
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_CSD_CIF_BUTXUJ
_audit_creation_date 1984-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BUTXUJ
_database_code_depnum_ccdc_archive 'CCDC 1117410'
_chemical_formula_sum 'C36 H86 Li2 O4 Si6'
_chemical_formula_moiety
;
C16 H32 Li1 O4 1+,C20 H54 Li1 Si6 1-
;
_journal_coden_Cambridge 182
_journal_year 1983
_journal_page_first 827
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"C.Eaborn"
"P.B.Hitchcock"
"J.D.Smith"
"A.C.Sullivan"
_chemical_name_systematic
;
tetrakis(Tetrahydrofuran)-lithium bis(tris(trimethylsilyl)-methyl)-lithium
;
_cell_volume   2633.203
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 0.97
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
C(27) is two-fold disordered. One position is retained.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.18
_refine_ls_wR_factor_gt 0.18
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.411(3)
_cell_length_b 12.045(3)
_cell_length_c 23.354(7)
_cell_angle_alpha 94.47(2)
_cell_angle_beta 90.09(3)
_cell_angle_gamma 93.86(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Li 1.13
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.22620 -0.17270 0.51750
Si2 Si 0.02360 -0.11720 0.61750
Si3 Si -0.08380 -0.25290 0.50980
C1 C 0.03810 -0.15200 0.53870
C2 C 0.35540 -0.08070 0.56670
C3 C 0.29690 -0.31470 0.52250
C4 C 0.27410 -0.13270 0.44120
C5 C 0.13380 -0.21340 0.66810
C6 C 0.07850 0.02620 0.64850
C7 C -0.17970 -0.14540 0.63850
C8 C -0.09580 -0.38860 0.55310
C9 C -0.27420 -0.20790 0.49450
C10 C -0.03900 -0.30890 0.43380
Li1 Li 0.00000 0.00000 0.50000
Si4 Si 0.07560 0.10430 0.12590
Si5 Si 0.01890 0.25980 0.03160
Si6 Si -0.22840 0.12200 0.08070
C11 C -0.04200 0.13120 0.06780
C12 C 0.24710 0.04390 0.10100
C13 C 0.11500 0.23550 0.18310
C14 C -0.01720 -0.00570 0.17120
C15 C -0.02860 0.25320 -0.04990
C16 C -0.06620 0.39040 0.06470
C17 C 0.22560 0.29340 0.03760
C18 C -0.34430 0.17470 0.01850
C19 C -0.31890 -0.02850 0.08460
C20 C -0.28120 0.20010 0.15570
Li2 Li 0.00000 0.00000 0.00000
Li3 Li 0.63760 0.37050 0.75810
O1 O 0.56560 0.40490 0.82930
O2 O 0.84740 0.38110 0.75210
O3 O 0.55930 0.45780 0.69950
O4 O 0.57560 0.20560 0.73740
C21 C 0.56640 0.34360 0.87090
C22 C 0.52460 0.40070 0.92980
C23 C 0.40050 0.42470 0.90450
C24 C 0.49670 0.49180 0.86450
C25 C 0.93190 0.47050 0.72320
C26 C 1.06410 0.46390 0.74790
C27 C 1.04100 0.35940 0.76950
C28 C 0.94410 0.34950 0.79900
C29 C 0.51850 0.58090 0.71440
C30 C 0.50570 0.59780 0.65450
C31 C 0.49170 0.49470 0.60980
C32 C 0.52140 0.40130 0.64700
C33 C 0.66440 0.11700 0.73760
C34 C 0.55580 0.00450 0.73110
C35 C 0.44420 0.04240 0.74430
C36 C 0.43020 0.16250 0.72150
C1A C -0.03810 0.15200 0.46130
Si1A Si -0.22620 0.17270 0.48250
Si2A Si -0.02360 0.11720 0.38250
Si3A Si 0.08380 0.25290 0.49020
C2A C -0.35540 0.08070 0.43330
C3A C -0.29690 0.31470 0.47750
C4A C -0.27410 0.13270 0.55880
C5A C -0.13380 0.21340 0.33190
C6A C -0.07850 -0.02620 0.35150
C7A C 0.17970 0.14540 0.36150
C8A C 0.09580 0.38860 0.44690
C9A C 0.27420 0.20790 0.50550
C10A C 0.03900 0.30890 0.56620
C11A C 0.04200 -0.13120 -0.06780
Si4A Si -0.07560 -0.10430 -0.12590
Si5A Si -0.01890 -0.25980 -0.03160
Si6A Si 0.22840 -0.12200 -0.08070
C12A C -0.24710 -0.04390 -0.10100
C13A C -0.11500 -0.23550 -0.18310
C14A C 0.01720 0.00570 -0.17120
C15A C 0.02860 -0.25320 0.04990
C16A C 0.06620 -0.39040 -0.06470
C17A C -0.22560 -0.29340 -0.03760
C18A C 0.34430 -0.17470 -0.01850
C19A C 0.31890 0.02850 -0.08460
C20A C 0.28120 -0.20010 -0.15570
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 C1 1.867 1_555 1_555
Si2 C1 1.863 1_555 1_555
Si3 C1 1.712 1_555 1_555
C1 Li1 2.155 1_555 1_555
C2 Si1 1.908 1_555 1_555
C3 Si1 1.888 1_555 1_555
C4 Si1 1.928 1_555 1_555
C5 Si2 2.046 1_555 1_555
C6 Si2 1.860 1_555 1_555
C7 Si2 1.989 1_555 1_555
C8 Si3 1.985 1_555 1_555
C9 Si3 1.947 1_555 1_555
C10 Si3 1.907 1_555 1_555
Li1 C1A 2.155 1_555 1_555
Si4 C11 1.812 1_555 1_555
Si5 C11 1.878 1_555 1_555
Si6 C11 1.778 1_555 1_555
C11 Li2 2.204 1_555 1_555
C12 Si4 1.889 1_555 1_555
C13 Si4 2.002 1_555 1_555
C14 Si4 1.924 1_555 1_555
C15 Si5 1.949 1_555 1_555
C16 Si5 1.922 1_555 1_555
C17 Si5 1.963 1_555 1_555
C18 Si6 1.984 1_555 1_555
C19 Si6 1.959 1_555 1_555
C20 Si6 2.002 1_555 1_555
Li2 C11A 2.204 1_555 1_555
Li3 O1 1.825 1_555 1_555
O1 C21 1.266 1_555 1_555
O2 Li3 1.976 1_555 1_555
O3 Li3 1.961 1_555 1_555
O4 Li3 2.052 1_555 1_555
C21 C22 1.553 1_555 1_555
C22 C23 1.366 1_555 1_555
C23 C24 1.539 1_555 1_555
C24 O1 1.467 1_555 1_555
C25 O2 1.499 1_555 1_555
C26 C25 1.380 1_555 1_555
C27 C26 1.396 1_555 1_555
C28 O2 1.510 1_555 1_555
C29 O3 1.570 1_555 1_555
C30 C29 1.435 1_555 1_555
C31 C30 1.557 1_555 1_555
C32 O3 1.389 1_555 1_555
C33 O4 1.399 1_555 1_555
C34 C33 1.639 1_555 1_555
C35 C34 1.204 1_555 1_555
C36 O4 1.467 1_555 1_555
C1A Si1A 1.867 1_555 1_555
Si1A C2A 1.908 1_555 1_555
Si2A C1A 1.863 1_555 1_555
Si3A C1A 1.712 1_555 1_555
C3A Si1A 1.888 1_555 1_555
C4A Si1A 1.928 1_555 1_555
C5A Si2A 2.046 1_555 1_555
C6A Si2A 1.860 1_555 1_555
C7A Si2A 1.989 1_555 1_555
C8A Si3A 1.985 1_555 1_555
C9A Si3A 1.947 1_555 1_555
C10A Si3A 1.907 1_555 1_555
C11A Si4A 1.812 1_555 1_555
Si4A C12A 1.889 1_555 1_555
Si5A C11A 1.878 1_555 1_555
Si6A C11A 1.778 1_555 1_555
C13A Si4A 2.002 1_555 1_555
C14A Si4A 1.924 1_555 1_555
C15A Si5A 1.949 1_555 1_555
C16A Si5A 1.922 1_555 1_555
C17A Si5A 1.963 1_555 1_555
C18A Si6A 1.984 1_555 1_555
C19A Si6A 1.959 1_555 1_555
C20A Si6A 2.002 1_555 1_555
C27 C28 1.149 1_555 1_555
C31 C32 1.514 1_555 1_555
C35 C36 1.593 1_555 1_555
#END

data_CSD_CIF_CEDNII
_audit_creation_date 1984-10-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CEDNII
_database_code_depnum_ccdc_archive 'CCDC 1122168'
_chemical_formula_sum 'C108 H150 Li6 N21 O5 P5'
_chemical_formula_moiety
;
C24 H72 Li1 N12 O4 P4 1+,C84 H78 Li5 N9 O1 P1 1-
;
_journal_coden_Cambridge 182
_journal_year 1984
_journal_page_first 226
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"D.Barr"
"W.Clegg"
"R.E.Mulvey"
"R.Snaith"
_chemical_name_systematic
;
tetrakis(Hexamethylphosphoramide)-lithium 
tris(μ₃-diphenylmethyleneimido)-tris(μ₂-diphenylmethyleneimido)-hexameth
ylphosphoramide-penta-lithium
;
_chemical_melting_point 422.15
_cell_volume   6012.620
_exptl_crystal_colour 'orange-red'
_exptl_special_details
;
Melting point range 422.15-464.15K

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.15
_refine_ls_wR_factor_gt 0.15
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 15.965(2)
_cell_length_b 25.883(3)
_cell_length_c 16.532(2)
_cell_angle_alpha 90
_cell_angle_beta 118.34(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Li 1.06
N 0.68
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.33210 0.50000 0.16630
Li2 Li 0.19130 0.56370 0.12550
Li3 Li 0.36630 0.57970 0.09850
Li4 Li 0.39120 0.57570 0.29180
Li5 Li 0.29750 0.66480 0.17670
O1 O 0.35040 0.43000 0.16900
P1 P 0.36070 0.37170 0.16510
N1 N 0.43890 0.35920 0.13180
C1 C 0.52210 0.39150 0.15410
C2 C 0.42990 0.31740 0.06870
N2 N 0.25950 0.34640 0.09290
C3 C 0.22650 0.29650 0.10790
C4 C 0.19720 0.36690 0.00140
N3 N 0.39530 0.34640 0.26580
C5 C 0.36270 0.36450 0.32980
C6 C 0.46280 0.30380 0.30380
N4 N 0.27810 0.52940 0.25140
C7 C 0.23800 0.50200 0.28720
C8 C 0.28580 0.48950 0.38880
C9 C 0.35770 0.52220 0.44940
C10 C 0.40850 0.50970 0.54250
C11 C 0.38740 0.46440 0.57500
C12 C 0.31550 0.43170 0.51440
C13 C 0.26470 0.44430 0.42130
C14 C 0.13810 0.47990 0.23150
C15 C 0.07290 0.48090 0.26520
C16 C -0.01980 0.46330 0.21070
C17 C -0.04740 0.44470 0.12230
C18 C 0.01780 0.44380 0.08860
C19 C 0.11050 0.46140 0.14310
N5 N 0.23940 0.53770 0.04270
C20 C 0.19520 0.51820 -0.03460
C21 C 0.08790 0.50930 -0.08620
C22 C 0.03400 0.54770 -0.07330
C23 C -0.06450 0.54220 -0.11190
C24 C -0.10900 0.49830 -0.16350
C25 C -0.05510 0.45990 -0.17640
C26 C 0.04340 0.46550 -0.13780
C27 C 0.24810 0.49790 -0.08980
C28 C 0.34080 0.47910 -0.03980
C29 C 0.38870 0.46040 -0.08570
C30 C 0.34390 0.46040 -0.18150
C31 C 0.25130 0.47920 -0.23150
C32 C 0.20340 0.49790 -0.18560
N6 N 0.45230 0.54600 0.21250
C33 C 0.53600 0.53350 0.24780
C34 C 0.59230 0.51570 0.34780
C35 C 0.54610 0.48520 0.38390
C36 C 0.59270 0.47140 0.47660
C37 C 0.68560 0.48810 0.53310
C38 C 0.73190 0.51870 0.49700
C39 C 0.68530 0.53240 0.40430
C40 C 0.59030 0.52510 0.19170
C41 C 0.56170 0.55340 0.11100
C42 C 0.60520 0.54490 0.05630
C43 C 0.67740 0.50820 0.08230
C44 C 0.70600 0.47990 0.16300
C45 C 0.66240 0.48840 0.21770
N7 N 0.15970 0.63860 0.12200
C46 C 0.08500 0.66660 0.09180
C47 C 0.09050 0.72560 0.08810
C48 C 0.15030 0.74720 0.05730
C49 C 0.15740 0.80080 0.05330
C50 C 0.10460 0.83270 0.08020
C51 C 0.04470 0.81110 0.11090
C52 C 0.03770 0.75750 0.11490
C53 C -0.01700 0.64810 0.05690
C54 C -0.09440 0.67190 -0.01620
C55 C -0.18560 0.65160 -0.04860
C56 C -0.19960 0.60740 -0.00810
C57 C -0.12220 0.58370 0.06500
C58 C -0.03100 0.60400 0.09740
N8 N 0.35290 0.65880 0.08830
C59 C 0.37080 0.68950 0.03790
C60 C 0.40570 0.66940 -0.02820
C61 C 0.36000 0.62620 -0.08160
C62 C 0.39280 0.60430 -0.13840
C63 C 0.47130 0.62540 -0.14190
C64 C 0.51710 0.66860 -0.08850
C65 C 0.48430 0.69050 -0.03170
C66 C 0.37490 0.74750 0.04510
C67 C 0.39930 0.77100 0.12940
C68 C 0.39710 0.82470 0.13540
C69 C 0.37040 0.85490 0.05710
C70 C 0.34600 0.83150 -0.02720
C71 C 0.34820 0.77780 -0.03320
N9 N 0.38740 0.64890 0.31100
C72 C 0.42100 0.68040 0.38050
C73 C 0.40800 0.73730 0.37360
C74 C 0.48340 0.77100 0.42280
C75 C 0.46910 0.82430 0.41180
C76 C 0.37930 0.84380 0.35160
C77 C 0.30380 0.81000 0.30230
C78 C 0.31820 0.75680 0.31330
C79 C 0.48040 0.65970 0.47780
C80 C 0.46640 0.68170 0.54740
C81 C 0.51810 0.66390 0.63750
C82 C 0.58380 0.62400 0.65800
C83 C 0.59780 0.60190 0.58840
C84 C 0.54610 0.61980 0.49830
Li6 Li 0.97320 0.73740 0.49540
O2 O 0.85880 0.73080 0.38250
P2 P 0.76360 0.73110 0.30360
N10 N 0.76260 0.70710 0.21240
C85 C 0.77300 0.73860 0.14450
C86 C 0.73930 0.65350 0.18270
N11 N 0.71800 0.78910 0.27930
C87 C 0.64120 0.80130 0.18780
C88 C 0.71930 0.82400 0.34920
N12 N 0.69610 0.69540 0.32990
C89 C 0.59690 0.68400 0.26510
C90 C 0.71860 0.68370 0.42450
O3 O 1.05910 0.68850 0.49640
P3 P 1.09050 0.63930 0.46580
N13 N 1.11500 0.65370 0.38410
C91 C 1.17880 0.62390 0.36150
C92 C 1.08030 0.70030 0.32810
N14 N 0.99600 0.60330 0.42570
C93 C 0.94810 0.58170 0.33310
C94 C 0.95700 0.58320 0.48340
N15 N 1.17890 0.60770 0.54570
C95 C 1.18520 0.55140 0.54680
C96 C 1.26980 0.63160 0.60800
O4 O 0.95220 0.72190 0.59290
P4 P 0.95910 0.72040 0.68520
N16 N 0.87730 0.68270 0.68440
C97 C 0.87240 0.62740 0.66570
C98 C 0.79990 0.70000 0.70120
N17 N 1.06320 0.69810 0.75780
C99 C 1.07800 0.67560 0.84460
C100 C 1.14340 0.68830 0.74060
N18 N 0.94790 0.77910 0.71560
C101 C 0.99520 0.79090 0.81370
C102 C 0.94200 0.82430 0.66030
O5 O 1.02780 0.79700 0.49570
P5 P 1.08200 0.84460 0.50240
N19 N 1.19850 0.83080 0.57600
C103 C 1.26530 0.86960 0.57670
C104 C 1.23180 0.80690 0.66610
N20 N 1.03400 0.87750 0.55710
C105 C 1.10110 0.88070 0.65510
C106 C 0.94310 0.90200 0.53480
N21 N 1.03720 0.86860 0.39140
C107 C 1.00440 0.82760 0.32240
C108 C 0.95830 0.89390 0.39690
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 O1 1.832 1_555 1_555
Li2 N4 2.074 1_555 1_555
Li3 N5 2.089 1_555 1_555
Li4 N4 1.999 1_555 1_555
Li5 N7 2.056 1_555 1_555
O1 P1 1.523 1_555 1_555
P1 N1 1.618 1_555 1_555
N1 C1 1.461 1_555 1_555
C2 N1 1.462 1_555 1_555
N2 P1 1.623 1_555 1_555
C3 N2 1.460 1_555 1_555
C4 N2 1.460 1_555 1_555
N3 P1 1.622 1_555 1_555
C5 N3 1.460 1_555 1_555
C6 N3 1.459 1_555 1_555
N4 Li1 2.110 1_555 1_555
C7 N4 1.274 1_555 1_555
C8 C7 1.514 1_555 1_555
C9 C8 1.395 1_555 1_555
C10 C9 1.395 1_555 1_555
C11 C10 1.396 1_555 1_555
C12 C11 1.395 1_555 1_555
C13 C8 1.394 1_555 1_555
C14 C7 1.525 1_555 1_555
C15 C14 1.395 1_555 1_555
C16 C15 1.394 1_555 1_555
C17 C16 1.397 1_555 1_555
C18 C17 1.395 1_555 1_555
C19 C14 1.396 1_555 1_555
N5 Li1 2.109 1_555 1_555
C20 N5 1.237 1_555 1_555
C21 C20 1.526 1_555 1_555
C22 C21 1.396 1_555 1_555
C23 C22 1.396 1_555 1_555
C24 C23 1.396 1_555 1_555
C25 C24 1.396 1_555 1_555
C26 C21 1.394 1_555 1_555
C27 C20 1.598 1_555 1_555
C28 C27 1.396 1_555 1_555
C29 C28 1.395 1_555 1_555
C30 C29 1.394 1_555 1_555
C31 C30 1.395 1_555 1_555
C32 C27 1.394 1_555 1_555
N6 Li1 2.072 1_555 1_555
C33 N6 1.221 1_555 1_555
C34 C33 1.531 1_555 1_555
C35 C34 1.393 1_555 1_555
C36 C35 1.395 1_555 1_555
C37 C36 1.394 1_555 1_555
C38 C37 1.396 1_555 1_555
C39 C34 1.395 1_555 1_555
C40 C33 1.556 1_555 1_555
C41 C40 1.395 1_555 1_555
C42 C41 1.395 1_555 1_555
C43 C42 1.395 1_555 1_555
C44 C43 1.395 1_555 1_555
C45 C40 1.394 1_555 1_555
N7 Li2 1.997 1_555 1_555
C46 N7 1.277 1_555 1_555
C47 C46 1.533 1_555 1_555
C48 C47 1.395 1_555 1_555
C49 C48 1.396 1_555 1_555
C50 C49 1.395 1_555 1_555
C51 C50 1.395 1_555 1_555
C52 C47 1.394 1_555 1_555
C53 C46 1.524 1_555 1_555
C54 C53 1.396 1_555 1_555
C55 C54 1.394 1_555 1_555
C56 C55 1.396 1_555 1_555
C57 C56 1.395 1_555 1_555
C58 C53 1.394 1_555 1_555
N8 Li3 2.057 1_555 1_555
C59 N8 1.278 1_555 1_555
C60 C59 1.534 1_555 1_555
C61 C60 1.397 1_555 1_555
C62 C61 1.394 1_555 1_555
C63 C62 1.393 1_555 1_555
C64 C63 1.397 1_555 1_555
C65 C60 1.395 1_555 1_555
C66 C59 1.505 1_555 1_555
C67 C66 1.396 1_555 1_555
C68 C67 1.395 1_555 1_555
C69 C68 1.394 1_555 1_555
C70 C69 1.395 1_555 1_555
C71 C66 1.396 1_555 1_555
N9 Li4 1.927 1_555 1_555
C72 N9 1.299 1_555 1_555
C73 C72 1.484 1_555 1_555
C74 C73 1.394 1_555 1_555
C75 C74 1.396 1_555 1_555
C76 C75 1.395 1_555 1_555
C77 C76 1.396 1_555 1_555
C78 C73 1.395 1_555 1_555
C79 C72 1.525 1_555 1_555
C80 C79 1.394 1_555 1_555
C81 C80 1.395 1_555 1_555
C82 C81 1.394 1_555 1_555
C83 C82 1.395 1_555 1_555
C84 C79 1.394 1_555 1_555
Li6 O2 1.901 1_555 1_555
O2 P2 1.459 1_555 1_555
P2 N10 1.624 1_555 1_555
N10 C85 1.459 1_555 1_555
C86 N10 1.460 1_555 1_555
N11 P2 1.633 1_555 1_555
C87 N11 1.460 1_555 1_555
C88 N11 1.459 1_555 1_555
N12 P2 1.628 1_555 1_555
C89 N12 1.460 1_555 1_555
C90 N12 1.461 1_555 1_555
O3 Li6 1.860 1_555 1_555
P3 O3 1.539 1_555 1_555
N13 P3 1.618 1_555 1_555
C91 N13 1.461 1_555 1_555
C92 N13 1.460 1_555 1_555
N14 P3 1.623 1_555 1_555
C93 N14 1.459 1_555 1_555
C94 N14 1.460 1_555 1_555
N15 P3 1.623 1_555 1_555
C95 N15 1.460 1_555 1_555
C96 N15 1.460 1_555 1_555
O4 Li6 1.840 1_555 1_555
P4 O4 1.477 1_555 1_555
N16 P4 1.625 1_555 1_555
C97 N16 1.459 1_555 1_555
C98 N16 1.460 1_555 1_555
N17 P4 1.625 1_555 1_555
C99 N17 1.460 1_555 1_555
C100 N17 1.460 1_555 1_555
N18 P4 1.637 1_555 1_555
C101 N18 1.460 1_555 1_555
C102 N18 1.460 1_555 1_555
O5 Li6 1.771 1_555 1_555
P5 O5 1.479 1_555 1_555
N19 P5 1.708 1_555 1_555
C103 N19 1.461 1_555 1_555
C104 N19 1.460 1_555 1_555
N20 P5 1.670 1_555 1_555
C105 N20 1.460 1_555 1_555
C106 N20 1.462 1_555 1_555
N21 P5 1.737 1_555 1_555
C107 N21 1.461 1_555 1_555
C108 N21 1.460 1_555 1_555
Li2 N5 1.978 1_555 1_555
Li3 N6 1.934 1_555 1_555
Li4 N6 2.115 1_555 1_555
Li5 N8 2.042 1_555 1_555
Li5 N9 2.033 1_555 1_555
C12 C13 1.396 1_555 1_555
C18 C19 1.394 1_555 1_555
C25 C26 1.396 1_555 1_555
C31 C32 1.395 1_555 1_555
C38 C39 1.395 1_555 1_555
C44 C45 1.396 1_555 1_555
C51 C52 1.396 1_555 1_555
C57 C58 1.394 1_555 1_555
C64 C65 1.394 1_555 1_555
C70 C71 1.395 1_555 1_555
C77 C78 1.394 1_555 1_555
C83 C84 1.395 1_555 1_555
#END

data_CSD_CIF_COHZAA
_audit_creation_date 2000-05-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD COHZAA
_database_code_depnum_ccdc_archive 'CCDC 1128897'
_chemical_formula_sum 'C19 H46 Li2 N7 Na1'
_chemical_formula_moiety
;
C19 H46 Li2 N7 1+,Na1 1-
;
_journal_coden_Cambridge 511
_journal_volume 65
_journal_year 1993
_journal_page_first 435
_journal_name_full 'Pure Appl.Chem. '
loop_
_publ_author_name
"J.L.Dye"
"R.H.Huang"
_chemical_name_systematic
;
(μ₂-Methylamido)-bis((1,4,7-trimethyl-1,4,7-triazacyclononane)-lithium) 
sodide
;
_cell_volume   6033.466
_exptl_special_details
;
Pbca polymorph
Also crystallizes in P212121 with the same molecular structure

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.047
_refine_ls_wR_factor_gt 0.047
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-1/2-y,-1/2+z
_cell_length_a 14.9975(53)
_cell_length_b 17.7177(42)
_cell_length_c 22.7060(72)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Li 1.13
N 0.68
Na 0.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.1963(2) 0.8924(1) 0.0924(1)
N1 N 0.5274(2) 1.3583(2) -0.1636(1)
N2 N 0.5419(3) 1.2288(2) -0.2390(2)
N3 N 0.4363(2) 1.3560(2) -0.2745(2)
N4 N 0.2168(3) 1.1501(2) -0.0402(2)
N5 N 0.2890(2) 1.0580(2) -0.1330(2)
N6 N 0.4029(3) 1.1179(2) -0.0448(2)
N7 N 0.3212(2) 1.2501(2) -0.1630(2)
C1 C 0.6063(3) 1.3085(3) -0.1594(2)
C2 C 0.6235(3) 1.2656(3) -0.2162(2)
C3 C 0.5257(3) 1.2430(3) -0.3017(2)
C4 C 0.5062(4) 1.3254(3) -0.3142(2)
C5 C 0.4614(3) 1.4279(3) -0.2470(2)
C6 C 0.5397(4) 1.4205(3) -0.2065(2)
C7 C 0.5039(4) 1.3862(3) -0.1049(2)
C8 C 0.5441(4) 1.1471(3) -0.2283(2)
C9 C 0.3505(3) 1.3625(3) -0.3047(2)
C10 C 0.1748(4) 1.0781(3) -0.0550(3)
C11 C 0.1958(4) 1.0502(3) -0.1129(2)
C12 C 0.3515(4) 1.0097(3) -0.1026(2)
C13 C 0.4248(4) 1.0458(3) -0.0744(3)
C14 C 0.3540(4) 1.1060(4) 0.0095(2)
C15 C 0.2708(4) 1.1463(3) 0.0138(2)
C16 C 0.1498(4) 1.2099(3) -0.0346(2)
C17 C 0.2921(4) 1.0484(3) -0.1970(2)
C18 C 0.4854(4) 1.1600(3) -0.0358(2)
C19 C 0.2760(3) 1.3187(3) -0.1439(2)
Li1 Li 0.3144(6) 1.1686(4) -0.1051(3)
Li2 Li 0.4317(6) 1.2856(4) -0.1995(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.479 1_555 1_555
N2 C2 1.480 1_555 1_555
N3 C4 1.485 1_555 1_555
N4 C10 1.462 1_555 1_555
N5 C11 1.477 1_555 1_555
N6 C13 1.480 1_555 1_555
N7 C19 1.458 1_555 1_555
C1 C2 1.519 1_555 1_555
C3 N2 1.466 1_555 1_555
C4 C3 1.516 1_555 1_555
C5 N3 1.468 1_555 1_555
C6 N1 1.482 1_555 1_555
C7 N1 1.465 1_555 1_555
C8 N2 1.468 1_555 1_555
C9 N3 1.463 1_555 1_555
C10 C11 1.439 1_555 1_555
C12 N5 1.445 1_555 1_555
C13 C12 1.424 1_555 1_555
C14 N6 1.450 1_555 1_555
C15 N4 1.471 1_555 1_555
C16 N4 1.466 1_555 1_555
C17 N5 1.464 1_555 1_555
C18 N6 1.459 1_555 1_555
Li1 N4 2.103 1_555 1_555
Li2 N1 2.094 1_555 1_555
N2 Li2 2.133 1_555 1_555
N3 Li2 2.112 1_555 1_555
N5 Li1 2.094 1_555 1_555
N6 Li1 2.108 1_555 1_555
N7 Li1 1.955 1_555 1_555
N7 Li2 1.957 1_555 1_555
C5 C6 1.497 1_555 1_555
C14 C15 1.441 1_555 1_555
#END

data_CSD_CIF_COJDIO
_audit_creation_date 2000-05-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD COJDIO
_database_code_depnum_ccdc_archive 'CCDC 1128930'
_chemical_formula_sum 'C14 H34 Li1 N2 Na1 O6'
_chemical_formula_moiety
;
C14 H34 Li1 N2 O6 1+,Na1 1-
;
_journal_coden_Cambridge 511
_journal_volume 65
_journal_year 1993
_journal_page_first 435
_journal_name_full 'Pure Appl.Chem. '
loop_
_publ_author_name
"J.L.Dye"
"R.H.Huang"
_chemical_name_systematic
;
(18-Crown-6)-bis(methylamine)-lithium sodide
;
_cell_volume   2484.913
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 13.8772(53)
_cell_length_b 12.4072(40)
_cell_length_c 15.7071(67)
_cell_angle_alpha 90
_cell_angle_beta 113.243(27)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.13
N 0.68
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.29682(9) 0.19044(8) 0.35369(7)
O1 O 0.7614(1) 0.0495(1) 0.9746(1)
O2 O 0.9542(1) 0.1611(1) 1.0173(1)
O3 O 0.9460(1) 0.3643(1) 0.9291(1)
O4 O 0.7931(1) 0.3956(1) 0.7477(1)
O5 O 0.6125(1) 0.2768(1) 0.6913(1)
O6 O 0.6154(1) 0.0886(1) 0.7904(1)
N1 N 0.8380(2) 0.1341(2) 0.8017(2)
N2 N 0.7215(2) 0.2944(2) 0.9188(2)
C1 C 0.8616(2) 0.0072(2) 1.0315(2)
C2 C 0.9311(2) 0.0972(2) 1.0821(2)
C3 C 1.0210(2) 0.2490(2) 1.0596(2)
C4 C 1.0402(2) 0.3122(2) 0.9871(2)
C5 C 0.9618(2) 0.4336(2) 0.8634(2)
C6 C 0.8585(2) 0.4799(2) 0.8019(2)
C7 C 0.6973(2) 0.4362(2) 0.6793(2)
C8 C 0.6352(2) 0.3435(2) 0.6276(2)
C9 C 0.5519(2) 0.1836(3) 0.6485(2)
C10 C 0.5221(2) 0.1259(3) 0.7176(2)
C11 C 0.5945(2) 0.0193(3) 0.8536(2)
C12 C 0.6938(2) -0.0305(2) 0.9172(2)
C13 C 0.8999(2) 0.1395(2) 0.7460(2)
C14 C 0.6908(5) 0.3838(4) 0.9496(4)
Li1 Li 0.7461(4) 0.2575(5) 0.8082(3)
H1 H 0.853(2) -0.044(2) 1.076(2)
H2 H 0.887(2) -0.031(2) 0.990(2)
H3 H 0.994(2) 0.072(2) 1.127(2)
H4 H 0.894(2) 0.141(2) 1.113(1)
H5 H 0.986(2) 0.294(2) 1.092(2)
H6 H 1.090(2) 0.225(2) 1.109(2)
H7 H 1.066(2) 0.265(2) 0.947(1)
H8 H 1.094(2) 0.365(2) 1.016(1)
H9 H 1.013(2) 0.492(2) 0.898(1)
H10 H 0.995(1) 0.392(1) 0.826(1)
H11 H 0.870(2) 0.539(2) 0.761(2)
H12 H 0.822(2) 0.515(2) 0.839(1)
H13 H 0.661(2) 0.476(2) 0.712(1)
H14 H 0.713(2) 0.487(2) 0.638(2)
H15 H 0.672(2) 0.298(2) 0.597(1)
H16 H 0.568(2) 0.363(2) 0.578(2)
H17 H 0.487(2) 0.208(2) 0.593(2)
H18 H 0.595(2) 0.134(2) 0.624(2)
H19 H 0.483(2) 0.067(2) 0.690(2)
H20 H 0.484(2) 0.178(2) 0.748(2)
H21 H 0.563(2) 0.063(2) 0.888(2)
H22 H 0.546(2) -0.039(2) 0.817(2)
H23 H 0.730(2) -0.067(2) 0.882(2)
H24 H 0.678(2) -0.084(2) 0.958(2)
H25 H 0.932(2) 0.073(2) 0.744(2)
H26 H 0.854(2) 0.156(2) 0.686(2)
H27 H 0.952(2) 0.201(3) 0.771(2)
H28 H 0.872(2) 0.123(2) 0.856(2)
H29 H 0.799(2) 0.079(2) 0.784(2)
H30 H 0.780(4) 0.337(4) 0.955(4)
H31 H 0.730(2) 0.238(2) 0.949(2)
H32 H 0.681(2) 0.440(3) 0.913(2)
H33 H 0.618(2) 0.317(3) 0.906(2)
H34 H 0.675(3) 0.390(3) 0.998(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.424 1_555 1_555
O2 C2 1.423 1_555 1_555
O3 C4 1.420 1_555 1_555
O4 C6 1.426 1_555 1_555
O5 C8 1.426 1_555 1_555
O6 C10 1.425 1_555 1_555
N1 C13 1.449 1_555 1_555
N2 C14 1.345 1_555 1_555
C1 C2 1.485 1_555 1_555
C2 H3 0.933 1_555 1_555
C3 O2 1.416 1_555 1_555
C4 C3 1.491 1_555 1_555
C5 O3 1.425 1_555 1_555
C6 C5 1.492 1_555 1_555
C7 O4 1.431 1_555 1_555
C8 C7 1.474 1_555 1_555
C9 O5 1.432 1_555 1_555
C10 C9 1.489 1_555 1_555
C11 O6 1.427 1_555 1_555
C12 O1 1.418 1_555 1_555
C13 H25 0.944 1_555 1_555
C14 H32 0.879 1_555 1_555
Li1 O4 2.180 1_555 1_555
H1 C1 0.986 1_555 1_555
H2 C1 0.977 1_555 1_555
H4 C2 0.997 1_555 1_555
H5 C3 1.001 1_555 1_555
H6 C3 1.011 1_555 1_555
H7 C4 1.023 1_555 1_555
H8 C4 0.962 1_555 1_555
H9 C5 1.010 1_555 1_555
H10 C5 1.019 1_555 1_555
H11 C6 1.028 1_555 1_555
H12 C6 1.009 1_555 1_555
H13 C7 0.983 1_555 1_555
H14 C7 0.988 1_555 1_555
H15 C8 1.002 1_555 1_555
H16 C8 0.981 1_555 1_555
H17 C9 1.021 1_555 1_555
H18 C9 1.033 1_555 1_555
H19 C10 0.911 1_555 1_555
H20 C10 1.060 1_555 1_555
H21 C11 0.982 1_555 1_555
H22 C11 1.001 1_555 1_555
H23 C12 0.991 1_555 1_555
H24 C12 1.005 1_555 1_555
H26 C13 0.928 1_555 1_555
H27 C13 1.017 1_555 1_555
H28 N1 0.807 1_555 1_555
H29 N1 0.848 1_555 1_555
H30 N2 0.947 1_555 1_555
H31 N2 0.827 1_555 1_555
H33 C14 1.277 1_555 1_555
H34 C14 0.874 1_555 1_555
O5 Li1 2.044 1_555 1_555
N1 Li1 2.021 1_555 1_555
N2 Li1 1.952 1_555 1_555
C11 C12 1.481 1_555 1_555
#END

data_CSD_CIF_COJFAI
_audit_creation_date 2000-05-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD COJFAI
_database_code_depnum_ccdc_archive 'CCDC 1128933'
_chemical_formula_sum 'C50 H106 Li1 N2 Na1 O24'
_chemical_formula_moiety
;
4(C12 H24 O6),C2 H10 Li1 N2 1+,Na1 1-
;
_journal_coden_Cambridge 511
_journal_volume 65
_journal_year 1993
_journal_page_first 435
_journal_name_full 'Pure Appl.Chem. '
loop_
_publ_author_name
"J.L.Dye"
"R.H.Huang"
_chemical_name_systematic
;
tetrakis(18-Crown-6) bis(methylamine)-lithium sodide
;
_cell_volume   1641.783
_exptl_special_details
;
Values for cell parameters b, c, beta and gamma are published

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
Structure may be disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.048
_refine_ls_wR_factor_gt 0.048
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 -x,-y,-z
5 -z,-x,-y
6 -y,-z,-x
_cell_length_a 11.9817(66)
_cell_length_b 11.9817(66)
_cell_length_c 11.9817(66)
_cell_angle_alpha 99.413(33)
_cell_angle_beta 99.413(33)
_cell_angle_gamma 99.413(33)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.68
N 0.68
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.50000 0.50000 0.50000
O1 O 0.1706(1) -0.1290(1) -0.0081(1)
C1 C 0.1401(2) -0.2398(2) 0.0189(2)
C2 C 0.2240(2) -0.1342(2) -0.1059(2)
H1 H 0.074(2) -0.288(2) -0.043(2)
H2 H 0.209(2) -0.277(2) 0.021(2)
H3 H 0.297(2) -0.156(2) -0.088(2)
H4 H 0.171(2) -0.194(2) -0.168(2)
O2 O 0.4586(1) 0.1544(1) 0.1149(1)
O3 O 0.4922(1) -0.0712(1) 0.2721(1)
O4 O 0.4693(1) -0.2538(1) 0.0613(1)
C3 C 0.4868(2) 0.1082(2) 0.2152(2)
C4 C 0.4522(2) -0.0203(2) 0.1777(2)
C5 C 0.4503(2) -0.1914(2) 0.2552(2)
C6 C 0.5069(2) -0.2643(2) 0.1764(2)
C7 C 0.5290(2) -0.3101(2) -0.0169(2)
C8 C 0.5011(2) 0.2748(2) 0.1306(2)
H5 H 0.572(2) 0.131(2) 0.251(2)
H6 H 0.448(2) 0.139(2) 0.274(2)
H7 H 0.480(2) -0.045(2) 0.110(2)
H8 H 0.367(2) -0.046(2) 0.152(2)
H9 H 0.466(2) -0.212(2) 0.329(2)
H10 H 0.368(2) -0.209(2) 0.227(2)
H11 H 0.486(2) -0.344(2) 0.182(2)
H12 H 0.593(2) -0.238(2) 0.200(2)
H13 H 0.615(2) -0.287(2) 0.014(2)
H14 H 0.504(2) -0.391(2) -0.028(2)
H15 H 0.587(2) 0.295(2) 0.162(2)
H16 H 0.468(2) 0.318(2) 0.187(2)
N1 N 0.1020(3) 0.10200 0.10200
C9 C 0.1801(4) 0.18000 0.18000
Li1 Li 0.00000 0.00000 0.00000
H17 H 0.25800 0.17500 0.17500
H18? H 0.16600 0.10900 0.16600
H19? H 0.17000 0.17000 0.10000
C2D C 0.1059(2) -0.2240(2) 0.1342(2)
O1D O 0.0081(1) -0.1706(1) 0.1290(1)
C1D C -0.0189(2) -0.1401(2) 0.2398(2)
C2B C -0.1342(2) -0.1059(2) 0.2240(2)
O1B O -0.1290(1) -0.0081(1) 0.1706(1)
C1B C -0.2398(2) 0.0189(2) 0.1401(2)
C2C C -0.2240(2) 0.1342(2) 0.1059(2)
O1C O -0.1706(1) 0.1290(1) 0.0081(1)
C1C C -0.1401(2) 0.2398(2) -0.0189(2)
C2A C -0.1059(2) 0.2240(2) -0.1342(2)
O1A O -0.0081(1) 0.1706(1) -0.1290(1)
C1A C 0.0189(2) 0.1401(2) -0.2398(2)
C2E C 0.1342(2) 0.1059(2) -0.2240(2)
O1E O 0.1290(1) 0.0081(1) -0.1706(1)
C1E C 0.2398(2) -0.0189(2) -0.1401(2)
H1E H 0.288(2) 0.043(2) -0.074(2)
H2E H 0.277(2) -0.021(2) -0.209(2)
H3E H 0.156(2) 0.088(2) -0.297(2)
H4E H 0.194(2) 0.168(2) -0.171(2)
H1A H -0.043(2) 0.074(2) -0.288(2)
H2A H 0.021(2) 0.209(2) -0.277(2)
H3A H -0.088(2) 0.297(2) -0.156(2)
H4A H -0.168(2) 0.171(2) -0.194(2)
H1C H -0.074(2) 0.288(2) 0.043(2)
H2C H -0.209(2) 0.277(2) -0.021(2)
H3C H -0.297(2) 0.156(2) 0.088(2)
H4C H -0.171(2) 0.194(2) 0.168(2)
H1B H -0.288(2) -0.043(2) 0.074(2)
H2B H -0.277(2) 0.021(2) 0.209(2)
H3B H -0.156(2) -0.088(2) 0.297(2)
H4B H -0.194(2) -0.168(2) 0.171(2)
H1D H 0.043(2) -0.074(2) 0.288(2)
H2D H -0.021(2) -0.209(2) 0.277(2)
H3D H 0.088(2) -0.297(2) 0.156(2)
H4D H 0.168(2) -0.171(2) 0.194(2)
C8C C 0.4989(2) -0.2748(2) -0.1306(2)
O2C O 0.5414(1) -0.1544(1) -0.1149(1)
C3C C 0.5132(2) -0.1082(2) -0.2152(2)
C4C C 0.5478(2) 0.0203(2) -0.1777(2)
O3C O 0.5078(1) 0.0712(1) -0.2721(1)
C5C C 0.5497(2) 0.1914(2) -0.2552(2)
C6C C 0.4931(2) 0.2643(2) -0.1764(2)
O4C O 0.5307(1) 0.2538(1) -0.0613(1)
C7C C 0.4710(2) 0.3101(2) 0.0169(2)
H13C H 0.385(2) 0.287(2) -0.014(2)
H14C H 0.496(2) 0.391(2) 0.028(2)
H11C H 0.514(2) 0.344(2) -0.182(2)
H12C H 0.407(2) 0.238(2) -0.200(2)
H9C H 0.534(2) 0.212(2) -0.329(2)
H10C H 0.632(2) 0.209(2) -0.227(2)
H7C H 0.520(2) 0.045(2) -0.110(2)
H8C H 0.633(2) 0.046(2) -0.152(2)
H5C H 0.428(2) -0.131(2) -0.251(2)
H6C H 0.552(2) -0.139(2) -0.274(2)
H15C H 0.413(2) -0.295(2) -0.162(2)
H16C H 0.532(2) -0.318(2) -0.187(2)
H17A H 0.17500 0.25800 0.17500
H17B H 0.17500 0.17500 0.25800
N1C N -0.1020(3) -0.10200 -0.10200
C9C C -0.1801(4) -0.18000 -0.18000
H17C H -0.25800 -0.17500 -0.17500
H17D H -0.17500 -0.25800 -0.17500
H17E H -0.17500 -0.17500 -0.25800
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.422 1_555 1_555
C1 H1 1.014 1_555 1_555
C2 O1 1.422 1_555 1_555
H2 C1 0.999 1_555 1_555
H3 C2 0.954 1_555 1_555
H4 C2 0.996 1_555 1_555
O2 C3 1.418 1_555 1_555
O3 C4 1.423 1_555 1_555
O4 C6 1.412 1_555 1_555
C3 C4 1.499 1_555 1_555
C4 H7 0.948 1_555 1_555
C5 O3 1.415 1_555 1_555
C6 C5 1.499 1_555 1_555
C7 O4 1.419 1_555 1_555
C8 O2 1.420 1_555 1_555
H5 C3 1.014 1_555 1_555
H6 C3 0.963 1_555 1_555
H8 C4 0.998 1_555 1_555
H9 C5 0.954 1_555 1_555
H10 C5 0.965 1_555 1_555
H11 C6 0.963 1_555 1_555
H12 C6 1.006 1_555 1_555
H13 C7 1.012 1_555 1_555
H14 C7 0.947 1_555 1_555
H15 C8 1.011 1_555 1_555
H16 C8 0.960 1_555 1_555
N1 C9 1.328 1_555 1_555
C9 H17 0.956 1_555 1_555
Li1 N1 1.736 1_555 1_555
C2D C1 1.496 1_555 1_555
O1D C2D 1.422 1_555 1_555
C1D O1D 1.422 1_555 1_555
C2B C1D 1.496 1_555 1_555
O1B C2B 1.422 1_555 1_555
C1B O1B 1.422 1_555 1_555
C2C C1B 1.496 1_555 1_555
O1C C2C 1.422 1_555 1_555
C1C O1C 1.422 1_555 1_555
C2A C1C 1.496 1_555 1_555
O1A C2A 1.422 1_555 1_555
C1A O1A 1.422 1_555 1_555
C2E C1A 1.496 1_555 1_555
O1E C2E 1.422 1_555 1_555
C1E C2 1.496 1_555 1_555
H1E C1E 1.014 1_555 1_555
H2E C1E 0.999 1_555 1_555
H3E C2E 0.954 1_555 1_555
H4E C2E 0.996 1_555 1_555
H1A C1A 1.014 1_555 1_555
H2A C1A 0.999 1_555 1_555
H3A C2A 0.954 1_555 1_555
H4A C2A 0.996 1_555 1_555
H1C C1C 1.014 1_555 1_555
H2C C1C 0.999 1_555 1_555
H3C C2C 0.954 1_555 1_555
H4C C2C 0.996 1_555 1_555
H1B C1B 1.014 1_555 1_555
H2B C1B 0.999 1_555 1_555
H3B C2B 0.954 1_555 1_555
H4B C2B 0.996 1_555 1_555
H1D C1D 1.014 1_555 1_555
H2D C1D 0.999 1_555 1_555
H3D C2D 0.954 1_555 1_555
H4D C2D 0.996 1_555 1_555
C8C C7 1.498 1_555 1_555
O2C C8C 1.420 1_555 1_555
C3C O2C 1.418 1_555 1_555
C4C C3C 1.499 1_555 1_555
O3C C4C 1.423 1_555 1_555
C5C O3C 1.415 1_555 1_555
C6C C5C 1.499 1_555 1_555
O4C C6C 1.412 1_555 1_555
C7C C8 1.498 1_555 1_555
H13C C7C 1.012 1_555 1_555
H14C C7C 0.947 1_555 1_555
H11C C6C 0.963 1_555 1_555
H12C C6C 1.006 1_555 1_555
H9C C5C 0.954 1_555 1_555
H10C C5C 0.965 1_555 1_555
H7C C4C 0.948 1_555 1_555
H8C C4C 0.998 1_555 1_555
H5C C3C 1.014 1_555 1_555
H6C C3C 0.963 1_555 1_555
H15C C8C 1.011 1_555 1_555
H16C C8C 0.960 1_555 1_555
H17A C9 0.957 1_555 1_555
H17B C9 0.957 1_555 1_555
N1C Li1 1.736 1_555 1_555
C9C N1C 1.328 1_555 1_555
H17C C9C 0.956 1_555 1_555
H17D C9C 0.957 1_555 1_555
H17E C9C 0.957 1_555 1_555
O1E C1E 1.422 1_555 1_555
O4C C7C 1.419 1_555 1_555
#END

data_CSD_CIF_CRYPNA10
_audit_creation_date 1975-04-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CRYPNA10
_chemical_formula_sum 'C18 H36 N2 Na2 O6'
_chemical_formula_moiety
;
C18 H36 N2 Na1 O6 1+,Na1 1-
;
_journal_coden_Cambridge 4
_journal_volume 96
_journal_year 1974
_journal_page_first 7203
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"F.J.Tehan"
"B.L.Barnett"
"J.L.Dye"
_chemical_name_systematic
;
Sodium (2,2,2)-crypt-sodium
;
_cell_volume   1975.724
_exptl_crystal_density_diffrn 1.064
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.094
_refine_ls_wR_factor_gt 0.094
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R 3 2'
_symmetry_Int_Tables_number 155
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/3+x,2/3+y,2/3+z
3 2/3+x,1/3+y,1/3+z
4 -y,x-y,z
5 -x+y,-x,z
6 1/3-y,2/3+x-y,2/3+z
7 1/3-x+y,2/3-x,2/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 y,x,-z
11 2/3+y,1/3+x,1/3-z
12 1/3+y,2/3+x,2/3-z
13 x-y,-y,-z
14 -x,-x+y,-z
15 2/3+x-y,1/3-y,1/3-z
16 2/3-x,1/3-x+y,1/3-z
17 1/3+x-y,2/3-y,2/3-z
18 1/3-x,2/3-x+y,2/3-z
_cell_length_a 8.83(1)
_cell_length_b 8.83(1)
_cell_length_c 29.26(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
Na 1.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.18400 0.09000 0.10760
C2 C 0.32100 0.18200 0.08290
C3 C 0.39100 0.35000 0.01970
Na1 Na 0.00000 0.00000 0.00000
Na2 Na 0.33333 -0.33333 0.16667
N1 N 0.00000 0.00000 0.09280
O1 O 0.30800 0.17600 0.03470
C1C C -0.09000 0.09400 0.10760
C1D C -0.09400 -0.18400 0.10760
N1I N 0.00000 0.00000 -0.09280
O1C O -0.17600 0.13200 0.03470
O1D O -0.13200 -0.30800 0.03470
O1I O 0.17600 0.30800 -0.03470
O1L O 0.13200 -0.17600 -0.03470
O1M O -0.30800 -0.13200 -0.03470
C3I C 0.35000 0.39100 -0.01970
C2C C -0.18200 0.13900 0.08290
C2D C -0.13900 -0.32100 0.08290
C1I C 0.09000 0.18400 -0.10760
C1L C 0.09400 -0.09000 -0.10760
C1M C -0.18400 -0.09400 -0.10760
C3C C -0.35000 0.04100 0.01970
C3D C -0.04100 -0.39100 0.01970
C2I C 0.18200 0.32100 -0.08290
C2L C 0.13900 -0.18200 -0.08290
C3L C 0.04100 -0.35000 -0.01970
C2M C -0.32100 -0.13900 -0.08290
C3M C -0.39100 -0.04100 -0.01970
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.290 1_555 1_555
C2 O1 1.414 1_555 1_555
C3 O1 1.402 1_555 1_555
Na1 N1 2.715 1_555 1_555
N1 C1 1.472 1_555 1_555
O1 Na1 2.572 1_555 1_555
C1C N1 1.472 1_555 1_555
C1D N1 1.472 1_555 1_555
N1I Na1 2.715 1_555 1_555
O1C Na1 2.572 1_555 1_555
O1D Na1 2.572 1_555 1_555
O1I Na1 2.572 1_555 1_555
O1L Na1 2.572 1_555 1_555
O1M Na1 2.572 1_555 1_555
C3I C3 1.312 1_555 1_555
C2C C1C 1.290 1_555 1_555
C2D C1D 1.290 1_555 1_555
C1I N1I 1.472 1_555 1_555
C1L N1I 1.472 1_555 1_555
C1M N1I 1.472 1_555 1_555
C3C O1C 1.402 1_555 1_555
C3D O1D 1.402 1_555 1_555
C2I O1I 1.414 1_555 1_555
C2L O1L 1.414 1_555 1_555
C3L O1L 1.402 1_555 1_555
C2M O1M 1.414 1_555 1_555
C3M O1M 1.402 1_555 1_555
O1C C2C 1.414 1_555 1_555
O1D C2D 1.414 1_555 1_555
O1I C3I 1.402 1_555 1_555
C1I C2I 1.290 1_555 1_555
C1L C2L 1.290 1_555 1_555
C1M C2M 1.290 1_555 1_555
C3C C3M 1.312 1_555 1_555
C3D C3L 1.312 1_555 1_555
#END

data_CSD_CIF_CURWUH
_audit_creation_date 1986-02-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CURWUH
_chemical_formula_sum 'C112 H160 Ag6 Br4 Li10 O10'
_chemical_formula_moiety
;
2(C36 H30 Ag3 Li2 1-),C40 H100 Br4 Li6 O10 2+
;
_journal_coden_Cambridge 4
_journal_volume 107
_journal_year 1985
_journal_page_first 1679
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.Y.Chiang"
"E.Bohlen"
"R.Bau"
_chemical_name_systematic
;
bis(hexakis(μ₂-Phenyl)-di-lithium-tri-silver) 
bis(μ₄-bromo)-bis(μ₃-bromo)-decakis(diethyl ether)-hexa-lithium
;
_cell_volume   6171.278
_exptl_crystal_colour 'colorless'
_exptl_special_details
;
Average bond lengths only are reported

;
_diffrn_ambient_temperature 171.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.07
_refine_ls_wR_factor_gt 0.07
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.466(9)
_cell_length_b 29.700(15)
_cell_length_c 12.821(5)
_cell_angle_alpha 90
_cell_angle_beta 100.18(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.72
Ag 1.48
Br 1.21
Li 1.22
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 Ag 0.05713(9) 0.36901(5) 0.91497(10)
Ag2 Ag -0.05188(10) 0.26968(5) 0.88447(10)
Ag3 Ag -0.14581(9) 0.37169(5) 0.80879(10)
Br1 Br 0.41197(14) 0.45948(7) 0.52436(17)
Br2 Br 0.47578(18) 0.46669(9) 0.24695(19)
Li1 Li -0.0759(20) 0.3406(11) 1.0086(23)
Li2 Li -0.0166(20) 0.3289(11) 0.7340(23)
C1 C 0.1146(11) 0.3362(6) 0.8004(13)
C2 C 0.1545(12) 0.2948(6) 0.8313(13)
C3 C 0.1232(12) 0.3534(6) 0.7006(14)
C4 C 0.2077(13) 0.2742(7) 0.7674(15)
C5 C 0.1732(13) 0.3302(7) 0.6358(15)
C6 C 0.2162(13) 0.2925(7) 0.6732(15)
C7 C 0.0103(12) 0.4033(7) 1.0385(14)
C8 C 0.0219(11) 0.3854(6) 1.1439(13)
C9 C -0.0290(12) 0.4446(6) 1.0204(14)
C10 C -0.0606(13) 0.4686(7) 1.1029(15)
C11 C -0.0118(13) 0.4081(7) 1.2219(15)
C12 C -0.0501(13) 0.4480(7) 1.2049(15)
C13 C -0.0266(12) 0.2732(6) 1.0534(13)
C14 C -0.0891(12) 0.2757(6) 1.1180(14)
C15 C 0.0555(13) 0.2656(6) 1.1032(14)
C16 C -0.0643(13) 0.2775(7) 1.2306(14)
C17 C 0.0778(13) 0.2646(7) 1.2182(14)
C18 C 0.0154(14) 0.2717(7) 1.2743(16)
C19 C -0.0787(11) 0.2602(6) 0.7172(12)
C20 C -0.0200(12) 0.2440(6) 0.6576(14)
C21 C -0.1612(12) 0.2643(6) 0.6630(13)
C22 C -0.0423(13) 0.2314(7) 0.5550(14)
C23 C -0.1840(12) 0.2497(7) 0.5574(14)
C24 C -0.1233(13) 0.2333(7) 0.5019(14)
C25 C -0.0915(11) 0.3920(6) 0.6799(12)
C26 C -0.0404(11) 0.4312(6) 0.6885(13)
C27 C -0.1085(11) 0.3726(6) 0.5777(13)
C28 C -0.0104(12) 0.4516(6) 0.6010(13)
C29 C -0.0747(12) 0.3898(7) 0.4936(14)
C30 C -0.0290(12) 0.4300(7) 0.5038(14)
C31 C -0.2123(12) 0.3519(7) 0.9295(14)
C32 C -0.2138(12) 0.3765(7) 1.0217(14)
C33 C -0.2611(11) 0.3129(6) 0.9083(12)
C34 C -0.2645(13) 0.3614(7) 1.0989(14)
C35 C -0.3129(13) 0.3007(7) 0.9819(15)
C36 C -0.3146(13) 0.3238(7) 1.0749(15)
Li3 Li 0.3496(21) 0.4415(11) 0.3278(24)
Li4 Li 0.4504(29) 0.4543(15) 0.7327(33)
Li5 Li 0.5385(27) 0.4591(15) 0.4339(31)
C37 C 0.2831(19) 0.3158(10) 0.3884(22)
C38 C 0.3561(16) 0.3440(8) 0.3864(18)
O1 O 0.3394(8) 0.3779(4) 0.3025(10)
C39 C 0.3355(15) 0.3620(8) 0.1908(17)
C40 C 0.2444(15) 0.3602(8) 0.1347(17)
C41 C 0.1853(21) 0.4333(12) 0.4126(26)
C42 C 0.1768(23) 0.4683(12) 0.3389(27)
O2 O 0.2418(15) 0.4740(8) 0.2819(18)
C43 C 0.2345(37) 0.5058(23) 0.2004(50)
C44 C 0.2460(27) 0.4972(14) 0.1011(32)
C45 C 0.5265(26) 0.4177(14) 0.9946(32)
C46 C 0.5628(18) 0.4107(10) 0.9017(22)
O3 O 0.5089(10) 0.4080(6) 0.8006(13)
C47 C 0.5095(36) 0.3572(20) 0.7673(44)
C48 C 0.4545(25) 0.3478(13) 0.684(3)
C49 C 0.2397(25) 0.5237(14) 0.6605(30)
C50 C 0.2908(28) 0.5138(15) 0.7931(33)
O4 O 0.3422(12) 0.4664(7) 0.7811(14)
C51 C 0.2858(26) 0.4284(15) 0.7686(31)
C52 C 0.3068(25) 0.3995(14) 0.8679(31)
C53 C 0.6291(34) 0.3511(17) 0.3602(39)
C54 C 0.5713(31) 0.3581(17) 0.4041(38)
O5 O 0.6075(13) 0.4056(7) 0.4629(15)
C55 C 0.6839(44) 0.4122(25) 0.5446(55)
C56 C 0.6603(43) 0.4023(24) 0.6256(53)
Li5B Li 0.4615(27) 0.5409(15) 0.5661(31)
Li4B Li 0.5496(29) 0.5457(15) 0.2673(33)
Br2B Br 0.52422(18) 0.53331(9) 0.75305(19)
Br1B Br 0.58803(14) 0.54052(7) 0.47564(17)
O5B O 0.3925(13) 0.5944(7) 0.5371(15)
O3B O 0.4911(10) 0.5920(6) 0.1994(13)
O4B O 0.6578(12) 0.5336(7) 0.2189(14)
Li3B Li 0.6504(21) 0.5585(11) 0.6722(24)
C54B C 0.4287(31) 0.6419(17) 0.5959(38)
C55B C 0.3161(44) 0.5878(25) 0.4554(55)
C46B C 0.4372(18) 0.5893(10) 0.0983(22)
C47B C 0.4905(36) 0.6428(20) 0.2327(44)
C50B C 0.7092(28) 0.4862(15) 0.2069(33)
C51B C 0.7142(26) 0.5716(15) 0.2314(31)
O1B O 0.6606(8) 0.6221(4) 0.6975(10)
O2B O 0.7582(15) 0.5260(8) 0.7181(18)
C53B C 0.3709(34) 0.6489(17) 0.6398(39)
C56B C 0.3397(43) 0.5977(24) 0.3744(53)
C45B C 0.4735(26) 0.5823(14) 0.0054(32)
C48B C 0.5455(25) 0.6522(13) 0.316(3)
C49B C 0.7603(25) 0.4763(14) 0.3395(30)
C52B C 0.6932(25) 0.6005(14) 0.1321(31)
C38B C 0.6439(16) 0.6560(8) 0.6136(18)
C39B C 0.6645(15) 0.6380(8) 0.8092(17)
C42B C 0.8232(23) 0.5317(12) 0.6611(27)
C43B C 0.7655(37) 0.4942(23) 0.7996(50)
C37B C 0.7169(19) 0.6842(10) 0.6116(22)
C40B C 0.7556(15) 0.6398(8) 0.8653(17)
C41B C 0.8147(21) 0.5667(12) 0.5874(26)
C44B C 0.7540(27) 0.5028(14) 0.8989(32)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ag1 Li1 2.807 1_555 1_555
Ag2 Li1 2.711 1_555 1_555
Ag3 Li1 2.775 1_555 1_555
Br1 Li3 2.603 1_555 1_555
Br2 Li3 2.591 1_555 1_555
Li1 C7 2.332 1_555 1_555
Li2 Ag1 2.698 1_555 1_555
C1 Ag1 2.120 1_555 1_555
C2 C1 1.417 1_555 1_555
C3 C1 1.408 1_555 1_555
C4 C2 1.438 1_555 1_555
C5 C3 1.444 1_555 1_555
C6 C4 1.354 1_555 1_555
C7 Ag1 2.138 1_555 1_555
C8 C7 1.433 1_555 1_555
C9 C7 1.387 1_555 1_555
C10 C9 1.446 1_555 1_555
C11 C8 1.400 1_555 1_555
C12 C10 1.426 1_555 1_555
C13 Ag2 2.135 1_555 1_555
C14 C13 1.432 1_555 1_555
C15 C13 1.407 1_555 1_555
C16 C14 1.430 1_555 1_555
C17 C15 1.455 1_555 1_555
C18 C16 1.344 1_555 1_555
C19 Ag2 2.130 1_555 1_555
C20 C19 1.418 1_555 1_555
C21 C19 1.418 1_555 1_555
C22 C20 1.354 1_555 1_555
C23 C21 1.408 1_555 1_555
C24 C22 1.387 1_555 1_555
C25 Ag3 2.102 1_555 1_555
C26 C25 1.429 1_555 1_555
C27 C25 1.413 1_555 1_555
C28 C26 1.437 1_555 1_555
C29 C27 1.395 1_555 1_555
C30 C28 1.387 1_555 1_555
C31 Ag3 2.130 1_555 1_555
C32 C31 1.394 1_555 1_555
C33 C31 1.409 1_555 1_555
C34 C32 1.473 1_555 1_555
C35 C33 1.426 1_555 1_555
C36 C34 1.390 1_555 1_555
Li3 O1 1.919 1_555 1_555
Li4 Br1 2.638 1_555 1_555
Li5 Br1 2.557 1_555 1_555
C37 C38 1.469 1_555 1_555
C38 O1 1.464 1_555 1_555
O1 C39 1.499 1_555 1_555
C39 C40 1.546 1_555 1_555
C41 C42 1.395 1_555 1_555
C42 O2 1.409 1_555 1_555
O2 Li3 2.015 1_555 1_555
C43 O2 1.398 1_555 1_555
C44 C43 1.344 1_555 1_555
C45 C46 1.439 1_555 1_555
C46 O3 1.438 1_555 1_555
O3 Li4 1.811 1_555 1_555
C47 O3 1.569 1_555 1_555
C48 C47 1.303 1_555 1_555
C49 C50 1.783 1_555 1_555
C50 O4 1.664 1_555 1_555
O4 Li4 2.020 1_555 1_555
C51 O4 1.452 1_555 1_555
C52 C51 1.524 1_555 1_555
C53 C54 1.206 1_555 1_555
C54 O5 1.660 1_555 1_555
O5 Li5 1.951 1_555 1_555
C55 O5 1.501 1_555 1_555
C56 C55 1.208 1_555 1_555
Li5B Br1 2.578 1_555 1_555
Li4B Br2 2.634 1_555 1_555
Br2B Li4 2.634 1_555 1_555
Br1B Li5 2.578 1_555 1_555
O5B Li5B 1.951 1_555 1_555
O3B Li4B 1.811 1_555 1_555
O4B Li4B 2.020 1_555 1_555
Li3B Br2B 2.591 1_555 1_555
C54B O5B 1.660 1_555 1_555
C55B O5B 1.501 1_555 1_555
C46B O3B 1.438 1_555 1_555
C47B O3B 1.569 1_555 1_555
C50B O4B 1.664 1_555 1_555
C51B O4B 1.452 1_555 1_555
O1B Li3B 1.919 1_555 1_555
O2B Li3B 2.015 1_555 1_555
C53B C54B 1.206 1_555 1_555
C56B C55B 1.208 1_555 1_555
C45B C46B 1.439 1_555 1_555
C48B C47B 1.303 1_555 1_555
C49B C50B 1.783 1_555 1_555
C52B C51B 1.524 1_555 1_555
C38B O1B 1.464 1_555 1_555
C39B O1B 1.499 1_555 1_555
C42B O2B 1.409 1_555 1_555
C43B O2B 1.398 1_555 1_555
C37B C38B 1.469 1_555 1_555
C40B C39B 1.546 1_555 1_555
C41B C42B 1.395 1_555 1_555
C44B C43B 1.344 1_555 1_555
Ag2 Li2 2.748 1_555 1_555
Ag3 Li2 2.790 1_555 1_555
Br2 Li5 2.447 1_555 1_555
Li1 C13 2.198 1_555 1_555
Li1 C31 2.320 1_555 1_555
Li2 C1 2.188 1_555 1_555
Li2 C19 2.275 1_555 1_555
Li2 C25 2.283 1_555 1_555
C5 C6 1.366 1_555 1_555
C11 C12 1.342 1_555 1_555
C17 C18 1.371 1_555 1_555
C23 C24 1.412 1_555 1_555
C29 C30 1.405 1_555 1_555
C35 C36 1.380 1_555 1_555
Li5B Br1B 2.557 1_555 1_555
Li5B Br2B 2.447 1_555 1_555
Li4B Br1B 2.638 1_555 1_555
Br1B Li3B 2.603 1_555 1_555
#END

data_CSD_CIF_CUTCEZ
_audit_creation_date 1986-02-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CUTCEZ
_chemical_formula_sum 'C60 H90 Cu4 Li2 O6'
_chemical_formula_moiety
;
C36 H30 Cu4 Li1 1-,C16 H40 Li1 O4 1+,2(C4 H10 O1)
;
_journal_coden_Cambridge 4
_journal_volume 107
_journal_year 1985
_journal_page_first 1682
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"S.I.Khan"
"P.G.Edwards"
"H.S.H.Yuan"
"R.Bau"
_chemical_name_systematic
;
hexakis(μ₂-Phenyl)-lithium-tetra-copper tetrakis(diethyl ether)-lithium 
diethyl ether solvate
;
_cell_volume   2937.390
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.16
_exptl_special_details
;
dx reported as 1.16. We calculate 1.33. Average bond lengths are reported. 
Ether carbon x(C18) may read -0.1929 rather than -0.2199 in Suppl. Table B
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
One coordinated ether molecule and two solvent ether molecules are located 
(and hence disordered) about a three-fold axis. Its C-atoms are not reported. 
Occupancy refinement revealed that the Li3 site is composed of Li:Cu 
0.89:0.11.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.103
_refine_ls_wR_factor_gt 0.103
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 31 c'
_symmetry_Int_Tables_number 159
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,1/2+z
5 x-y,-y,1/2+z
6 -x,-x+y,1/2+z
_cell_length_a 13.242(3)
_cell_length_b 13.242(3)
_cell_length_c 19.343(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cu 1.45
Li 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.33330 0.66670 0.0894(21)
Cu2 Cu 0.2498(10) 0.5000(4) 0.0017(14)
Li1 Li 0.33330 0.66670 -0.0835(19)
C1 C 0.1832(23) 0.4738(29) 0.0967(18)
C2 C 0.2287(21) 0.4551(32) 0.1572(20)
C3 C 0.1298(27) 0.4149(25) 0.2164(18)
C4 C 0.0454(25) 0.3933(26) 0.2151(18)
C5 C 0.000(2) 0.4120(25) 0.1546(21)
C6 C 0.0689(24) 0.4522(19) 0.0954(18)
C7 C 0.3063(34) 0.4921(30) -0.0897(20)
C8 C 0.4031(29) 0.4791(24) -0.1013(23)
C9 C 0.422(3) 0.4470(34) -0.1666(26)
C10 C 0.3441(39) 0.4278(37) -0.2202(20)
C11 C 0.2473(33) 0.4407(32) -0.2086(21)
C12 C 0.2284(28) 0.4728(33) -0.1433(24)
Li2 Li 0.00000 0.00000 0.5206(45)
O1 O 0.8401(39) 0.9041(80) 0.5073(48)
C13 C 0.8071(82) 0.7748(78) 0.4559(44)
C14 C 0.6992(83) 0.7772(74) 0.4251(42)
C15 C 0.7728(78) 0.9745(82) 0.4933(44)
C16 C 0.70000 0.94000 0.56000
O2 O 0.00000 0.00000 0.6162(50)
O3 O 0.33330 0.66670 0.3935(39)
O4 O 0.33330 0.66670 0.5347(35)
Cu2A Cu 0.500(1) 0.7498(4) 0.0017(14)
Cu2B Cu 0.2502(10) 0.7502(4) 0.0017(14)
C1A C 0.5262(23) 0.7094(29) 0.0967(18)
C1B C 0.2906(23) 0.8168(29) 0.0967(18)
C7A C 0.5079(34) 0.8142(30) -0.0897(20)
C7B C 0.1858(34) 0.6937(30) -0.0897(20)
C2A C 0.5449(21) 0.7736(32) 0.1572(20)
C6A C 0.5478(24) 0.6167(19) 0.0954(18)
C2B C 0.2264(21) 0.7713(32) 0.1572(20)
C6B C 0.3833(24) 0.9311(19) 0.0954(18)
C8A C 0.5209(29) 0.9240(24) -0.1013(23)
C12A C 0.5272(28) 0.7556(33) -0.1433(24)
C8B C 0.0760(29) 0.5969(24) -0.1013(23)
C12B C 0.2444(28) 0.7716(33) -0.1433(24)
C3A C 0.5851(27) 0.7149(25) 0.2164(18)
C5A C 0.588(2) 0.5880(25) 0.1546(21)
C3B C 0.2851(27) 0.8702(25) 0.2164(18)
C5B C 0.412(2) 1.0000(25) 0.1546(21)
C9A C 0.553(3) 0.9750(34) -0.1666(26)
C11A C 0.5593(33) 0.8066(32) -0.2086(21)
C9B C 0.025(3) 0.5780(34) -0.1666(26)
C11B C 0.1934(33) 0.7527(32) -0.2086(21)
C4A C 0.6067(25) 0.6521(26) 0.2151(18)
C4B C 0.3479(25) 0.9546(26) 0.2151(18)
C10A C 0.5722(39) 0.9163(37) -0.2202(20)
C10B C 0.0837(39) 0.6559(37) -0.2202(20)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cu2 2.556 1_555 1_555
Cu2 Li1 2.524 1_555 1_555
Li1 Cu2A 2.524 1_555 1_555
C1 Cu1 2.328 1_555 1_555
C2 C1 1.394 1_555 1_555
C3 C2 1.616 1_555 1_555
C4 C3 1.006 1_555 1_555
C5 C4 1.393 1_555 1_555
C6 C1 1.393 1_555 1_555
C7 Cu2 1.943 1_555 1_555
C8 C7 1.394 1_555 1_555
C9 C8 1.395 1_555 1_555
C10 C9 1.393 1_555 1_555
C11 C10 1.393 1_555 1_555
C12 C7 1.393 1_555 1_555
Li2 O2 1.849 1_555 1_555
O1 C13 1.834 1_555 1_555
C13 C14 1.563 1_555 1_555
C15 O1 1.602 1_555 1_555
C16 C15 1.537 1_555 1_555
Cu2A Cu1 2.556 1_555 1_555
Cu2B Cu1 2.555 1_555 1_555
C1A Cu1 2.328 1_555 1_555
C1B Cu1 2.327 1_555 1_555
C7A Cu2A 1.943 1_555 1_555
C7B Cu2B 1.943 1_555 1_555
C2A C1A 1.394 1_555 1_555
C6A C1A 1.393 1_555 1_555
C2B C1B 1.394 1_555 1_555
C6B C1B 1.393 1_555 1_555
C8A C7A 1.394 1_555 1_555
C12A C7A 1.393 1_555 1_555
C8B C7B 1.394 1_555 1_555
C12B C7B 1.393 1_555 1_555
C3A C2A 1.616 1_555 1_555
C5A C6A 1.393 1_555 1_555
C3B C2B 1.616 1_555 1_555
C5B C6B 1.393 1_555 1_555
C9A C8A 1.395 1_555 1_555
C11A C12A 1.395 1_555 1_555
C9B C8B 1.395 1_555 1_555
C11B C12B 1.395 1_555 1_555
C4A C3A 1.006 1_555 1_555
C4B C3B 1.006 1_555 1_555
C10A C9A 1.393 1_555 1_555
C10B C9B 1.393 1_555 1_555
Cu2 Cu2A 3.311 1_555 1_555
Cu2 Cu2B 3.311 1_555 1_555
Cu2 C1 1.992 1_555 1_555
Li1 Cu2B 2.523 1_555 1_555
C5 C6 1.393 1_555 1_555
C11 C12 1.395 1_555 1_555
Cu2A Cu2B 3.311 1_555 1_555
Cu2A C1A 1.992 1_555 1_555
Cu2B C1B 1.992 1_555 1_555
C5A C4A 1.393 1_555 1_555
C5B C4B 1.393 1_555 1_555
C11A C10A 1.393 1_555 1_555
C11B C10B 1.393 1_555 1_555
#END

data_CSD_CIF_DAQFOT
_audit_creation_date 2017-05-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DAQFOT
_database_code_depnum_ccdc_archive 'CCDC 1550705'
_chemical_formula_sum 'H12 B12 Cs1 Na1'
_chemical_formula_moiety
;
H12 B12 2-,Cs1 1-,Na1 1+
;
_journal_coden_Cambridge 9
_journal_volume 56
_journal_year 2017
_journal_page_first 5006
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Y.Sadikin"
"P.Schouwink"
"M.Brighi"
"Z.Lodziana"
"R.Cerny"
_chemical_name_systematic
;
cesium sodium closo-dodecaborate
;
_cell_volume    617.965
_exptl_special_details
;
powder data

;
_diffrn_ambient_temperature 805
_diffrn_radiation_probe x-ray
_diffrn_source synchrotron
_refine_special_details
;
The structure is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.35
_refine_ls_wR_factor_gt 0.35
_symmetry_cell_setting hexagonal
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_Int_Tables_number 186
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 -x+y,-x,z
4 -x+y,y,z
5 -y,-x,z
6 -y,x-y,z
7 y,-x+y,1/2+z
8 y,x,1/2+z
9 x-y,-y,1/2+z
10 x-y,x,1/2+z
11 -x,-x+y,1/2+z
12 x,x-y,z
_cell_length_a 7.6227(5)
_cell_length_b 7.6227(5)
_cell_length_c 12.280488
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
H 0.23
B 0.83
Cs 2.44
Na 1.66
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.090(3) 0.084(3) 0.067(5)
B1 B 0.21864 0.51382 0.42487
H1 H 0.13784 0.40399 0.50255
B2 B 0.47374 0.71667 0.43043
H2 H 0.57610 0.75216 0.51201
B3 B 0.16778 0.41988 0.28896
H3 H 0.05025 0.24280 0.26913
B4 B 0.58068 0.74839 0.29774
H4 H 0.75938 0.80674 0.28428
B5 B 0.27124 0.76908 0.42245
H5 H 0.22814 0.84232 0.49848
H6 H 0.04742 0.24402 0.26282
B6 B 0.40990 0.50090 0.34791
H7 H 0.46623 0.38180 0.37041
B7 B 0.49482 0.91407 0.34412
H8 H 0.61201 1.09125 0.36391
B8 B 0.18893 0.61730 0.20263
H9 H 0.08699 0.58168 0.12087
B9 B 0.39140 0.56483 0.21051
H10 H 0.43468 0.49180 0.13446
B10 B 0.08217 0.58578 0.33503
H11 H -0.09649 0.52779 0.34833
B11 B 0.44403 0.82038 0.20817
H12 H 0.52488 0.93034 0.13054
Na1 Na 0.66667 0.33333 0.247(6)
B1B B 0.29518 0.78136 0.42487
H1B H 0.26616 0.86216 0.50255
B2B B 0.24293 0.52626 0.43043
H2B H 0.17606 0.42390 0.51201
B3B B 0.25211 0.83222 0.28896
H3B H 0.19255 0.94975 0.26913
B4B B 0.16771 0.41932 0.29774
H4B H 0.04736 0.24062 0.28428
B5B B 0.49784 0.72876 0.42245
H5B H 0.61418 0.77186 0.49848
H6B H 0.19661 0.95258 0.26282
B1C B 0.29518 0.51382 0.42487
H1C H 0.26616 0.40399 0.50255
B2C B 0.24293 0.71667 0.43043
H2C H 0.17606 0.75216 0.51201
B3C B 0.25211 0.41988 0.28896
H3C H 0.19255 0.24280 0.26913
B4C B 0.16771 0.74839 0.29774
H4C H 0.04736 0.80674 0.28428
B5C B 0.49784 0.76908 0.42245
H5C H 0.61418 0.84232 0.49848
H6C H 0.19661 0.24402 0.26282
B1D B 0.48618 0.78136 0.42487
H1D H 0.59601 0.86216 0.50255
B2D B 0.28333 0.52626 0.43043
H2D H 0.24784 0.42390 0.51201
B3D B 0.58012 0.83222 0.28896
H3D H 0.75720 0.94975 0.26913
B4D B 0.25161 0.41932 0.29774
H4D H 0.19326 0.24062 0.28428
B5D B 0.23092 0.72876 0.42245
H5D H 0.15768 0.77186 0.49848
H6D H 0.75598 0.95258 0.26282
B1E B 0.48618 0.70482 0.42487
H1E H 0.59601 0.73384 0.50255
B2E B 0.28333 0.75707 0.43043
H2E H 0.24784 0.82394 0.51201
B3E B 0.58012 0.74789 0.28896
H3E H 0.75720 0.80745 0.26913
B4E B 0.25161 0.83229 0.29774
H4E H 0.19326 0.95264 0.28428
B5E B 0.23092 0.50216 0.42245
H5E H 0.15768 0.38582 0.49848
H6E H 0.75598 0.80339 0.26282
B1K B 0.21864 0.70482 0.42487
H1K H 0.13784 0.73384 0.50255
B2K B 0.47374 0.75707 0.43043
H2K H 0.57610 0.82394 0.51201
B3K B 0.16778 0.74789 0.28896
H3K H 0.05025 0.80745 0.26913
B4K B 0.58068 0.83229 0.29774
H4K H 0.75938 0.95264 0.28428
B5K B 0.27124 0.50216 0.42245
H5K H 0.22814 0.38582 0.49848
H6K H 0.04742 0.80339 0.26282
B6B B 0.09100 0.59010 0.34791
H7B H -0.08443 0.53377 0.37041
B7B B 0.41926 0.50518 0.34412
H8B H 0.47924 0.38799 0.36391
B8B B 0.42837 0.81107 0.20263
H9B H 0.49469 0.91301 0.12087
B9B B 0.17343 0.60860 0.21051
H10B H 0.05712 0.56532 0.13446
B10B B 0.50362 0.91783 0.33503
H11B H 0.62429 1.09649 0.34833
B11B B 0.37635 0.55597 0.20817
H12B H 0.40546 0.47512 0.13054
B6C B 0.09100 0.50090 0.34791
H7C H -0.08443 0.38180 0.37041
B7C B 0.41926 0.91407 0.34412
H8C H 0.47924 1.09125 0.36391
B8C B 0.42837 0.61730 0.20263
H9C H 0.49469 0.58168 0.12087
B9C B 0.17343 0.56483 0.21051
H10C H 0.05712 0.49180 0.13446
B10C B 0.50362 0.58578 0.33503
H11C H 0.62429 0.52779 0.34833
B11C B 0.37635 0.82038 0.20817
H12C H 0.40546 0.93034 0.13054
B6D B 0.49910 0.59010 0.34791
H7D H 0.61820 0.53377 0.37041
B7D B 0.08593 0.50518 0.34412
H8D H -0.09125 0.38799 0.36391
B8D B 0.38270 0.81107 0.20263
H9D H 0.41832 0.91301 0.12087
B9D B 0.43517 0.60860 0.21051
H10D H 0.50820 0.56532 0.13446
B10D B 0.41422 0.91783 0.33503
H11D H 0.47221 1.09649 0.34833
B11D B 0.17962 0.55597 0.20817
H12D H 0.06966 0.47512 0.13054
B6E B 0.49910 0.90900 0.34791
H7E H 0.61820 1.08443 0.37041
B7E B 0.08593 0.58074 0.34412
H8E H -0.09125 0.52076 0.36391
B8E B 0.38270 0.57163 0.20263
H9E H 0.41832 0.50531 0.12087
B9E B 0.43517 0.82657 0.21051
H10E H 0.50820 0.94288 0.13446
B10E B 0.41422 0.49638 0.33503
H11E H 0.47221 0.37571 0.34833
B11E B 0.17962 0.62365 0.20817
H12E H 0.06966 0.59454 0.13054
B6K B 0.40990 0.90900 0.34791
H7K H 0.46623 1.08443 0.37041
B7K B 0.49482 0.58074 0.34412
H8K H 0.61201 0.52076 0.36391
B8K B 0.18893 0.57163 0.20263
H9K H 0.08699 0.50531 0.12087
B9K B 0.39140 0.82657 0.21051
H10K H 0.43468 0.94288 0.13446
B10K B 0.08217 0.49638 0.33503
H11K H -0.09649 0.37571 0.34833
B11K B 0.44403 0.62365 0.20817
H12K H 0.52488 0.59454 0.13054
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
B1 H1 1.214 1_555 1_555
H1 B2B 1.244 1_555 1_555
B2 H2 1.214 1_555 1_555
H2 B5B 1.221 1_555 1_555
B3 H3 1.214 1_555 1_555
H3 B4B 1.237 1_555 1_555
B4 H4 1.214 1_555 1_555
H4 B3D 1.474 1_555 1_555
B5 B2 1.780 1_555 1_555
H5 B5 1.214 1_555 1_555
H6 B3 1.230 1_555 1_555
B6 H7 1.214 1_555 1_555
H7 B7B 1.206 1_555 1_555
B7 H8 1.214 1_555 1_555
H8 B10B 1.210 1_555 1_555
B8 H9 1.214 1_555 1_555
H9 B9B 1.246 1_555 1_555
B9 B8 1.780 1_555 1_555
H10 B9 1.214 1_555 1_555
B10 H11 1.214 1_555 1_555
H11 B6B 1.261 1_555 1_555
B11 B8 1.781 1_555 1_555
H12 B11 1.214 1_555 1_555
B1B H5 1.238 1_555 1_555
H1B B5 1.225 1_555 1_555
B2B B2 1.627 1_555 1_555
H2B B1 1.224 1_555 1_555
B3B H3B 1.214 1_555 1_555
H3B B4C 1.492 1_555 1_555
B4B H6 1.259 1_555 1_555
H4B B3 1.208 1_555 1_555
B5B B4 1.635 1_555 1_555
H5B B2 1.253 1_555 1_555
H6B B3B 1.230 1_555 1_555
B1C H1 1.430 1_555 1_555
H1C B1 1.430 1_555 1_555
B2C B2 1.759 1_555 1_555
H2C B5 1.288 1_555 1_555
B3C B3 0.643 1_555 1_555
H3C B3 1.474 1_555 1_555
B4C B5 1.694 1_555 1_555
H4C B3B 1.474 1_555 1_555
B5C H2 1.288 1_555 1_555
H5C B2 1.318 1_555 1_555
H6C B3 1.498 1_555 1_555
B1D H2 1.348 1_555 1_555
H1D B2 1.360 1_555 1_555
B2D H1 1.360 1_555 1_555
H2D B1 1.348 1_555 1_555
B3D B4 0.650 1_555 1_555
H3D B4 1.492 1_555 1_555
B4D B3 0.650 1_555 1_555
H4D B3 1.474 1_555 1_555
B5D B2 1.901 1_555 1_555
H5D B5 1.281 1_555 1_555
H6D B3D 1.230 1_555 1_555
B1E H2 1.224 1_555 1_555
H1E B2 1.244 1_555 1_555
B2E B2 1.627 1_555 1_555
H2E B5 1.221 1_555 1_555
B3E H4 1.208 1_555 1_555
H3E B4 1.237 1_555 1_555
B4E B5 1.635 1_555 1_555
H4E B3B 1.208 1_555 1_555
B5E H1 1.225 1_555 1_555
H5E B1 1.238 1_555 1_555
H6E B4 1.259 1_555 1_555
B1K H5 1.358 1_555 1_555
H1K B5 1.342 1_555 1_555
B2K H2 1.282 1_555 1_555
H2K B2 1.282 1_555 1_555
B3K B3B 0.643 1_555 1_555
H3K B3B 1.474 1_555 1_555
B4K B4 0.640 1_555 1_555
H4K B4 1.479 1_555 1_555
B5K H1 1.342 1_555 1_555
H5K B1 1.358 1_555 1_555
H6K B3B 1.498 1_555 1_555
B6B H7B 1.214 1_555 1_555
H7B B10 1.206 1_555 1_555
B7B H8B 1.214 1_555 1_555
H8B B6 1.230 1_555 1_555
B8B B8 1.678 1_555 1_555
H9B B11 1.235 1_555 1_555
B9B B9 1.851 1_555 1_555
H10B B8 1.212 1_555 1_555
B10B H11B 1.214 1_555 1_555
H11B B7 1.240 1_555 1_555
B11B B8 1.712 1_555 1_555
H12B B9 1.232 1_555 1_555
B6C B10 0.701 1_555 1_555
H7C B10 1.498 1_555 1_555
B7C B7 0.576 1_555 1_555
H8C B7 1.434 1_555 1_555
B8C B8 1.825 1_555 1_555
H9C B9 1.322 1_555 1_555
B9C H9 1.322 1_555 1_555
H10C B8 1.290 1_555 1_555
B10C B6 0.701 1_555 1_555
H11C B7B 1.485 1_555 1_555
B11C B8 1.493 1_555 1_555
H12C B11 1.394 1_555 1_555
B6D B6 0.680 1_555 1_555
H7D B6 1.504 1_555 1_555
B7D B10 0.639 1_555 1_555
H8D B10 1.467 1_555 1_555
B8D B8 1.477 1_555 1_555
H9D B11 1.351 1_555 1_555
B9D B8 1.913 1_555 1_555
H10D B9 1.289 1_555 1_555
B10D B7 0.639 1_555 1_555
H11D B7 1.485 1_555 1_555
B11D H9 1.351 1_555 1_555
H12D B8 1.342 1_555 1_555
B6E H8 1.230 1_555 1_555
H7E B7 1.206 1_555 1_555
B7E H11 1.240 1_555 1_555
H8E B10 1.210 1_555 1_555
B8E B8 1.678 1_555 1_555
H9E B9 1.246 1_555 1_555
B9E B8 1.756 1_555 1_555
H10E B11 1.214 1_555 1_555
B10E H7 1.206 1_555 1_555
H11E B6 1.261 1_555 1_555
B11E H9 1.235 1_555 1_555
H12E B8 1.218 1_555 1_555
B6K B7 0.631 1_555 1_555
H7K B7 1.456 1_555 1_555
B7K B6 0.631 1_555 1_555
H8K B6 1.484 1_555 1_555
B8K H9 1.295 1_555 1_555
H9K B8 1.295 1_555 1_555
B9K B8 1.573 1_555 1_555
H10K B11 1.328 1_555 1_555
B10K B10 0.681 1_555 1_555
H11K B10 1.505 1_555 1_555
B11K B8 1.922 1_555 1_555
H12K B9 1.349 1_555 1_555
B2 B2D 1.451 1_555 1_555
B2 B5E 1.756 1_555 1_555
B2 B5K 1.594 1_555 1_555
H3 B3C 1.474 1_555 1_555
H3 B4D 1.492 1_555 1_555
B4 B5C 1.694 1_555 1_555
H4 B4K 1.479 1_555 1_555
B5 B2B 1.756 1_555 1_555
B5 B5B 1.900 1_555 1_555
B5 B5C 1.727 1_555 1_555
B5 B2D 1.901 1_555 1_555
B5 B5E 1.900 1_555 1_555
B5 B2K 1.594 1_555 1_555
B5 B5K 2.035 1_555 1_555
H5 B2C 1.318 1_555 1_555
H5 B5D 1.281 1_555 1_555
H5 B2E 1.253 1_555 1_555
H6 B3C 1.498 1_555 1_555
H7 B10C 1.498 1_555 1_555
H7 B6D 1.504 1_555 1_555
H7 B7K 1.456 1_555 1_555
H8 B7C 1.434 1_555 1_555
H8 B10D 1.467 1_555 1_555
H8 B6K 1.484 1_555 1_555
B9 B11 1.782 1_555 1_555
B9 B8B 1.756 1_555 1_555
B9 B9C 1.661 1_555 1_555
B9 B10C 1.720 1_555 1_555
B9 B11C 2.008 1_555 1_555
B9 B8D 1.913 1_555 1_555
B9 B11D 1.582 1_555 1_555
B9 B9E 1.851 1_555 1_555
B9 B10E 1.653 1_555 1_555
B9 B11E 1.879 1_555 1_555
B9 B8K 1.573 1_555 1_555
B9 B9K 1.995 1_555 1_555
H10 B11B 1.214 1_555 1_555
H10 B8C 1.290 1_555 1_555
H10 B9D 1.289 1_555 1_555
H10 B8E 1.212 1_555 1_555
H10 B11K 1.328 1_555 1_555
B10 B9B 1.653 1_555 1_555
B10 B9C 1.720 1_555 1_555
H11 B7D 1.485 1_555 1_555
H11 B10K 1.505 1_555 1_555
B11 B9B 1.879 1_555 1_555
B11 B11B 1.813 1_555 1_555
B11 B8C 1.493 1_555 1_555
B11 B9C 2.008 1_555 1_555
B11 B9D 1.582 1_555 1_555
B11 B11D 2.016 1_555 1_555
B11 B8E 1.712 1_555 1_555
B11 B11E 1.813 1_555 1_555
B11 B8K 1.922 1_555 1_555
B11 B11K 1.500 1_555 1_555
H12 B8B 1.218 1_555 1_555
H12 B11C 1.394 1_555 1_555
H12 B8D 1.342 1_555 1_555
H12 B9E 1.232 1_555 1_555
H12 B9K 1.349 1_555 1_555
B1B H1B 1.214 1_555 1_555
B1B H2C 1.348 1_555 1_555
B1B H5D 1.358 1_555 1_555
B1B H2E 1.224 1_555 1_555
B1B H1K 1.430 1_555 1_555
H1B B2C 1.360 1_555 1_555
H1B B5D 1.342 1_555 1_555
H1B B2E 1.244 1_555 1_555
H1B B1K 1.430 1_555 1_555
B2B H2B 1.214 1_555 1_555
B2B B5B 1.780 1_555 1_555
B2B H1C 1.360 1_555 1_555
B2B B2C 1.451 1_555 1_555
B2B B5C 1.901 1_555 1_555
B2B H2D 1.282 1_555 1_555
B2B B5D 1.594 1_555 1_555
B2B B2E 1.627 1_555 1_555
B2B H5E 1.253 1_555 1_555
B2B B2K 1.759 1_555 1_555
B2B H5K 1.318 1_555 1_555
H2B B1C 1.348 1_555 1_555
H2B B2D 1.282 1_555 1_555
H2B B5E 1.221 1_555 1_555
H2B B5K 1.288 1_555 1_555
B3B B4C 0.650 1_555 1_555
H3B B4E 1.237 1_555 1_555
H3B B3K 1.474 1_555 1_555
B4B H4B 1.214 1_555 1_555
B4B B3C 0.650 1_555 1_555
B4B H3C 1.492 1_555 1_555
B4B B4D 0.640 1_555 1_555
B4B H4D 1.479 1_555 1_555
B4B B5E 1.635 1_555 1_555
B4B B5K 1.694 1_555 1_555
H4B B3C 1.474 1_555 1_555
H4B B4D 1.479 1_555 1_555
B5B H5B 1.214 1_555 1_555
B5B B2C 1.901 1_555 1_555
B5B H5C 1.281 1_555 1_555
B5B H1D 1.342 1_555 1_555
B5B B2D 1.594 1_555 1_555
B5B B5D 2.035 1_555 1_555
B5B H1E 1.225 1_555 1_555
B5B B2E 1.756 1_555 1_555
B5B B5E 1.900 1_555 1_555
B5B H2K 1.288 1_555 1_555
B5B B4K 1.694 1_555 1_555
B5B B5K 1.727 1_555 1_555
H5B B5C 1.281 1_555 1_555
H5B B1D 1.358 1_555 1_555
H5B B1E 1.238 1_555 1_555
H5B B2K 1.318 1_555 1_555
H6B B4E 1.259 1_555 1_555
H6B B3K 1.498 1_555 1_555
B1C H1C 1.214 1_555 1_555
B1C H2D 1.224 1_555 1_555
B1C H5E 1.358 1_555 1_555
B1C H5K 1.238 1_555 1_555
H1C B2D 1.244 1_555 1_555
H1C B5E 1.342 1_555 1_555
H1C B5K 1.225 1_555 1_555
B2C H2C 1.214 1_555 1_555
B2C B5C 1.780 1_555 1_555
B2C B2D 1.627 1_555 1_555
B2C H5D 1.253 1_555 1_555
B2C H2E 1.282 1_555 1_555
B2C B5E 1.594 1_555 1_555
B2C H1K 1.244 1_555 1_555
B2C B2K 1.627 1_555 1_555
B2C B5K 1.756 1_555 1_555
H2C B5D 1.221 1_555 1_555
H2C B2E 1.282 1_555 1_555
H2C B1K 1.224 1_555 1_555
B3C H3C 1.214 1_555 1_555
B3C H6C 1.230 1_555 1_555
B3C H4D 1.208 1_555 1_555
H3C B4D 1.237 1_555 1_555
B4C H4C 1.214 1_555 1_555
B4C B5D 1.635 1_555 1_555
B4C B4E 0.640 1_555 1_555
B4C H4E 1.479 1_555 1_555
B4C H3K 1.237 1_555 1_555
B4C H6K 1.259 1_555 1_555
H4C B4E 1.479 1_555 1_555
H4C B3K 1.208 1_555 1_555
B5C H5C 1.214 1_555 1_555
B5C H1D 1.225 1_555 1_555
B5C B2D 1.756 1_555 1_555
B5C B5D 1.900 1_555 1_555
B5C H1E 1.342 1_555 1_555
B5C B2E 1.594 1_555 1_555
B5C B5E 2.035 1_555 1_555
B5C H2K 1.221 1_555 1_555
B5C B4K 1.635 1_555 1_555
B5C B5K 1.900 1_555 1_555
H5C B1D 1.238 1_555 1_555
H5C B1E 1.358 1_555 1_555
H5C B2K 1.253 1_555 1_555
H6C B4D 1.259 1_555 1_555
B1D H1D 1.214 1_555 1_555
B1D H1E 1.430 1_555 1_555
B1D H2K 1.224 1_555 1_555
H1D B1E 1.430 1_555 1_555
H1D B2K 1.244 1_555 1_555
B2D H2D 1.214 1_555 1_555
B2D B5D 1.780 1_555 1_555
B2D B2E 1.759 1_555 1_555
B2D H5E 1.318 1_555 1_555
B2D B2K 1.627 1_555 1_555
B2D H5K 1.253 1_555 1_555
H2D B5E 1.288 1_555 1_555
H2D B5K 1.221 1_555 1_555
B3D H3D 1.214 1_555 1_555
B3D B3E 0.643 1_555 1_555
B3D H3E 1.474 1_555 1_555
B3D H6E 1.498 1_555 1_555
B3D H4K 1.208 1_555 1_555
H3D B3E 1.474 1_555 1_555
H3D B4K 1.237 1_555 1_555
B4D H4D 1.214 1_555 1_555
B4D B5E 1.694 1_555 1_555
B4D B5K 1.635 1_555 1_555
B5D H5D 1.214 1_555 1_555
B5D H2E 1.288 1_555 1_555
B5D B4E 1.694 1_555 1_555
B5D B5E 1.727 1_555 1_555
B5D H1K 1.225 1_555 1_555
B5D B2K 1.756 1_555 1_555
B5D B5K 1.900 1_555 1_555
H5D B2E 1.318 1_555 1_555
H5D B1K 1.238 1_555 1_555
H6D B3E 1.498 1_555 1_555
H6D B4K 1.259 1_555 1_555
B1E H1E 1.214 1_555 1_555
B1E H2K 1.348 1_555 1_555
H1E B2K 1.360 1_555 1_555
B2E H2E 1.214 1_555 1_555
B2E B5E 1.780 1_555 1_555
B2E H1K 1.360 1_555 1_555
B2E B2K 1.451 1_555 1_555
B2E B5K 1.901 1_555 1_555
H2E B1K 1.348 1_555 1_555
B3E H3E 1.214 1_555 1_555
B3E H6E 1.230 1_555 1_555
B3E B4K 0.650 1_555 1_555
B3E H4K 1.474 1_555 1_555
H3E B4K 1.492 1_555 1_555
B4E H4E 1.214 1_555 1_555
B4E B3K 0.650 1_555 1_555
B4E H3K 1.492 1_555 1_555
H4E B3K 1.474 1_555 1_555
B5E H5E 1.214 1_555 1_555
B5E B2K 1.901 1_555 1_555
B5E H5K 1.281 1_555 1_555
H5E B5K 1.281 1_555 1_555
B1K H1K 1.214 1_555 1_555
B2K H2K 1.214 1_555 1_555
B2K B5K 1.780 1_555 1_555
B3K H3K 1.214 1_555 1_555
B3K H6K 1.230 1_555 1_555
B4K H4K 1.214 1_555 1_555
B5K H5K 1.214 1_555 1_555
B6B B6C 0.680 1_555 1_555
B6B H7C 1.504 1_555 1_555
B6B B7D 0.631 1_555 1_555
B6B H8D 1.484 1_555 1_555
B6B H8E 1.230 1_555 1_555
B6B B10K 0.701 1_555 1_555
H7B B6C 1.504 1_555 1_555
H7B B7D 1.456 1_555 1_555
H7B B7E 1.206 1_555 1_555
H7B B10K 1.498 1_555 1_555
B7B B10C 0.639 1_555 1_555
B7B B6D 0.631 1_555 1_555
B7B H7D 1.456 1_555 1_555
B7B H11E 1.240 1_555 1_555
B7B B7K 0.576 1_555 1_555
B7B H8K 1.434 1_555 1_555
H8B B10C 1.467 1_555 1_555
H8B B6D 1.484 1_555 1_555
H8B B10E 1.210 1_555 1_555
H8B B7K 1.434 1_555 1_555
B8B H9B 1.214 1_555 1_555
B8B B9B 1.780 1_555 1_555
B8B B11B 1.781 1_555 1_555
B8B B8C 1.477 1_555 1_555
B8B B9C 1.913 1_555 1_555
B8B H12C 1.342 1_555 1_555
B8B H9D 1.295 1_555 1_555
B8B B9D 1.573 1_555 1_555
B8B B11D 1.922 1_555 1_555
B8B B8E 1.678 1_555 1_555
B8B H10E 1.212 1_555 1_555
B8B B11E 1.712 1_555 1_555
B8B B8K 1.825 1_555 1_555
B8B H10K 1.290 1_555 1_555
B8B B11K 1.493 1_555 1_555
H9B B11C 1.351 1_555 1_555
H9B B8D 1.295 1_555 1_555
H9B B9E 1.246 1_555 1_555
H9B B9K 1.322 1_555 1_555
B9B H10B 1.214 1_555 1_555
B9B B11B 1.782 1_555 1_555
B9B B8C 1.913 1_555 1_555
B9B H10C 1.289 1_555 1_555
B9B B11C 1.582 1_555 1_555
B9B B8D 1.573 1_555 1_555
B9B B9D 1.995 1_555 1_555
B9B H12D 1.349 1_555 1_555
B9B B8E 1.756 1_555 1_555
B9B B9E 1.851 1_555 1_555
B9B H12E 1.232 1_555 1_555
B9B H9K 1.322 1_555 1_555
B9B B9K 1.661 1_555 1_555
B9B B10K 1.720 1_555 1_555
B9B B11K 2.008 1_555 1_555
H10B B9C 1.289 1_555 1_555
H10B B11D 1.328 1_555 1_555
H10B B11E 1.214 1_555 1_555
H10B B8K 1.290 1_555 1_555
B10B B7C 0.639 1_555 1_555
B10B H8C 1.467 1_555 1_555
B10B B10D 0.681 1_555 1_555
B10B H11D 1.505 1_555 1_555
B10B H7E 1.206 1_555 1_555
B10B B9E 1.653 1_555 1_555
B10B B6K 0.701 1_555 1_555
B10B H7K 1.498 1_555 1_555
B10B B9K 1.720 1_555 1_555
H11B B7C 1.485 1_555 1_555
H11B B10D 1.505 1_555 1_555
H11B B6E 1.261 1_555 1_555
B11B H12B 1.214 1_555 1_555
B11B H9C 1.351 1_555 1_555
B11B B9C 1.582 1_555 1_555
B11B B11C 2.016 1_555 1_555
B11B B8D 1.922 1_555 1_555
B11B H10D 1.328 1_555 1_555
B11B B11D 1.500 1_555 1_555
B11B H9E 1.235 1_555 1_555
B11B B9E 1.879 1_555 1_555
B11B B11E 1.813 1_555 1_555
B11B B8K 1.493 1_555 1_555
B11B B9K 2.008 1_555 1_555
B11B H12K 1.394 1_555 1_555
H12B B8C 1.342 1_555 1_555
H12B B9D 1.349 1_555 1_555
H12B B8E 1.218 1_555 1_555
H12B B11K 1.394 1_555 1_555
B6C H7C 1.214 1_555 1_555
B6C H8D 1.230 1_555 1_555
B6C B7E 0.631 1_555 1_555
B6C H8E 1.484 1_555 1_555
B6C H11K 1.261 1_555 1_555
H7C B7D 1.206 1_555 1_555
H7C B7E 1.456 1_555 1_555
H7C B10K 1.206 1_555 1_555
B7C H8C 1.214 1_555 1_555
B7C H11D 1.240 1_555 1_555
B7C B6E 0.631 1_555 1_555
B7C H7E 1.456 1_555 1_555
B7C H7K 1.206 1_555 1_555
H8C B10D 1.210 1_555 1_555
H8C B6E 1.484 1_555 1_555
H8C B6K 1.230 1_555 1_555
B8C H9C 1.214 1_555 1_555
B8C B9C 1.780 1_555 1_555
B8C B11C 1.781 1_555 1_555
B8C B8D 1.678 1_555 1_555
B8C H10D 1.212 1_555 1_555
B8C B11D 1.712 1_555 1_555
B8C H9E 1.295 1_555 1_555
B8C B9E 1.573 1_555 1_555
B8C B11E 1.922 1_555 1_555
B8C B8K 1.678 1_555 1_555
B8C B9K 1.756 1_555 1_555
B8C H12K 1.218 1_555 1_555
H9C B9D 1.246 1_555 1_555
H9C B8E 1.295 1_555 1_555
H9C B11K 1.235 1_555 1_555
B9C H10C 1.214 1_555 1_555
B9C B11C 1.782 1_555 1_555
B9C B8D 1.756 1_555 1_555
B9C B9D 1.851 1_555 1_555
B9C H12D 1.232 1_555 1_555
B9C B8E 1.573 1_555 1_555
B9C B9E 1.995 1_555 1_555
B9C H12E 1.349 1_555 1_555
B9C H9K 1.246 1_555 1_555
B9C B9K 1.851 1_555 1_555
B9C B10K 1.653 1_555 1_555
B9C B11K 1.879 1_555 1_555
H10C B11D 1.214 1_555 1_555
H10C B11E 1.328 1_555 1_555
H10C B8K 1.212 1_555 1_555
B10C H11C 1.214 1_555 1_555
B10C H7D 1.206 1_555 1_555
B10C B9D 1.653 1_555 1_555
B10C B10E 0.681 1_555 1_555
B10C H11E 1.505 1_555 1_555
B10C H8K 1.210 1_555 1_555
H11C B6D 1.261 1_555 1_555
H11C B10E 1.505 1_555 1_555
H11C B7K 1.240 1_555 1_555
B11C H12C 1.214 1_555 1_555
B11C H9D 1.235 1_555 1_555
B11C B9D 1.879 1_555 1_555
B11C B11D 1.813 1_555 1_555
B11C B8E 1.922 1_555 1_555
B11C H10E 1.328 1_555 1_555
B11C B11E 1.500 1_555 1_555
B11C B8K 1.712 1_555 1_555
B11C H10K 1.214 1_555 1_555
B11C B11K 1.813 1_555 1_555
H12C B8D 1.218 1_555 1_555
H12C B9E 1.349 1_555 1_555
H12C B9K 1.232 1_555 1_555
B6D H7D 1.214 1_555 1_555
B6D B10E 0.701 1_555 1_555
B6D H8K 1.230 1_555 1_555
H7D B10E 1.498 1_555 1_555
H7D B7K 1.206 1_555 1_555
B7D H8D 1.214 1_555 1_555
B7D B7E 0.576 1_555 1_555
B7D H8E 1.434 1_555 1_555
B7D H11K 1.240 1_555 1_555
H8D B7E 1.434 1_555 1_555
H8D B10K 1.210 1_555 1_555
B8D H9D 1.214 1_555 1_555
B8D B9D 1.780 1_555 1_555
B8D B11D 1.781 1_555 1_555
B8D B8E 1.825 1_555 1_555
B8D H10E 1.290 1_555 1_555
B8D B11E 1.493 1_555 1_555
B8D B8K 1.678 1_555 1_555
B8D H10K 1.212 1_555 1_555
B8D B11K 1.712 1_555 1_555
H9D B9E 1.322 1_555 1_555
H9D B9K 1.246 1_555 1_555
B9D H10D 1.214 1_555 1_555
B9D B11D 1.782 1_555 1_555
B9D H9E 1.322 1_555 1_555
B9D B9E 1.661 1_555 1_555
B9D B10E 1.720 1_555 1_555
B9D B11E 2.008 1_555 1_555
B9D B8K 1.756 1_555 1_555
B9D B9K 1.851 1_555 1_555
B9D H12K 1.232 1_555 1_555
H10D B8E 1.290 1_555 1_555
H10D B11K 1.214 1_555 1_555
B10D H11D 1.214 1_555 1_555
B10D B6E 0.701 1_555 1_555
B10D H7E 1.498 1_555 1_555
B10D B9E 1.720 1_555 1_555
B10D H7K 1.206 1_555 1_555
B10D B9K 1.653 1_555 1_555
H11D B6K 1.261 1_555 1_555
B11D H12D 1.214 1_555 1_555
B11D B8E 1.493 1_555 1_555
B11D B9E 2.008 1_555 1_555
B11D H12E 1.394 1_555 1_555
B11D H9K 1.235 1_555 1_555
B11D B9K 1.879 1_555 1_555
B11D B11K 1.813 1_555 1_555
H12D B11E 1.394 1_555 1_555
H12D B8K 1.218 1_555 1_555
B6E H7E 1.214 1_555 1_555
B6E B6K 0.680 1_555 1_555
B6E H7K 1.504 1_555 1_555
H7E B6K 1.504 1_555 1_555
B7E H8E 1.214 1_555 1_555
B7E B10K 0.639 1_555 1_555
B7E H11K 1.485 1_555 1_555
H8E B10K 1.467 1_555 1_555
B8E H9E 1.214 1_555 1_555
B8E B9E 1.780 1_555 1_555
B8E B11E 1.781 1_555 1_555
B8E B8K 1.477 1_555 1_555
B8E B9K 1.913 1_555 1_555
B8E H12K 1.342 1_555 1_555
H9E B11K 1.351 1_555 1_555
B9E H10E 1.214 1_555 1_555
B9E B11E 1.782 1_555 1_555
B9E B8K 1.913 1_555 1_555
B9E H10K 1.289 1_555 1_555
B9E B11K 1.582 1_555 1_555
H10E B9K 1.289 1_555 1_555
B10E H11E 1.214 1_555 1_555
B10E B7K 0.639 1_555 1_555
B10E H8K 1.467 1_555 1_555
H11E B7K 1.485 1_555 1_555
B11E H12E 1.214 1_555 1_555
B11E H9K 1.351 1_555 1_555
B11E B9K 1.582 1_555 1_555
B11E B11K 2.016 1_555 1_555
H12E B8K 1.342 1_555 1_555
B6K H7K 1.214 1_555 1_555
B7K H8K 1.214 1_555 1_555
B8K H9K 1.214 1_555 1_555
B8K B9K 1.780 1_555 1_555
B8K B11K 1.781 1_555 1_555
B9K H10K 1.214 1_555 1_555
B9K B11K 1.782 1_555 1_555
B10K H11K 1.214 1_555 1_555
B11K H12K 1.214 1_555 1_555
#END

data_CSD_CIF_DAWCEK
_audit_creation_date 2006-02-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DAWCEK
_database_code_depnum_ccdc_archive 'CCDC 288452'
_chemical_formula_sum 'C24 H48 N8 Na2'
_chemical_formula_moiety
;
C24 H48 N8 Na1 1+,Na1 1-
;
_journal_coden_Cambridge 4
_journal_volume 127
_journal_year 2005
_journal_page_first 12416
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.Y.Redko"
"J.E.Jackson"
"R.H.Huang"
"J.L.Dye"
_chemical_name_systematic
;
(1,4,7,10,13,16,21,24-Octaazapentacyclo(8.8.8.2^4,7^.2^13,16^.2^21,24^)dotriac
ontane)-sodium sodide
;
_cell_volume   3087.829
_exptl_crystal_density_diffrn 1.064
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1463
_refine_ls_wR_factor_gt 0.1463
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 -x,1/2+y,1/2-z
4 1/2+x,-y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-z
7 x,-1/2-y,-1/2+z
8 -1/2-x,y,-1/2+z
_cell_length_a 11.074(2)
_cell_length_b 14.812(3)
_cell_length_c 18.825(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.75000 0.25000 0.36621(15)
Na2 Na 0.25000 0.25000 0.1644(2)
N1 N 0.9210(7) 0.4106(6) 0.3664(5)
C1 C 0.8594(15) 0.4853(9) 0.4011(11)
H1 H 0.920(9) 0.537(8) 0.406(6)
H2 H 0.803(6) 0.520(5) 0.370(4)
C2 C 0.7804(15) 0.4581(11) 0.4625(9)
H3 H 0.736(6) 0.514(5) 0.472(4)
H4 H 0.841(13) 0.426(8) 0.507(7)
N2 N 0.6905(7) 0.3931(5) 0.4426(4)
C3 C 0.6012(14) 0.4267(10) 0.3913(7)
H5 H 0.580(7) 0.481(5) 0.404(4)
H6 H 0.639(7) 0.426(5) 0.346(4)
C4 C 0.4917(13) 0.3688(10) 0.3920(5)
H7 H 0.467(6) 0.365(4) 0.342(4)
H8 H 0.427(6) 0.387(4) 0.422(4)
C5 C 0.6285(15) 0.3601(13) 0.5056(7)
H9 H 0.679(6) 0.330(5) 0.544(4)
H10 H 0.575(8) 0.398(6) 0.519(4)
C6 C 0.5598(12) 0.2754(14) 0.4879(5)
H11 H 0.492(8) 0.260(7) 0.508(4)
H12 H 0.619(7) 0.221(5) 0.496(3)
N3 N 0.5256(6) 0.2754(6) 0.4109(3)
C7 C 0.4302(9) 0.2099(11) 0.3950(6)
H13 H 0.406(6) 0.224(5) 0.344(4)
H14 H 0.372(6) 0.228(4) 0.427(3)
C8 C 1.0302(12) 0.3846(11) 0.4074(8)
H15 H 1.007(10) 0.414(8) 0.454(6)
H16 H 1.094(8) 0.441(6) 0.393(4)
C9 C 0.8787(7) 0.2636(6) 0.2200(4)
H17 H 0.949(5) 0.249(3) 0.261(3)
H18 H 0.922(5) 0.282(4) 0.179(3)
C10 C 0.6844(7) 0.3241(6) 0.2016(4)
H19 H 0.699(6) 0.323(4) 0.154(4)
H20 H 0.640(5) 0.377(3) 0.209(2)
N4 N 0.7942(5) 0.3319(4) 0.2446(3)
C11 C 0.8472(11) 0.4223(7) 0.2421(6)
H21 H 0.766(9) 0.462(6) 0.256(5)
H22 H 0.869(6) 0.434(4) 0.195(3)
C12 C 0.9546(12) 0.4289(8) 0.2911(8)
H23 H 1.020(7) 0.384(5) 0.274(4)
H24 H 0.974(9) 0.484(6) 0.290(5)
N1A N 0.5790(7) 0.0894(6) 0.3664(5)
C1A C 0.6406(15) 0.0147(9) 0.4011(11)
H1A H 0.580(9) -0.037(8) 0.406(6)
H2A H 0.697(6) -0.020(5) 0.370(4)
C2A C 0.7196(15) 0.0419(11) 0.4625(9)
H3A H 0.764(6) -0.014(5) 0.472(4)
H4A H 0.659(13) 0.074(8) 0.507(7)
N2A N 0.8095(7) 0.1069(5) 0.4426(4)
C3A C 0.8988(14) 0.0733(10) 0.3913(7)
H5A H 0.920(7) 0.019(5) 0.404(4)
H6A H 0.861(7) 0.074(5) 0.346(4)
C4A C 1.0083(13) 0.1312(10) 0.3920(5)
H7A H 1.033(6) 0.135(4) 0.342(4)
H8A H 1.073(6) 0.113(4) 0.422(4)
C5A C 0.8715(15) 0.1399(13) 0.5056(7)
H9A H 0.821(6) 0.170(5) 0.544(4)
H10A H 0.925(8) 0.102(6) 0.519(4)
C6A C 0.9402(12) 0.2246(14) 0.4879(5)
H11A H 1.008(8) 0.240(7) 0.508(4)
H12A H 0.881(7) 0.279(5) 0.496(3)
N3A N 0.9744(6) 0.2246(6) 0.4109(3)
C7A C 1.0698(9) 0.2901(11) 0.3950(6)
H13A H 1.094(6) 0.276(5) 0.344(4)
H14A H 1.128(6) 0.272(4) 0.427(3)
C8A C 0.4698(12) 0.1154(11) 0.4074(8)
H15A H 0.493(10) 0.086(8) 0.454(6)
H16A H 0.406(8) 0.059(6) 0.393(4)
C9A C 0.6213(7) 0.2364(6) 0.2200(4)
H17A H 0.551(5) 0.251(3) 0.261(3)
H18A H 0.578(5) 0.218(4) 0.179(3)
C10A C 0.8156(7) 0.1759(6) 0.2016(4)
H19A H 0.801(6) 0.177(4) 0.154(4)
H20A H 0.860(5) 0.123(3) 0.209(2)
N4A N 0.7058(5) 0.1681(4) 0.2446(3)
C11A C 0.6528(11) 0.0777(7) 0.2421(6)
H21A H 0.734(9) 0.038(6) 0.256(5)
H22A H 0.631(6) 0.066(4) 0.195(3)
C12A C 0.5454(12) 0.0711(8) 0.2911(8)
H23A H 0.480(7) 0.116(5) 0.274(4)
H24A H 0.526(9) 0.016(6) 0.290(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 N1 3.041 1_555 1_555
N1 C1 1.455 1_555 1_555
C1 H1 1.022 1_555 1_555
H2 C1 0.999 1_555 1_555
C2 C1 1.505 1_555 1_555
H3 C2 0.979 1_555 1_555
H4 C2 1.174 1_555 1_555
N2 Na1 2.645 1_555 1_555
C3 N2 1.469 1_555 1_555
H5 C3 0.871 1_555 1_555
H6 C3 0.950 1_555 1_555
C4 C3 1.485 1_555 1_555
H7 C4 0.982 1_555 1_555
H8 C4 0.951 1_555 1_555
C5 N2 1.455 1_555 1_555
H9 C5 1.017 1_555 1_555
H10 C5 0.854 1_555 1_555
C6 C5 1.505 1_555 1_555
H11 C6 0.871 1_555 1_555
H12 C6 1.050 1_555 1_555
N3 Na1 2.650 1_555 1_555
C7 N3 1.465 1_555 1_555
H13 C7 1.018 1_555 1_555
H14 C7 0.922 1_555 1_555
C8 N1 1.485 1_555 1_555
H15 C8 1.013 1_555 1_555
H16 C8 1.127 1_555 1_555
C9 H17 1.117 1_555 1_555
H18 C9 0.949 1_555 1_555
C10 H19 0.911 1_555 1_555
H20 C10 0.935 1_555 1_555
N4 Na1 2.637 1_555 1_555
C11 N4 1.463 1_555 1_555
H21 C11 1.106 1_555 1_555
H22 C11 0.935 1_555 1_555
C12 N1 1.490 1_555 1_555
H23 C12 1.035 1_555 1_555
H24 C12 0.844 1_555 1_555
N1A Na1 3.041 1_555 1_555
C1A N1A 1.455 1_555 1_555
H1A C1A 1.022 1_555 1_555
H2A C1A 0.999 1_555 1_555
C2A C1A 1.505 1_555 1_555
H3A C2A 0.979 1_555 1_555
H4A C2A 1.174 1_555 1_555
N2A Na1 2.645 1_555 1_555
C3A N2A 1.469 1_555 1_555
H5A C3A 0.871 1_555 1_555
H6A C3A 0.950 1_555 1_555
C4A C3A 1.485 1_555 1_555
H7A C4A 0.982 1_555 1_555
H8A C4A 0.951 1_555 1_555
C5A N2A 1.455 1_555 1_555
H9A C5A 1.017 1_555 1_555
H10A C5A 0.854 1_555 1_555
C6A C5A 1.505 1_555 1_555
H11A C6A 0.871 1_555 1_555
H12A C6A 1.050 1_555 1_555
N3A Na1 2.650 1_555 1_555
C7A C8 1.485 1_555 1_555
H13A C7A 1.018 1_555 1_555
H14A C7A 0.922 1_555 1_555
C8A C7 1.485 1_555 1_555
H15A C8A 1.013 1_555 1_555
H16A C8A 1.127 1_555 1_555
C9A C10 1.515 1_555 1_555
H17A C9A 1.117 1_555 1_555
H18A C9A 0.949 1_555 1_555
C10A C9 1.515 1_555 1_555
H19A C10A 0.911 1_555 1_555
H20A C10A 0.935 1_555 1_555
N4A Na1 2.637 1_555 1_555
C11A N4A 1.463 1_555 1_555
H21A C11A 1.106 1_555 1_555
H22A C11A 0.935 1_555 1_555
C12A N1A 1.490 1_555 1_555
H23A C12A 1.035 1_555 1_555
H24A C12A 0.844 1_555 1_555
C2 N2 1.435 1_555 1_555
C4 N3 1.477 1_555 1_555
C6 N3 1.498 1_555 1_555
C9 N4 1.454 1_555 1_555
C10 N4 1.465 1_555 1_555
C11 C12 1.508 1_555 1_555
N1A C8A 1.485 1_555 1_555
C2A N2A 1.435 1_555 1_555
C4A N3A 1.477 1_555 1_555
C6A N3A 1.498 1_555 1_555
N3A C7A 1.465 1_555 1_555
C9A N4A 1.454 1_555 1_555
C10A N4A 1.465 1_555 1_555
C11A C12A 1.508 1_555 1_555
#END

data_CSD_CIF_DEKJUY
_audit_creation_date 1986-07-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DEKJUY
_chemical_formula_sum 'C38 H42 Li1 N1 O8'
_chemical_formula_moiety
;
C30 H22 Li1 O8 1-,C8 H20 N1 1+
;
_journal_coden_Cambridge 9
_journal_volume 24
_journal_year 1985
_journal_page_first 2315
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"F.Teixidor"
"A.Llobet"
"J.Casabo"
"X.Solans"
"M.Font-Altaba"
"M.Aguilo"
_chemical_name_systematic
;
Tetraethylammonium bis(1,2-bis(2-hydroxyphenyl)-1,3-propanedionato)-lithium
;
_cell_volume   3532.967
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.22
_exptl_special_details
;
H81 makes a close contact with C107 and has been deleted. H4 and H26 have 
been deleted because of suspected error
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.073
_refine_ls_wR_factor_gt 0.073
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.278(4)
_cell_length_b 18.571(4)
_cell_length_c 11.015(3)
_cell_angle_alpha 90
_cell_angle_beta 91.62(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.84
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.2046(14) -0.1185(12) 0.9773(20)
O1 O 0.1940(6) -0.1130(5) 1.1436(8)
C1 C 0.1562(8) -0.1558(7) 1.2129(13)
C2 C 0.1106(8) -0.2121(7) 1.1706(11)
C3 C 0.1001(7) -0.2302(7) 1.0477(14)
O2 O 0.1336(5) -0.1960(5) 0.9597(8)
C4 C 0.1663(6) -0.1424(5) 1.3475(6)
C5 C 0.2231(6) -0.0941(5) 1.3884(6)
C6 C 0.2347(6) -0.0820(5) 1.5126(6)
C7 C 0.1894(6) -0.1182(5) 1.5959(6)
C8 C 0.1326(6) -0.1665(6) 1.5550(6)
C9 C 0.1211(6) -0.1786(5) 1.4309(6)
O3 O 0.2688(6) -0.0566(5) 1.3125(8)
O4 O 0.3106(5) -0.1211(5) 0.9395(9)
C10 C 0.3491(8) -0.0706(8) 0.8921(11)
C11 C 0.3178(8) -0.0070(7) 0.8440(12)
C12 C 0.2375(9) 0.0085(8) 0.8413(11)
O5 O 0.1856(5) -0.0355(5) 0.8787(8)
C13 C 0.0488(4) -0.2915(4) 1.0055(9)
C14 C 0.0375(4) -0.3061(4) 0.8820(9)
C15 C -0.0124(4) -0.3613(4) 0.8444(9)
C16 C -0.0510(4) -0.4019(4) 0.9303(9)
C17 C -0.0397(4) -0.3874(4) 1.0538(9)
C18 C 0.0102(4) -0.3322(4) 1.0914(9)
O6 O 0.0716(5) -0.2678(5) 0.7954(7)
C19 C 0.4366(5) -0.0793(6) 0.8987(9)
C20 C 0.4676(5) -0.1336(6) 0.9729(9)
C21 C 0.5476(5) -0.1414(6) 0.9864(9)
C22 C 0.5968(5) -0.0948(6) 0.9258(9)
C23 C 0.5659(5) -0.0405(6) 0.8517(9)
C24 C 0.4858(5) -0.0327(6) 0.8381(9)
O7 O 0.4227(6) -0.1811(5) 1.0340(9)
C25 C 0.2071(7) 0.0806(4) 0.7964(8)
C26 C 0.1275(7) 0.0885(4) 0.7757(8)
C27 C 0.0972(7) 0.1548(4) 0.7385(8)
C28 C 0.1465(7) 0.2132(4) 0.7220(8)
C29 C 0.2261(7) 0.2054(4) 0.7427(8)
C30 C 0.2563(7) 0.1391(4) 0.7799(8)
O8 O 0.0758(5) 0.0343(6) 0.7879(11)
N1 N 0.1341(4) 0.1330(4) 0.2525(7)
C31 C 0.0757(6) 0.1334(6) 0.3493(10)
C32 C 0.0640(6) 0.0624(6) 0.4153(10)
C33 C 0.2138(7) 0.1124(6) 0.3129(11)
C34 C 0.2430(7) 0.1540(9) 0.4227(14)
C35 C 0.1364(6) 0.2081(5) 0.2034(9)
C36 C 0.1905(6) 0.2186(5) 0.0992(10)
C37 C 0.1137(7) 0.0782(5) 0.1541(11)
C38 C 0.0371(7) 0.0972(7) 0.0885(12)
H1 H 0.0872(38) -0.2409(35) 1.2153(59)
H2 H 0.2524(35) -0.0784(34) 1.2402(56)
H3 H 0.2323(36) -0.0541(33) 1.5495(57)
H4 H 0.2016(38) -0.1228(33) 1.6774(59)
H5 H 0.1045(35) -0.1964(32) 1.6126(55)
H6 H 0.0839(35) -0.2131(33) 1.4291(55)
H7 H 0.1077(34) -0.2345(34) 0.8449(55)
H8 H -0.0166(36) -0.3723(33) 0.7836(55)
H9 H -0.0649(35) -0.4442(32) 0.9035(58)
H10 H -0.0777(34) -0.4237(34) 1.1072(56)
H11 H 0.3448(35) 0.0401(33) 0.8044(59)
H12 H 0.5721(35) -0.1743(34) 1.0529(58)
H13 H 0.6420(36) -0.1023(33) 0.9375(58)
H14 H 0.5933(35) -0.0111(33) 0.8026(55)
H15 H 0.4614(35) 0.0097(34) 0.7880(59)
H16 H 0.1025(35) -0.0027(33) 0.8490(56)
H17 H 0.0399(34) 0.1529(33) 0.7073(58)
H18 H 0.1239(35) 0.2502(34) 0.7135(57)
H19 H 0.2707(35) 0.2475(34) 0.7443(58)
H20 H 0.3123(36) 0.1358(35) 0.8003(58)
H21 H 0.0812(36) 0.1792(35) 0.3915(56)
H22 H 0.0316(37) 0.1897(35) 0.3436(60)
H23 H 0.0538(36) 0.0202(34) 0.3628(60)
H24 H 0.1049(37) 0.0509(33) 0.4815(58)
H25 H 0.0154(38) 0.0681(34) 0.4646(59)
H26 H 0.1992(37) 0.0571(35) 0.2741(59)
H27 H 0.2424(38) 0.1092(36) 0.2496(58)
H28 H 0.2431(35) 0.2026(35) 0.4021(57)
H29 H 0.2115(37) 0.1548(36) 0.4608(60)
H30 H 0.1489(35) 0.2422(33) 0.2757(56)
H31 H 0.2506(34) 0.2052(33) 0.1272(56)
H32 H 0.1684(35) 0.1834(34) 0.0048(58)
H33 H 0.1799(36) 0.2584(35) 0.0648(59)
H34 H 0.1715(35) 0.0815(34) 0.1182(58)
H35 H 0.1024(39) 0.0258(36) 0.1826(62)
H36 H 0.0400(37) 0.1431(35) 0.0264(58)
H37 H -0.0058(38) 0.0844(36) 0.0445(59)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 O1 1.849 1_555 1_555
O1 C1 1.292 1_555 1_555
C1 C2 1.382 1_555 1_555
C2 C3 1.402 1_555 1_555
C3 O2 1.308 1_555 1_555
O2 Li1 1.897 1_555 1_555
C4 C1 1.509 1_555 1_555
C5 C4 1.395 1_555 1_555
C6 C5 1.395 1_555 1_555
C7 C6 1.395 1_555 1_555
C8 C7 1.395 1_555 1_555
C9 C4 1.395 1_555 1_555
O3 C5 1.358 1_555 1_555
O4 Li1 1.890 1_555 1_555
C10 O4 1.271 1_555 1_555
C11 C10 1.397 1_555 1_555
C12 C11 1.416 1_555 1_555
O5 Li1 1.909 1_555 1_555
C13 C3 1.508 1_555 1_555
C14 C13 1.395 1_555 1_555
C15 C14 1.395 1_555 1_555
C16 C15 1.394 1_555 1_555
C17 C16 1.395 1_555 1_555
C18 C13 1.395 1_555 1_555
O6 C14 1.340 1_555 1_555
C19 C10 1.520 1_555 1_555
C20 C19 1.395 1_555 1_555
C21 C20 1.394 1_555 1_555
C22 C21 1.396 1_555 1_555
C23 C22 1.394 1_555 1_555
C24 C19 1.396 1_555 1_555
O7 C20 1.365 1_555 1_555
C25 C12 1.516 1_555 1_555
C26 C25 1.395 1_555 1_555
C27 C26 1.395 1_555 1_555
C28 C27 1.394 1_555 1_555
C29 C28 1.395 1_555 1_555
C30 C25 1.395 1_555 1_555
O8 C26 1.355 1_555 1_555
N1 C31 1.489 1_555 1_555
C31 C32 1.522 1_555 1_555
C32 H23 0.987 1_555 1_555
C33 N1 1.560 1_555 1_555
C34 C33 1.510 1_555 1_555
C35 N1 1.497 1_555 1_555
C36 C35 1.513 1_555 1_555
C37 N1 1.521 1_555 1_555
C38 C37 1.531 1_555 1_555
H1 C2 0.839 1_555 1_555
H2 O3 0.930 1_555 1_555
H3 C6 0.661 1_555 1_555
H4 C7 0.920 1_555 1_555
H5 C8 0.982 1_555 1_555
H6 C9 0.907 1_555 1_555
H7 O6 1.024 1_555 1_555
H8 C15 0.702 1_555 1_555
H9 C16 0.871 1_555 1_555
H10 C17 1.120 1_555 1_555
H11 C11 1.088 1_555 1_555
H12 C21 1.035 1_555 1_555
H13 C22 0.800 1_555 1_555
H14 C23 0.911 1_555 1_555
H15 C24 1.044 1_555 1_555
H16 O8 1.058 1_555 1_555
H17 C27 1.039 1_555 1_555
H18 C28 0.795 1_555 1_555
H19 C29 1.098 1_555 1_555
H20 C30 0.989 1_555 1_555
H21 C31 0.973 1_555 1_555
H22 C31 1.294 1_555 1_555
H24 C32 1.024 1_555 1_555
H25 C32 1.018 1_555 1_555
H26 C33 1.138 1_555 1_555
H27 C33 0.868 1_555 1_555
H28 C34 0.931 1_555 1_555
H29 C34 0.697 1_555 1_555
H30 C35 1.035 1_555 1_555
H31 C36 1.103 1_555 1_555
H32 C36 1.277 1_555 1_555
H33 C36 0.848 1_555 1_555
H34 C37 1.086 1_555 1_555
H35 C37 1.043 1_555 1_555
H36 C38 1.095 1_555 1_555
H37 C38 0.906 1_555 1_555
C8 C9 1.394 1_555 1_555
C12 O5 1.289 1_555 1_555
C17 C18 1.395 1_555 1_555
C23 C24 1.395 1_555 1_555
C29 C30 1.394 1_555 1_555
#END

data_CSD_CIF_DONYAG
_audit_creation_date 1987-03-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DONYAG
_database_code_depnum_ccdc_archive 'CCDC 1144195'
_chemical_formula_sum 'C38 H100 Cl1 Li3 N6 Si6'
_chemical_formula_moiety
;
C18 H46 Cl1 Li2 N6 1+,C20 H54 Li1 Si6 1-
;
_journal_coden_Cambridge 182
_journal_year 1986
_journal_page_first 969
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"N.H.Buttrus"
"C.Eaborn"
"P.B.Hitchcock"
"J.D.Smith"
"J.G.Stamper"
"A.C.Sullivan"
_chemical_name_systematic
;
(μ₂-Chloro)-bis((1,1,4,7,7-pentamethyl-diethylenetriamine-N,N',N'')-lithium
) bis(tris(trimethylsilyl)-methyl)-lithium
;
_cell_volume   3035.112
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 0.95
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.12
_refine_ls_wR_factor_gt 0.12
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/n'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 -1/2+x,-y,-1/2+z
_cell_length_a 16.987(5)
_cell_length_b 9.527(5)
_cell_length_c 18.788(1)
_cell_angle_alpha 90
_cell_angle_beta 93.43(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.31
Cl 0.99
Li 1.10
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 Cl 1.00000 0.50000 0.50000
N1 N 1.0099(8) 0.2184(12) 0.6291(6)
N2 N 1.0636(10) 0.5679(14) 0.6869(7)
N3 N 0.9104(8) 0.4478(14) 0.6730(7)
C1 C 1.0153(13) 0.1487(19) 0.5643(9)
C2 C 1.0716(13) 0.1794(25) 0.6761(11)
C3 C 0.9500(17) 0.199(2) 0.6630(14)
C4 C 0.905(1) 0.2904(19) 0.6934(10)
C5 C 0.9292(15) 0.5462(20) 0.7239(12)
C6 C 1.0149(20) 0.5730(18) 0.7466(9)
C7 C 1.1383(17) 0.5226(43) 0.7060(24)
C8 C 1.0777(23) 0.6770(28) 0.6671(16)
C9 C 0.8397(12) 0.4866(21) 0.6386(15)
Li1 Li 1.0063(18) 0.4440(26) 0.6121(14)
H1 H 1.01700 0.03400 0.56900
H2 H 0.95400 0.16600 0.53200
H3 H 1.05700 0.18300 0.52900
H4 H 1.08400 0.07300 0.68900
H5 H 1.13200 0.23000 0.66700
H6 H 1.06300 0.23100 0.73300
H7 H 0.94700 0.09400 0.68400
H8 H 0.90000 0.17600 0.60900
H9 H 0.94200 0.29200 0.75000
H10 H 0.84800 0.26400 0.70700
H11 H 0.88500 0.52400 0.76800
H12 H 0.89700 0.65100 0.70100
H13 H 1.02800 0.47900 0.78300
H14 H 1.02000 0.66400 0.77900
H15 H 1.17400 0.60600 0.74700
H16 H 1.14800 0.42800 0.73700
H17 H 1.18400 0.52200 0.66500
H18 H 1.09500 0.76600 0.68400
H19 H 1.08400 0.67600 0.60200
H20 H 1.00000 0.71500 0.65000
H21 H 0.78600 0.48600 0.67100
H22 H 0.83700 0.59500 0.61300
H23 H 0.81900 0.41800 0.59100
Si1 Si -0.1594(3) -0.0172(5) -0.0987(2)
Si2 Si -0.1694(3) 0.0592(4) 0.0585(2)
Si3 Si -0.1266(3) -0.2425(4) 0.0157(2)
C10 C -0.1252(8) -0.0477(10) -0.0082(6)
C11 C -0.2521(9) -0.0972(18) -0.1332(8)
C12 C -0.1804(11) 0.1793(15) -0.1203(8)
C13 C -0.0887(10) -0.0595(15) -0.1665(7)
C14 C -0.2781(9) 0.0772(15) 0.0442(9)
C15 C -0.1271(11) 0.2486(13) 0.0634(9)
C16 C -0.1544(10) 0.0019(16) 0.1539(7)
C17 C -0.223(1) -0.3068(15) 0.0461(9)
C18 C -0.051(1) -0.2886(13) 0.0863(8)
C19 C -0.1046(10) -0.3622(14) -0.0616(8)
Li2 Li 0.00000 0.00000 0.00000
H24 H -0.28200 -0.04900 -0.19200
H25 H -0.25200 -0.20800 -0.12500
H26 H -0.30100 -0.05600 -0.09800
H27 H -0.20200 0.19800 -0.17300
H28 H -0.22600 0.22000 -0.08300
H29 H -0.12800 0.24400 -0.10700
H30 H -0.11000 -0.03400 -0.22000
H31 H -0.03300 0.00900 -0.15700
H32 H -0.06800 -0.16500 -0.16300
H33 H -0.30300 0.14500 0.08900
H34 H -0.29600 0.13100 -0.00400
H35 H -0.31000 -0.02100 0.04700
H36 H -0.15200 0.31400 0.10100
H37 H -0.06200 0.24700 0.07100
H38 H -0.13800 0.30000 0.00900
H39 H -0.18400 0.06600 0.18900
H40 H -0.18100 -0.10900 0.15900
H41 H -0.09300 -0.01000 0.17000
H42 H -0.22200 -0.41900 0.05800
H43 H -0.24400 -0.25100 0.09000
H44 H -0.27100 -0.29500 0.00100
H45 H -0.05400 -0.39600 0.10000
H46 H 0.00700 -0.26100 0.07000
H47 H -0.06200 -0.22500 0.13500
H48 H -0.10700 -0.47000 -0.04800
H49 H -0.15000 -0.34400 -0.10700
H50 H -0.04800 -0.33700 -0.08300
Li1B Li 0.9937(18) 0.5560(26) 0.3879(14)
N1B N 0.9901(8) 0.7816(12) 0.3709(6)
N2B N 0.9364(10) 0.4321(14) 0.3131(7)
N3B N 1.0896(8) 0.5522(14) 0.3270(7)
C1B C 0.9847(13) 0.8513(19) 0.4357(9)
C2B C 0.9284(13) 0.8206(25) 0.3239(11)
C3B C 1.0500(17) 0.801(2) 0.3370(14)
C6B C 0.9851(20) 0.4270(18) 0.2534(9)
C7B C 0.8617(17) 0.4774(43) 0.2940(24)
C8B C 0.9223(23) 0.3230(28) 0.3329(16)
C4B C 1.095(1) 0.7096(19) 0.3066(10)
C5B C 1.0708(15) 0.4538(20) 0.2761(12)
C9B C 1.1603(12) 0.5134(21) 0.3614(15)
H1B H 0.98300 0.96600 0.43100
H2B H 1.04600 0.83400 0.46800
H3B H 0.94300 0.81700 0.47100
H4B H 0.91600 0.92700 0.31100
H5B H 0.86800 0.77000 0.33300
H6B H 0.93700 0.76900 0.26700
H7B H 1.05300 0.90600 0.31600
H8B H 1.10000 0.82400 0.39100
H13B H 0.97200 0.52100 0.21700
H14B H 0.98000 0.33600 0.22100
H15B H 0.82600 0.39400 0.25300
H16B H 0.85200 0.57200 0.26300
H17B H 0.81600 0.47800 0.33500
H18B H 0.90500 0.23400 0.31600
H19B H 0.91600 0.32400 0.39800
H20B H 1.00000 0.28500 0.35000
H9B H 1.05800 0.70800 0.25000
H10B H 1.15200 0.73600 0.29300
H11B H 1.11500 0.47600 0.23200
H12B H 1.10300 0.34900 0.29900
H21B H 1.21400 0.51400 0.32900
H22B H 1.16300 0.40500 0.38700
H23B H 1.18100 0.58200 0.40900
C10B C 0.1252(8) 0.0477(10) 0.0082(6)
Si1B Si 0.1594(3) 0.0172(5) 0.0987(2)
Si2B Si 0.1694(3) -0.0592(4) -0.0585(2)
Si3B Si 0.1266(3) 0.2425(4) -0.0157(2)
C11B C 0.2521(9) 0.0972(18) 0.1332(8)
C12B C 0.1804(11) -0.1793(15) 0.1203(8)
C13B C 0.0887(10) 0.0595(15) 0.1665(7)
C14B C 0.2781(9) -0.0772(15) -0.0442(9)
C15B C 0.1271(11) -0.2486(13) -0.0634(9)
C16B C 0.1544(10) -0.0019(16) -0.1539(7)
C17B C 0.223(1) 0.3068(15) -0.0461(9)
C18B C 0.051(1) 0.2886(13) -0.0863(8)
C19B C 0.1046(10) 0.3622(14) 0.0616(8)
H24B H 0.28200 0.04900 0.19200
H25B H 0.25200 0.20800 0.12500
H26B H 0.30100 0.05600 0.09800
H27B H 0.20200 -0.19800 0.17300
H28B H 0.22600 -0.22000 0.08300
H29B H 0.12800 -0.24400 0.10700
H30B H 0.11000 0.03400 0.22000
H31B H 0.03300 -0.00900 0.15700
H32B H 0.06800 0.16500 0.16300
H33B H 0.30300 -0.14500 -0.08900
H34B H 0.29600 -0.13100 0.00400
H35B H 0.31000 0.02100 -0.04700
H36B H 0.15200 -0.31400 -0.10100
H37B H 0.06200 -0.24700 -0.07100
H38B H 0.13800 -0.30000 -0.00900
H39B H 0.18400 -0.06600 -0.18900
H40B H 0.18100 0.10900 -0.15900
H41B H 0.09300 0.01000 -0.17000
H42B H 0.22200 0.41900 -0.05800
H43B H 0.24400 0.25100 -0.09000
H44B H 0.27100 0.29500 -0.00100
H45B H 0.05400 0.39600 -0.10000
H46B H -0.00700 0.26100 -0.07000
H47B H 0.06200 0.22500 -0.13500
H48B H 0.10700 0.47000 0.04800
H49B H 0.15000 0.34400 0.10700
H50B H 0.04800 0.33700 0.08300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 Li1 2.169 1_555 1_555
N1 C1 1.395 1_555 1_555
N2 C6 1.434 1_555 1_555
N3 C4 1.552 1_555 1_555
C1 H1 1.097 1_555 1_555
C2 N1 1.380 1_555 1_555
C3 N1 1.246 1_555 1_555
C4 C3 1.312 1_555 1_555
C5 N3 1.363 1_555 1_555
C6 C5 1.514 1_555 1_555
C7 N2 1.368 1_555 1_555
C8 N2 1.134 1_555 1_555
C9 N3 1.380 1_555 1_555
Li1 N1 2.173 1_555 1_555
H2 C1 1.185 1_555 1_555
H3 C1 1.051 1_555 1_555
H4 C2 1.060 1_555 1_555
H5 C2 1.156 1_555 1_555
H6 C2 1.194 1_555 1_555
H7 C3 1.078 1_555 1_555
H8 C3 1.302 1_555 1_555
H9 C4 1.203 1_555 1_555
H10 C4 1.047 1_555 1_555
H11 C5 1.170 1_555 1_555
H12 C5 1.205 1_555 1_555
H13 C6 1.141 1_555 1_555
H14 C6 1.060 1_555 1_555
H15 C7 1.240 1_555 1_555
H16 C7 1.080 1_555 1_555
H17 C7 1.126 1_555 1_555
H18 C8 0.946 1_555 1_555
H19 C8 1.234 1_555 1_555
H20 C8 1.388 1_555 1_555
H21 C9 1.127 1_555 1_555
H22 C9 1.139 1_555 1_555
H23 C9 1.146 1_555 1_555
Si1 C10 1.787 1_555 1_555
Si2 C10 1.812 1_555 1_555
Si3 C10 1.910 1_555 1_555
C10 Li2 2.171 1_555 1_555
C11 Si1 1.833 1_555 1_555
C12 Si1 1.944 1_555 1_555
C13 Si1 1.847 1_555 1_555
C14 Si2 1.858 1_555 1_555
C15 Si2 1.942 1_555 1_555
C16 Si2 1.876 1_555 1_555
C17 Si3 1.869 1_555 1_555
C18 Si3 1.843 1_555 1_555
C19 Si3 1.901 1_555 1_555
Li2 C10B 2.171 1_555 1_555
H24 C11 1.274 1_555 1_555
H25 C11 1.067 1_555 1_555
H26 C11 1.161 1_555 1_555
H27 C12 1.050 1_555 1_555
H28 C12 1.143 1_555 1_555
H29 C12 1.099 1_555 1_555
H30 C13 1.076 1_555 1_555
H31 C13 1.154 1_555 1_555
H32 C13 1.066 1_555 1_555
H33 C14 1.161 1_555 1_555
H34 C14 1.069 1_555 1_555
H35 C14 1.084 1_555 1_555
H36 C15 1.050 1_555 1_555
H37 C15 1.107 1_555 1_555
H38 C15 1.138 1_555 1_555
H39 C16 1.049 1_555 1_555
H40 C16 1.155 1_555 1_555
H41 C16 1.074 1_555 1_555
H42 C17 1.092 1_555 1_555
H43 C17 1.061 1_555 1_555
H44 C17 1.146 1_555 1_555
H45 C18 1.057 1_555 1_555
H46 C18 1.082 1_555 1_555
H47 C18 1.122 1_555 1_555
H48 C19 1.060 1_555 1_555
H49 C19 1.129 1_555 1_555
H50 C19 1.091 1_555 1_555
Li1B Cl1 2.169 1_555 1_555
N1B Li1B 2.173 1_555 1_555
N2B Li1B 2.038 1_555 1_555
N3B Li1B 2.046 1_555 1_555
C1B N1B 1.395 1_555 1_555
C2B N1B 1.380 1_555 1_555
C3B N1B 1.246 1_555 1_555
C6B N2B 1.434 1_555 1_555
C7B N2B 1.368 1_555 1_555
C8B N2B 1.134 1_555 1_555
C4B N3B 1.552 1_555 1_555
C5B N3B 1.363 1_555 1_555
C9B N3B 1.380 1_555 1_555
H1B C1B 1.097 1_555 1_555
H2B C1B 1.185 1_555 1_555
H3B C1B 1.051 1_555 1_555
H4B C2B 1.060 1_555 1_555
H5B C2B 1.156 1_555 1_555
H6B C2B 1.194 1_555 1_555
H7B C3B 1.078 1_555 1_555
H8B C3B 1.302 1_555 1_555
H13B C6B 1.141 1_555 1_555
H14B C6B 1.060 1_555 1_555
H15B C7B 1.240 1_555 1_555
H16B C7B 1.080 1_555 1_555
H17B C7B 1.126 1_555 1_555
H18B C8B 0.946 1_555 1_555
H19B C8B 1.234 1_555 1_555
H20B C8B 1.388 1_555 1_555
H9B C4B 1.203 1_555 1_555
H10B C4B 1.047 1_555 1_555
H11B C5B 1.170 1_555 1_555
H12B C5B 1.205 1_555 1_555
H21B C9B 1.127 1_555 1_555
H22B C9B 1.139 1_555 1_555
H23B C9B 1.146 1_555 1_555
C10B Si1B 1.787 1_555 1_555
Si1B C11B 1.833 1_555 1_555
Si2B C10B 1.812 1_555 1_555
Si3B C10B 1.910 1_555 1_555
C11B H24B 1.274 1_555 1_555
C12B Si1B 1.944 1_555 1_555
C13B Si1B 1.847 1_555 1_555
C14B Si2B 1.858 1_555 1_555
C15B Si2B 1.942 1_555 1_555
C16B Si2B 1.876 1_555 1_555
C17B Si3B 1.869 1_555 1_555
C18B Si3B 1.843 1_555 1_555
C19B Si3B 1.901 1_555 1_555
H25B C11B 1.067 1_555 1_555
H26B C11B 1.161 1_555 1_555
H27B C12B 1.050 1_555 1_555
H28B C12B 1.143 1_555 1_555
H29B C12B 1.099 1_555 1_555
H30B C13B 1.076 1_555 1_555
H31B C13B 1.154 1_555 1_555
H32B C13B 1.066 1_555 1_555
H33B C14B 1.161 1_555 1_555
H34B C14B 1.069 1_555 1_555
H35B C14B 1.084 1_555 1_555
H36B C15B 1.050 1_555 1_555
H37B C15B 1.107 1_555 1_555
H38B C15B 1.138 1_555 1_555
H39B C16B 1.049 1_555 1_555
H40B C16B 1.155 1_555 1_555
H41B C16B 1.074 1_555 1_555
H42B C17B 1.092 1_555 1_555
H43B C17B 1.061 1_555 1_555
H44B C17B 1.146 1_555 1_555
H45B C18B 1.057 1_555 1_555
H46B C18B 1.082 1_555 1_555
H47B C18B 1.122 1_555 1_555
H48B C19B 1.060 1_555 1_555
H49B C19B 1.129 1_555 1_555
H50B C19B 1.091 1_555 1_555
N2 Li1 2.038 1_555 1_555
N3 Li1 2.046 1_555 1_555
C3B C4B 1.312 1_555 1_555
C6B C5B 1.514 1_555 1_555
#END

data_CSD_CIF_EHEHEE
_audit_creation_date 2002-12-11
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EHEHEE
_database_code_depnum_ccdc_archive 'CCDC 196539'
_chemical_formula_sum 'C38 H74 Li2 O4 Si4'
_chemical_formula_moiety
;
C16 H32 Li1 O4 1+,C22 H42 Li1 Si4 1-
;
_journal_coden_Cambridge 579
_journal_volume 21
_journal_year 2002
_journal_page_first 4335
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.Westerhausen"
"S.Schneiderbauer"
"N.Makropoulos"
"M.Warchhold"
"H.Noth"
"H.Piotrowski"
"K.Karaghiosoff"
_chemical_name_systematic
;
tetrakis(Tetrahydrofuran)-lithium 
bis(η⁵-1,3-bis(trimethylsilyl)cyclopentadienyl)-lithium
;
_cell_volume   4755.004
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.008
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 183
_refine_special_details
;
One of the trimethylsilyl groups is disordered over two positions with 
occupancy 0.56:0.44.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0578
_refine_ls_wR_factor_gt 0.0578
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c a 21'
_symmetry_Int_Tables_number 29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2+x,-y,z
4 1/2-x,y,1/2+z
_cell_length_a 20.956(3)
_cell_length_b 11.525(2)
_cell_length_c 19.688(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.38
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si -0.61070(4) -0.72538(7) 0.46020(4)
Si2 Si -0.48153(4) -0.54142(7) 0.69840(5)
Si3 Si -0.73646(4) -0.69158(8) 0.71288(6)
Si4 Si -0.52326(4) -1.00548(8) 0.75405(6)
O1 O -0.18590(13) -0.9495(2) 0.95472(15)
O2 O -0.17140(12) -0.6750(2) 0.94758(13)
O3 O -0.23103(13) -0.8225(2) 0.81935(12)
O4 O -0.30703(12) -0.7781(2) 0.95144(13)
Li1 Li -0.2213(3) -0.8072(5) 0.9165(3)
Li2 Li -0.5808(2) -0.7873(4) 0.6382(2)
C1 C -0.55632(13) -0.7130(2) 0.53294(15)
C2 C -0.55336(14) -0.6206(2) 0.58040(14)
H1 H -0.58020 -0.55640 0.58010
C3 C -0.50439(14) -0.6393(2) 0.62788(14)
C4 C -0.47542(14) -0.7457(3) 0.60906(15)
H2 H -0.44110 -0.78030 0.63120
C5 C -0.50635(15) -0.7902(2) 0.55226(16)
H3 H -0.49610 -0.85920 0.53040
C6 C -0.69080(18) -0.6660(4) 0.48332(19)
H4 H -0.70970 -0.71380 0.51780
H5 H -0.71770 -0.66540 0.44390
H6 H -0.68610 -0.58830 0.50020
C7 C -0.6185(2) -0.8811(3) 0.4345(2)
H7 H -0.63800 -0.92430 0.47070
H8 H -0.57700 -0.91250 0.42520
H9 H -0.64450 -0.88650 0.39450
C8 C -0.58042(19) -0.6409(3) 0.38549(18)
H10 H -0.60600 -0.65820 0.34630
H11 H -0.53690 -0.66190 0.37660
H12 H -0.58290 -0.55940 0.39520
C9 C -0.39878(16) -0.5751(3) 0.7258(2)
H13 H -0.39640 -0.65460 0.74020
H14 H -0.38710 -0.52540 0.76290
H15 H -0.37000 -0.56280 0.68860
C10 C -0.5343(2) -0.5559(4) 0.7751(2)
H16 H -0.53010 -0.63250 0.79370
H17 H -0.57790 -0.54280 0.76220
H18 H -0.52200 -0.49970 0.80860
C11 C -0.4876(2) -0.3876(3) 0.6688(3)
H19 H -0.47660 -0.33640 0.70550
H20 H -0.53050 -0.37210 0.65430
H21 H -0.45880 -0.37550 0.63160
C12 C -0.59278(13) -0.9351(2) 0.71575(16)
C13 C -0.62550(16) -0.9673(2) 0.65551(16)
H22 H -0.61470 -1.02910 0.62740
C14 C -0.67661(15) -0.8909(3) 0.64527(17)
H23 H -0.70500 -0.89350 0.60900
C15 C -0.67814(13) -0.8093(2) 0.69863(17)
C16 C -0.62676(14) -0.8375(2) 0.74115(15)
H24 H -0.61630 -0.79770 0.78070
C17 C -0.5475(2) -1.1327(4) 0.8070(3)
H25 H -0.57250 -1.10640 0.84490
H26 H -0.51010 -1.17190 0.82340
H27 H -0.57240 -1.18530 0.78000
C18 C -0.4793(2) -0.9001(4) 0.8090(3)
H28 H -0.50570 -0.87860 0.84680
H29 H -0.46900 -0.83220 0.78300
H30 H -0.44080 -0.93540 0.82530
C19 C -0.4682(2) -1.0583(4) 0.6860(3)
H31 H -0.49010 -1.11340 0.65790
H32 H -0.43180 -1.09480 0.70650
H33 H -0.45450 -0.99390 0.65880
C20 C -0.8168(7) -0.747(2) 0.706(2)
H34 H -0.82280 -0.80810 0.73880
H35 H -0.82390 -0.77630 0.66140
H36 H -0.84660 -0.68540 0.71550
C21? C -0.8137(9) -0.7381(19) 0.662(2)
H37? H -0.83020 -0.80910 0.68040
H38? H -0.80280 -0.74970 0.61490
H39? H -0.84530 -0.67830 0.66540
C22 C -0.7271(11) -0.637(2) 0.8088(12)
H40 H -0.73210 -0.70220 0.83910
H41 H -0.75910 -0.58020 0.81850
H42 H -0.68550 -0.60410 0.81490
C23? C -0.749(2) -0.672(4) 0.7984(14)
H43? H -0.76450 -0.74330 0.81780
H44? H -0.77960 -0.61180 0.80520
H45? H -0.70940 -0.65140 0.81980
C24 C -0.7192(2) -0.5539(3) 0.6671(2)
H46 H -0.72600 -0.56490 0.61930
H47 H -0.67570 -0.53180 0.67500
H48 H -0.74710 -0.49400 0.68340
C25 C -0.1850(3) -0.6083(5) 1.0076(4)
H49 H -0.22930 -0.58350 1.00720
H50 H -0.17820 -0.65560 1.04780
C26 C -0.1439(2) -0.5092(4) 1.0094(3)
H51 H -0.13040 -0.49280 1.05550
H52 H -0.16540 -0.44140 0.99120
C27 C -0.0888(2) -0.5410(4) 0.9666(3)
H53 H -0.07660 -0.47650 0.93760
H54 H -0.05250 -0.56200 0.99460
C28 C -0.1095(2) -0.6404(5) 0.9254(3)
H55 H -0.11080 -0.61880 0.87780
H56 H -0.07970 -0.70420 0.93060
C29 C -0.2237(2) -0.7300(4) 0.7709(2)
H57 H -0.18020 -0.70120 0.77100
H58 H -0.25240 -0.66640 0.78140
C30 C -0.2401(3) -0.7826(4) 0.7032(2)
H59 H -0.26110 -0.72640 0.67410
H60 H -0.20210 -0.81100 0.68040
C31 C -0.2843(2) -0.8806(4) 0.7203(2)
H61 H -0.28390 -0.93990 0.68540
H62 H -0.32770 -0.85340 0.72690
C32 C -0.2559(2) -0.9246(3) 0.7856(2)
H63 H -0.28820 -0.96190 0.81330
H64 H -0.22200 -0.97980 0.77650
C33 C -0.1503(3) -0.9597(5) 1.0152(3)
H65 H -0.17830 -0.97230 1.05370
H66 H -0.12550 -0.88990 1.02320
C34 C -0.1071(4) -1.0620(5) 1.0052(5)
H67 H -0.06710 -1.03850 0.98460
H68 H -0.09820 -1.09990 1.04820
C35 C -0.1420(3) -1.1372(4) 0.9610(3)
H69 H -0.16650 -1.19310 0.98700
H70 H -0.11320 -1.17890 0.93110
C36 C -0.1839(3) -1.0635(4) 0.9222(3)
H71 H -0.22640 -1.09680 0.92060
H72 H -0.16820 -1.05620 0.87600
C37 C -0.3524(2) -0.7097(5) 0.9168(3)
H73 H -0.36540 -0.74780 0.87510
H74 H -0.33430 -0.63480 0.90540
C38 C -0.4095(3) -0.6945(6) 0.9638(3)
H75 H -0.41330 -0.61470 0.97890
H76 H -0.44880 -0.71710 0.94130
C39 C -0.3960(5) -0.7677(9) 1.0177(5)
H77 H -0.42490 -0.83340 1.01630
H78 H -0.40340 -0.72650 1.05990
C40 C -0.3315(3) -0.8090(4) 1.0163(2)
H79 H -0.30660 -0.77290 1.05210
H80 H -0.33030 -0.89250 1.02240
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 C1 1.836 1_555 1_555
Si2 C3 1.852 1_555 1_555
Si3 C15 1.847 1_555 1_555
Si4 C12 1.830 1_555 1_555
O1 Li1 1.951 1_555 1_555
O2 Li1 1.947 1_555 1_555
O3 Li1 1.932 1_555 1_555
O4 Li1 1.953 1_555 1_555
Li2 C1 2.300 1_555 1_555
C1 C2 1.418 1_555 1_555
C2 Li2 2.306 1_555 1_555
H1 C2 0.929 1_555 1_555
C3 Li2 2.348 1_555 1_555
C4 Li2 2.331 1_555 1_555
H2 C4 0.931 1_555 1_555
C5 Li2 2.302 1_555 1_555
H3 C5 0.929 1_555 1_555
C6 Si1 1.869 1_555 1_555
H4 C6 0.960 1_555 1_555
H5 C6 0.959 1_555 1_555
H6 C6 0.960 1_555 1_555
C7 Si1 1.872 1_555 1_555
H7 C7 0.961 1_555 1_555
H8 C7 0.960 1_555 1_555
H9 C7 0.960 1_555 1_555
C8 Si1 1.875 1_555 1_555
H10 C8 0.960 1_555 1_555
H11 C8 0.960 1_555 1_555
H12 C8 0.960 1_555 1_555
C9 Si2 1.857 1_555 1_555
H13 C9 0.960 1_555 1_555
H14 C9 0.960 1_555 1_555
H15 C9 0.959 1_555 1_555
C10 Si2 1.879 1_555 1_555
H16 C10 0.960 1_555 1_555
H17 C10 0.960 1_555 1_555
H18 C10 0.960 1_555 1_555
C11 Si2 1.870 1_555 1_555
H19 C11 0.961 1_555 1_555
H20 C11 0.960 1_555 1_555
H21 C11 0.959 1_555 1_555
C12 Li2 2.301 1_555 1_555
C13 Li2 2.302 1_555 1_555
H22 C13 0.930 1_555 1_555
C14 Li2 2.340 1_555 1_555
H23 C14 0.930 1_555 1_555
C15 Li2 2.375 1_555 1_555
C16 Li2 2.317 1_555 1_555
H24 C16 0.930 1_555 1_555
C17 Si4 1.869 1_555 1_555
H25 C17 0.961 1_555 1_555
H26 C17 0.961 1_555 1_555
H27 C17 0.960 1_555 1_555
C18 Si4 1.869 1_555 1_555
H28 C18 0.960 1_555 1_555
H29 C18 0.960 1_555 1_555
H30 C18 0.959 1_555 1_555
C19 Si4 1.870 1_555 1_555
H31 C19 0.959 1_555 1_555
H32 C19 0.960 1_555 1_555
H33 C19 0.959 1_555 1_555
C20 Si3 1.806 1_555 1_555
H34 C20 0.964 1_555 1_555
H35 C20 0.952 1_555 1_555
H36 C20 0.964 1_555 1_555
C22 Si3 2.000 1_555 1_555
H40 C22 0.965 1_555 1_555
H41 C22 0.956 1_555 1_555
H42 C22 0.958 1_555 1_555
C24 Si3 1.860 1_555 1_555
H46 C24 0.960 1_555 1_555
H47 C24 0.959 1_555 1_555
H48 C24 0.960 1_555 1_555
C25 O2 1.438 1_555 1_555
H49 C25 0.971 1_555 1_555
H50 C25 0.972 1_555 1_555
C26 C25 1.431 1_555 1_555
H51 C26 0.969 1_555 1_555
H52 C26 0.971 1_555 1_555
C27 C26 1.476 1_555 1_555
H53 C27 0.972 1_555 1_555
H54 C27 0.970 1_555 1_555
C28 O2 1.426 1_555 1_555
H55 C28 0.970 1_555 1_555
H56 C28 0.970 1_555 1_555
C29 O3 1.439 1_555 1_555
H57 C29 0.970 1_555 1_555
H58 C29 0.970 1_555 1_555
C30 C29 1.504 1_555 1_555
H59 C30 0.970 1_555 1_555
H60 C30 0.971 1_555 1_555
C31 C30 1.499 1_555 1_555
H61 C31 0.969 1_555 1_555
H62 C31 0.971 1_555 1_555
C32 O3 1.448 1_555 1_555
H63 C32 0.970 1_555 1_555
H64 C32 0.970 1_555 1_555
C33 O1 1.410 1_555 1_555
H65 C33 0.969 1_555 1_555
H66 C33 0.971 1_555 1_555
C34 C33 1.499 1_555 1_555
H67 C34 0.970 1_555 1_555
H68 C34 0.971 1_555 1_555
C35 C34 1.429 1_555 1_555
H69 C35 0.970 1_555 1_555
H70 C35 0.970 1_555 1_555
C36 O1 1.462 1_555 1_555
H71 C36 0.970 1_555 1_555
H72 C36 0.971 1_555 1_555
C37 O4 1.411 1_555 1_555
H73 C37 0.970 1_555 1_555
H74 C37 0.969 1_555 1_555
C38 C37 1.523 1_555 1_555
H75 C38 0.970 1_555 1_555
H76 C38 0.971 1_555 1_555
C39 C38 1.385 1_555 1_555
H77 C39 0.970 1_555 1_555
H78 C39 0.969 1_555 1_555
C40 O4 1.421 1_555 1_555
H79 C40 0.971 1_555 1_555
H80 C40 0.970 1_555 1_555
C1 C5 1.426 1_555 1_555
C2 C3 1.405 1_555 1_555
C3 C4 1.418 1_555 1_555
C4 C5 1.391 1_555 1_555
C12 C13 1.419 1_555 1_555
C12 C16 1.422 1_555 1_555
C13 C14 1.401 1_555 1_555
C14 C15 1.410 1_555 1_555
C15 C16 1.402 1_555 1_555
C27 C28 1.469 1_555 1_555
C31 C32 1.505 1_555 1_555
C35 C36 1.441 1_555 1_555
C39 C40 1.433 1_555 1_555
#END

data_CSD_CIF_EWICET
_audit_creation_date 2012-02-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EWICET
_database_code_depnum_ccdc_archive 'CCDC 813710'
_chemical_formula_sum 'C78 H96 Li8 O9.5'
_chemical_formula_moiety
;
C60 H60 Li7 O5 1-,C16 H32 Li1 O4 1+,0.5(C4 H8 O1)
;
_journal_coden_Cambridge 38
_journal_volume 333
_journal_year 2011
_journal_page_first 1008
_journal_name_full 'Science '
loop_
_publ_author_name
"A.V.Zabula"
"A.S.Filatov"
"S.N.Spisak"
"A.Yu.Rogachev"
"M.A.Petrukhina"
_chemical_name_systematic
;
tetrakis(Tetrahydrofuran)-lithium 
(μ₆-η^6^,η^6^,η^6^,η^6^,η^6^,η^6^-corannulene)-(μ₆-η^6^,η^6^,η^
6^,η^6^,η^6^,η^3^-corannulene)-pentakis(tetrahydrofuran)-hepta-lithium 
tetrahydrofuran solvate
;
_cell_volume   6655.623
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.239
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
_refine_special_details
;
C102 and C1X disordered over two sites with occupancies 0.76:0.24; C118 and 
C2X disordered over two sites with occupancies 0.62:0.38; C131 and C3X 
disordered over two sites with occupancies 0.75:0.25.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0468
_refine_ls_wR_factor_gt 0.0468
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 17.050(2)
_cell_length_b 17.646(2)
_cell_length_c 22.486(3)
_cell_angle_alpha 88.720(2)
_cell_angle_beta 79.877(2)
_cell_angle_gamma 88.189(2)
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.71
H 0.23
Li 1.68
O 0.62
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.60058(19) 0.59136(17) 0.26103(14)
Li2 Li 0.7157(2) 0.55440(18) 0.35018(14)
Li3 Li 0.8608(2) 0.46364(18) 0.28576(15)
Li4 Li 0.83864(19) 0.44290(17) 0.15409(14)
Li5 Li 0.67714(18) 0.52019(17) 0.13945(14)
Li6 Li 0.5049(2) 0.4013(2) 0.32256(16)
Li7 Li 0.95716(18) 0.64667(17) 0.08763(13)
Li8 Li 0.34238(18) 0.85651(17) 0.22485(13)
Li9 Li 0.36826(18) 1.01965(17) 0.18002(13)
Li10 Li 0.22995(18) 1.12124(17) 0.24044(13)
Li11 Li 0.11627(18) 1.01702(17) 0.32454(13)
Li12 Li 0.18534(18) 0.85478(17) 0.31497(13)
Li13 Li 0.00925(19) 0.99249(18) 0.18798(14)
Li14 Li 0.47400(18) 0.86835(17) 0.36827(13)
Li15 Li 0.04945(19) 0.74788(18) 0.53591(14)
Li16 Li 0.55413(18) 0.74997(17) 0.99834(13)
O1 O 0.41476(9) 0.37894(8) 0.38544(6)
O2 O 0.54359(9) 0.30032(8) 0.30370(6)
O3 O 0.92174(7) 0.72794(7) 0.14193(5)
O4 O 0.94112(8) 0.69120(7) 0.00742(5)
O5 O 1.07482(7) 0.65344(8) 0.07607(6)
O6 O -0.08892(8) 1.03862(8) 0.17089(6)
O7 O 0.04418(7) 0.94560(7) 0.11136(5)
O8 O 0.44582(7) 0.96156(7) 0.41413(6)
O9 O 0.58999(7) 0.88241(7) 0.34815(5)
O10 O 0.47242(7) 0.78430(7) 0.43120(6)
O11 O -0.03549(7) 0.78665(7) 0.49534(5)
O12 O 0.10804(9) 0.67789(8) 0.47791(6)
O13 O -0.00307(8) 0.69820(7) 0.60820(6)
O14 O 0.11048(7) 0.82337(7) 0.56481(6)
O15 O 0.46835(7) 0.80414(7) 0.96948(6)
O16 O 0.50609(7) 0.66756(7) 1.04873(5)
O17 O 0.62104(8) 0.70639(8) 0.92808(5)
O18 O 0.61395(7) 0.81568(7) 1.03858(5)
O19 O 0.2881(1) 0.57654(9) 0.34269(7)
C1 C 0.62719(10) 0.70106(9) 0.20952(8)
H1 H 0.58230 0.72940 0.19490
C2 C 0.63781(10) 0.71164(10) 0.27157(8)
H2 H 0.59950 0.74660 0.29740
C3 C 0.70067(10) 0.67567(9) 0.29754(8)
C4 C 0.73480(11) 0.68094(10) 0.35150(8)
H3 H 0.70430 0.71050 0.38590
C5 C 0.80900(11) 0.64348(10) 0.35972(8)
H4 H 0.82600 0.64770 0.39980
C6 C 0.85816(11) 0.59813(10) 0.31445(8)
C7 C 0.93622(11) 0.5636(1) 0.30403(8)
H5 H 0.96560 0.55890 0.33870
C8 C 0.97295(11) 0.5300(1) 0.24672(8)
H6 H 1.02610 0.50350 0.24440
C9 C 0.93506(10) 0.52950(9) 0.19446(8)
C10 C 0.95542(10) 0.51166(10) 0.13171(8)
H7 H 1.00590 0.48800 0.11780
C11 C 0.90211(10) 0.52798(10) 0.08726(8)
H8 H 0.92020 0.51420 0.04640
C12 C 0.82424(10) 0.56373(9) 0.10286(7)
C13 C 0.76214(10) 0.59414(10) 0.07319(8)
H9 H 0.76650 0.58530 0.02890
C14 C 0.6932(1) 0.63843(9) 0.10381(8)
H10 H 0.65430 0.66010 0.07910
C15 C 0.67991(10) 0.65398(9) 0.16711(8)
C16 C 0.73837(10) 0.61596(9) 0.19605(7)
C17 C 0.74759(10) 0.62510(9) 0.25587(8)
C18 C 0.81967(10) 0.59035(9) 0.26347(8)
C19 C 0.85521(10) 0.55933(9) 0.20827(8)
C20 C 0.80499(10) 0.57522(9) 0.16654(7)
C21 C 0.49505(11) 0.51387(10) 0.26129(8)
H11 H 0.44580 0.53130 0.25100
C22 C 0.50850(11) 0.52629(10) 0.32355(8)
H12 H 0.46880 0.55390 0.35020
C23 C 0.57827(11) 0.49887(10) 0.34598(8)
C24 C 0.60776(12) 0.49116(10) 0.40201(8)
H13 H 0.57600 0.51570 0.43850
C25 C 0.68251(12) 0.45179(11) 0.40853(8)
H14 H 0.69780 0.44920 0.44950
C26 C 0.73508(11) 0.41653(10) 0.35932(8)
C27 C 0.80686(12) 0.36963(11) 0.34924(9)
H15 H 0.83260 0.35600 0.38480
C28 C 0.84006(11) 0.33582(11) 0.29168(10)
H16 H 0.88750 0.30060 0.28990
C29 C 0.80637(11) 0.34711(10) 0.23807(9)
C30 C 0.81817(12) 0.31925(10) 0.17765(9)
H17 H 0.86330 0.28210 0.16510
C31 C 0.76546(12) 0.33773(10) 0.13511(9)
H18 H 0.77810 0.31480 0.09410
C32 C 0.69420(11) 0.38496(10) 0.14908(8)
C33 C 0.62687(11) 0.40808(10) 0.12247(8)
H19 H 0.62660 0.39390 0.07970
C34 C 0.55917(11) 0.45292(10) 0.15400(8)
H20 H 0.51660 0.47000 0.13080
C35 C 0.55205(10) 0.47701(10) 0.21538(8)
C36 C 0.62249(10) 0.45634(9) 0.23863(8)
C37 C 0.63405(10) 0.46492(9) 0.29815(8)
C38 C 0.70590(11) 0.42841(10) 0.30425(8)
C39 C 0.73887(10) 0.39762(10) 0.24873(8)
C40 C 0.68754(10) 0.41450(9) 0.20820(8)
C41 C 0.38667(14) 0.42100(12) 0.43989(9)
H21 H 0.36330 0.47080 0.43000
H22 H 0.43110 0.42960 0.46180
C42 C 0.32447(15) 0.37315(13) 0.47764(10)
H23 H 0.27020 0.39100 0.47310
H24 H 0.32910 0.37440 0.52090
C43 C 0.34233(15) 0.29362(13) 0.45284(10)
H25 H 0.38460 0.26710 0.47110
H26 H 0.29400 0.26270 0.45940
C44 C 0.37016(14) 0.31101(12) 0.38666(10)
H27 H 0.40420 0.26890 0.36710
H28 H 0.32420 0.31940 0.36560
C45 C 0.59832(19) 0.25828(14) 0.33446(11)
H29 H 0.57210 0.24240 0.37550
H30 H 0.64490 0.28890 0.33790
C46 C 0.62358(19) 0.18902(15) 0.29464(14)
H31 H 0.67810 0.17060 0.29810
H32 H 0.58610 0.14720 0.30540
C47 C 0.62039(13) 0.21997(13) 0.23350(11)
H33 H 0.61400 0.17920 0.20530
H34 H 0.66900 0.24810 0.21710
C48 C 0.54906(12) 0.27141(11) 0.24396(9)
H35 H 0.55470 0.31350 0.21380
H36 H 0.50060 0.24340 0.24070
C49 C 0.94286(11) 0.73729(10) 0.20113(8)
H37 H 1.00030 0.74750 0.19740
H38 H 0.93100 0.69110 0.22650
C50 C 0.89246(11) 0.80423(12) 0.22840(9)
H39 H 0.87890 0.79870 0.27290
H40 H 0.92040 0.85240 0.21810
C51 C 0.81869(11) 0.80147(11) 0.19968(8)
H41 H 0.77950 0.76630 0.22220
H42 H 0.79310 0.85240 0.19790
C52 C 0.85094(10) 0.77294(10) 0.13719(8)
H43 H 0.81110 0.74170 0.12270
H44 H 0.86400 0.81600 0.10850
C53 C 1.12017(11) 0.63108(12) 0.12234(9)
H45 H 1.08600 0.60620 0.15690
H46 H 1.14480 0.67550 0.13700
C54 C 1.18322(12) 0.57607(13) 0.09101(10)
H47 H 1.16160 0.52500 0.08860
H48 H 1.22990 0.57220 0.11170
C55 C 1.20453(13) 0.61334(15) 0.02838(10)
H49 H 1.24480 0.65260 0.02800
H50 H 1.22510 0.57530 -0.00260
C56 C 1.12607(12) 0.64806(12) 0.01793(9)
H51 H 1.13410 0.69900 -0.00110
H52 H 1.10190 0.61590 -0.00910
C57 C 0.93682(13) 0.64583(11) -0.04424(8)
H53 H 0.88390 0.62280 -0.03990
H54 H 0.97810 0.60460 -0.04810
C58 C 0.95043(13) 0.69787(11) -0.09921(8)
H55 H 0.89990 0.70950 -0.11390
H56 H 0.98920 0.67470 -0.13230
C59 C 0.98334(12) 0.76917(11) -0.07665(8)
H57 H 1.04210 0.76550 -0.08070
H58 H 0.96820 0.81510 -0.09860
C60 C 0.94349(12) 0.76936(11) -0.01134(8)
H59 H 0.97450 0.79860 0.01310
H60 H 0.88900 0.79200 -0.00710
C61 C 0.40153(10) 0.8158(1) 0.30232(8)
H61 H 0.41630 0.76380 0.30590
C62 C 0.45645(10) 0.86557(10) 0.26157(8)
H62 H 0.50480 0.84360 0.24060
C63 C 0.44077(10) 0.94517(10) 0.25203(7)
C64 C 0.48024(10) 1.00978(10) 0.22182(7)
H63 H 0.53250 1.00100 0.19440
C65 C 0.44756(10) 1.08759(10) 0.22813(7)
H64 H 0.47890 1.12900 0.20500
C66 C 0.37157(10) 1.10707(9) 0.26349(7)
C67 C 0.32548(10) 1.17455(10) 0.28420(7)
H65 H 0.34600 1.22480 0.26830
C68 C 0.25129(10) 1.17329(10) 0.32723(7)
H66 H 0.22380 1.22290 0.33940
C69 C 0.21473(10) 1.10520(9) 0.35304(7)
C70 C 0.15027(10) 1.08333(10) 0.40001(7)
H67 H 0.11230 1.12390 0.41890
C71 C 0.13659(10) 1.00569(10) 0.42108(7)
H68 H 0.08950 0.99600 0.45340
C72 C 0.18725(10) 0.94167(10) 0.39849(7)
C73 C 0.19793(10) 0.86295(10) 0.41277(7)
H69 H 0.15670 0.83880 0.44400
C74 C 0.26424(10) 0.81516(10) 0.38269(8)
H70 H 0.26530 0.76010 0.39400
C75 C 0.32694(10) 0.84262(10) 0.33664(7)
C76 C 0.3119(1) 0.92043(9) 0.32215(7)
C77 C 0.36354(10) 0.96689(9) 0.28380(7)
C78 C 0.33124(10) 1.04084(9) 0.28768(7)
C79 C 0.25887(10) 1.03959(9) 0.32792(7)
C80 C 0.2471(1) 0.96530(9) 0.34950(7)
C81 C 0.27384(10) 0.78767(10) 0.16700(8)
H71 H 0.28420 0.73160 0.16530
C82 C 0.32809(10) 0.83575(10) 0.12705(8)
H72 H 0.37360 0.81100 0.09940
C83 C 0.31891(10) 0.91702(10) 0.12423(7)
C84 C 0.35373(10) 0.97964(10) 0.08787(7)
H73 H 0.40300 0.96930 0.05750
C85 C 0.32215(10) 1.05709(10) 0.09327(8)
H74 H 0.35160 1.09720 0.06700
C86 C 0.2504(1) 1.07946(10) 0.13416(7)
C87 C 0.19921(10) 1.14515(10) 0.14737(8)
H75 H 0.21630 1.19410 0.12660
C88 C 0.12488(11) 1.14523(10) 0.19148(8)
H76 H 0.09430 1.19440 0.19930
C89 C 0.09462(10) 1.07935(9) 0.22541(7)
C90 C 0.02532(10) 1.05661(10) 0.26772(7)
H77 H -0.01270 1.09470 0.28360
C91 C 0.01019(10) 0.9766(1) 0.28794(7)
H78 H -0.03890 0.96590 0.31350
C92 C 0.06602(10) 0.9144(1) 0.27081(7)
C93 C 0.07102(10) 0.83332(10) 0.27785(7)
H79 H 0.02650 0.80780 0.30510
C94 C 0.13663(10) 0.7859(1) 0.24693(7)
H80 H 0.13400 0.72970 0.25340
C95 C 0.20496(10) 0.81558(10) 0.20809(7)
C96 C 0.20125(10) 0.89643(9) 0.20632(7)
C97 C 0.25292(10) 0.94284(10) 0.16776(7)
C98 C 0.22063(10) 1.01664(10) 0.17100(7)
C99 C 0.14888(10) 1.01585(9) 0.21210(7)
C100 C 0.13691(10) 0.94158(9) 0.23396(7)
C101 C -0.12841(14) 1.10648(13) 0.19479(12)
H81 H -0.09010 1.14760 0.19430
H82 H -0.15640 1.09810 0.23670
C102 C -0.18830(16) 1.12606(15) 0.15213(12)
H83 H -0.23330 1.15860 0.17180
H84 H -0.16230 1.15070 0.11410
C103 C -0.21447(12) 1.04567(12) 0.14191(10)
H85 H -0.24990 1.02520 0.17790
H86 H -0.24110 1.04360 0.10630
C104 C -0.13554(15) 1.00591(15) 0.13141(12)
H87 H -0.14150 0.95100 0.14040
H88 H -0.10940 1.01250 0.08880
C105 C 0.08982(13) 0.99492(12) 0.06657(9)
H89 H 0.10680 1.03990 0.08600
H90 H 0.05740 1.01230 0.03610
C106 C 0.16078(12) 0.94880(13) 0.03753(9)
H91 H 0.20600 0.95350 0.05930
H92 H 0.17780 0.96430 -0.00530
C107 C 0.13024(13) 0.86856(13) 0.04272(10)
H93 H 0.10160 0.85780 0.00930
H94 H 0.17450 0.83080 0.04250
C108 C 0.07431(11) 0.86796(11) 0.10287(8)
H95 H 0.03010 0.83310 0.10220
H96 H 0.10310 0.85170 0.13580
C109 C 0.37231(11) 0.97941(12) 0.45552(9)
H97 H 0.37820 0.96660 0.49760
H98 H 0.32780 0.95050 0.44540
C110 C 0.35673(12) 1.06362(12) 0.44825(9)
H99 H 0.32930 1.08590 0.48660
H100 H 0.32430 1.07430 0.41650
C111 C 0.44050(13) 1.09366(12) 0.42996(9)
H101 H 0.43990 1.14290 0.40810
H102 H 0.46670 1.09930 0.46550
C112 C 0.48095(12) 1.03163(10) 0.38892(9)
H103 H 0.47120 1.04020 0.34710
H104 H 0.53920 1.03010 0.38840
C113 C 0.63550(11) 0.88092(11) 0.39637(8)
H105 H 0.63300 0.83060 0.41680
H106 H 0.61480 0.91990 0.42650
C114 C 0.72008(11) 0.89731(12) 0.36674(9)
H107 H 0.74970 0.85030 0.35200
H108 H 0.74910 0.92250 0.39490
C115 C 0.70754(11) 0.95018(11) 0.31455(9)
H109 H 0.69490 1.00280 0.32830
H110 H 0.75490 0.94990 0.28200
C116 C 0.63672(10) 0.91509(11) 0.29413(8)
H111 H 0.60490 0.95420 0.27590
H112 H 0.65480 0.87540 0.26390
C117 C 0.49544(12) 0.70591(12) 0.4173(1)
H113 H 0.54610 0.69220 0.43110
H114 H 0.50260 0.69790 0.37320
C118 C 0.4278(2) 0.65745(18) 0.45072(15)
H115 H 0.38670 0.64960 0.42550
H116 H 0.44820 0.60760 0.46330
C119 C 0.3968(2) 0.70441(14) 0.50288(13)
H117 H 0.42530 0.69160 0.53670
H118 H 0.33930 0.69570 0.51660
C120 C 0.40938(12) 0.78550(11) 0.48344(8)
H119 H 0.36000 0.80880 0.47290
H120 H 0.42510 0.81490 0.51620
C121 C -0.02572(13) 0.62013(11) 0.61387(10)
H121 H 0.01870 0.58720 0.62350
H122 H -0.04070 0.60280 0.57590
C122 C -0.09577(13) 0.61807(12) 0.66458(10)
H123 H -0.10060 0.56740 0.68440
H124 H -0.14600 0.63190 0.65020
C123 C -0.07494(13) 0.67757(12) 0.70697(10)
H125 H -0.12330 0.69780 0.73350
H126 H -0.03720 0.65650 0.73230
C124 C -0.03667(11) 0.73796(11) 0.66340(9)
H127 H -0.07690 0.77680 0.65540
H128 H 0.00570 0.76310 0.68000
C125 C -0.11447(11) 0.75516(11) 0.50360(8)
H129 H -0.14100 0.75840 0.54640
H130 H -0.11130 0.70140 0.49150
C126 C -0.15958(10) 0.80300(11) 0.46329(8)
H131 H -0.18440 0.84890 0.48420
H132 H -0.20130 0.77370 0.44930
C127 C -0.09354(11) 0.82331(11) 0.41122(8)
H133 H -0.07960 0.78050 0.38330
H134 H -0.10860 0.86850 0.38830
C128 C -0.02616(11) 0.83962(12) 0.44400(9)
H135 H 0.02600 0.83110 0.41740
H136 H -0.03000 0.89270 0.45790
C129 C 0.08288(11) 0.90167(11) 0.57207(9)
H137 H 0.04210 0.90720 0.60900
H138 H 0.05930 0.91950 0.53680
C130 C 0.15537(14) 0.94667(13) 0.57694(13)
H139 H 0.18060 0.96680 0.53690
H140 H 0.14110 0.98950 0.60490
C131 C 0.20938(17) 0.89033(16) 0.60108(14)
H141 H 0.19620 0.88620 0.64570
H142 H 0.26590 0.90420 0.58920
C132 C 0.19313(11) 0.81713(11) 0.57190(9)
H143 H 0.22830 0.81130 0.53220
H144 H 0.20210 0.77290 0.59800
C133 C 0.17557(16) 0.62979(15) 0.48259(11)
H145 H 0.19100 0.63390 0.52280
H146 H 0.22160 0.64300 0.45110
C134 C 0.14830(19) 0.55108(15) 0.47348(12)
H147 H 0.12310 0.52760 0.51230
H148 H 0.19330 0.51800 0.45440
C135 C 0.08716(16) 0.56564(15) 0.43098(14)
H149 H 0.10620 0.54300 0.39090
H150 H 0.03490 0.54440 0.44850
C136 C 0.08138(15) 0.65150(14) 0.42604(11)
H151 H 0.11560 0.67000 0.38870
H152 H 0.02570 0.66890 0.42560
C137 C 0.47576(11) 0.66013(11) 1.11258(8)
H153 H 0.46050 0.71040 1.13050
H154 H 0.51600 0.63530 1.13390
C138 C 0.40342(13) 0.61127(13) 1.1163(1)
H155 H 0.35420 0.64320 1.11850
H156 H 0.39800 0.57730 1.15230
C139 C 0.41865(11) 0.56562(11) 1.05865(9)
H157 H 0.42240 0.51060 1.06790
H158 H 0.37570 0.57510 1.03480
C140 C 0.49768(11) 0.59394(10) 1.02482(9)
H159 H 0.54210 0.55930 1.03170
H160 H 0.49720 0.59760 0.98090
C141 C 0.39524(11) 0.77137(11) 0.95992(10)
H161 H 0.37510 0.73540 0.99310
H162 H 0.40330 0.74430 0.92110
C142 C 0.33879(12) 0.83788(12) 0.95894(10)
H163 H 0.31450 0.85290 1.00040
H164 H 0.29590 0.82640 0.93630
C143 C 0.39106(11) 0.89906(11) 0.92734(9)
H165 H 0.37180 0.94980 0.94240
H166 H 0.39270 0.89830 0.88310
C144 C 0.47275(11) 0.87935(10) 0.94296(8)
H167 H 0.51410 0.88060 0.90610
H168 H 0.48630 0.91610 0.97190
C145 C 0.68873(11) 0.65552(11) 0.92879(9)
H169 H 0.67300 0.61030 0.95450
H170 H 0.73130 0.68120 0.94480
C146 C 0.71728(16) 0.63298(16) 0.86463(11)
H171 H 0.76600 0.66040 0.84710
H172 H 0.72950 0.57780 0.86240
C147 C 0.65245(17) 0.65323(15) 0.83216(10)
H173 H 0.61740 0.60970 0.83140
H174 H 0.67360 0.66930 0.79010
C148 C 0.60813(14) 0.71718(13) 0.86661(9)
H175 H 0.62880 0.76650 0.84990
H176 H 0.55060 0.71590 0.86480
C149 C 0.58023(11) 0.86427(11) 1.08855(8)
H177 H 0.54190 0.83630 1.11870
H178 H 0.55230 0.90910 1.07390
C150 C 0.65033(11) 0.88808(11) 1.11590(8)
H179 H 0.66260 0.85080 1.14680
H180 H 0.64050 0.93870 1.13430
C151 C 0.71694(11) 0.88959(10) 1.06082(8)
H181 H 0.71310 0.93590 1.03570
H182 H 0.77020 0.88610 1.07270
C152 C 0.70029(10) 0.81952(10) 1.02851(8)
H183 H 0.72220 0.82370 0.98480
H184 H 0.72420 0.77380 1.04540
C153 C 0.28157(13) 0.50117(12) 0.32147(10)
H185 H 0.24000 0.47360 0.34920
H186 H 0.33290 0.47260 0.31940
C154 C 0.25950(13) 0.50907(12) 0.25921(9)
H187 H 0.21890 0.47220 0.25390
H188 H 0.30690 0.50170 0.22720
C155 C 0.22635(13) 0.58974(12) 0.25829(10)
H189 H 0.23280 0.61090 0.21660
H190 H 0.16940 0.59290 0.27720
C156 C 0.27755(14) 0.62911(12) 0.29515(10)
H191 H 0.32960 0.64140 0.27020
H192 H 0.25100 0.67660 0.31190
C157? C -0.2146(5) 1.1030(5) 0.1837(4)
C158? C 0.4582(3) 0.6644(3) 0.4744(3)
C159? C 0.2188(5) 0.8981(5) 0.5641(4)
H193? H -0.25120 1.09110 0.22180
H194? H -0.23190 1.15220 0.16740
H195? H 0.44040 0.61430 0.46410
H196? H 0.49820 0.65610 0.50110
H197? H 0.25720 0.90760 0.59130
H198? H 0.24600 0.90700 0.52200
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 C1 2.251 1_555 1_555
Li2 C3 2.450 1_555 1_555
Li3 C6 2.470 1_555 1_555
Li4 C9 2.570 1_555 1_555
Li5 C12 2.632 1_555 1_555
Li6 O1 1.941 1_555 1_555
Li7 O3 1.917 1_555 1_555
Li8 C61 2.255 1_555 1_555
Li9 C63 2.527 1_555 1_555
Li10 C66 2.561 1_555 1_555
Li11 C69 2.498 1_555 1_555
Li12 C72 2.456 1_555 1_555
Li13 O6 1.933 1_555 1_555
Li14 O8 1.962 1_555 1_555
Li15 O11 1.942 1_555 1_555
Li16 O15 1.921 1_555 1_555
O1 C41 1.446 1_555 1_555
O2 Li6 1.911 1_555 1_555
O3 C49 1.453 1_555 1_555
O4 Li7 2.010 1_555 1_555
O5 Li7 1.984 1_555 1_555
O6 C101 1.424 1_555 1_555
O7 Li13 1.918 1_555 1_555
O8 C109 1.454 1_555 1_555
O9 Li14 1.972 1_555 1_555
O10 Li14 2.024 1_555 1_555
O11 C125 1.453 1_555 1_555
O12 Li15 1.939 1_555 1_555
O13 Li15 1.920 1_555 1_555
O14 Li15 1.909 1_555 1_555
O15 C141 1.442 1_555 1_555
O16 Li16 1.935 1_555 1_555
O17 Li16 1.938 1_555 1_555
O18 Li16 1.910 1_555 1_555
O19 C153 1.437 1_555 1_555
C1 H1 1.000 1_555 1_555
C2 Li1 2.264 1_555 1_555
H2 C2 1.001 1_555 1_555
C3 Li1 2.551 1_555 1_555
C4 Li2 2.268 1_555 1_555
H3 C4 1.000 1_555 1_555
C5 Li2 2.311 1_555 1_555
H4 C5 0.999 1_555 1_555
C6 Li2 2.558 1_555 1_555
C7 Li3 2.301 1_555 1_555
H5 C7 0.999 1_555 1_555
C8 Li3 2.303 1_555 1_555
H6 C8 1.000 1_555 1_555
C9 Li3 2.498 1_555 1_555
C10 Li4 2.337 1_555 1_555
H7 C10 0.949 1_555 1_555
C11 Li4 2.261 1_555 1_555
H8 C11 0.951 1_555 1_555
C12 Li4 2.427 1_555 1_555
C13 Li5 2.301 1_555 1_555
H9 C13 1.001 1_555 1_555
C14 Li5 2.226 1_555 1_555
H10 C14 0.999 1_555 1_555
C15 Li1 2.549 1_555 1_555
C16 Li1 2.583 1_555 1_555
C17 Li1 2.577 1_555 1_555
C18 Li2 2.479 1_555 1_555
C19 Li3 2.411 1_555 1_555
C20 Li4 2.397 1_555 1_555
C21 Li1 2.293 1_555 1_555
H11 C21 0.950 1_555 1_555
C22 Li1 2.242 1_555 1_555
H12 C22 0.951 1_555 1_555
C23 Li1 2.470 1_555 1_555
C24 Li2 2.304 1_555 1_555
H13 C24 0.999 1_555 1_555
C25 Li2 2.240 1_555 1_555
H14 C25 1.000 1_555 1_555
C26 Li2 2.454 1_555 1_555
C27 Li3 2.273 1_555 1_555
H15 C27 0.999 1_555 1_555
C28 Li3 2.291 1_555 1_555
H16 C28 1.000 1_555 1_555
C29 Li3 2.609 1_555 1_555
C30 Li4 2.257 1_555 1_555
H17 C30 1.001 1_555 1_555
C31 Li4 2.356 1_555 1_555
H18 C31 1.001 1_555 1_555
C32 Li4 2.717 1_555 1_555
C33 Li5 2.247 1_555 1_555
H19 C33 1.000 1_555 1_555
C34 Li5 2.338 1_555 1_555
H20 C34 1.001 1_555 1_555
C35 Li1 2.511 1_555 1_555
C36 Li1 2.450 1_555 1_555
C37 Li1 2.450 1_555 1_555
C38 Li2 2.495 1_555 1_555
C39 Li3 2.679 1_555 1_555
C40 Li4 2.706 1_555 1_555
C41 H21 0.990 1_555 1_555
H22 C41 0.991 1_555 1_555
C42 C41 1.505 1_555 1_555
H23 C42 0.990 1_555 1_555
H24 C42 0.990 1_555 1_555
C43 C42 1.524 1_555 1_555
H25 C43 0.991 1_555 1_555
H26 C43 0.990 1_555 1_555
C44 O1 1.437 1_555 1_555
H27 C44 0.990 1_555 1_555
H28 C44 0.990 1_555 1_555
C45 O2 1.435 1_555 1_555
H29 C45 0.991 1_555 1_555
H30 C45 0.990 1_555 1_555
C46 C45 1.537 1_555 1_555
H31 C46 0.990 1_555 1_555
H32 C46 0.989 1_555 1_555
C47 C46 1.477 1_555 1_555
H33 C47 0.991 1_555 1_555
H34 C47 0.990 1_555 1_555
C48 O2 1.434 1_555 1_555
H35 C48 0.990 1_555 1_555
H36 C48 0.990 1_555 1_555
C49 H37 0.990 1_555 1_555
H38 C49 0.990 1_555 1_555
C50 C49 1.514 1_555 1_555
H39 C50 0.990 1_555 1_555
H40 C50 0.991 1_555 1_555
C51 C50 1.514 1_555 1_555
H41 C51 0.991 1_555 1_555
H42 C51 0.990 1_555 1_555
C52 O3 1.442 1_555 1_555
H43 C52 0.990 1_555 1_555
H44 C52 0.991 1_555 1_555
C53 O5 1.443 1_555 1_555
H45 C53 0.989 1_555 1_555
H46 C53 0.990 1_555 1_555
C54 C53 1.514 1_555 1_555
H47 C54 0.991 1_555 1_555
H48 C54 0.990 1_555 1_555
C55 C54 1.530 1_555 1_555
H49 C55 0.990 1_555 1_555
H50 C55 0.989 1_555 1_555
C56 O5 1.442 1_555 1_555
H51 C56 0.990 1_555 1_555
H52 C56 0.990 1_555 1_555
C57 O4 1.439 1_555 1_555
H53 C57 0.990 1_555 1_555
H54 C57 0.991 1_555 1_555
C58 C57 1.512 1_555 1_555
H55 C58 0.990 1_555 1_555
H56 C58 0.991 1_555 1_555
C59 C58 1.526 1_555 1_555
H57 C59 0.990 1_555 1_555
H58 C59 0.990 1_555 1_555
C60 O4 1.433 1_555 1_555
H59 C60 0.990 1_555 1_555
H60 C60 0.989 1_555 1_555
C61 Li14 2.316 1_555 1_555
H61 C61 0.949 1_555 1_555
C62 Li8 2.254 1_555 1_555
H62 C62 0.951 1_555 1_555
C63 Li8 2.491 1_555 1_555
C64 Li9 2.272 1_555 1_555
H63 C64 1.000 1_555 1_555
C65 Li9 2.261 1_555 1_555
H64 C65 1.000 1_555 1_555
C66 Li9 2.465 1_555 1_555
C67 Li10 2.282 1_555 1_555
H65 C67 0.999 1_555 1_555
C68 Li10 2.266 1_555 1_555
H66 C68 1.000 1_555 1_555
C69 Li10 2.510 1_555 1_555
C70 Li11 2.250 1_555 1_555
H67 C70 1.000 1_555 1_555
C71 Li11 2.261 1_555 1_555
H68 C71 1.000 1_555 1_555
C72 Li11 2.550 1_555 1_555
C73 Li12 2.255 1_555 1_555
H69 C73 1.000 1_555 1_555
C74 Li12 2.287 1_555 1_555
H70 C74 0.999 1_555 1_555
C75 Li8 2.488 1_555 1_555
C76 Li8 2.450 1_555 1_555
C77 Li8 2.451 1_555 1_555
C78 Li9 2.426 1_555 1_555
C79 Li10 2.521 1_555 1_555
C80 Li11 2.532 1_555 1_555
C81 Li8 2.286 1_555 1_555
H71 C81 1.000 1_555 1_555
C82 Li8 2.293 1_555 1_555
H72 C82 1.000 1_555 1_555
C83 Li8 2.570 1_555 1_555
C84 Li9 2.261 1_555 1_555
H73 C84 1.000 1_555 1_555
C85 Li9 2.304 1_555 1_555
H74 C85 1.001 1_555 1_555
C86 Li9 2.600 1_555 1_555
C87 Li10 2.273 1_555 1_555
H75 C87 1.000 1_555 1_555
C88 Li10 2.286 1_555 1_555
H76 C88 1.001 1_555 1_555
C89 Li10 2.525 1_555 1_555
C90 Li11 2.261 1_555 1_555
H77 C90 0.949 1_555 1_555
C91 Li11 2.256 1_555 1_555
H78 C91 0.950 1_555 1_555
C92 Li11 2.456 1_555 1_555
C93 Li12 2.296 1_555 1_555
H79 C93 1.000 1_555 1_555
C94 Li12 2.259 1_555 1_555
H80 C94 1.000 1_555 1_555
C95 Li8 2.566 1_555 1_555
C96 Li8 2.587 1_555 1_555
C97 Li8 2.598 1_555 1_555
C98 Li9 2.563 1_555 1_555
C99 Li10 2.510 1_555 1_555
C100 Li11 2.426 1_555 1_555
C101 H81 0.990 1_555 1_555
H82 C101 0.989 1_555 1_555
C102 C101 1.546 1_555 1_555
H83 C102 0.989 1_555 1_555
H84 C102 0.990 1_555 1_555
C103 C102 1.535 1_555 1_555
H85 C103 0.990 1_555 1_555
H86 C103 0.989 1_555 1_555
C104 O6 1.433 1_555 1_555
H87 C104 0.990 1_555 1_555
H88 C104 0.989 1_555 1_555
C105 O7 1.451 1_555 1_555
H89 C105 0.990 1_555 1_555
H90 C105 0.991 1_555 1_555
C106 C105 1.495 1_555 1_555
H91 C106 0.990 1_555 1_555
H92 C106 0.991 1_555 1_555
C107 C106 1.519 1_555 1_555
H93 C107 0.990 1_555 1_555
H94 C107 0.990 1_555 1_555
C108 O7 1.453 1_555 1_555
H95 C108 0.990 1_555 1_555
H96 C108 0.990 1_555 1_555
C109 H97 0.989 1_555 1_555
H98 C109 0.989 1_555 1_555
C110 C109 1.512 1_555 1_555
H99 C110 0.989 1_555 1_555
H100 C110 0.988 1_555 1_555
C111 C110 1.524 1_555 1_555
H101 C111 0.989 1_555 1_555
H102 C111 0.990 1_555 1_555
C112 O8 1.451 1_555 1_555
H103 C112 0.991 1_555 1_555
H104 C112 0.991 1_555 1_555
C113 O9 1.439 1_555 1_555
H105 C113 0.989 1_555 1_555
H106 C113 0.989 1_555 1_555
C114 C113 1.512 1_555 1_555
H107 C114 0.990 1_555 1_555
H108 C114 0.990 1_555 1_555
C115 C114 1.523 1_555 1_555
H109 C115 0.990 1_555 1_555
H110 C115 0.990 1_555 1_555
C116 O9 1.449 1_555 1_555
H111 C116 0.990 1_555 1_555
H112 C116 0.991 1_555 1_555
C117 O10 1.452 1_555 1_555
H113 C117 0.989 1_555 1_555
H114 C117 0.990 1_555 1_555
C118 C117 1.535 1_555 1_555
H115 C118 0.991 1_555 1_555
H116 C118 0.989 1_555 1_555
C119 C118 1.463 1_555 1_555
H117 C119 0.990 1_555 1_555
H118 C119 0.990 1_555 1_555
C120 O10 1.446 1_555 1_555
H119 C120 0.989 1_555 1_555
H120 C120 0.989 1_555 1_555
C121 O13 1.439 1_555 1_555
H121 C121 0.991 1_555 1_555
H122 C121 0.990 1_555 1_555
C122 C121 1.500 1_555 1_555
H123 C122 0.989 1_555 1_555
H124 C122 0.989 1_555 1_555
C123 C122 1.525 1_555 1_555
H125 C123 0.991 1_555 1_555
H126 C123 0.990 1_555 1_555
C124 O13 1.458 1_555 1_555
H127 C124 0.990 1_555 1_555
H128 C124 0.990 1_555 1_555
C125 H129 0.991 1_555 1_555
H130 C125 0.990 1_555 1_555
C126 C125 1.515 1_555 1_555
H131 C126 0.991 1_555 1_555
H132 C126 0.991 1_555 1_555
C127 C126 1.520 1_555 1_555
H133 C127 0.989 1_555 1_555
H134 C127 0.991 1_555 1_555
C128 O11 1.459 1_555 1_555
H135 C128 0.990 1_555 1_555
H136 C128 0.991 1_555 1_555
C129 O14 1.449 1_555 1_555
H137 C129 0.989 1_555 1_555
H138 C129 0.991 1_555 1_555
C130 C129 1.511 1_555 1_555
H139 C130 0.990 1_555 1_555
H140 C130 0.991 1_555 1_555
C131 C130 1.492 1_555 1_555
H141 C131 0.990 1_555 1_555
H142 C131 0.991 1_555 1_555
C132 O14 1.446 1_555 1_555
H143 C132 0.989 1_555 1_555
H144 C132 0.990 1_555 1_555
C133 O12 1.426 1_555 1_555
H145 C133 0.990 1_555 1_555
H146 C133 0.990 1_555 1_555
C134 C133 1.508 1_555 1_555
H147 C134 0.991 1_555 1_555
H148 C134 0.990 1_555 1_555
C135 C134 1.545 1_555 1_555
H149 C135 0.991 1_555 1_555
H150 C135 0.990 1_555 1_555
C136 O12 1.417 1_555 1_555
H151 C136 0.990 1_555 1_555
H152 C136 0.990 1_555 1_555
C137 O16 1.443 1_555 1_555
H153 C137 0.991 1_555 1_555
H154 C137 0.990 1_555 1_555
C138 C137 1.516 1_555 1_555
H155 C138 0.990 1_555 1_555
H156 C138 0.989 1_555 1_555
C139 C138 1.520 1_555 1_555
H157 C139 0.991 1_555 1_555
H158 C139 0.989 1_555 1_555
C140 O16 1.438 1_555 1_555
H159 C140 0.989 1_555 1_555
H160 C140 0.990 1_555 1_555
C141 H161 0.990 1_555 1_555
H162 C141 0.991 1_555 1_555
C142 C141 1.496 1_555 1_555
H163 C142 0.990 1_555 1_555
H164 C142 0.990 1_555 1_555
C143 C142 1.506 1_555 1_555
H165 C143 0.990 1_555 1_555
H166 C143 0.991 1_555 1_555
C144 O15 1.441 1_555 1_555
H167 C144 0.990 1_555 1_555
H168 C144 0.989 1_555 1_555
C145 O17 1.442 1_555 1_555
H169 C145 0.991 1_555 1_555
H170 C145 0.991 1_555 1_555
C146 C145 1.498 1_555 1_555
H171 C146 0.991 1_555 1_555
H172 C146 0.990 1_555 1_555
C147 C146 1.459 1_555 1_555
H173 C147 0.990 1_555 1_555
H174 C147 0.990 1_555 1_555
C148 O17 1.445 1_555 1_555
H175 C148 0.990 1_555 1_555
H176 C148 0.990 1_555 1_555
C149 O18 1.454 1_555 1_555
H177 C149 0.990 1_555 1_555
H178 C149 0.990 1_555 1_555
C150 C149 1.512 1_555 1_555
H179 C150 0.991 1_555 1_555
H180 C150 0.990 1_555 1_555
C151 C150 1.527 1_555 1_555
H181 C151 0.990 1_555 1_555
H182 C151 0.990 1_555 1_555
C152 O18 1.453 1_555 1_555
H183 C152 0.990 1_555 1_555
H184 C152 0.991 1_555 1_555
C153 H185 0.990 1_555 1_555
H186 C153 0.991 1_555 1_555
C154 C153 1.515 1_555 1_555
H187 C154 0.989 1_555 1_555
H188 C154 0.991 1_555 1_555
C155 C154 1.516 1_555 1_555
H189 C155 0.990 1_555 1_555
H190 C155 0.990 1_555 1_555
C156 O19 1.431 1_555 1_555
H191 C156 0.990 1_555 1_555
H192 C156 0.990 1_555 1_555
Li2 C17 2.423 1_555 1_555
Li2 C23 2.586 1_555 1_555
Li2 C37 2.568 1_555 1_555
Li3 C18 2.391 1_555 1_555
Li3 C26 2.613 1_555 1_555
Li3 C38 2.691 1_555 1_555
Li4 C19 2.461 1_555 1_555
Li4 C29 2.505 1_555 1_555
Li4 C39 2.607 1_555 1_555
Li5 C15 2.459 1_555 1_555
Li5 C16 2.498 1_555 1_555
Li5 C20 2.587 1_555 1_555
Li5 C32 2.404 1_555 1_555
Li5 C35 2.609 1_555 1_555
Li5 C36 2.517 1_555 1_555
Li5 C40 2.418 1_555 1_555
Li6 C21 2.410 1_555 1_555
Li6 C22 2.209 1_555 1_555
Li6 C23 2.284 1_555 1_555
Li6 C35 2.735 1_555 1_555
Li6 C36 2.690 1_555 1_555
Li6 C37 2.473 1_555 1_555
Li7 C10 2.559 1_555 1_555
Li7 C11 2.323 1_555 1_555
Li7 C12 2.704 1_555 1_555
Li9 C77 2.482 1_555 1_555
Li9 C83 2.476 1_555 1_555
Li9 C97 2.481 1_555 1_555
Li10 C78 2.559 1_555 1_555
Li10 C86 2.479 1_555 1_555
Li10 C98 2.471 1_555 1_555
Li11 C79 2.491 1_555 1_555
Li11 C89 2.543 1_555 1_555
Li11 C99 2.492 1_555 1_555
Li12 C75 2.547 1_555 1_555
Li12 C76 2.513 1_555 1_555
Li12 C80 2.449 1_555 1_555
Li12 C92 2.600 1_555 1_555
Li12 C95 2.479 1_555 1_555
Li12 C96 2.506 1_555 1_555
Li12 C100 2.583 1_555 1_555
Li13 C89 2.409 1_555 1_555
Li13 C90 2.203 1_555 1_555
Li13 C91 2.262 1_555 1_555
Li13 C92 2.596 1_555 1_555
Li13 C99 2.580 1_555 1_555
Li13 C100 2.691 1_555 1_555
Li14 C62 2.471 1_555 1_555
Li14 C75 2.777 1_555 1_555
C1 C2 1.455 1_555 1_555
C1 C15 1.447 1_555 1_555
C2 C3 1.433 1_555 1_555
C3 C4 1.441 1_555 1_555
C3 C17 1.429 1_555 1_555
C4 C5 1.448 1_555 1_555
C5 C6 1.440 1_555 1_555
C6 C7 1.429 1_555 1_555
C6 C18 1.429 1_555 1_555
C7 C8 1.460 1_555 1_555
C8 C9 1.437 1_555 1_555
C9 C10 1.432 1_555 1_555
C9 C19 1.428 1_555 1_555
C10 C11 1.483 1_555 1_555
C11 C12 1.441 1_555 1_555
C12 C13 1.432 1_555 1_555
C12 C20 1.429 1_555 1_555
C13 C14 1.466 1_555 1_555
C14 C15 1.433 1_555 1_555
C15 C16 1.426 1_555 1_555
C16 C17 1.395 1_555 1_555
C16 C20 1.397 1_555 1_555
C17 C18 1.392 1_555 1_555
C18 C19 1.397 1_555 1_555
C19 C20 1.396 1_555 1_555
C21 C22 1.480 1_555 1_555
C21 C35 1.439 1_555 1_555
C22 C23 1.438 1_555 1_555
C23 C24 1.439 1_555 1_555
C23 C37 1.433 1_555 1_555
C24 C25 1.461 1_555 1_555
C25 C26 1.436 1_555 1_555
C26 C27 1.443 1_555 1_555
C26 C38 1.422 1_555 1_555
C27 C28 1.452 1_555 1_555
C28 C29 1.431 1_555 1_555
C29 C30 1.434 1_555 1_555
C29 C39 1.423 1_555 1_555
C30 C31 1.449 1_555 1_555
C31 C32 1.443 1_555 1_555
C32 C33 1.429 1_555 1_555
C32 C40 1.423 1_555 1_555
C33 C34 1.463 1_555 1_555
C34 C35 1.437 1_555 1_555
C35 C36 1.426 1_555 1_555
C36 C37 1.399 1_555 1_555
C36 C40 1.396 1_555 1_555
C37 C38 1.393 1_555 1_555
C38 C39 1.391 1_555 1_555
C39 C40 1.392 1_555 1_555
C43 C44 1.508 1_555 1_555
C47 C48 1.482 1_555 1_555
C51 C52 1.508 1_555 1_555
C55 C56 1.507 1_555 1_555
C59 C60 1.506 1_555 1_555
C61 C62 1.484 1_555 1_555
C61 C75 1.439 1_555 1_555
C62 C63 1.440 1_555 1_555
C63 C64 1.438 1_555 1_555
C63 C77 1.429 1_555 1_555
C64 C65 1.466 1_555 1_555
C65 C66 1.432 1_555 1_555
C66 C67 1.445 1_555 1_555
C66 C78 1.423 1_555 1_555
C67 C68 1.452 1_555 1_555
C68 C69 1.435 1_555 1_555
C69 C70 1.440 1_555 1_555
C69 C79 1.432 1_555 1_555
C70 C71 1.452 1_555 1_555
C71 C72 1.446 1_555 1_555
C72 C73 1.432 1_555 1_555
C72 C80 1.428 1_555 1_555
C73 C74 1.464 1_555 1_555
C74 C75 1.439 1_555 1_555
C75 C76 1.430 1_555 1_555
C76 C77 1.392 1_555 1_555
C76 C80 1.398 1_555 1_555
C77 C78 1.399 1_555 1_555
C78 C79 1.396 1_555 1_555
C79 C80 1.396 1_555 1_555
C81 C82 1.451 1_555 1_555
C81 C95 1.441 1_555 1_555
C82 C83 1.439 1_555 1_555
C83 C84 1.440 1_555 1_555
C83 C97 1.425 1_555 1_555
C84 C85 1.453 1_555 1_555
C85 C86 1.445 1_555 1_555
C86 C87 1.433 1_555 1_555
C86 C98 1.421 1_555 1_555
C87 C88 1.466 1_555 1_555
C88 C89 1.435 1_555 1_555
C89 C90 1.442 1_555 1_555
C89 C99 1.433 1_555 1_555
C90 C91 1.490 1_555 1_555
C91 C92 1.443 1_555 1_555
C92 C93 1.437 1_555 1_555
C92 C100 1.430 1_555 1_555
C93 C94 1.459 1_555 1_555
C94 C95 1.433 1_555 1_555
C95 C96 1.426 1_555 1_555
C96 C97 1.394 1_555 1_555
C96 C100 1.397 1_555 1_555
C97 C98 1.396 1_555 1_555
C98 C99 1.398 1_555 1_555
C99 C100 1.398 1_555 1_555
C103 C104 1.482 1_555 1_555
C107 C108 1.512 1_555 1_555
C111 C112 1.516 1_555 1_555
C115 C116 1.519 1_555 1_555
C119 C120 1.498 1_555 1_555
C123 C124 1.515 1_555 1_555
C127 C128 1.508 1_555 1_555
C131 C132 1.517 1_555 1_555
C135 C136 1.518 1_555 1_555
C139 C140 1.520 1_555 1_555
C143 C144 1.523 1_555 1_555
C147 C148 1.491 1_555 1_555
C151 C152 1.507 1_555 1_555
C155 C156 1.500 1_555 1_555
#END

data_CSD_CIF_EWICIX
_audit_creation_date 2012-02-03
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD EWICIX
_database_code_depnum_ccdc_archive 'CCDC 833488'
_chemical_formula_sum 'C84 H108 Li8 O15'
_chemical_formula_moiety
;
C40 H20 Li5 3-,2(C12 H24 Li1 O5 1+),C16 H32 Li1 O4 1+,C4 H8 O1
;
_journal_coden_Cambridge 38
_journal_volume 333
_journal_year 2011
_journal_page_first 1008
_journal_name_full 'Science '
loop_
_publ_author_name
"A.V.Zabula"
"A.S.Filatov"
"S.N.Spisak"
"A.Yu.Rogachev"
"M.A.Petrukhina"
_chemical_name_systematic
;
bis((12-Crown-4)-tetrahydrofuran-lithium) tetrakis(tetrahydrofuran)-lithium 
bis(μ₅-η⁶,η⁶,η⁶,η⁶,η⁶-corannulene)-penta-lithium 
tetrahydrofuran solvate
;
_cell_volume   7280.240
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.289
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
_refine_special_details
;
C78,C79,C80,C81,C82,C83,C84,C85,O11,O12,O13,O14 and 
C78X,C79X,C80X,C81X,C82X,C83X,C84X,C85X,O11X,O12X,O13X,O14X disordered over 
two sites with occupancies 0.50:0.50; C73,C74,C75,C76,O15 and C73X, 
C74X,C75X,C76X,O15X disordered over two sites with occupancies 0.50:0.50.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.106
_refine_ls_wR_factor_gt 0.106
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 16.8456(16)
_cell_length_b 22.163(2)
_cell_length_c 20.8849(19)
_cell_angle_alpha 90
_cell_angle_beta 110.984(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.62
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.2978(4) 0.1750(3) 0.2465(3)
Li2 Li 0.4189(4) 0.0707(3) 0.3165(3)
Li3 Li 0.3159(4) -0.0468(3) 0.2892(3)
Li4 Li 0.1318(4) -0.0161(3) 0.2051(3)
Li5 Li 0.1201(4) 0.1202(3) 0.1771(3)
Li6 Li 0.2015(4) 0.7237(3) 0.0951(3)
Li7 Li 0.2286(4) 0.4114(3) 0.0776(3)
Li8 Li 0.2783(4) 0.4765(3) 0.4146(3)
O1 O 0.19572(18) 0.64077(12) 0.12609(13)
O2 O 0.12560(16) 0.77117(12) 0.12485(13)
O3 O 0.31876(17) 0.74558(13) 0.11871(15)
O4 O 0.15277(17) 0.73095(12) -0.00402(13)
O5 O 0.16854(16) 0.39657(11) 0.14017(12)
O6 O 0.18000(18) 0.48575(12) 0.01821(13)
O7 O 0.33820(17) 0.46373(13) 0.11147(13)
O8 O 0.31670(17) 0.34615(12) 0.08009(13)
O9 O 0.15834(17) 0.36552(12) -0.01320(12)
O10 O 0.32716(17) 0.49688(13) 0.34732(12)
C1 C 0.3816(2) 0.18314(15) 0.17864(17)
H1 H 0.42430 0.21320 0.18760
C2 C 0.2946(2) 0.19999(15) 0.13844(17)
H2 H 0.28380 0.24060 0.12310
C3 C 0.2241(2) 0.15925(15) 0.12051(16)
C4 C 0.1361(2) 0.15748(16) 0.07702(17)
H3 H 0.11000 0.19400 0.05610
C5 C 0.0845(2) 0.10283(17) 0.06309(16)
H4 H 0.02660 0.10590 0.03360
C6 C 0.1157(2) 0.04474(16) 0.09120(16)
C7 C 0.0878(2) -0.01688(16) 0.08414(16)
H5 H 0.03030 -0.02520 0.05690
C8 C 0.1430(2) -0.06747(16) 0.11644(16)
H6 H 0.11930 -0.10690 0.10890
C9 C 0.2314(2) -0.06121(15) 0.15914(16)
C10 C 0.3040(2) -0.09875(15) 0.19176(16)
H7 H 0.29550 -0.14110 0.19210
C11 C 0.3907(2) -0.07552(15) 0.22459(16)
H8 H 0.43560 -0.10360 0.24330
C12 C 0.4110(2) -0.01226(15) 0.22986(15)
C13 C 0.4852(2) 0.02493(15) 0.25035(16)
H9 H 0.53880 0.00630 0.27280
C14 C 0.4834(2) 0.09004(16) 0.23867(16)
H10 H 0.53580 0.11130 0.25370
C15 C 0.4068(2) 0.12344(15) 0.20579(16)
C16 C 0.3339(2) 0.08576(14) 0.19206(15)
C17 C 0.2510(2) 0.10156(15) 0.15158(15)
C18 C 0.2015(2) 0.04922(15) 0.13718(16)
C19 C 0.2541(2) 0.00100(15) 0.16904(15)
C20 C 0.3355(2) 0.02319(15) 0.20273(15)
C21 C 0.3256(2) 0.20670(16) 0.35692(17)
H11 H 0.36360 0.23980 0.37210
C22 C 0.2368(2) 0.21948(15) 0.31685(17)
H12 H 0.22000 0.26050 0.30820
C23 C 0.1730(2) 0.17375(15) 0.28955(16)
C24 C 0.0828(2) 0.16944(16) 0.25641(16)
H13 H 0.05170 0.20570 0.24090
C25 C 0.0356(2) 0.11273(16) 0.24499(15)
H14 H -0.02450 0.11420 0.22290
C26 C 0.0748(2) 0.05480(16) 0.26524(15)
C27 C 0.0498(2) -0.00643(16) 0.27007(16)
H15 H -0.00900 -0.01600 0.25170
C28 C 0.1099(2) -0.05495(15) 0.30161(16)
H16 H 0.08810 -0.09460 0.30080
C29 C 0.2004(2) -0.04596(15) 0.33385(16)
C30 C 0.2747(2) -0.07923(15) 0.37402(16)
H17 H 0.26880 -0.12120 0.38010
C31 C 0.3587(2) -0.05229(15) 0.40603(16)
H18 H 0.40460 -0.07790 0.43100
C32 C 0.3759(2) 0.01087(15) 0.40196(15)
C33 C 0.4445(2) 0.05296(16) 0.42959(15)
H19 H 0.49850 0.03770 0.45740
C34 C 0.4359(2) 0.11796(16) 0.41743(16)
H20 H 0.48430 0.14260 0.43900
C35 C 0.3589(2) 0.14670(15) 0.37483(16)
C36 C 0.2942(2) 0.10306(15) 0.34441(15)
C37 C 0.2102(2) 0.11505(15) 0.30367(15)
C38 C 0.1652(2) 0.06068(15) 0.29234(15)
C39 C 0.2217(2) 0.01515(15) 0.32640(15)
C40 C 0.3014(2) 0.04128(15) 0.35840(16)
C41 C 0.1184(3) 0.60570(19) 0.1019(2)
H21 H 0.11680 0.58020 0.06250
H22 H 0.06800 0.63250 0.08730
C42 C 0.1195(3) 0.5666(2) 0.1623(2)
H23 H 0.06140 0.56040 0.16240
H24 H 0.14590 0.52690 0.16130
C43 C 0.1726(3) 0.6032(2) 0.2234(2)
H25 H 0.13850 0.63520 0.23450
H26 H 0.19880 0.57740 0.26420
C44 C 0.2383(2) 0.62937(18) 0.19853(19)
H27 H 0.26130 0.66730 0.22310
H28 H 0.28580 0.60060 0.20610
C45 C 0.0354(2) 0.76846(19) 0.0873(2)
H29 H 0.02200 0.73880 0.04950
H30 H 0.01320 0.80840 0.06790
C46 C -0.0016(3) 0.7493(2) 0.1393(2)
H31 H 0.00500 0.70540 0.14830
H32 H -0.06250 0.76020 0.12510
C47 C 0.0525(3) 0.7856(3) 0.2008(3)
H33 H 0.02970 0.82690 0.19920
H34 H 0.05460 0.76600 0.24400
C48 C 0.1391(2) 0.78705(18) 0.19584(18)
H35 H 0.16440 0.82780 0.20690
H36 H 0.17730 0.75760 0.22780
C49 C 0.3904(3) 0.7132(2) 0.1630(2)
H37 H 0.39250 0.67230 0.14450
H38 H 0.38710 0.70910 0.20920
C50 C 0.4680(3) 0.7487(3) 0.1668(3)
H39 H 0.48280 0.77900 0.20410
H40 H 0.51750 0.72200 0.17360
C51 C 0.4398(3) 0.7777(3) 0.0989(3)
H41 H 0.44580 0.74980 0.06380
H42 H 0.47300 0.81470 0.09990
C52 C 0.3482(3) 0.79240(17) 0.0844(2)
H43 H 0.34250 0.83260 0.10290
H44 H 0.31550 0.79200 0.03450
C53 C 0.1104(3) 0.78419(18) -0.0405(2)
H45 H 0.12190 0.81940 -0.00930
H46 H 0.04810 0.77770 -0.06060
C54 C 0.1468(3) 0.7943(2) -0.0966(2)
H47 H 0.20010 0.81790 -0.07960
H48 H 0.10550 0.81500 -0.13670
C55 C 0.1630(3) 0.72968(19) -0.1142(2)
H49 H 0.11040 0.71110 -0.14650
H50 H 0.20770 0.72840 -0.13460
C56 C 0.1919(3) 0.69808(18) -0.0453(2)
H51 H 0.17300 0.65550 -0.05080
H52 H 0.25460 0.69920 -0.02360
C57 C 0.0796(2) 0.41012(18) 0.1159(2)
H53 H 0.06330 0.43520 0.07390
H54 H 0.06450 0.43190 0.15130
C58 C 0.0366(3) 0.3499(2) 0.1010(3)
H55 H 0.03440 0.33400 0.05600
H56 H -0.02180 0.35200 0.10170
C59 C 0.0937(3) 0.3122(2) 0.1592(3)
H57 H 0.07640 0.31490 0.19970
H58 H 0.09240 0.26930 0.14550
C60 C 0.1802(3) 0.3389(2) 0.1742(2)
H59 H 0.20950 0.34410 0.22430
H60 H 0.21500 0.31210 0.15690
C61 C 0.1461(2) 0.40632(19) -0.06851(17)
H61 H 0.10160 0.39100 -0.11080
H62 H 0.19950 0.41160 -0.07750
C62 C 0.1182(2) 0.46678(18) -0.04627(17)
H63 H 0.11270 0.49790 -0.08160
H64 H 0.06210 0.46180 -0.04160
C63 C 0.2489(3) 0.51755(18) 0.0102(2)
H65 H 0.23050 0.55820 -0.00920
H66 H 0.27120 0.49540 -0.02090
C64 C 0.3167(2) 0.52247(16) 0.08171(19)
H67 H 0.36810 0.54210 0.07880
H68 H 0.29520 0.54770 0.11110
C65 C 0.4036(2) 0.43551(19) 0.09462(19)
H69 H 0.45970 0.45310 0.12160
H70 H 0.39360 0.44050 0.04520
C66 C 0.4004(2) 0.36927(17) 0.11221(18)
H71 H 0.44040 0.34610 0.09670
H72 H 0.41810 0.36460 0.16250
C67 C 0.3007(3) 0.32554(17) 0.01212(19)
H73 H 0.33280 0.28800 0.01270
H74 H 0.31810 0.35650 -0.01450
C68 C 0.2051(2) 0.31397(16) -0.01962(18)
H75 H 0.18970 0.30370 -0.06870
H76 H 0.19010 0.27920 0.00350
C69 C 0.4190(2) 0.49850(19) 0.3735(2)
H77 H 0.44110 0.50920 0.42280
H78 H 0.43990 0.52850 0.34820
C70 C 0.4469(3) 0.4358(2) 0.3629(2)
H79 H 0.45950 0.41120 0.40490
H80 H 0.49810 0.43720 0.35020
C71 C 0.3707(3) 0.4104(2) 0.3043(2)
H81 H 0.38670 0.40000 0.26440
H82 H 0.34820 0.37380 0.31910
C72 C 0.3055(3) 0.4609(2) 0.28648(19)
H83 H 0.30870 0.48510 0.24760
H84 H 0.24730 0.44430 0.27400
O11 O 0.3447(4) 0.7245(3) 0.3144(3)
C73 C 0.4174(9) 0.7018(6) 0.4293(7)
H85 H 0.47520 0.68630 0.45500
H86 H 0.37970 0.69130 0.45460
C74 C 0.4191(5) 0.7715(4) 0.4188(4)
H87 H 0.38110 0.79260 0.43830
H88 H 0.47740 0.78780 0.44010
C75 C 0.3871(6) 0.7779(4) 0.3411(4)
H89 H 0.34800 0.81280 0.32620
H90 H 0.43530 0.78420 0.32530
C76 C 0.3846(7) 0.6767(5) 0.3596(5)
H91 H 0.43170 0.65970 0.34750
H92 H 0.34320 0.64410 0.35660
O12 O 0.3626(3) 0.5039(2) 0.5145(2)
C77 C 0.3254(4) 0.5589(3) 0.5309(4)
H93 H 0.34580 0.59430 0.51220
H94 H 0.34490 0.56360 0.58130
C78 C 0.2321(4) 0.5576(3) 0.5026(4)
H95 H 0.21030 0.52500 0.52420
H96 H 0.20870 0.59650 0.51100
O13 O 0.2082(3) 0.5470(2) 0.4300(2)
C79 C 0.1180(6) 0.5266(4) 0.3961(5)
H97 H 0.08170 0.54730 0.41740
H98 H 0.09770 0.53770 0.34690
C80 C 0.1105(5) 0.4617(3) 0.4023(4)
H99 H 0.12370 0.45010 0.45080
H100 H 0.05230 0.44800 0.37500
O14 O 0.1718(3) 0.4359(2) 0.3762(3)
C81 C 0.1845(7) 0.3714(4) 0.3875(5)
H101 H 0.20310 0.35400 0.35150
H102 H 0.12990 0.35220 0.38370
C82 C 0.2478(6) 0.3583(5) 0.4546(5)
H103 H 0.22670 0.37040 0.49120
H104 H 0.26090 0.31460 0.45910
O15 O 0.3229(4) 0.3926(3) 0.4597(3)
C83 C 0.3846(5) 0.4001(3) 0.5275(4)
H105 H 0.44210 0.40430 0.52530
H106 H 0.38460 0.36420 0.55570
C84 C 0.3634(6) 0.4543(4) 0.5588(4)
H107 H 0.30700 0.44970 0.56300
H108 H 0.40640 0.46110 0.60510
C85? C 0.3507(10) 0.6680(7) 0.3680(8)
C86? C 0.4352(13) 0.6717(9) 0.4148(12)
C87? C 0.4633(6) 0.7297(4) 0.4191(5)
C88? C 0.3985(12) 0.7642(9) 0.3607(10)
C89? C 0.1919(5) 0.5455(4) 0.4779(4)
C90? C 0.1323(7) 0.5408(5) 0.4058(5)
C91? C 0.1064(5) 0.4311(4) 0.3887(4)
C92? C 0.1460(6) 0.3809(4) 0.3669(5)
C93? C 0.2680(7) 0.3576(6) 0.4710(6)
C94? C 0.3552(5) 0.3753(4) 0.5008(5)
C95? C 0.3555(6) 0.4713(4) 0.5564(5)
C96? C 0.3457(6) 0.5352(4) 0.5375(5)
H109? H 0.34540 0.63360 0.33650
H110? H 0.31190 0.66080 0.39330
H111? H 0.43790 0.65770 0.46050
H112? H 0.47220 0.64520 0.39940
H113? H 0.51980 0.73120 0.41470
H114? H 0.46800 0.74750 0.46380
H115? H 0.37870 0.80060 0.37820
H116? H 0.42340 0.77690 0.32650
H117? H 0.18320 0.58350 0.49930
H118? H 0.18500 0.51100 0.50560
H119? H 0.07300 0.54270 0.40450
H120? H 0.14130 0.57530 0.37900
H121? H 0.04440 0.43170 0.36270
H122? H 0.11600 0.42790 0.43820
H123? H 0.12350 0.34240 0.37770
H124? H 0.13160 0.38280 0.31670
H125? H 0.23500 0.37390 0.49790
H126? H 0.26310 0.31300 0.46990
H127? H 0.38810 0.35540 0.47590
H128? H 0.37850 0.36170 0.54920
H129? H 0.40630 0.46510 0.59820
H130? H 0.30490 0.45650 0.56520
H131? H 0.39920 0.55030 0.53380
H132? H 0.33460 0.55850 0.57380
O16? O 0.2749(3) 0.5444(2) 0.4714(3)
O17? O 0.1455(3) 0.4845(2) 0.3753(3)
O18? O 0.2362(4) 0.3824(3) 0.4007(3)
O19? O 0.3647(3) 0.4394(2) 0.4983(3)
O20? O 0.3274(6) 0.7215(4) 0.3299(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 C1 2.338 1_555 1_555
Li2 C12 2.550 1_555 1_555
Li3 C9 2.596 1_555 1_555
Li4 C6 2.662 1_555 1_555
Li5 C3 2.588 1_555 1_555
Li6 O1 1.963 1_555 1_555
Li7 O5 1.946 1_555 1_555
Li8 O10 1.919 1_555 1_555
O1 C41 1.444 1_555 1_555
O2 Li6 1.923 1_555 1_555
O3 Li6 1.919 1_555 1_555
O4 Li6 1.941 1_555 1_555
O5 C57 1.431 1_555 1_555
O6 Li7 2.049 1_555 1_555
O7 Li7 2.078 1_555 1_555
O8 Li7 2.059 1_555 1_555
O9 Li7 2.103 1_555 1_555
O10 C69 1.445 1_555 1_555
C1 H1 0.949 1_555 1_555
C2 Li1 2.306 1_555 1_555
H2 C2 0.951 1_555 1_555
C3 Li1 2.499 1_555 1_555
C4 Li5 2.351 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 Li5 2.270 1_555 1_555
H4 C5 0.951 1_555 1_555
C6 Li5 2.434 1_555 1_555
C7 Li4 2.364 1_555 1_555
H5 C7 0.949 1_555 1_555
C8 Li4 2.238 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 Li4 2.427 1_555 1_555
C10 Li3 2.284 1_555 1_555
H7 C10 0.950 1_555 1_555
C11 Li3 2.243 1_555 1_555
H8 C11 0.949 1_555 1_555
C12 Li3 2.472 1_555 1_555
C13 Li2 2.300 1_555 1_555
H9 C13 0.950 1_555 1_555
C14 Li2 2.296 1_555 1_555
H10 C14 0.949 1_555 1_555
C15 Li1 2.553 1_555 1_555
C16 Li1 2.464 1_555 1_555
C17 Li1 2.466 1_555 1_555
C18 Li4 2.584 1_555 1_555
C19 Li3 2.575 1_555 1_555
C20 Li2 2.517 1_555 1_555
C21 Li1 2.293 1_555 1_555
H11 C21 0.950 1_555 1_555
C22 Li1 2.295 1_555 1_555
H12 C22 0.950 1_555 1_555
C23 Li1 2.566 1_555 1_555
C24 Li5 2.253 1_555 1_555
H13 C24 0.951 1_555 1_555
C25 Li5 2.347 1_555 1_555
H14 C25 0.951 1_555 1_555
C26 Li4 2.415 1_555 1_555
C27 Li4 2.267 1_555 1_555
H15 C27 0.949 1_555 1_555
C28 Li4 2.339 1_555 1_555
H16 C28 0.950 1_555 1_555
C29 Li3 2.440 1_555 1_555
C30 Li3 2.240 1_555 1_555
H17 C30 0.949 1_555 1_555
C31 Li3 2.287 1_555 1_555
H18 C31 0.950 1_555 1_555
C32 Li2 2.529 1_555 1_555
C33 Li2 2.278 1_555 1_555
H19 C33 0.949 1_555 1_555
C34 Li2 2.278 1_555 1_555
H20 C34 0.950 1_555 1_555
C35 Li1 2.581 1_555 1_555
C36 Li1 2.611 1_555 1_555
C37 Li1 2.575 1_555 1_555
C38 Li4 2.408 1_555 1_555
C39 Li3 2.427 1_555 1_555
C40 Li2 2.520 1_555 1_555
C41 H21 0.991 1_555 1_555
H22 C41 0.991 1_555 1_555
C42 C41 1.525 1_555 1_555
H23 C42 0.989 1_555 1_555
H24 C42 0.989 1_555 1_555
C43 C42 1.506 1_555 1_555
H25 C43 0.991 1_555 1_555
H26 C43 0.989 1_555 1_555
C44 O1 1.446 1_555 1_555
H27 C44 0.989 1_555 1_555
H28 C44 0.991 1_555 1_555
C45 O2 1.440 1_555 1_555
H29 C45 0.989 1_555 1_555
H30 C45 0.989 1_555 1_555
C46 C45 1.494 1_555 1_555
H31 C46 0.990 1_555 1_555
H32 C46 0.990 1_555 1_555
C47 C46 1.513 1_555 1_555
H33 C47 0.989 1_555 1_555
H34 C47 0.991 1_555 1_555
C48 O2 1.460 1_555 1_555
H35 C48 0.990 1_555 1_555
H36 C48 0.989 1_555 1_555
C49 O3 1.424 1_555 1_555
H37 C49 0.991 1_555 1_555
H38 C49 0.990 1_555 1_555
C50 C49 1.503 1_555 1_555
H39 C50 0.990 1_555 1_555
H40 C50 0.990 1_555 1_555
C51 C50 1.472 1_555 1_555
H41 C51 0.991 1_555 1_555
H42 C51 0.989 1_555 1_555
C52 O3 1.446 1_555 1_555
H43 C52 0.989 1_555 1_555
H44 C52 0.989 1_555 1_555
C53 O4 1.447 1_555 1_555
H45 C53 0.990 1_555 1_555
H46 C53 0.991 1_555 1_555
C54 C53 1.521 1_555 1_555
H47 C54 0.989 1_555 1_555
H48 C54 0.989 1_555 1_555
C55 C54 1.527 1_555 1_555
H49 C55 0.991 1_555 1_555
H50 C55 0.989 1_555 1_555
C56 O4 1.454 1_555 1_555
H51 C56 0.989 1_555 1_555
H52 C56 0.989 1_555 1_555
C57 H53 0.991 1_555 1_555
H54 C57 0.989 1_555 1_555
C58 C57 1.497 1_555 1_555
H55 C58 0.992 1_555 1_555
H56 C58 0.990 1_555 1_555
C59 C58 1.504 1_555 1_555
H57 C59 0.990 1_555 1_555
H58 C59 0.991 1_555 1_555
C60 O5 1.441 1_555 1_555
H59 C60 0.991 1_555 1_555
H60 C60 0.989 1_555 1_555
C61 O9 1.423 1_555 1_555
H61 C61 0.992 1_555 1_555
H62 C61 0.990 1_555 1_555
C62 O6 1.439 1_555 1_555
H63 C62 0.990 1_555 1_555
H64 C62 0.990 1_555 1_555
C63 O6 1.418 1_555 1_555
H65 C63 0.991 1_555 1_555
H66 C63 0.989 1_555 1_555
C64 O7 1.432 1_555 1_555
H67 C64 0.990 1_555 1_555
H68 C64 0.990 1_555 1_555
C65 O7 1.416 1_555 1_555
H69 C65 0.991 1_555 1_555
H70 C65 0.991 1_555 1_555
C66 O8 1.422 1_555 1_555
H71 C66 0.989 1_555 1_555
H72 C66 0.989 1_555 1_555
C67 O8 1.422 1_555 1_555
H73 C67 0.990 1_555 1_555
H74 C67 0.991 1_555 1_555
C68 O9 1.421 1_555 1_555
H75 C68 0.990 1_555 1_555
H76 C68 0.989 1_555 1_555
C69 H77 0.990 1_555 1_555
H78 C69 0.989 1_555 1_555
C70 C69 1.508 1_555 1_555
H79 C70 0.989 1_555 1_555
H80 C70 0.989 1_555 1_555
C71 C70 1.529 1_555 1_555
H81 C71 0.990 1_555 1_555
H82 C71 0.991 1_555 1_555
C72 O10 1.432 1_555 1_555
H83 C72 0.991 1_555 1_555
H84 C72 0.991 1_555 1_555
O11 C75 1.392 1_555 1_555
C73 H85 0.990 1_555 1_555
H86 C73 0.988 1_555 1_555
C74 C73 1.562 1_555 1_555
H87 C74 0.990 1_555 1_555
H88 C74 0.990 1_555 1_555
C75 C74 1.522 1_555 1_555
H89 C75 0.991 1_555 1_555
H90 C75 0.990 1_555 1_555
C76 O11 1.418 1_555 1_555
H91 C76 0.989 1_555 1_555
H92 C76 0.990 1_555 1_555
O12 Li8 2.149 1_555 1_555
C77 O12 1.466 1_555 1_555
H93 C77 0.991 1_555 1_555
H94 C77 0.989 1_555 1_555
C78 C77 1.468 1_555 1_555
H95 C78 0.989 1_555 1_555
H96 C78 0.989 1_555 1_555
O13 Li8 2.052 1_555 1_555
C79 O13 1.498 1_555 1_555
H97 C79 0.988 1_555 1_555
H98 C79 0.991 1_555 1_555
C80 C79 1.454 1_555 1_555
H99 C80 0.990 1_555 1_555
H100 C80 0.989 1_555 1_555
O14 Li8 1.908 1_555 1_555
C81 O14 1.452 1_555 1_555
H101 C81 0.990 1_555 1_555
H102 C81 0.990 1_555 1_555
C82 C81 1.454 1_555 1_555
H103 C82 0.989 1_555 1_555
H104 C82 0.990 1_555 1_555
O15 Li8 2.098 1_555 1_555
C83 O15 1.435 1_555 1_555
H105 C83 0.990 1_555 1_555
H106 C83 0.990 1_555 1_555
C84 O12 1.434 1_555 1_555
H107 C84 0.990 1_555 1_555
H108 C84 0.990 1_555 1_555
Li2 C15 2.533 1_555 1_555
Li2 C16 2.500 1_555 1_555
Li2 C35 2.495 1_555 1_555
Li2 C36 2.479 1_555 1_555
Li3 C20 2.491 1_555 1_555
Li3 C32 2.549 1_555 1_555
Li3 C40 2.492 1_555 1_555
Li4 C19 2.463 1_555 1_555
Li4 C29 2.604 1_555 1_555
Li4 C39 2.538 1_555 1_555
Li5 C17 2.482 1_555 1_555
Li5 C18 2.423 1_555 1_555
Li5 C23 2.494 1_555 1_555
Li5 C26 2.660 1_555 1_555
Li5 C37 2.536 1_555 1_555
Li5 C38 2.608 1_555 1_555
C1 C2 1.453 1_555 1_555
C1 C15 1.442 1_555 1_555
C2 C3 1.431 1_555 1_555
C3 C4 1.435 1_555 1_555
C3 C17 1.432 1_555 1_555
C4 C5 1.458 1_555 1_555
C5 C6 1.434 1_555 1_555
C6 C7 1.435 1_555 1_555
C6 C18 1.424 1_555 1_555
C7 C8 1.459 1_555 1_555
C8 C9 1.443 1_555 1_555
C9 C10 1.434 1_555 1_555
C9 C19 1.426 1_555 1_555
C10 C11 1.467 1_555 1_555
C11 C12 1.438 1_555 1_555
C12 C13 1.429 1_555 1_555
C12 C20 1.428 1_555 1_555
C13 C14 1.462 1_555 1_555
C14 C15 1.432 1_555 1_555
C15 C16 1.427 1_555 1_555
C16 C17 1.394 1_555 1_555
C16 C20 1.403 1_555 1_555
C17 C18 1.397 1_555 1_555
C18 C19 1.396 1_555 1_555
C19 C20 1.388 1_555 1_555
C21 C22 1.457 1_555 1_555
C21 C35 1.440 1_555 1_555
C22 C23 1.438 1_555 1_555
C23 C24 1.430 1_555 1_555
C23 C37 1.428 1_555 1_555
C24 C25 1.460 1_555 1_555
C25 C26 1.436 1_555 1_555
C26 C27 1.435 1_555 1_555
C26 C38 1.428 1_555 1_555
C27 C28 1.462 1_555 1_555
C28 C29 1.443 1_555 1_555
C29 C30 1.436 1_555 1_555
C29 C39 1.424 1_555 1_555
C30 C31 1.459 1_555 1_555
C31 C32 1.438 1_555 1_555
C32 C33 1.436 1_555 1_555
C32 C40 1.428 1_555 1_555
C33 C34 1.461 1_555 1_555
C34 C35 1.433 1_555 1_555
C35 C36 1.425 1_555 1_555
C36 C37 1.391 1_555 1_555
C36 C40 1.396 1_555 1_555
C37 C38 1.398 1_555 1_555
C38 C39 1.395 1_555 1_555
C39 C40 1.394 1_555 1_555
C43 C44 1.498 1_555 1_555
C47 C48 1.499 1_555 1_555
C51 C52 1.498 1_555 1_555
C55 C56 1.515 1_555 1_555
C59 C60 1.498 1_555 1_555
C61 C62 1.545 1_555 1_555
C63 C64 1.525 1_555 1_555
C65 C66 1.519 1_555 1_555
C67 C68 1.528 1_555 1_555
C71 C72 1.518 1_555 1_555
C73 C76 1.469 1_555 1_555
C78 O13 1.442 1_555 1_555
C80 O14 1.447 1_555 1_555
C82 O15 1.447 1_555 1_555
C83 C84 1.471 1_555 1_555
#END

data_CSD_CIF_FABMAW10
_audit_creation_date 1990-01-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABMAW10
_chemical_formula_sum 'C24 H48 Cs1 Na1 O12'
_chemical_formula_moiety
;
C24 H48 Cs1 O12 1+,Na1 1-
;
_journal_coden_Cambridge 9
_journal_volume 28
_journal_year 1989
_journal_page_first 2132
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.B.Dawes"
"D.L.Ward"
"O.Fussa-Rydel"
"Rui-H.Huang"
"J.L.Dye"
_chemical_name_systematic
;
bis(18-Crown-6)-cesium sodide
;
_cell_volume   3706.809
_exptl_crystal_density_diffrn 1.23
_exptl_special_details
;
Isostructural with the electride

;
_diffrn_ambient_temperature 213
_refine_special_details
;
C15 is disordered over two positions with equal occupancies. One site has 
been suppressed.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.028
_refine_ls_wR_factor_gt 0.028
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.581(3)
_cell_length_b 15.684(2)
_cell_length_c 17.429(4)
_cell_angle_alpha 90
_cell_angle_beta 93.16(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cs 2.40
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.00000 0.02094(3) 0.25000
Na1 Na 0.00000 0.50000 0.00000
O1 O -0.0980(2) 0.1741(2) 0.3653(2)
O2 O 0.1135(2) 0.1611(2) 0.3643(2)
O3 O 0.1361(2) -0.0171(2) 0.4081(2)
O4 O -0.0224(2) -0.1364(2) 0.3877(2)
O5 O -0.1820(3) -0.1166(2) 0.2736(2)
O6 O -0.2335(2) 0.0605(2) 0.2861(2)
C1 C -0.0319(4) 0.2435(3) 0.3715(3)
C2 C 0.0614(4) 0.2169(4) 0.4119(3)
C3 C 0.1980(4) 0.1252(4) 0.4032(3)
C4 C 0.1767(4) 0.0506(4) 0.4540(3)
C5 C 0.1279(4) -0.0932(4) 0.4518(3)
C6 C 0.0766(4) -0.1601(4) 0.4053(3)
C7 C -0.0822(5) -0.2029(3) 0.3564(3)
C8 C -0.1830(4) -0.1706(4) 0.3369(3)
C9 C -0.2755(4) -0.0767(5) 0.2480(4)
C10 C -0.307(1) 0.003(1) 0.274(1)
C11? C -0.3013(7) -0.0095(6) 0.2990(5)
C12 C -0.2617(4) 0.1299(4) 0.3319(3)
C13 C -0.1878(4) 0.1982(4) 0.3284(3)
H1 H -0.060(4) 0.297(3) 0.397(3)
H2 H -0.024(4) 0.264(3) 0.327(3)
H3 H 0.054(3) 0.187(3) 0.449(3)
H4 H 0.107(4) 0.268(4) 0.426(3)
H5 H 0.230(4) 0.176(3) 0.435(3)
H6 H 0.238(3) 0.102(3) 0.367(3)
H7 H 0.130(4) 0.068(4) 0.487(3)
H8 H 0.241(4) 0.028(3) 0.478(3)
H9 H 0.093(3) -0.080(3) 0.493(3)
H10 H 0.198(4) -0.111(3) 0.468(3)
H11 H 0.079(3) -0.215(3) 0.426(3)
H12 H 0.105(3) -0.166(3) 0.364(2)
H13 H -0.083(3) -0.250(3) 0.386(3)
H14 H -0.061(4) -0.223(3) 0.319(3)
H15 H -0.212(4) -0.134(4) 0.368(3)
H16 H -0.226(4) -0.217(4) 0.327(3)
H17 H -0.32600 -0.11700 0.25200
H18 H -0.28100 -0.06100 0.19600
H19 H -0.35500 0.02700 0.23800
H20 H -0.33500 -0.00500 0.32200
H21? H -0.36800 0.00700 0.28900
H22? H -0.29200 -0.02900 0.35000
H23 H -0.267(4) 0.111(3) 0.383(3)
H24 H -0.330(4) 0.148(3) 0.309(3)
H25 H -0.216(4) 0.249(3) 0.351(3)
H26 H -0.180(4) 0.215(3) 0.277(3)
O1B O 0.0980(2) 0.1741(2) 0.1347(2)
O2B O -0.1135(2) 0.1611(2) 0.1357(2)
O3B O -0.1361(2) -0.0171(2) 0.0919(2)
O4B O 0.0224(2) -0.1364(2) 0.1123(2)
O5B O 0.1820(3) -0.1166(2) 0.2264(2)
O6B O 0.2335(2) 0.0605(2) 0.2139(2)
C1B C 0.0319(4) 0.2435(3) 0.1285(3)
C13B C 0.1878(4) 0.1982(4) 0.1716(3)
C2B C -0.0614(4) 0.2169(4) 0.0881(3)
C3B C -0.1980(4) 0.1252(4) 0.0968(3)
C4B C -0.1767(4) 0.0506(4) 0.0460(3)
C5B C -0.1279(4) -0.0932(4) 0.0482(3)
C6B C -0.0766(4) -0.1601(4) 0.0947(3)
C7B C 0.0822(5) -0.2029(3) 0.1436(3)
C8B C 0.1830(4) -0.1706(4) 0.1631(3)
C9B C 0.2755(4) -0.0767(5) 0.2520(4)
C10B C 0.307(1) 0.003(1) 0.226(1)
C12B C 0.2617(4) 0.1299(4) 0.1681(3)
H1B H 0.060(4) 0.297(3) 0.103(3)
H2B H 0.024(4) 0.264(3) 0.173(3)
H25B H 0.216(4) 0.249(3) 0.149(3)
H26B H 0.180(4) 0.215(3) 0.223(3)
H3B H -0.054(3) 0.187(3) 0.051(3)
H4B H -0.107(4) 0.268(4) 0.074(3)
H5B H -0.230(4) 0.176(3) 0.065(3)
H6B H -0.238(3) 0.102(3) 0.133(3)
H7B H -0.130(4) 0.068(4) 0.013(3)
H8B H -0.241(4) 0.028(3) 0.022(3)
H9B H -0.093(3) -0.080(3) 0.007(3)
H10B H -0.198(4) -0.111(3) 0.032(3)
H11B H -0.079(3) -0.215(3) 0.074(3)
H12B H -0.105(3) -0.166(3) 0.136(2)
H13B H 0.083(3) -0.250(3) 0.114(3)
H14B H 0.061(4) -0.223(3) 0.181(3)
H15B H 0.212(4) -0.134(4) 0.132(3)
H16B H 0.226(4) -0.217(4) 0.173(3)
H17B H 0.32600 -0.11700 0.24800
H18B H 0.28100 -0.06100 0.30400
H19B H 0.35500 0.02700 0.26200
H20B H 0.33500 -0.00500 0.17800
H23B H 0.267(4) 0.111(3) 0.117(3)
H24B H 0.330(4) 0.148(3) 0.191(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cs1 O1 3.446 1_555 1_555
O1 C1 1.411 1_555 1_555
O2 Cs1 3.292 1_555 1_555
O3 Cs1 3.287 1_555 1_555
O4 Cs1 3.467 1_555 1_555
O5 Cs1 3.323 1_555 1_555
O6 Cs1 3.325 1_555 1_555
C1 C2 1.475 1_555 1_555
C2 O2 1.421 1_555 1_555
C3 O2 1.417 1_555 1_555
C4 O3 1.422 1_555 1_555
C5 O3 1.424 1_555 1_555
C6 O4 1.412 1_555 1_555
C7 O4 1.413 1_555 1_555
C8 O5 1.392 1_555 1_555
C9 O5 1.463 1_555 1_555
C10 O6 1.353 1_555 1_555
C12 O6 1.415 1_555 1_555
C13 O1 1.399 1_555 1_555
H1 C1 1.032 1_555 1_555
H2 C1 0.852 1_555 1_555
H3 C2 0.810 1_555 1_555
H4 C2 1.034 1_555 1_555
H5 C3 1.051 1_555 1_555
H6 C3 0.929 1_555 1_555
H7 C4 0.921 1_555 1_555
H8 C4 1.011 1_555 1_555
H9 C5 0.906 1_555 1_555
H10 C5 1.017 1_555 1_555
H11 C6 0.933 1_555 1_555
H12 C6 0.840 1_555 1_555
H13 C7 0.901 1_555 1_555
H14 C7 0.792 1_555 1_555
H15 C8 0.896 1_555 1_555
H16 C8 0.943 1_555 1_555
H17 C9 0.938 1_555 1_555
H18 C9 0.938 1_555 1_555
H19 C10 0.957 1_555 1_555
H20 C10 0.946 1_555 1_555
H23 C12 0.945 1_555 1_555
H24 C12 1.029 1_555 1_555
H25 C13 0.976 1_555 1_555
H26 C13 0.945 1_555 1_555
O1B Cs1 3.446 1_555 1_555
O2B Cs1 3.292 1_555 1_555
O3B Cs1 3.287 1_555 1_555
O4B Cs1 3.467 1_555 1_555
O5B Cs1 3.323 1_555 1_555
O6B Cs1 3.325 1_555 1_555
C1B O1B 1.411 1_555 1_555
C13B O1B 1.399 1_555 1_555
C2B O2B 1.421 1_555 1_555
C3B O2B 1.417 1_555 1_555
C4B O3B 1.422 1_555 1_555
C5B O3B 1.424 1_555 1_555
C6B O4B 1.412 1_555 1_555
C7B O4B 1.413 1_555 1_555
C8B O5B 1.392 1_555 1_555
C9B O5B 1.463 1_555 1_555
C10B O6B 1.353 1_555 1_555
C12B O6B 1.415 1_555 1_555
H1B C1B 1.032 1_555 1_555
H2B C1B 0.852 1_555 1_555
H25B C13B 0.976 1_555 1_555
H26B C13B 0.945 1_555 1_555
H3B C2B 0.810 1_555 1_555
H4B C2B 1.034 1_555 1_555
H5B C3B 1.051 1_555 1_555
H6B C3B 0.929 1_555 1_555
H7B C4B 0.921 1_555 1_555
H8B C4B 1.011 1_555 1_555
H9B C5B 0.906 1_555 1_555
H10B C5B 1.017 1_555 1_555
H11B C6B 0.933 1_555 1_555
H12B C6B 0.840 1_555 1_555
H13B C7B 0.901 1_555 1_555
H14B C7B 0.792 1_555 1_555
H15B C8B 0.896 1_555 1_555
H16B C8B 0.943 1_555 1_555
H17B C9B 0.938 1_555 1_555
H18B C9B 0.938 1_555 1_555
H19B C10B 0.957 1_555 1_555
H20B C10B 0.946 1_555 1_555
H23B C12B 0.945 1_555 1_555
H24B C12B 1.029 1_555 1_555
C3 C4 1.505 1_555 1_555
C5 C6 1.477 1_555 1_555
C7 C8 1.482 1_555 1_555
C9 C10 1.404 1_555 1_555
C12 C13 1.471 1_555 1_555
C1B C2B 1.475 1_555 1_555
C13B C12B 1.471 1_555 1_555
C3B C4B 1.505 1_555 1_555
C5B C6B 1.477 1_555 1_555
C7B C8B 1.482 1_555 1_555
C9B C10B 1.404 1_555 1_555
#END

data_CSD_CIF_FABMEA01
_audit_creation_date 1994-05-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABMEA01
_chemical_formula_sum 'C20 H40 Na1 O10 Rb1'
_chemical_formula_moiety
;
C20 H40 O10 Rb1 1+,Na1 1-
;
_journal_coden_Cambridge 4
_journal_volume 115
_journal_year 1993
_journal_page_first 9542
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"J.L.Eglin"
"S.Z.Huang"
"L.E.H.McMills"
"J.L.Dye"
_chemical_name_systematic
;
(1,4,7,10,13,16-Hexaoxacyclo-octadecane)-(1,4,7,10-tetraoxacyclododecane)-rubi
dium sodide
;
_cell_volume   3191.918
_exptl_crystal_colour 'bright green'
_exptl_special_details
;
orthorhombic polymorph

;
_diffrn_ambient_temperature 180
_refine_special_details
;
The 12-crown-4 ligand is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 x,1/2-y,z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-1/2-z
7 -x,-1/2+y,-z
8 -1/2+x,y,-1/2-z
_cell_length_a 13.989(5)
_cell_length_b 13.677(14)
_cell_length_c 16.683(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.73
H 0.23
Na 0.97
O 0.68
Rb 2.06
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb 0.3930(1) 0.25000 0.35033(8)
Na1 Na 0.1019(6) 0.75000 0.3595(4)
O1 O 0.5803(6) 0.25000 0.4434(5)
O2 O 0.5076(4) 0.0667(5) 0.3872(5)
O3 O 0.4262(5) 0.0756(6) 0.2349(5)
O4 O 0.3476(6) 0.25000 0.1765(6)
O5 O 0.2055(4) 0.3545(5) 0.3433(4)
O6 O 0.2951(5) 0.3518(6) 0.4968(5)
C1 C 0.5781(7) 0.1645(9) 0.4916(6)
C2 C 0.5873(7) 0.0769(9) 0.4386(7)
C3 C 0.518(1) -0.0084(9) 0.3293(9)
C4 C 0.431(1) -0.015(1) 0.279(1)
C5 C 0.350(1) 0.075(1) 0.1795(9)
C6 C 0.358(1) 0.162(1) 0.1266(7)
C7? C 0.151(1) 0.396(1) 0.400(1)
C8 C 0.215(2) 0.437(2) 0.414(1)
C9 C 0.222(2) 0.383(2) 0.499(2)
C10? C 0.228(2) 0.440(2) 0.457(1)
C11 C 0.302(1) 0.260(6) 0.574(1)
C12? C 0.246(1) 0.326(1) 0.561(1)
C13? C 0.136(1) 0.278(1) 0.2907(7)
C14 C 0.125(1) 0.312(1) 0.344(1)
H1 H 0.63000 0.16410 0.52860
H2 H 0.51980 0.15950 0.51950
H3 H 0.59410 0.01790 0.46890
H4 H 0.64430 0.08250 0.40510
H5 H 0.57260 0.00560 0.29570
H6 H 0.52960 -0.06930 0.35550
H7 H 0.37680 -0.02390 0.31140
H8 H 0.43660 -0.06960 0.24270
H9 H 0.35450 0.01820 0.14590
H10 H 0.29120 0.07610 0.20570
H11 H 0.30850 0.16320 0.08640
H12 H 0.41820 0.16550 0.09960
H13 H 0.27050 0.47910 0.40520
H14 H 0.16010 0.48400 0.41240
H15 H 0.17370 0.32920 0.50640
H16 H 0.21290 0.42240 0.54790
H17 H 0.33440 0.20370 0.56810
H18? H 0.32390 0.28810 0.62970
H19 H 0.10930 0.29390 0.40390
H20 H 0.07210 0.35460 0.33180
O2B O 0.5076(4) 0.4333(5) 0.3872(5)
C2B C 0.5873(7) 0.4231(9) 0.4386(7)
C1B C 0.5781(7) 0.3355(9) 0.4916(6)
H1B H 0.63000 0.33590 0.52860
H2B H 0.51980 0.34050 0.51950
H3B H 0.59410 0.48210 0.46890
H4B H 0.64430 0.41750 0.40510
C3B C 0.518(1) 0.5084(9) 0.3293(9)
C4B C 0.431(1) 0.515(1) 0.279(1)
O3B O 0.4262(5) 0.4244(6) 0.2349(5)
O5B O 0.2055(4) 0.1455(5) 0.3433(4)
C8B C 0.215(2) 0.063(2) 0.414(1)
C9B C 0.222(2) 0.117(2) 0.499(2)
O6B O 0.2951(5) 0.1482(6) 0.4968(5)
C11B C 0.302(1) 0.240(6) 0.574(1)
H17B H 0.33440 0.29630 0.56810
H15B H 0.17370 0.17080 0.50640
H16B H 0.21290 0.07760 0.54790
H13B H 0.27050 0.02090 0.40520
H14B H 0.16010 0.01600 0.41240
C14B C 0.125(1) 0.188(1) 0.344(1)
H19B H 0.10930 0.20610 0.40390
H20B H 0.07210 0.14540 0.33180
C6B C 0.358(1) 0.338(1) 0.1266(7)
C5B C 0.350(1) 0.425(1) 0.1795(9)
H9B H 0.35450 0.48180 0.14590
H10B H 0.29120 0.42390 0.20570
H11B H 0.30850 0.33680 0.08640
H12B H 0.41820 0.33450 0.09960
H7B H 0.37680 0.52390 0.31140
H8B H 0.43660 0.56960 0.24270
H5B H 0.57260 0.49440 0.29570
H6B H 0.52960 0.56930 0.35550
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb1 O1 3.046 1_555 1_555
O1 C1 1.420 1_555 1_555
O2 Rb1 3.039 1_555 1_555
O3 Rb1 3.101 1_555 1_555
O4 Rb1 2.969 1_555 1_555
O5 Rb1 2.989 1_555 1_555
O6 Rb1 3.128 1_555 1_555
C1 C2 1.495 1_555 1_555
C2 O2 1.413 1_555 1_555
C3 O2 1.417 1_555 1_555
C4 O3 1.443 1_555 1_555
C5 O3 1.411 1_555 1_555
C6 O4 1.471 1_555 1_555
C8 O5 1.638 1_555 1_555
C9 O6 1.109 1_555 1_555
C11 O6 1.801 1_555 1_555
C14 O5 1.267 1_555 1_555
H1 C1 0.953 1_555 1_555
H2 C1 0.942 1_555 1_555
H3 C2 0.957 1_555 1_555
H4 C2 0.977 1_555 1_555
H5 C3 0.967 1_555 1_555
H6 C3 0.955 1_555 1_555
H7 C4 0.939 1_555 1_555
H8 C4 0.965 1_555 1_555
H9 C5 0.960 1_555 1_555
H10 C5 0.932 1_555 1_555
H11 C6 0.964 1_555 1_555
H12 C6 0.956 1_555 1_555
H13 C8 0.978 1_555 1_555
H14 C8 1.002 1_555 1_555
H15 C9 1.007 1_555 1_555
H16 C9 0.986 1_555 1_555
H17 C11 0.899 1_555 1_555
H19 C14 1.053 1_555 1_555
H20 C14 0.964 1_555 1_555
O2B Rb1 3.039 1_555 1_555
C2B O2B 1.413 1_555 1_555
C1B O1 1.420 1_555 1_555
H1B C1B 0.953 1_555 1_555
H2B C1B 0.942 1_555 1_555
H3B C2B 0.957 1_555 1_555
H4B C2B 0.977 1_555 1_555
C3B O2B 1.417 1_555 1_555
C4B C3B 1.481 1_555 1_555
O3B Rb1 3.101 1_555 1_555
O5B Rb1 2.989 1_555 1_555
C8B O5B 1.638 1_555 1_555
C9B C8B 1.602 1_555 1_555
O6B Rb1 3.128 1_555 1_555
C11B C11 0.274 1_555 1_555
H17B C11 0.679 1_555 1_555
H15B C9B 1.007 1_555 1_555
H16B C9B 0.986 1_555 1_555
H13B C8B 0.978 1_555 1_555
H14B C8B 1.002 1_555 1_555
C14B C14 1.696 1_555 1_555
H19B C14B 1.053 1_555 1_555
H20B C14B 0.964 1_555 1_555
C6B O4 1.471 1_555 1_555
C5B O3B 1.411 1_555 1_555
H9B C5B 0.960 1_555 1_555
H10B C5B 0.932 1_555 1_555
H11B C6B 0.964 1_555 1_555
H12B C6B 0.956 1_555 1_555
H7B C4B 0.939 1_555 1_555
H8B C4B 0.965 1_555 1_555
H5B C3B 0.967 1_555 1_555
H6B C3B 0.955 1_555 1_555
C3 C4 1.481 1_555 1_555
C5 C6 1.486 1_555 1_555
C8 C9 1.602 1_555 1_555
H17 C11B 0.679 1_555 1_555
C2B C1B 1.495 1_555 1_555
C4B O3B 1.443 1_555 1_555
O5B C14B 1.267 1_555 1_555
C9B O6B 1.109 1_555 1_555
O6B C11B 1.801 1_555 1_555
C11B H17B 0.899 1_555 1_555
C6B C5B 1.486 1_555 1_555
#END

data_CSD_CIF_FABMEA10
_audit_creation_date 1990-01-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FABMEA10
_chemical_formula_sum 'C20 H40 Na1 O10 Rb1'
_chemical_formula_moiety
;
C20 H40 O10 Rb1 1+,Na1 1-
;
_journal_coden_Cambridge 9
_journal_volume 28
_journal_year 1989
_journal_page_first 2132
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"S.B.Dawes"
"D.L.Ward"
"O.Fussa-Rydel"
"Rui-H.Huang"
"J.L.Dye"
_chemical_name_systematic
;
bis(15-Crown-5)-rubidium sodide
;
_cell_volume   1562.403
_exptl_crystal_density_diffrn 1.17
_exptl_special_details
;
monoclinic polymorph

;
_diffrn_ambient_temperature 213
_refine_special_details
;
C8 is disordered over two positions, one site has been suppressed.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,z
8 -1/2+x,-1/2-y,z
_cell_length_a 11.555(3)
_cell_length_b 13.587(3)
_cell_length_c 9.958(2)
_cell_angle_alpha 90
_cell_angle_beta 92.03(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Na 0.97
O 0.68
Rb 2.00
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb 0.50000 0.00000 0.50000
Na1 Na 0.50000 0.50000 0.00000
O1 O 0.4537(6) 0.00000 0.1948(7)
O2 O 0.5015(4) -0.1794(4) 0.3268(5)
O3 O 0.7204(4) -0.1047(4) 0.4366(6)
C1 C 0.3880(7) -0.0891(6) 0.1675(8)
C2 C 0.4714(8) -0.1713(6) 0.1891(8)
C3 C 0.6058(8) -0.2347(6) 0.3525(9)
C4 C 0.7115(7) -0.1780(8) 0.335(1)
C5? C 0.823(1) -0.0331(9) 0.465(1)
C6 C 0.811(1) -0.053(1) 0.370(2)
H1 H 0.365(6) -0.078(5) 0.066(7)
H2 H 0.333(5) -0.081(4) 0.245(6)
H3 H 0.544(7) -0.148(7) 0.134(9)
H4 H 0.437(5) -0.223(4) 0.154(6)
H5 H 0.606(5) -0.281(5) 0.284(6)
H6 H 0.585(5) -0.259(5) 0.439(6)
H7 H 0.708(7) -0.153(7) 0.230(9)
H8 H 0.774(5) -0.209(5) 0.334(6)
H9? H 0.82300 -0.01200 0.55600
H10? H 0.89400 -0.06700 0.44900
H11 H 0.79000 -0.03500 0.28100
H12 H 0.88000 -0.09100 0.37000
O1D O 0.5463(6) 0.00000 0.8052(7)
O2D O 0.4985(4) 0.1794(4) 0.6732(5)
O2B O 0.4985(4) -0.1794(4) 0.6732(5)
O2F O 0.5015(4) 0.1794(4) 0.3268(5)
O3D O 0.2796(4) 0.1047(4) 0.5634(6)
O3B O 0.2796(4) -0.1047(4) 0.5634(6)
O3F O 0.7204(4) 0.1047(4) 0.4366(6)
C1F C 0.3880(7) 0.0891(6) 0.1675(8)
C6F C 0.811(1) 0.053(1) 0.370(2)
C1D C 0.6120(7) 0.0891(6) 0.8325(8)
C1B C 0.6120(7) -0.0891(6) 0.8325(8)
C2D C 0.5286(8) 0.1713(6) 0.8109(8)
C3D C 0.3942(8) 0.2347(6) 0.6475(9)
C2B C 0.5286(8) -0.1713(6) 0.8109(8)
C3B C 0.3942(8) -0.2347(6) 0.6475(9)
C2F C 0.4714(8) 0.1713(6) 0.1891(8)
C3F C 0.6058(8) 0.2347(6) 0.3525(9)
C4D C 0.2885(7) 0.1780(8) 0.665(1)
C6D C 0.189(1) 0.053(1) 0.630(2)
C4B C 0.2885(7) -0.1780(8) 0.665(1)
C6B C 0.189(1) -0.053(1) 0.630(2)
C4F C 0.7115(7) 0.1780(8) 0.335(1)
H1F H 0.365(6) 0.078(5) 0.066(7)
H2F H 0.333(5) 0.081(4) 0.245(6)
H11F H 0.79000 0.03500 0.28100
H12F H 0.88000 0.09100 0.37000
H1D H 0.635(6) 0.078(5) 0.934(7)
H2D H 0.667(5) 0.081(4) 0.755(6)
H1B H 0.635(6) -0.078(5) 0.934(7)
H2B H 0.667(5) -0.081(4) 0.755(6)
H3D H 0.456(7) 0.148(7) 0.866(9)
H4D H 0.563(5) 0.223(4) 0.846(6)
H5D H 0.394(5) 0.281(5) 0.716(6)
H6D H 0.415(5) 0.259(5) 0.561(6)
H3B H 0.456(7) -0.148(7) 0.866(9)
H4B H 0.563(5) -0.223(4) 0.846(6)
H5B H 0.394(5) -0.281(5) 0.716(6)
H6B H 0.415(5) -0.259(5) 0.561(6)
H3F H 0.544(7) 0.148(7) 0.134(9)
H4F H 0.437(5) 0.223(4) 0.154(6)
H5F H 0.606(5) 0.281(5) 0.284(6)
H6F H 0.585(5) 0.259(5) 0.439(6)
H7D H 0.292(7) 0.153(7) 0.770(9)
H8D H 0.226(5) 0.209(5) 0.666(6)
H11D H 0.21000 0.03500 0.71900
H12D H 0.12000 0.09100 0.63000
H7B H 0.292(7) -0.153(7) 0.770(9)
H8B H 0.226(5) -0.209(5) 0.666(6)
H11B H 0.21000 -0.03500 0.71900
H12B H 0.12000 -0.09100 0.63000
H7F H 0.708(7) 0.153(7) 0.230(9)
H8F H 0.774(5) 0.209(5) 0.334(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb1 O1 3.067 1_555 1_555
O1 C1 1.450 1_555 1_555
O2 Rb1 2.986 1_555 1_555
O3 Rb1 3.004 1_555 1_555
C1 C2 1.486 1_555 1_555
C2 O2 1.407 1_555 1_555
C3 O2 1.436 1_555 1_555
C4 O3 1.421 1_555 1_555
C6 O3 1.442 1_555 1_555
H1 C1 1.047 1_555 1_555
H2 C1 1.023 1_555 1_555
H3 C2 1.067 1_555 1_555
H4 C2 0.874 1_555 1_555
H5 C3 0.928 1_555 1_555
H6 C3 0.961 1_555 1_555
H7 C4 1.099 1_555 1_555
H8 C4 0.836 1_555 1_555
H11 C6 0.943 1_555 1_555
H12 C6 0.950 1_555 1_555
O1D Rb1 3.067 1_555 1_555
O2D Rb1 2.986 1_555 1_555
O2B Rb1 2.986 1_555 1_555
O2F Rb1 2.986 1_555 1_555
O3D Rb1 3.004 1_555 1_555
O3B Rb1 3.004 1_555 1_555
O3F Rb1 3.004 1_555 1_555
C1F O1 1.450 1_555 1_555
C6F C6 1.440 1_555 1_555
C1D O1D 1.450 1_555 1_555
C1B O1D 1.450 1_555 1_555
C2D O2D 1.407 1_555 1_555
C3D O2D 1.436 1_555 1_555
C2B O2B 1.407 1_555 1_555
C3B O2B 1.436 1_555 1_555
C2F O2F 1.407 1_555 1_555
C3F O2F 1.436 1_555 1_555
C4D O3D 1.421 1_555 1_555
C6D O3D 1.442 1_555 1_555
C4B O3B 1.421 1_555 1_555
C6B O3B 1.442 1_555 1_555
C4F O3F 1.421 1_555 1_555
H1F C1F 1.047 1_555 1_555
H2F C1F 1.023 1_555 1_555
H11F C6F 0.943 1_555 1_555
H12F C6F 0.950 1_555 1_555
H1D C1D 1.047 1_555 1_555
H2D C1D 1.023 1_555 1_555
H1B C1B 1.047 1_555 1_555
H2B C1B 1.023 1_555 1_555
H3D C2D 1.067 1_555 1_555
H4D C2D 0.874 1_555 1_555
H5D C3D 0.928 1_555 1_555
H6D C3D 0.961 1_555 1_555
H3B C2B 1.067 1_555 1_555
H4B C2B 0.874 1_555 1_555
H5B C3B 0.928 1_555 1_555
H6B C3B 0.961 1_555 1_555
H3F C2F 1.067 1_555 1_555
H4F C2F 0.874 1_555 1_555
H5F C3F 0.928 1_555 1_555
H6F C3F 0.961 1_555 1_555
H7D C4D 1.099 1_555 1_555
H8D C4D 0.836 1_555 1_555
H11D C6D 0.943 1_555 1_555
H12D C6D 0.950 1_555 1_555
H7B C4B 1.099 1_555 1_555
H8B C4B 0.836 1_555 1_555
H11B C6B 0.943 1_555 1_555
H12B C6B 0.950 1_555 1_555
H7F C4F 1.099 1_555 1_555
H8F C4F 0.836 1_555 1_555
C3 C4 1.460 1_555 1_555
O3F C6F 1.442 1_555 1_555
C1F C2F 1.486 1_555 1_555
C1D C2D 1.486 1_555 1_555
C1B C2B 1.486 1_555 1_555
C3D C4D 1.460 1_555 1_555
C3B C4B 1.460 1_555 1_555
C3F C4F 1.460 1_555 1_555
C6D C6B 1.440 1_555 1_555
#END

data_CSD_CIF_FUJCUI
_audit_creation_date 1988-07-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUJCUI
_database_code_depnum_ccdc_archive 'CCDC 1160900'
_chemical_formula_sum 'C24 H48 Cs2 O12'
_chemical_formula_moiety
;
C24 H48 Cs1 O12 1+,Cs1 1-
;
_journal_coden_Cambridge 4
_journal_volume 109
_journal_year 1987
_journal_page_first 5561
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"D.L.Ward"
"M.E.Kuchenmeister"
"J.L.Dye"
_chemical_name_systematic
;
Cesium-bis(1,4,7,10,13,16-hexaoxacyclo-octadecane-O,O',O'',O''',O'''',O''''') 
ceside
;
_chemical_name_common
;
Cesium-bis(18-crown-6) ceside; Teaching Subset: Fundamental Chemistry
;
_chemical_melting_point 253.15
_cell_volume   8312.732
_exptl_crystal_colour 'bronze'
_exptl_crystal_density_diffrn 1.27
_exptl_special_details
;
Melts with decomposition.
air- and moisture-sensitive

;
_diffrn_ambient_temperature 204
_refine_special_details
;
Large void space, possible disorder.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,y,-1/2-z
7 -1/2-x,-1/2+y,z
8 x,-1/2-y,-1/2+z
_cell_length_a 16.212(8)
_cell_length_b 16.374(6)
_cell_length_c 31.315(14)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cs 2.44
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.34763(4) 0.42001(3) 0.36264(2)
O1 O 0.4636(5) 0.5064(4) 0.4312(2)
O2 O 0.5077(5) 0.5372(4) 0.3433(3)
O3 O 0.3824(5) 0.5604(4) 0.2809(2)
O4 O 0.2260(5) 0.4780(4) 0.2890(2)
O5 O 0.1829(4) 0.5353(3) 0.3710(2)
O6 O 0.3044(5) 0.5816(4) 0.4324(2)
O7 O 0.2389(5) 0.3601(4) 0.4383(2)
O8 O 0.1887(5) 0.2994(4) 0.3561(3)
O9 O 0.3060(5) 0.2581(4) 0.2921(2)
O10 O 0.4609(6) 0.3390(4) 0.2906(3)
O11 O 0.5152(5) 0.3048(4) 0.3755(3)
O12 O 0.3970(5) 0.2826(4) 0.4419(2)
C1 C 0.5458(9) 0.5090(8) 0.4142(5)
C2 C 0.5552(8) 0.5658(7) 0.3771(4)
C3 C 0.5151(7) 0.5891(6) 0.3072(4)
C4 C 0.4660(8) 0.5557(6) 0.2720(4)
C5 C 0.3314(8) 0.5337(6) 0.2461(3)
C6 C 0.2441(9) 0.5365(7) 0.2582(3)
C7 C 0.1442(7) 0.4824(6) 0.3051(4)
C8 C 0.1317(7) 0.5500(6) 0.3357(4)
C9 C 0.1711(7) 0.5952(5) 0.4043(4)
C10 C 0.2213(8) 0.5729(7) 0.4434(3)
C11 C 0.3562(8) 0.5664(6) 0.4688(3)
C12 C 0.4430(9) 0.5756(7) 0.4555(4)
C13 C 0.1575(7) 0.3491(6) 0.4252(4)
C14 C 0.1424(8) 0.2817(6) 0.3936(4)
C15 C 0.1755(7) 0.2393(6) 0.3240(4)
C16 C 0.2221(8) 0.2639(6) 0.2852(3)
C17 C 0.353(1) 0.2775(7) 0.2546(4)
C18 C 0.439(1) 0.2727(7) 0.2649(4)
C19 C 0.5440(9) 0.3389(7) 0.3043(5)
C20 C 0.5597(9) 0.2791(8) 0.3383(5)
C21 C 0.5255(8) 0.2539(7) 0.4097(4)
C22 C 0.4847(8) 0.2837(7) 0.4484(4)
C23 C 0.3549(9) 0.3105(7) 0.4777(3)
C24 C 0.265(1) 0.3028(7) 0.4706(3)
H1 H 0.56300 0.45500 0.40700
H2 H 0.58000 0.53000 0.43600
H3 H 0.54100 0.62100 0.38400
H4 H 0.61100 0.56300 0.36800
H5 H 0.57100 0.59200 0.29900
H6 H 0.49600 0.64200 0.31400
H7 H 0.47700 0.58600 0.24700
H8 H 0.48000 0.50000 0.26700
H9 H 0.34600 0.47900 0.23900
H10 H 0.34000 0.56800 0.22200
H11 H 0.23100 0.58900 0.26900
H12 H 0.21200 0.52500 0.23300
H13 H 0.13100 0.43200 0.31900
H14 H 0.10800 0.49000 0.28200
H15 H 0.14600 0.60100 0.32300
H16 H 0.07600 0.55200 0.34400
H17 H 0.11400 0.59800 0.41100
H18 H 0.18900 0.64700 0.39400
H19 H 0.20800 0.60900 0.46600
H20 H 0.21000 0.51800 0.45200
H21 H 0.34600 0.51300 0.48000
H22 H 0.34500 0.60500 0.49000
H23 H 0.45200 0.62500 0.44000
H24 H 0.47700 0.57600 0.48000
H25 H 0.13800 0.39900 0.41300
H26 H 0.12600 0.33700 0.45000
H27 H 0.15900 0.23100 0.40500
H28 H 0.08500 0.28000 0.38700
H29 H 0.11900 0.23700 0.31700
H30 H 0.19300 0.18700 0.33400
H31 H 0.20700 0.22800 0.26300
H32 H 0.20900 0.31900 0.27800
H33 H 0.33800 0.33000 0.24500
H34 H 0.34100 0.23800 0.23300
H35 H 0.45000 0.22300 0.28000
H36 H 0.47100 0.27400 0.23900
H37 H 0.55800 0.39100 0.31500
H38 H 0.57800 0.32600 0.28100
H39 H 0.53800 0.22800 0.33000
H40 H 0.61700 0.27400 0.34400
H41 H 0.58300 0.24800 0.41500
H42 H 0.50300 0.20200 0.40300
H43 H 0.49900 0.25100 0.47200
H44 H 0.50200 0.33800 0.45400
H45 H 0.37000 0.36500 0.48400
H46 H 0.36900 0.27700 0.50100
H47 H 0.25100 0.24900 0.46200
H48 H 0.23700 0.31500 0.49600
Cs2 Cs 0.35442(8) 0.42456(9) 0.09779(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cs1 O1 3.185 1_555 1_555
O1 C1 1.436 1_555 1_555
O2 Cs1 3.284 1_555 1_555
O3 Cs1 3.486 1_555 1_555
O4 Cs1 3.179 1_555 1_555
O5 Cs1 3.281 1_555 1_555
O6 Cs1 3.502 1_555 1_555
O7 Cs1 3.112 1_555 1_555
O8 Cs1 3.253 1_555 1_555
O9 Cs1 3.516 1_555 1_555
O10 Cs1 3.197 1_555 1_555
O11 Cs1 3.332 1_555 1_555
O12 Cs1 3.444 1_555 1_555
C1 C2 1.496 1_555 1_555
C2 O2 1.390 1_555 1_555
C3 O2 1.419 1_555 1_555
C4 O3 1.386 1_555 1_555
C5 O3 1.436 1_555 1_555
C6 O4 1.391 1_555 1_555
C7 O4 1.421 1_555 1_555
C8 O5 1.403 1_555 1_555
C9 O5 1.444 1_555 1_555
C10 O6 1.398 1_555 1_555
C11 O6 1.438 1_555 1_555
C12 O1 1.405 1_555 1_555
C13 O7 1.394 1_555 1_555
C14 O8 1.424 1_555 1_555
C15 O8 1.423 1_555 1_555
C16 O9 1.381 1_555 1_555
C17 O9 1.435 1_555 1_555
C18 O10 1.397 1_555 1_555
C19 O10 1.414 1_555 1_555
C20 O11 1.433 1_555 1_555
C21 O11 1.367 1_555 1_555
C22 O12 1.436 1_555 1_555
C23 O12 1.390 1_555 1_555
C24 O7 1.443 1_555 1_555
H1 C1 0.954 1_555 1_555
H2 C1 0.944 1_555 1_555
H3 C2 0.957 1_555 1_555
H4 C2 0.950 1_555 1_555
H5 C3 0.943 1_555 1_555
H6 C3 0.944 1_555 1_555
H7 C4 0.944 1_555 1_555
H8 C4 0.953 1_555 1_555
H9 C5 0.953 1_555 1_555
H10 C5 0.951 1_555 1_555
H11 C6 0.948 1_555 1_555
H12 C6 0.964 1_555 1_555
H13 C7 0.957 1_555 1_555
H14 C7 0.940 1_555 1_555
H15 C8 0.954 1_555 1_555
H16 C8 0.940 1_555 1_555
H17 C9 0.950 1_555 1_555
H18 C9 0.953 1_555 1_555
H19 C10 0.947 1_555 1_555
H20 C10 0.956 1_555 1_555
H21 C11 0.956 1_555 1_555
H22 C11 0.934 1_555 1_555
H23 C12 0.955 1_555 1_555
H24 C12 0.945 1_555 1_555
H25 C13 0.956 1_555 1_555
H26 C13 0.950 1_555 1_555
H27 C14 0.943 1_555 1_555
H28 C14 0.954 1_555 1_555
H29 C15 0.943 1_555 1_555
H30 C15 0.955 1_555 1_555
H31 C16 0.943 1_555 1_555
H32 C16 0.954 1_555 1_555
H33 C17 0.943 1_555 1_555
H34 C17 0.956 1_555 1_555
H35 C18 0.958 1_555 1_555
H36 C18 0.963 1_555 1_555
H37 C19 0.944 1_555 1_555
H38 C19 0.939 1_555 1_555
H39 C20 0.944 1_555 1_555
H40 C20 0.950 1_555 1_555
H41 C21 0.952 1_555 1_555
H42 C21 0.948 1_555 1_555
H43 C22 0.942 1_555 1_555
H44 C22 0.949 1_555 1_555
H45 C23 0.946 1_555 1_555
H46 C23 0.941 1_555 1_555
H47 C24 0.949 1_555 1_555
H48 C24 0.937 1_555 1_555
C3 C4 1.466 1_555 1_555
C5 C6 1.466 1_555 1_555
C7 C8 1.478 1_555 1_555
C9 C10 1.515 1_555 1_555
C11 C12 1.475 1_555 1_555
C13 C14 1.502 1_555 1_555
C15 C16 1.486 1_555 1_555
C17 C18 1.433 1_555 1_555
C19 C20 1.469 1_555 1_555
C21 C22 1.464 1_555 1_555
C23 C24 1.480 1_555 1_555
#END

data_CSD_CIF_FUJDAP
_audit_creation_date 1988-07-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FUJDAP
_database_code_depnum_ccdc_archive 'CCDC 1160901'
_chemical_formula_sum 'C18 H36 Cs2 N2 O6'
_chemical_formula_moiety
;
C18 H36 Cs1 N2 O6 1+,Cs1 1-
;
_journal_coden_Cambridge 4
_journal_volume 109
_journal_year 1987
_journal_page_first 5561
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"D.L.Ward"
"M.E.Kuchenmeister"
"J.L.Dye"
_chemical_name_systematic
;
Cesium-(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo(8.8.8)hexacosane-O,O',O'',O'
'',O'''',O''''',N,N') ceside
;
_chemical_name_common
;
Cesium-(cryptand(2.2.2)) ceside
;
_chemical_melting_point 253.15
_cell_volume   3227.689
_exptl_crystal_colour 'bronze'
_exptl_crystal_density_diffrn 1.32
_exptl_special_details
;
Melts with decomposition.
air- and moisture-sensitive

;
_diffrn_ambient_temperature 206
_refine_special_details
;
Large void space, possible disorder.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.057
_refine_ls_wR_factor_gt 0.057
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 13.371(2)
_cell_length_b 11.252(2)
_cell_length_c 21.529(3)
_cell_angle_alpha 90
_cell_angle_beta 94.80(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cs 2.01
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.2363(1) 0.0587(2) 0.58667(7)
O1 O 0.345(1) 0.276(1) 0.6304(7)
O2 O 0.459(1) 0.063(2) 0.5946(7)
O3 O 0.220(1) -0.136(1) 0.6801(7)
O4 O 0.082(1) 0.066(2) 0.6780(6)
O5 O 0.114(1) 0.155(2) 0.4818(7)
O6 O 0.194(1) -0.081(1) 0.4703(6)
N1 N 0.117(1) 0.290(2) 0.6012(8)
N2 N 0.345(2) -0.178(2) 0.5732(9)
C1 C 0.187(1) 0.379(2) 0.629(1)
C2 C 0.293(2) 0.376(2) 0.608(1)
C3 C 0.444(2) 0.270(2) 0.615(1)
C4 C 0.490(2) 0.158(2) 0.635(1)
C5 C 0.496(2) -0.048(2) 0.612(1)
C6 C 0.453(2) -0.146(2) 0.571(1)
C7 C 0.332(2) -0.254(2) 0.625(1)
C8 C 0.232(2) -0.248(2) 0.649(1)
C9 C 0.130(2) -0.132(2) 0.708(1)
C10 C 0.107(2) -0.006(2) 0.7288(9)
C11 C 0.068(2) 0.190(3) 0.696(1)
C12 C 0.040(2) 0.263(2) 0.641(1)
C13 C 0.082(2) 0.336(2) 0.538(1)
C14 C 0.038(2) 0.239(2) 0.495(1)
C15 C 0.082(2) 0.077(3) 0.432(1)
C16 C 0.172(2) -0.002(2) 0.4214(9)
C17 C 0.279(2) -0.149(2) 0.461(1)
C18 C 0.304(2) -0.231(2) 0.513(1)
H1 H 0.19200 0.36500 0.67200
H2 H 0.15900 0.45600 0.62000
H3 H 0.28800 0.37200 0.56300
H4 H 0.32900 0.44600 0.62100
H5 H 0.48200 0.33400 0.63300
H6 H 0.44400 0.27400 0.57100
H7 H 0.56100 0.16400 0.63700
H8 H 0.46900 0.14200 0.67500
H9 H 0.47500 -0.06500 0.65200
H10 H 0.56700 -0.05200 0.61400
H11 H 0.45800 -0.11500 0.53100
H12 H 0.49200 -0.21700 0.57600
H13 H 0.38000 -0.23000 0.65700
H14 H 0.34400 -0.33400 0.61300
H15 H 0.18400 -0.25200 0.61400
H16 H 0.22200 -0.31200 0.67700
H17 H 0.13300 -0.18400 0.74300
H18 H 0.07600 -0.15400 0.67900
H19 H 0.05300 -0.00800 0.75500
H20 H 0.16600 0.02300 0.75200
H21 H 0.12900 0.22100 0.71500
H22 H 0.01800 0.19400 0.72400
H23 H -0.01100 0.22000 0.61700
H24 H 0.01300 0.33600 0.65400
H25 H 0.13500 0.37400 0.51900
H26 H 0.03100 0.39100 0.54400
H27 H -0.01400 0.19900 0.51500
H28 H 0.01200 0.27300 0.45700
H29 H 0.05900 0.12100 0.39600
H30 H 0.02900 0.02700 0.44400
H31 H 0.15600 -0.04400 0.38400
H32 H 0.22800 0.04800 0.41700
H33 H 0.33300 -0.09600 0.45800
H34 H 0.26700 -0.19300 0.42400
H35 H 0.24700 -0.27800 0.51900
H36 H 0.35700 -0.28100 0.50100
Cs2 Cs 0.7442(2) 0.0689(3) 0.8196(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cs1 O1 2.958 1_555 1_555
O1 C2 1.388 1_555 1_555
O2 Cs1 2.969 1_555 1_555
O3 Cs1 2.994 1_555 1_555
O4 Cs1 2.968 1_555 1_555
O5 Cs1 2.886 1_555 1_555
O6 Cs1 2.972 1_555 1_555
N1 Cs1 3.082 1_555 1_555
N2 Cs1 3.059 1_555 1_555
C1 N1 1.464 1_555 1_555
C2 C1 1.524 1_555 1_555
C3 O1 1.393 1_555 1_555
C4 O2 1.418 1_555 1_555
C5 O2 1.383 1_555 1_555
C6 N2 1.493 1_555 1_555
C7 N2 1.427 1_555 1_555
C8 O3 1.442 1_555 1_555
C9 O3 1.390 1_555 1_555
C10 O4 1.379 1_555 1_555
C11 O4 1.464 1_555 1_555
C12 N1 1.426 1_555 1_555
C13 N1 1.494 1_555 1_555
C14 O5 1.434 1_555 1_555
C15 O5 1.423 1_555 1_555
C16 O6 1.390 1_555 1_555
C17 O6 1.398 1_555 1_555
C18 N2 1.489 1_555 1_555
H1 C1 0.936 1_555 1_555
H2 C1 0.957 1_555 1_555
H3 C2 0.967 1_555 1_555
H4 C2 0.953 1_555 1_555
H5 C3 0.945 1_555 1_555
H6 C3 0.948 1_555 1_555
H7 C4 0.949 1_555 1_555
H8 C4 0.945 1_555 1_555
H9 C5 0.947 1_555 1_555
H10 C5 0.948 1_555 1_555
H11 C6 0.937 1_555 1_555
H12 C6 0.955 1_555 1_555
H13 C7 0.941 1_555 1_555
H14 C7 0.954 1_555 1_555
H15 C8 0.949 1_555 1_555
H16 C8 0.956 1_555 1_555
H17 C9 0.952 1_555 1_555
H18 C9 0.947 1_555 1_555
H19 C10 0.953 1_555 1_555
H20 C10 0.955 1_555 1_555
H21 C11 0.948 1_555 1_555
H22 C11 0.938 1_555 1_555
H23 C12 0.952 1_555 1_555
H24 C12 0.949 1_555 1_555
H25 C13 0.949 1_555 1_555
H26 C13 0.938 1_555 1_555
H27 C14 0.960 1_555 1_555
H28 C14 0.943 1_555 1_555
H29 C15 0.949 1_555 1_555
H30 C15 0.957 1_555 1_555
H31 C16 0.943 1_555 1_555
H32 C16 0.948 1_555 1_555
H33 C17 0.943 1_555 1_555
H34 C17 0.940 1_555 1_555
H35 C18 0.945 1_555 1_555
H36 C18 0.957 1_555 1_555
C3 C4 1.452 1_555 1_555
C5 C6 1.497 1_555 1_555
C7 C8 1.475 1_555 1_555
C9 C10 1.526 1_555 1_555
C11 C12 1.464 1_555 1_555
C13 C14 1.518 1_555 1_555
C15 C16 1.529 1_555 1_555
C17 C18 1.468 1_555 1_555
#END

data_CSD_CIF_HAGNOT
_audit_creation_date 2003-08-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAGNOT
_database_code_depnum_ccdc_archive 'CCDC 210705'
_chemical_formula_sum 'C40 H102 Ba2 N20 Na2'
_chemical_formula_moiety
;
2(C18 H41 Ba1 N8 1+),Na2 2-,4(C1 H5 N1)
;
_journal_coden_Cambridge 4
_journal_volume 125
_journal_year 2003
_journal_page_first 2259
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.Y.Redko"
"R.H.Huang"
"J.E.Jackson"
"J.F.Harrison"
"J.L.Dye"
_chemical_name_systematic
;
bis((1,4,7,10,13,16,21,24-Octa-azabicyclo(8.8.8)hexacosanide)-barium) 
disodide aminomethane solvate
;
_chemical_name_common
;
bis((Pentahydrogenocta-aza(2.2.2)cryptide)-barium) disodide aminomethane 
solvate
;
_chemical_melting_point 249.15
_cell_volume   6279.667
_exptl_crystal_colour 'bronze'
_exptl_special_details
;
heat-sensitive
Given dx 1.220 and fw 1153.84 are based on a hydrogen count of 72 and do not 
take into account the 10 azaprotons and H atoms on the solvent molecules 
which have not been refined
;
_exptl_crystal_preparation 'aminomethane/diethyl ether'
_diffrn_ambient_temperature 173
_refine_special_details
;
One solvent molecule has an unrealistic C-N bond length (2.183) and has been 
suppressed.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0723
_refine_ls_wR_factor_gt 0.0723
loop_
_citation_database_id_CSD
_citation_special_details
HAGNOT01 "is a reinterpretation of this cif"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 17.746(4)
_cell_length_b 10.375(2)
_cell_length_c 34.116(7)
_cell_angle_alpha 90
_cell_angle_beta 91.29(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ba 2.08
N 0.68
Na 1.89
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1 Ba 0.3934(1) 0.0199(1) 0.3354(1)
Ba2 Ba 0.1564(1) 0.4758(1) 0.0947(1)
Na1 Na 0.0778(8) 0.1904(17) 0.4105(5)
Na2 Na -0.0280(7) 0.1962(14) 0.5184(4)
N1 N 0.3832(9) -0.1752(15) 0.2722(4)
C1 C 0.3311(18) -0.275(2) 0.2750(7)
C2 C 0.3373(18) -0.328(2) 0.3174(9)
N2 N 0.3266(7) -0.2304(13) 0.3447(4)
C3 C 0.3163(11) -0.283(2) 0.3847(6)
C4 C 0.3021(14) -0.181(2) 0.4174(5)
N3 N 0.3714(15) -0.084(2) 0.4172(7)
C5 C 0.3446(15) 0.0265(19) 0.4468(7)
C6 C 0.4078(16) 0.124(2) 0.4431(6)
N4 N 0.3980(13) 0.203(2) 0.4092(5)
C7 C 0.3349(19) 0.288(2) 0.4045(7)
C8 C 0.3098(10) 0.3386(19) 0.3625(6)
N5 N 0.2919(10) 0.2374(19) 0.3428(6)
C9 C 0.277(3) 0.289(3) 0.2996(9)
C10 C 0.2604(14) 0.1868(18) 0.2707(7)
N6 N 0.3047(11) 0.074(2) 0.2737(6)
C11 C 0.3058(17) -0.010(3) 0.2380(8)
C12 C 0.3669(14) -0.098(3) 0.2348(8)
C13 C 0.5338(16) -0.132(3) 0.2632(9)
C14 C 0.4646(18) -0.230(3) 0.2627(8)
N7 N 0.5348(13) -0.072(2) 0.3051(8)
C15 C 0.5956(16) 0.034(3) 0.2985(9)
C16 C 0.6054(13) 0.091(3) 0.3407(11)
N8 N 0.5301(11) 0.163(2) 0.3541(6)
C17 C 0.5419(14) 0.223(3) 0.3877(6)
C18 C 0.4751(13) 0.285(2) 0.4035(6)
N9 N 0.1473(9) 0.2869(19) 0.0273(5)
C19 C 0.1438(13) 0.349(3) -0.0114(8)
C20 C 0.1962(17) 0.474(3) -0.0125(8)
N10 N 0.1892(7) 0.5701(15) 0.0142(4)
C21 C 0.2459(13) 0.672(3) 0.0141(9)
C22 C 0.2263(16) 0.779(3) 0.0393(6)
N11 N 0.2408(7) 0.7240(13) 0.0820(4)
C23 C 0.2135(11) 0.824(2) 0.1121(6)
C24 C 0.2158(9) 0.764(2) 0.1529(6)
N12 N 0.1519(9) 0.6638(16) 0.1630(5)
C25 C 0.1800(16) 0.587(2) 0.1953(6)
C26 C 0.2534(18) 0.504(3) 0.1888(10)
N13 N 0.2390(14) 0.4205(18) 0.1579(5)
C27 C 0.310(2) 0.340(3) 0.1545(8)
C28 C 0.287(3) 0.224(3) 0.1276(8)
N14 N 0.2699(12) 0.2682(19) 0.0897(5)
C29 C 0.2371(14) 0.159(3) 0.0577(7)
C30 C 0.2158(11) 0.202(2) 0.0224(7)
C31 C 0.0882(17) 0.200(3) 0.0279(10)
C32 C 0.0112(12) 0.286(2) 0.0337(7)
N15 N 0.0161(11) 0.336(2) 0.0789(6)
C33 C -0.0518(13) 0.392(2) 0.0884(6)
C34 C -0.0460(13) 0.466(3) 0.1258(8)
N16 N 0.0101(10) 0.5631(18) 0.1283(4)
C35 C 0.0215(15) 0.638(2) 0.1639(6)
C36 C 0.0833(9) 0.728(2) 0.1643(6)
N17 N 0.4467(16) 0.247(3) 0.2655(6)
C37 C 0.4403(16) 0.374(3) 0.2496(11)
N18 N 0.1168(9) 0.923(2) 0.2922(6)
C38 C 0.1881(16) 0.944(3) 0.3180(9)
N19 N 0.1011(18) 0.262(3) 0.1669(9)
C39 C 0.116(3) 0.110(3) 0.1765(10)
N20? N 0.3691(15) 0.561(3) 0.1091(10)
C40? C 0.488(6) 0.587(6) 0.125(2)
H1 H 0.34240 -0.34290 0.25630
H2 H 0.28050 -0.24390 0.26940
H3 H 0.29970 -0.39450 0.32090
H4 H 0.38660 -0.36630 0.32170
H5 H 0.36090 -0.33220 0.39200
H6 H 0.27400 -0.34220 0.38380
H7 H 0.29890 -0.22270 0.44270
H8 H 0.25540 -0.13520 0.41200
H9 H 0.29630 0.06260 0.43860
H10 H 0.34130 -0.00570 0.47340
H11 H 0.40950 0.17860 0.46620
H12 H 0.45550 0.07920 0.44170
H13 H 0.34500 0.36290 0.42080
H14 H 0.29170 0.24450 0.41550
H15 H 0.26710 0.39640 0.36430
H16 H 0.35090 0.38410 0.35030
H17 H 0.23410 0.34810 0.29990
H18 H 0.32020 0.33730 0.29130
H19 H 0.20790 0.16220 0.27290
H20 H 0.26650 0.22270 0.24480
H21 H 0.25930 -0.05950 0.23700
H22 H 0.30550 0.04530 0.21510
H23 H 0.41180 -0.05040 0.22810
H24 H 0.35580 -0.15770 0.21350
H25 H 0.52660 -0.06600 0.24330
H26 H 0.58060 -0.17710 0.25840
H27 H 0.47610 -0.29810 0.28140
H28 H 0.46160 -0.26970 0.23690
H29 H 0.64230 -0.00270 0.28940
H30 H 0.57790 0.09890 0.28000
H31 H 0.64690 0.15240 0.34110
H32 H 0.61780 0.02260 0.35900
H33 H 0.58050 0.28780 0.38410
H34 H 0.56120 0.16140 0.40680
H35 H 0.46280 0.35760 0.38650
H36 H 0.48950 0.32060 0.42890
H37 H 0.09220 0.37300 -0.01770
H38 H 0.16000 0.28780 -0.03110
H39 H 0.24800 0.44400 -0.01070
H40 H 0.18930 0.51210 -0.03820
H41 H 0.29410 0.63720 0.02270
H42 H 0.25120 0.70400 -0.01250
H43 H 0.17390 0.80290 0.03540
H44 H 0.25790 0.85300 0.03450
H45 H 0.24570 0.89940 0.11160
H46 H 0.16250 0.85050 0.10530
H47 H 0.21400 0.83360 0.17190
H48 H 0.26410 0.72160 0.15660
H49 H 0.14020 0.52870 0.20290
H50 H 0.18980 0.64430 0.21730
H51 H 0.29530 0.56050 0.18270
H52 H 0.26650 0.45630 0.21240
H53 H 0.35010 0.38990 0.14280
H54 H 0.32760 0.31010 0.18010
H55 H 0.32750 0.16150 0.12680
H56 H 0.24290 0.18110 0.13810
H57 H 0.27590 0.09420 0.05430
H58 H 0.19430 0.11610 0.06920
H59 H 0.20360 0.13060 0.00520
H60 H 0.25630 0.25140 0.01100
H61 H 0.09510 0.13970 0.04940
H62 H 0.08510 0.15200 0.00350
H63 H 0.00990 0.35870 0.01570
H64 H -0.03340 0.23410 0.02910
H65 H -0.08980 0.32580 0.09090
H66 H -0.06790 0.44980 0.06740
H67 H -0.09440 0.50650 0.13020
H68 H -0.03690 0.40550 0.14700
H69 H 0.02880 0.57920 0.18560
H70 H -0.02440 0.68630 0.16860
H71 H 0.07840 0.78510 0.14200
H72 H 0.08190 0.77960 0.18790
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ba1 N1 2.960 1_555 1_555
Ba2 N9 3.023 1_555 1_555
Na1 Na2 4.170 1_555 1_555
N1 C1 1.393 1_555 1_555
C1 C2 1.549 1_555 1_555
C2 N2 1.392 1_555 1_555
N2 Ba1 2.875 1_555 1_555
C3 N2 1.485 1_555 1_555
C4 C3 1.562 1_555 1_555
N3 Ba1 3.025 1_555 1_555
C5 N3 1.607 1_555 1_555
C6 C5 1.518 1_555 1_555
N4 Ba1 3.154 1_555 1_555
C7 N4 1.432 1_555 1_555
C8 C7 1.581 1_555 1_555
N5 Ba1 2.902 1_555 1_555
C9 N5 1.585 1_555 1_555
C10 C9 1.473 1_555 1_555
N6 Ba1 2.660 1_555 1_555
C11 N6 1.498 1_555 1_555
C12 N1 1.529 1_555 1_555
C13 C14 1.594 1_555 1_555
C14 N1 1.592 1_555 1_555
N7 Ba1 2.897 1_555 1_555
C15 N7 1.561 1_555 1_555
C16 C15 1.563 1_555 1_555
N8 Ba1 2.903 1_555 1_555
C17 N8 1.317 1_555 1_555
C18 N4 1.627 1_555 1_555
N9 C19 1.469 1_555 1_555
C19 C20 1.597 1_555 1_555
C20 N10 1.358 1_555 1_555
N10 Ba2 2.985 1_555 1_555
C21 N10 1.460 1_555 1_555
C22 C21 1.451 1_555 1_555
N11 Ba2 3.015 1_555 1_555
C23 N11 1.545 1_555 1_555
C24 C23 1.524 1_555 1_555
N12 Ba2 3.041 1_555 1_555
C25 N12 1.440 1_555 1_555
C26 C25 1.581 1_555 1_555
N13 Ba2 2.643 1_555 1_555
C27 N13 1.518 1_555 1_555
C28 C27 1.562 1_555 1_555
N14 Ba2 2.956 1_555 1_555
C29 N14 1.669 1_555 1_555
C30 N9 1.513 1_555 1_555
C31 N9 1.384 1_555 1_555
C32 C31 1.648 1_555 1_555
N15 Ba2 2.921 1_555 1_555
C33 N15 1.383 1_555 1_555
C34 C33 1.491 1_555 1_555
N16 Ba2 3.001 1_555 1_555
C35 N16 1.452 1_555 1_555
C36 N12 1.389 1_555 1_555
N17 C37 1.428 1_555 1_555
N18 C38 1.540 1_555 1_555
N19 C39 1.631 1_555 1_555
H1 C1 0.974 1_555 1_555
H2 C1 0.969 1_555 1_555
H3 C2 0.969 1_555 1_555
H4 C2 0.969 1_555 1_555
H5 C3 0.970 1_555 1_555
H6 C3 0.970 1_555 1_555
H7 C4 0.968 1_555 1_555
H8 C4 0.969 1_555 1_555
H9 C5 0.971 1_555 1_555
H10 C5 0.970 1_555 1_555
H11 C6 0.970 1_555 1_555
H12 C6 0.968 1_555 1_555
H13 C7 0.970 1_555 1_555
H14 C7 0.972 1_555 1_555
H15 C8 0.969 1_555 1_555
H16 C8 0.970 1_555 1_555
H17 C9 0.978 1_555 1_555
H18 C9 0.964 1_555 1_555
H19 C10 0.971 1_555 1_555
H20 C10 0.967 1_555 1_555
H21 C11 0.972 1_555 1_555
H22 C11 0.969 1_555 1_555
H23 C12 0.969 1_555 1_555
H24 C12 0.972 1_555 1_555
H25 C13 0.971 1_555 1_555
H26 C13 0.970 1_555 1_555
H27 C14 0.971 1_555 1_555
H28 C14 0.972 1_555 1_555
H29 C15 0.969 1_555 1_555
H30 C15 0.970 1_555 1_555
H31 C16 0.974 1_555 1_555
H32 C16 0.967 1_555 1_555
H33 C17 0.970 1_555 1_555
H34 C17 0.970 1_555 1_555
H35 C18 0.972 1_555 1_555
H36 C18 0.971 1_555 1_555
H37 C19 0.968 1_555 1_555
H38 C19 0.973 1_555 1_555
H39 C20 0.971 1_555 1_555
H40 C20 0.967 1_555 1_555
H41 C21 0.968 1_555 1_555
H42 C21 0.973 1_555 1_555
H43 C22 0.969 1_555 1_555
H44 C22 0.967 1_555 1_555
H45 C23 0.969 1_555 1_555
H46 C23 0.969 1_555 1_555
H47 C24 0.971 1_555 1_555
H48 C24 0.969 1_555 1_555
H49 C25 0.970 1_555 1_555
H50 C25 0.970 1_555 1_555
H51 C26 0.973 1_555 1_555
H52 C26 0.969 1_555 1_555
H53 C27 0.973 1_555 1_555
H54 C27 0.972 1_555 1_555
H55 C28 0.969 1_555 1_555
H56 C28 0.975 1_555 1_555
H57 C29 0.971 1_555 1_555
H58 C29 0.971 1_555 1_555
H59 C30 0.967 1_555 1_555
H60 C30 0.971 1_555 1_555
H61 C31 0.970 1_555 1_555
H62 C31 0.971 1_555 1_555
H63 C32 0.973 1_555 1_555
H64 C32 0.967 1_555 1_555
H65 C33 0.968 1_555 1_555
H66 C33 0.972 1_555 1_555
H67 C34 0.971 1_555 1_555
H68 C34 0.968 1_555 1_555
H69 C35 0.966 1_555 1_555
H70 C35 0.973 1_555 1_555
H71 C36 0.967 1_555 1_555
H72 C36 0.968 1_555 1_555
C4 N3 1.589 1_555 1_555
C6 N4 1.425 1_555 1_555
C8 N5 1.283 1_555 1_555
C10 N6 1.412 1_555 1_555
C11 C12 1.424 1_555 1_555
C13 N7 1.559 1_555 1_555
C16 N8 1.606 1_555 1_555
C17 C18 1.462 1_555 1_555
C22 N11 1.580 1_555 1_555
C24 N12 1.582 1_555 1_555
C26 N13 1.384 1_555 1_555
C28 N14 1.399 1_555 1_555
C29 C30 1.331 1_555 1_555
C32 N15 1.627 1_555 1_555
C34 N16 1.418 1_555 1_555
C35 C36 1.440 1_555 1_555
#END

data_CSD_CIF_HAGNOT01
_audit_creation_date 2008-06-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAGNOT01
_database_code_depnum_ccdc_archive 'CCDC 625620'
_chemical_formula_sum 'C40 H102 Ba2 N20 Na2'
_chemical_formula_moiety
;
2(C18 H41 Ba1 N8 1+),Na2 2-,4(C1 H5 N1)
;
_journal_coden_Cambridge 155
_journal_volume 360
_journal_year 2007
_journal_page_first 4017
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"R.E.Marsh"
"D.A.Clemente"
_chemical_name_systematic
;
bis((1,4,7,10,13,16,21,24-Octa-azabicyclo(8.8.8)hexacosanide)-barium) 
disodide aminomethane solvate
;
_chemical_name_common
;
bis((Pentahydrogenocta-aza(2.2.2)cryptide)-barium) disodide aminomethane 
solvate
;
_cell_volume   6279.667
_exptl_crystal_density_diffrn 1.252
_exptl_special_details
;
authors have reassigned the C and N atoms in one solvent molecule as N and C 
(as compared with the original publication) as this is consistent with the 
intermolecular contacts
;
_diffrn_ambient_temperature 173
loop_
_citation_database_id_CSD
_citation_special_details
HAGNOT "is reinterpreted by this entry"
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.746(4)
_cell_length_b 10.375(2)
_cell_length_c 34.116(7)
_cell_angle_alpha 90
_cell_angle_beta 91.29(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ba 2.04
N 0.68
Na 1.89
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ba1 Ba 0.36850 0.02205 0.12035
N1 N 0.36565 -0.16950 0.05460
N2 N 0.29290 -0.22720 0.13135
H1 H 0.24180 -0.20390 0.12640
N3 N 0.34110 -0.07705 0.20150
H2 H 0.38710 -0.11670 0.20970
N4 N 0.37535 0.20805 0.19095
N5 N 0.26100 0.23460 0.12655
H3 H 0.21690 0.20280 0.13850
N6 N 0.28285 0.07675 0.05790
N7 N 0.51235 -0.06755 0.08840
H4 H 0.52790 -0.12980 0.10740
N8 N 0.50700 0.16350 0.13760
H5 H 0.49910 0.23390 0.12020
C1 C 0.30765 -0.26950 0.06105
C2 C 0.31190 -0.32600 0.10265
C3 C 0.29500 -0.28100 0.17270
C4 C 0.27810 -0.17650 0.20165
C5 C 0.32420 0.02625 0.22965
C6 C 0.38200 0.13750 0.22725
C7 C 0.30955 0.29300 0.19105
C8 C 0.28635 0.33980 0.15240
C9 C 0.24500 0.28250 0.08600
C10 C 0.22520 0.17340 0.05810
C11 C 0.27620 -0.00700 0.02460
C12 C 0.34345 -0.09250 0.01975
C13 C 0.50615 -0.13500 0.04965
C14 C 0.44065 -0.22900 0.04920
C15 C 0.57080 0.03400 0.08635
C16 C 0.57860 0.09950 0.12615
C17 C 0.51535 0.21850 0.17700
C18 C 0.44345 0.29250 0.18780
N9 N 0.42280 0.24250 0.04930
C19 C 0.41215 0.38200 0.03655
N10 N 0.08940 0.91800 0.08360
C20 C 0.15950 0.94150 0.10445
Na1 Na 0.05290 0.19330 0.19605
H6 H 0.31420 -0.33825 0.04220
H7 H 0.25820 -0.23275 0.05640
H8 H 0.27700 -0.39695 0.10465
H9 H 0.36205 -0.35840 0.10820
H10 H 0.34350 -0.31755 0.17830
H11 H 0.25805 -0.34760 0.17465
H12 H 0.27385 -0.21335 0.22760
H13 H 0.23065 -0.13620 0.19465
H14 H 0.27415 0.05930 0.22465
H15 H 0.32600 -0.00890 0.25580
H16 H 0.37475 0.19540 0.24865
H17 H 0.43165 0.10310 0.22970
H18 H 0.32070 0.36615 0.20780
H19 H 0.26770 0.24655 0.20225
H20 H 0.24560 0.40110 0.15500
H21 H 0.32830 0.38400 0.14055
H22 H 0.20330 0.34330 0.08655
H23 H 0.28865 0.32810 0.07660
H24 H 0.17808 0.13449 0.06579
H25 H 0.21811 0.20769 0.03182
H26 H 0.23200 -0.06000 0.02715
H27 H 0.26950 0.04450 0.00135
H28 H 0.38580 -0.03955 0.01260
H29 H 0.33300 -0.15100 -0.00190
H30 H 0.49890 -0.07260 0.02885
H31 H 0.55250 -0.18170 0.04490
H32 H 0.44885 -0.29160 0.06970
H33 H 0.43985 -0.27465 0.02450
H34 H 0.61835 -0.00460 0.07960
H35 H 0.55740 0.09670 0.06650
H36 H 0.61835 0.16330 0.12510
H37 H 0.59285 0.03640 0.14580
H38 H 0.55820 0.27654 0.17795
H39 H 0.52463 0.15003 0.19586
H40 H 0.43385 0.35895 0.16855
H41 H 0.45220 0.33430 0.21270
Na1B Na -0.05290 0.19330 0.30395
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ba1 N1 2.996 1_555 1_555
N1 C1 1.481 1_555 1_555
N2 Ba1 2.941 1_555 1_555
H1 N2 0.950 1_555 1_555
N3 Ba1 3.003 1_555 1_555
H2 N3 0.951 1_555 1_555
N4 Ba1 3.087 1_555 1_555
N5 Ba1 2.927 1_555 1_555
H3 N5 0.950 1_555 1_555
N6 Ba1 2.651 1_555 1_555
N7 Ba1 2.949 1_555 1_555
H4 N7 0.952 1_555 1_555
N8 Ba1 2.911 1_555 1_555
H5 N8 0.950 1_555 1_555
C1 C2 1.536 1_555 1_555
C2 N2 1.462 1_555 1_555
C3 N2 1.517 1_555 1_555
C4 N3 1.521 1_555 1_555
C5 N3 1.474 1_555 1_555
C6 N4 1.441 1_555 1_555
C7 N4 1.463 1_555 1_555
C8 N5 1.467 1_555 1_555
C9 N5 1.491 1_555 1_555
C10 N6 1.433 1_555 1_555
C11 N6 1.433 1_555 1_555
C12 N1 1.478 1_555 1_555
C13 N7 1.498 1_555 1_555
C14 N1 1.482 1_555 1_555
C15 N7 1.481 1_555 1_555
C16 N8 1.493 1_555 1_555
C17 N8 1.465 1_555 1_555
C18 N4 1.499 1_555 1_555
N9 C19 1.522 1_555 1_555
N10 C20 1.440 1_555 1_555
Na1 Na1B 4.170 1_555 1_555
H6 C1 0.969 1_555 1_555
H7 C1 0.967 1_555 1_555
H8 C2 0.965 1_555 1_555
H9 C2 0.966 1_555 1_555
H10 C3 0.956 1_555 1_555
H11 C3 0.956 1_555 1_555
H12 C4 0.969 1_555 1_555
H13 C4 0.965 1_555 1_555
H14 C5 0.964 1_555 1_555
H15 C5 0.964 1_555 1_555
H16 C6 0.956 1_555 1_555
H17 C6 0.953 1_555 1_555
H18 C7 0.968 1_555 1_555
H19 C7 0.971 1_555 1_555
H20 C8 0.969 1_555 1_555
H21 C8 0.970 1_555 1_555
H22 C9 0.973 1_555 1_555
H23 C9 0.968 1_555 1_555
H24 C10 0.970 1_555 1_555
H25 C10 0.970 1_555 1_555
H26 C11 0.963 1_555 1_555
H27 C11 0.962 1_555 1_555
H28 C12 0.967 1_555 1_555
H29 C12 0.971 1_555 1_555
H30 C13 0.967 1_555 1_555
H31 C13 0.971 1_555 1_555
H32 C14 0.963 1_555 1_555
H33 C14 0.966 1_555 1_555
H34 C15 0.967 1_555 1_555
H35 C15 0.965 1_555 1_555
H36 C16 0.969 1_555 1_555
H37 C16 0.967 1_555 1_555
H38 C17 0.970 1_555 1_555
H39 C17 0.970 1_555 1_555
H40 C18 0.965 1_555 1_555
H41 C18 0.963 1_555 1_555
C3 C4 1.501 1_555 1_555
C5 C6 1.548 1_555 1_555
C7 C8 1.456 1_555 1_555
C9 C10 1.515 1_555 1_555
C11 C12 1.499 1_555 1_555
C13 C14 1.517 1_555 1_555
C15 C16 1.522 1_555 1_555
C17 C18 1.541 1_555 1_555
#END

data_CSD_CIF_HESJIY
_audit_creation_date 1995-05-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HESJIY
_database_code_depnum_ccdc_fiz 'CSD 58375'
_chemical_formula_sum 'C34 H30 Li1 P1'
_chemical_formula_moiety
;
C24 H20 P1 1+,C10 H10 Li1 1-
;
_journal_coden_Cambridge 179
_journal_volume 33
_journal_year 1994
_journal_page_first 1744
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"S.Harder"
"M.H.Prosenc"
_chemical_name_systematic
;
Tetraphenylphosphonium bis(η⁵-cyclopentadienyl)-lithium
;
_cell_volume   1307.060
_exptl_crystal_colour 'yellow-brown'
_exptl_crystal_density_diffrn 1.211
_diffrn_ambient_temperature 233
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.046
_refine_ls_wR_factor_gt 0.046
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,-1/2+z
_cell_length_a 10.770(3)
_cell_length_b 6.965(2)
_cell_length_c 17.654(5)
_cell_angle_alpha 90
_cell_angle_beta 99.25(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.30
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.00000 0.00000 0.00000
P1 P 0.50000 1.0611(1) 0.75000
C1 C -0.0532(3) 0.0939(6) 0.1193(2)
C2 C -0.0412(3) 0.2608(5) 0.0782(2)
C3 C -0.1327(3) 0.2525(5) 0.0137(2)
C4 C -0.1965(3) 0.0868(5) 0.0161(2)
C5 C -0.1486(3) -0.0094(5) 0.0799(2)
C6 C 0.6309(2) 1.2130(3) 0.7396(1)
C7 C 0.6154(2) 1.3504(3) 0.6812(1)
C8 C 0.7128(2) 1.4721(3) 0.6723(1)
C9 C 0.8258(2) 1.4597(3) 0.7218(1)
C10 C 0.8414(2) 1.3259(3) 0.7803(1)
C11 C 0.7450(2) 1.2017(3) 0.7896(1)
C12 C 0.5399(2) 0.9057(3) 0.8312(1)
C13 C 0.6412(2) 0.7808(3) 0.8309(1)
C14 C 0.6757(2) 0.6579(3) 0.8917(1)
C15 C 0.6083(2) 0.6570(3) 0.9524(1)
C16 C 0.5062(2) 0.7758(3) 0.9517(1)
C17 C 0.4715(2) 0.9024(3) 0.8913(1)
H1 H -0.00330 0.05680 0.16710
H2 H 0.01890 0.36150 0.09240
H3 H -0.14800 0.34830 -0.02580
H4 H -0.26490 0.04480 -0.02200
H5 H -0.17810 -0.13180 0.09470
H6 H 0.53650 1.35970 0.64730
H7 H 0.70230 1.56450 0.63140
H8 H 0.89340 1.54500 0.71560
H9 H 0.91970 1.31950 0.81500
H10 H 0.75580 1.10810 0.83010
H11 H 0.68670 0.78250 0.78850
H12 H 0.74540 0.57200 0.89170
H13 H 0.63350 0.57360 0.99540
H14 H 0.45840 0.77070 0.99310
H15 H 0.40120 0.98740 0.89060
C1B C 0.0532(3) -0.0939(6) -0.1193(2)
C2B C 0.0412(3) -0.2608(5) -0.0782(2)
C3B C 0.1327(3) -0.2525(5) -0.0137(2)
C4B C 0.1965(3) -0.0868(5) -0.0161(2)
C5B C 0.1486(3) 0.0094(5) -0.0799(2)
H1B H 0.00330 -0.05680 -0.16710
H2B H -0.01890 -0.36150 -0.09240
H3B H 0.14800 -0.34830 0.02580
H4B H 0.26490 -0.04480 0.02200
H5B H 0.17810 0.13180 -0.09470
C6A C 0.3691(2) 1.2130(3) 0.7604(1)
C12A C 0.4601(2) 0.9057(3) 0.6688(1)
C7A C 0.3846(2) 1.3504(3) 0.8188(1)
C11A C 0.2550(2) 1.2017(3) 0.7104(1)
C13A C 0.3588(2) 0.7808(3) 0.6691(1)
C17A C 0.5285(2) 0.9024(3) 0.6087(1)
C8A C 0.2872(2) 1.4721(3) 0.8277(1)
H6A H 0.46350 1.35970 0.85270
C10A C 0.1586(2) 1.3259(3) 0.7197(1)
H10A H 0.24420 1.10810 0.66990
C14A C 0.3243(2) 0.6579(3) 0.6083(1)
H11A H 0.31330 0.78250 0.71150
C16A C 0.4938(2) 0.7758(3) 0.5483(1)
H15A H 0.59880 0.98740 0.60940
C9A C 0.1742(2) 1.4597(3) 0.7782(1)
H7A H 0.29770 1.56450 0.86860
H9A H 0.08030 1.31950 0.68500
C15A C 0.3917(2) 0.6570(3) 0.5476(1)
H12A H 0.25460 0.57200 0.60830
H14A H 0.54160 0.77070 0.50690
H8A H 0.10660 1.54500 0.78440
H13A H 0.36650 0.57360 0.50460
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 C1 2.362 1_555 1_555
P1 C6 1.795 1_555 1_555
C1 C2 1.387 1_555 1_555
C2 Li1 2.366 1_555 1_555
C3 Li1 2.303 1_555 1_555
C4 Li1 2.262 1_555 1_555
C5 Li1 2.298 1_555 1_555
C6 C7 1.397 1_555 1_555
C7 C8 1.377 1_555 1_555
C8 C9 1.382 1_555 1_555
C9 C10 1.381 1_555 1_555
C10 C11 1.381 1_555 1_555
C11 C6 1.395 1_555 1_555
C12 P1 1.793 1_555 1_555
C13 C12 1.396 1_555 1_555
C14 C13 1.376 1_555 1_555
C15 C14 1.388 1_555 1_555
C16 C15 1.375 1_555 1_555
C17 C12 1.386 1_555 1_555
H1 C1 0.960 1_555 1_555
H2 C2 0.960 1_555 1_555
H3 C3 0.960 1_555 1_555
H4 C4 0.960 1_555 1_555
H5 C5 0.961 1_555 1_555
H6 C7 0.960 1_555 1_555
H7 C8 0.960 1_555 1_555
H8 C9 0.959 1_555 1_555
H9 C10 0.960 1_555 1_555
H10 C11 0.961 1_555 1_555
H11 C13 0.958 1_555 1_555
H12 C14 0.960 1_555 1_555
H13 C15 0.960 1_555 1_555
H14 C16 0.960 1_555 1_555
H15 C17 0.960 1_555 1_555
C1B Li1 2.362 1_555 1_555
C2B Li1 2.366 1_555 1_555
C3B Li1 2.303 1_555 1_555
C4B Li1 2.262 1_555 1_555
C5B Li1 2.298 1_555 1_555
H1B C1B 0.960 1_555 1_555
H2B C2B 0.960 1_555 1_555
H3B C3B 0.960 1_555 1_555
H4B C4B 0.960 1_555 1_555
H5B C5B 0.961 1_555 1_555
C6A P1 1.795 1_555 1_555
C12A P1 1.793 1_555 1_555
C7A C6A 1.397 1_555 1_555
C11A C6A 1.395 1_555 1_555
C13A C12A 1.396 1_555 1_555
C17A C12A 1.386 1_555 1_555
C8A C7A 1.377 1_555 1_555
H6A C7A 0.960 1_555 1_555
C10A C11A 1.381 1_555 1_555
H10A C11A 0.961 1_555 1_555
C14A C13A 1.376 1_555 1_555
H11A C13A 0.958 1_555 1_555
C16A C17A 1.388 1_555 1_555
H15A C17A 0.960 1_555 1_555
C9A C8A 1.382 1_555 1_555
H7A C8A 0.960 1_555 1_555
H9A C10A 0.960 1_555 1_555
C15A C14A 1.388 1_555 1_555
H12A C14A 0.960 1_555 1_555
H14A C16A 0.960 1_555 1_555
H8A C9A 0.959 1_555 1_555
H13A C15A 0.960 1_555 1_555
C1 C5 1.352 1_555 1_555
C2 C3 1.382 1_555 1_555
C3 C4 1.347 1_555 1_555
C4 C5 1.340 1_555 1_555
C16 C17 1.388 1_555 1_555
C1B C2B 1.387 1_555 1_555
C1B C5B 1.352 1_555 1_555
C2B C3B 1.382 1_555 1_555
C3B C4B 1.347 1_555 1_555
C4B C5B 1.340 1_555 1_555
C10A C9A 1.381 1_555 1_555
C16A C15A 1.375 1_555 1_555
#END

data_CSD_CIF_IBUTOO
_audit_creation_date 2001-10-05
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IBUTOO
_database_code_depnum_ccdc_archive 'CCDC 169012'
_chemical_formula_sum 'C92 H142 Mo2 N12 Na2 O11'
_chemical_formula_moiety
;
C24 H48 Na1 O6 1+,C60 H78 Mo2 N12 Na1 O3 1-,2(C4 H8 O1)
;
_journal_coden_Cambridge 9
_journal_volume 40
_journal_year 2001
_journal_page_first 3861
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"G.E.Greco"
"R.R.Schrock"
_chemical_name_systematic
;
hexakis(Tetrahydrofuran)-sodium 
bis(μ₂-diazenido)-bis(tris(2-(phenylamino)ethyl)amine)-tris(tetrahydrofuran
;
_cell_volume  14390.173
_exptl_crystal_density_diffrn 1.268
_diffrn_ambient_temperature 183
_refine_special_details
;
The three tetrahydrofuran molecules ligated to Na2 are disordered over two 
sites. The tetrahydrofuran solvent molecule is also disordered.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0544
_refine_ls_wR_factor_gt 0.0544
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3 c'
_symmetry_Int_Tables_number 167
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 y,x,1/2-z
5 -1/3+x,1/3+y,1/3+z
6 -1/3-y,1/3+x-y,1/3+z
7 -1/3-x+y,1/3-x,1/3+z
8 -1/3+y,1/3+x,-1/6-z
9 1/3+x,-1/3+y,-1/3+z
10 1/3+y,-1/3+x,1/6-z
11 -x+y,y,1/2+z
12 x,x-y,1/2+z
13 -1/3+y,1/3-x+y,1/3-z
14 -1/3+x-y,1/3+x,1/3-z
15 -1/3-x+y,1/3+y,-1/6+z
16 -1/3+x,1/3+x-y,-1/6+z
17 1/3-x+y,-1/3+y,1/6+z
18 1/3+x,-1/3+x-y,1/6+z
19 -x,-y,-z
20 y,-x+y,-z
21 x-y,x,-z
22 -y,-x,-1/2+z
23 1/3-x,-1/3-y,-1/3-z
24 1/3+y,-1/3-x+y,-1/3-z
25 1/3+x-y,-1/3+x,-1/3-z
26 1/3-y,-1/3-x,1/6+z
27 -1/3-x,1/3-y,1/3-z
28 -1/3-y,1/3-x,-1/6+z
29 x-y,-y,-1/2-z
30 -x,-x+y,-1/2-z
31 1/3-y,-1/3+x-y,-1/3+z
32 1/3-x+y,-1/3-x,-1/3+z
33 1/3+x-y,-1/3-y,1/6-z
34 1/3-x,-1/3-x+y,1/6-z
35 -1/3+x-y,1/3-y,-1/6-z
36 -1/3-x,1/3-x+y,-1/6-z
_cell_length_a 13.3659(15)
_cell_length_b 13.3659(15)
_cell_length_c 93.012(13)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 6
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.62
H 0.23
Mo 1.47
N 0.68
Na 1.47
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.66670 0.33330 0.027246(10)
Na1 Na 0.66670 0.33330 0.08330
Na2 Na 0.00000 0.00000 0.00000
N1 N 0.66670 0.33330 0.04726(14)
N2 N 0.66670 0.33330 0.06011(15)
N3 N 0.5268(4) 0.3523(4) 0.02374(6)
N4 N 0.66670 0.33330 0.00349(10)
O1 O 0.1392(4) -0.0112(4) 0.01494(5)
O2 O 0.4772(10) 0.1439(10) 0.08330
O3? O 0.33330 0.66670 0.0785(6)
C1 C 0.4591(5) 0.3740(6) 0.03345(8)
C2 C 0.4297(6) 0.3162(7) 0.04649(9)
H1 H 0.45430 0.26390 0.04860
C3 C 0.3634(7) 0.3353(8) 0.05657(10)
H2 H 0.34420 0.29620 0.06530
C4 C 0.3265(7) 0.4127(10) 0.05344(13)
H3 H 0.28320 0.42650 0.06010
C5 C 0.3538(7) 0.4694(8) 0.04048(14)
H4 H 0.32840 0.52110 0.03840
C6 C 0.4194(6) 0.4497(6) 0.03049(9)
H5 H 0.43680 0.48780 0.02170
C7 C 0.5122(6) 0.3760(6) 0.00883(8)
H6 H 0.55700 0.45850 0.00700
H7 H 0.43160 0.35080 0.00700
C8 C 0.6876(6) 0.2402(6) -0.00116(8)
H8 H 0.76980 0.26720 -0.00090
H9 H 0.66060 0.21780 -0.01090
C9 C 0.4280(13) 0.0730(14) 0.07092(14)
C10? C 0.306(3) 0.009(8) 0.0755(5)
C11 C 0.359(6) -0.032(3) 0.0746(3)
C12 C 0.2606(6) 0.0694(6) 0.01408(8)
H10 H 0.27540 0.14760 0.01550
H11 H 0.29020 0.06480 0.00470
C13 C 0.3162(7) 0.0390(8) 0.02534(11)
H12 H 0.34880 -0.00570 0.02140
H13 H 0.37760 0.10800 0.02980
C14 C 0.2296(8) -0.0268(9) 0.03541(10)
H14 H 0.22860 0.02210 0.04310
H15 H 0.24240 -0.08590 0.03960
C15 C 0.1191(6) -0.0801(7) 0.02727(9)
H16 H 0.09640 -0.15870 0.02460
H17 H 0.05810 -0.08160 0.03310
C16? C 0.303(3) 0.556(3) 0.0874(4)
C17? C 0.332(4) 0.603(3) 0.1024(4)
N2I N 0.66663 0.33337 0.106557(150)
N1I N 0.66663 0.33337 0.119407(140)
Mo1I Mo 0.66663 0.33337 0.139421(10)
N3I N 0.685633(400) 0.193467(400) 0.142927(60)
C1I C 0.707333(500) 0.125767(600) 0.133217(80)
C2I C 0.649533(600) 0.096367(700) 0.120177(90)
H1I H 0.59723 0.12097 0.11807
C3I C 0.668633(700) 0.030067(800) 0.110097(100)
H2I H 0.62953 0.01087 0.10137
C4I C 0.746033(700) -0.006833(1000) 0.113227(130)
H3I H 0.75983 -0.05013 0.10657
C5I C 0.802733(700) 0.020467(800) 0.126187(140)
H4I H 0.85443 -0.00493 0.12827
C6I C 0.783033(600) 0.086067(600) 0.136177(90)
H5I H 0.82113 0.10347 0.14497
C7I C 0.709333(600) 0.178867(600) 0.157837(80)
H6I H 0.79183 0.22367 0.15967
H7I H 0.68413 0.09827 0.15967
C8GA C 0.645733(600) 0.219267(600) 0.167827(80)
N4GA N 0.66663 0.33327 0.163177(100)
N3FA N 0.507833(400) 0.314367(400) 0.142927(60)
C1FA C 0.418433(500) 0.292667(600) 0.133217(80)
C2FA C 0.446833(600) 0.350467(700) 0.120177(90)
H1FA H 0.52373 0.40277 0.11807
C3FA C 0.361433(700) 0.331367(800) 0.110097(100)
H2FA H 0.38133 0.37047 0.10137
C4FA C 0.247133(700) 0.253967(1000) 0.113227(130)
H3FA H 0.19003 0.24017 0.10657
C5FA C 0.217733(700) 0.197267(800) 0.126187(140)
H4FA H 0.14063 0.14557 0.12827
C6FA C 0.303033(600) 0.216967(600) 0.136177(90)
H5FA H 0.28233 0.17887 0.14497
C7FA C 0.469533(600) 0.290667(600) 0.157837(80)
H6FA H 0.43183 0.20817 0.15967
H7FA H 0.41413 0.31587 0.15967
C8I C 0.573533(600) 0.354267(600) 0.167827(80)
C8FA C 0.780733(600) 0.426467(600) 0.167827(80)
C7GA C 0.821133(600) 0.530467(600) 0.157837(80)
N3GA N 0.806533(400) 0.492167(400) 0.142927(60)
C1GA C 0.874233(500) 0.581567(600) 0.133217(80)
C2GA C 0.903633(600) 0.553167(700) 0.120177(90)
H1GA H 0.87903 0.47627 0.11807
C3GA C 0.969933(700) 0.638567(800) 0.110097(100)
H2GA H 0.98913 0.61867 0.10137
C4GA C 1.006833(700) 0.752867(1000) 0.113227(130)
H3GA H 1.05013 0.80997 0.10657
C5GA C 0.979533(700) 0.782267(800) 0.126187(140)
H4GA H 1.00493 0.85937 0.12827
C6GA C 0.913933(600) 0.696967(600) 0.136177(90)
H5GA H 0.89653 0.71767 0.14497
H6GA H 0.77633 0.56817 0.15967
H7GA H 0.90173 0.58587 0.15967
H8FA H 0.83593 0.39947 0.16757
H9FA H 0.77613 0.44887 0.17757
H8I H 0.60053 0.43647 0.16757
H9I H 0.55113 0.32727 0.17757
H8GA H 0.56353 0.16407 0.16757
H9GA H 0.67273 0.22387 0.17757
C9I C 0.406333(1300) 0.094667(1400) 0.095747(140)
C11I C 0.301333(6000) 0.025667(3000) 0.092067(300)
O2A O 0.8561(10) 0.3333(10) 0.08330
C9A C 0.9270(13) 0.3550(14) 0.07092(14)
C11A C 1.032(6) 0.391(3) 0.0746(3)
C9GA C 0.905333(1300) 0.311667(1400) 0.095747(140)
C11GA C 0.974333(6000) 0.275667(3000) 0.092067(300)
O2B O 0.6667(10) 0.5228(10) 0.08330
C9B C 0.6450(13) 0.5720(14) 0.07092(14)
C11B C 0.609(6) 0.641(3) 0.0746(3)
C9FA C 0.688333(1300) 0.593667(1400) 0.095747(140)
C11FA C 0.724333(6000) 0.698667(3000) 0.092067(300)
C8B C 0.5526(6) 0.3124(6) -0.00116(8)
N3A N 0.6477(4) 0.1745(4) 0.02374(6)
C1A C 0.6260(5) 0.0851(6) 0.03345(8)
C2A C 0.6838(6) 0.1135(7) 0.04649(9)
H1A H 0.73610 0.19040 0.04860
C3A C 0.6647(7) 0.0281(8) 0.05657(10)
H2A H 0.70380 0.04800 0.06530
C4A C 0.5873(7) -0.0862(10) 0.05344(13)
H3A H 0.57350 -0.14330 0.06010
C5A C 0.5306(7) -0.1156(8) 0.04048(14)
H4A H 0.47890 -0.19270 0.03840
C6A C 0.5503(6) -0.0303(6) 0.03049(9)
H5A H 0.51220 -0.05100 0.02170
C7A C 0.6240(6) 0.1362(6) 0.00883(8)
H6A H 0.54150 0.09850 0.00700
H7A H 0.64920 0.08080 0.00700
C8A C 0.7598(6) 0.4474(6) -0.00116(8)
C7B C 0.8638(6) 0.4878(6) 0.00883(8)
N3B N 0.8255(4) 0.4732(4) 0.02374(6)
C1B C 0.9149(5) 0.5409(6) 0.03345(8)
C2B C 0.8865(6) 0.5703(7) 0.04649(9)
H1B H 0.80960 0.54570 0.04860
C3B C 0.9719(7) 0.6366(8) 0.05657(10)
H2B H 0.95200 0.65580 0.06530
C4B C 1.0862(7) 0.6735(10) 0.05344(13)
H3B H 1.14330 0.71680 0.06010
C5B C 1.1156(7) 0.6462(8) 0.04048(14)
H4B H 1.19270 0.67160 0.03840
C6B C 1.0303(6) 0.5806(6) 0.03049(9)
H5B H 1.05100 0.56320 0.02170
H6B H 0.90150 0.44300 0.00700
H7B H 0.91920 0.56840 0.00700
H8A H 0.73280 0.50260 -0.00090
H9A H 0.78220 0.44280 -0.01090
H8B H 0.49740 0.23020 -0.00090
H9B H 0.55720 0.33940 -0.01090
O1A O 0.0112(4) 0.1504(4) 0.01494(5)
C12A C -0.0694(6) 0.1912(6) 0.01408(8)
H10A H -0.14760 0.12780 0.01550
H11A H -0.06480 0.22540 0.00470
C13A C -0.0390(7) 0.2772(8) 0.02534(11)
H12A H 0.00570 0.35450 0.02140
H13A H -0.10800 0.26960 0.02980
C14A C 0.0268(8) 0.2564(9) 0.03541(10)
H14A H -0.02210 0.20650 0.04310
H15A H 0.08590 0.32830 0.03960
C15A C 0.0801(6) 0.1992(7) 0.02727(9)
H16A H 0.15870 0.25510 0.02460
H17A H 0.08160 0.13970 0.03310
O1B O -0.1504(4) -0.1392(4) 0.01494(5)
C12B C -0.1912(6) -0.2606(6) 0.01408(8)
H10B H -0.12780 -0.27540 0.01550
H11B H -0.22540 -0.29020 0.00470
C13B C -0.2772(7) -0.3162(8) 0.02534(11)
H12B H -0.35450 -0.34880 0.02140
H13B H -0.26960 -0.37760 0.02980
C14B C -0.2564(8) -0.2296(9) 0.03541(10)
H14B H -0.20650 -0.22860 0.04310
H15B H -0.32830 -0.24240 0.03960
C15B C -0.1992(6) -0.1191(7) 0.02727(9)
H16B H -0.25510 -0.09640 0.02460
H17B H -0.13970 -0.05810 0.03310
O1R O -0.1392(4) 0.0112(4) -0.01494(5)
C12R C -0.2606(6) -0.0694(6) -0.01408(8)
H10R H -0.27540 -0.14760 -0.01550
H11R H -0.29020 -0.06480 -0.00470
C13R C -0.3162(7) -0.0390(8) -0.02534(11)
H12R H -0.34880 0.00570 -0.02140
H13R H -0.37760 -0.10800 -0.02980
C14R C -0.2296(8) 0.0268(9) -0.03541(10)
H14R H -0.22860 -0.02210 -0.04310
H15R H -0.24240 0.08590 -0.03960
C15R C -0.1191(6) 0.0801(7) -0.02727(9)
H16R H -0.09640 0.15870 -0.02460
H17R H -0.05810 0.08160 -0.03310
O1S O -0.0112(4) -0.1504(4) -0.01494(5)
C12S C 0.0694(6) -0.1912(6) -0.01408(8)
H10S H 0.14760 -0.12780 -0.01550
H11S H 0.06480 -0.22540 -0.00470
C13S C 0.0390(7) -0.2772(8) -0.02534(11)
H12S H -0.00570 -0.35450 -0.02140
H13S H 0.10800 -0.26960 -0.02980
C14S C -0.0268(8) -0.2564(9) -0.03541(10)
H14S H 0.02210 -0.20650 -0.04310
H15S H -0.08590 -0.32830 -0.03960
C15S C -0.0801(6) -0.1992(7) -0.02727(9)
H16S H -0.15870 -0.25510 -0.02460
H17S H -0.08160 -0.13970 -0.03310
O1T O 0.1504(4) 0.1392(4) -0.01494(5)
C12T C 0.1912(6) 0.2606(6) -0.01408(8)
H10T H 0.12780 0.27540 -0.01550
H11T H 0.22540 0.29020 -0.00470
C13T C 0.2772(7) 0.3162(8) -0.02534(11)
H12T H 0.35450 0.34880 -0.02140
H13T H 0.26960 0.37760 -0.02980
C14T C 0.2564(8) 0.2296(9) -0.03541(10)
H14T H 0.20650 0.22860 -0.04310
H15T H 0.32830 0.24240 -0.03960
C15T C 0.1992(6) 0.1191(7) -0.02727(9)
H16T H 0.25510 0.09640 -0.02460
H17T H 0.13970 0.05810 -0.03310
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 N1 1.862 1_555 1_555
Na1 N2 2.157 1_555 1_555
Na2 O1 2.386 1_555 1_555
N1 N2 1.195 1_555 1_555
N3 Mo1 2.035 1_555 1_555
N4 Mo1 2.210 1_555 1_555
O1 C12 1.432 1_555 1_555
O2 Na1 2.532 1_555 1_555
C1 N3 1.407 1_555 1_555
C2 C1 1.385 1_555 1_555
H1 C2 0.930 1_555 1_555
C3 C2 1.398 1_555 1_555
H2 C3 0.930 1_555 1_555
C4 C3 1.381 1_555 1_555
H3 C4 0.927 1_555 1_555
C5 C4 1.373 1_555 1_555
H4 C5 0.930 1_555 1_555
C6 C1 1.385 1_555 1_555
H5 C6 0.929 1_555 1_555
C7 N3 1.457 1_555 1_555
H6 C7 0.971 1_555 1_555
H7 C7 0.970 1_555 1_555
C8 N4 1.470 1_555 1_555
H8 C8 0.970 1_555 1_555
H9 C8 0.966 1_555 1_555
C9 O2 1.426 1_555 1_555
C11 C9 1.282 1_555 1_555
C12 H10 0.971 1_555 1_555
H11 C12 0.973 1_555 1_555
C13 C12 1.455 1_555 1_555
H12 C13 0.970 1_555 1_555
H13 C13 0.969 1_555 1_555
C14 C13 1.404 1_555 1_555
H14 C14 0.973 1_555 1_555
H15 C14 0.970 1_555 1_555
C15 O1 1.410 1_555 1_555
H16 C15 0.969 1_555 1_555
H17 C15 0.971 1_555 1_555
N2I Na1 2.163 1_555 1_555
N1I N2I 1.195 1_555 1_555
Mo1I N1I 1.862 1_555 1_555
N3I Mo1I 2.035 1_555 1_555
C1I N3I 1.407 1_555 1_555
C2I C1I 1.385 1_555 1_555
H1I C2I 0.930 1_555 1_555
C3I C2I 1.398 1_555 1_555
H2I C3I 0.930 1_555 1_555
C4I C3I 1.381 1_555 1_555
H3I C4I 0.927 1_555 1_555
C5I C4I 1.373 1_555 1_555
H4I C5I 0.930 1_555 1_555
C6I C1I 1.385 1_555 1_555
H5I C6I 0.929 1_555 1_555
C7I N3I 1.457 1_555 1_555
H6I C7I 0.971 1_555 1_555
H7I C7I 0.970 1_555 1_555
C8GA C7I 1.529 1_555 1_555
N4GA Mo1I 2.210 1_555 1_555
N3FA Mo1I 2.034 1_555 1_555
C1FA N3FA 1.407 1_555 1_555
C2FA C1FA 1.385 1_555 1_555
H1FA C2FA 0.930 1_555 1_555
C3FA C2FA 1.398 1_555 1_555
H2FA C3FA 0.930 1_555 1_555
C4FA C3FA 1.381 1_555 1_555
H3FA C4FA 0.927 1_555 1_555
C5FA C4FA 1.373 1_555 1_555
H4FA C5FA 0.930 1_555 1_555
C6FA C1FA 1.385 1_555 1_555
H5FA C6FA 0.929 1_555 1_555
C7FA N3FA 1.457 1_555 1_555
H6FA C7FA 0.971 1_555 1_555
H7FA C7FA 0.970 1_555 1_555
C8I N4GA 1.471 1_555 1_555
C8FA N4GA 1.471 1_555 1_555
C7GA C8FA 1.529 1_555 1_555
N3GA Mo1I 2.034 1_555 1_555
C1GA N3GA 1.407 1_555 1_555
C2GA C1GA 1.385 1_555 1_555
H1GA C2GA 0.930 1_555 1_555
C3GA C2GA 1.398 1_555 1_555
H2GA C3GA 0.930 1_555 1_555
C4GA C3GA 1.381 1_555 1_555
H3GA C4GA 0.927 1_555 1_555
C5GA C4GA 1.373 1_555 1_555
H4GA C5GA 0.930 1_555 1_555
C6GA C1GA 1.385 1_555 1_555
H5GA C6GA 0.929 1_555 1_555
H6GA C7GA 0.971 1_555 1_555
H7GA C7GA 0.970 1_555 1_555
H8FA C8FA 0.970 1_555 1_555
H9FA C8FA 0.966 1_555 1_555
H8I C8I 0.970 1_555 1_555
H9I C8I 0.966 1_555 1_555
H8GA C8GA 0.970 1_555 1_555
H9GA C8GA 0.966 1_555 1_555
C9I O2 1.431 1_555 1_555
C11I C11 2.103 1_555 1_555
O2A Na1 2.532 1_555 1_555
C9A O2A 1.426 1_555 1_555
C11A C9A 1.282 1_555 1_555
C9GA O2A 1.431 1_555 1_555
C11GA C11A 2.103 1_555 1_555
O2B Na1 2.533 1_555 1_555
C9B O2B 1.426 1_555 1_555
C11B C9B 1.282 1_555 1_555
C9FA O2B 1.431 1_555 1_555
C11FA C11B 2.103 1_555 1_555
C8B N4 1.471 1_555 1_555
N3A Mo1 2.034 1_555 1_555
C1A N3A 1.407 1_555 1_555
C2A C1A 1.385 1_555 1_555
H1A C2A 0.930 1_555 1_555
C3A C2A 1.398 1_555 1_555
H2A C3A 0.930 1_555 1_555
C4A C3A 1.381 1_555 1_555
H3A C4A 0.927 1_555 1_555
C5A C4A 1.373 1_555 1_555
H4A C5A 0.930 1_555 1_555
C6A C1A 1.385 1_555 1_555
H5A C6A 0.929 1_555 1_555
C7A C8 1.529 1_555 1_555
H6A C7A 0.971 1_555 1_555
H7A C7A 0.970 1_555 1_555
C8A N4 1.471 1_555 1_555
C7B C8A 1.529 1_555 1_555
N3B Mo1 2.034 1_555 1_555
C1B N3B 1.407 1_555 1_555
C2B C1B 1.385 1_555 1_555
H1B C2B 0.930 1_555 1_555
C3B C2B 1.398 1_555 1_555
H2B C3B 0.930 1_555 1_555
C4B C3B 1.381 1_555 1_555
H3B C4B 0.927 1_555 1_555
C5B C4B 1.373 1_555 1_555
H4B C5B 0.930 1_555 1_555
C6B C1B 1.385 1_555 1_555
H5B C6B 0.929 1_555 1_555
H6B C7B 0.971 1_555 1_555
H7B C7B 0.970 1_555 1_555
H8A C8A 0.970 1_555 1_555
H9A C8A 0.966 1_555 1_555
H8B C8B 0.970 1_555 1_555
H9B C8B 0.966 1_555 1_555
O1A Na2 2.386 1_555 1_555
C12A O1A 1.432 1_555 1_555
H10A C12A 0.971 1_555 1_555
H11A C12A 0.973 1_555 1_555
C13A C12A 1.455 1_555 1_555
H12A C13A 0.970 1_555 1_555
H13A C13A 0.969 1_555 1_555
C14A C13A 1.404 1_555 1_555
H14A C14A 0.973 1_555 1_555
H15A C14A 0.970 1_555 1_555
C15A O1A 1.410 1_555 1_555
H16A C15A 0.969 1_555 1_555
H17A C15A 0.971 1_555 1_555
O1B Na2 2.386 1_555 1_555
C12B O1B 1.432 1_555 1_555
H10B C12B 0.971 1_555 1_555
H11B C12B 0.973 1_555 1_555
C13B C12B 1.455 1_555 1_555
H12B C13B 0.970 1_555 1_555
H13B C13B 0.969 1_555 1_555
C14B C13B 1.404 1_555 1_555
H14B C14B 0.973 1_555 1_555
H15B C14B 0.970 1_555 1_555
C15B O1B 1.410 1_555 1_555
H16B C15B 0.969 1_555 1_555
H17B C15B 0.971 1_555 1_555
O1R Na2 2.386 1_555 1_555
C12R O1R 1.432 1_555 1_555
H10R C12R 0.971 1_555 1_555
H11R C12R 0.973 1_555 1_555
C13R C12R 1.455 1_555 1_555
H12R C13R 0.970 1_555 1_555
H13R C13R 0.969 1_555 1_555
C14R C13R 1.404 1_555 1_555
H14R C14R 0.973 1_555 1_555
H15R C14R 0.970 1_555 1_555
C15R O1R 1.410 1_555 1_555
H16R C15R 0.969 1_555 1_555
H17R C15R 0.971 1_555 1_555
O1S Na2 2.386 1_555 1_555
C12S O1S 1.432 1_555 1_555
H10S C12S 0.971 1_555 1_555
H11S C12S 0.973 1_555 1_555
C13S C12S 1.455 1_555 1_555
H12S C13S 0.970 1_555 1_555
H13S C13S 0.969 1_555 1_555
C14S C13S 1.404 1_555 1_555
H14S C14S 0.973 1_555 1_555
H15S C14S 0.970 1_555 1_555
C15S O1S 1.410 1_555 1_555
H16S C15S 0.969 1_555 1_555
H17S C15S 0.971 1_555 1_555
O1T Na2 2.386 1_555 1_555
C12T O1T 1.432 1_555 1_555
H10T C12T 0.971 1_555 1_555
H11T C12T 0.973 1_555 1_555
C13T C12T 1.455 1_555 1_555
H12T C13T 0.970 1_555 1_555
H13T C13T 0.969 1_555 1_555
C14T C13T 1.404 1_555 1_555
H14T C14T 0.973 1_555 1_555
H15T C14T 0.970 1_555 1_555
C15T O1T 1.410 1_555 1_555
H16T C15T 0.969 1_555 1_555
H17T C15T 0.971 1_555 1_555
C5 C6 1.390 1_555 1_555
C7 C8B 1.529 1_555 1_555
C14 C15 1.487 1_555 1_555
C5I C6I 1.390 1_555 1_555
C8GA N4GA 1.470 1_555 1_555
C5FA C6FA 1.390 1_555 1_555
C7FA C8I 1.529 1_555 1_555
C7GA N3GA 1.457 1_555 1_555
C5GA C6GA 1.390 1_555 1_555
C9I C11I 1.282 1_555 1_555
C9GA C11GA 1.282 1_555 1_555
C9FA C11FA 1.282 1_555 1_555
N3A C7A 1.457 1_555 1_555
C5A C6A 1.390 1_555 1_555
C7B N3B 1.457 1_555 1_555
C5B C6B 1.390 1_555 1_555
C14A C15A 1.487 1_555 1_555
C14B C15B 1.487 1_555 1_555
C14R C15R 1.487 1_555 1_555
C14S C15S 1.487 1_555 1_555
C14T C15T 1.487 1_555 1_555
#END

data_CSD_CIF_ICUNID
_audit_creation_date 2002-02-07
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ICUNID
_database_code_depnum_ccdc_archive 'CCDC 162001'
_chemical_formula_sum 'C54 H102 Li2 N4 Si6'
_chemical_formula_moiety
;
C12 H32 Li1 N4 1+,C30 H58 Li1 Si6 1-,2(C6 H6)
;
_journal_coden_Cambridge 36
_journal_volume 631
_journal_year 2001
_journal_page_first 76
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"S.S.Al-Juaid"
"A.G.Avent"
"C.Eaborn"
"S.M.El-Hamruni"
"S.A.Hawkes"
"M.S.Hill"
"M.Hopman"
"P.B.Hitchcock"
"J.D.Smith"
_chemical_name_systematic
;
bis(1,2-bis(Dimethylamino)ethane-N,N')-lithium 
bis(bis(trimethylsilyl)(dimethyl(phenyl)silyl)methyl)-lithium benzene solvate
;
_cell_volume   6445.809
_exptl_crystal_density_diffrn 1.02
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.095
_refine_ls_wR_factor_gt 0.095
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
5 -x,-y,-z
6 -x,y,-1/2-z
7 -1/2-x,-1/2-y,-z
8 -1/2-x,-1/2+y,-1/2-z
_cell_length_a 15.188(7)
_cell_length_b 19.117(9)
_cell_length_c 22.205(9)
_cell_angle_alpha 90
_cell_angle_beta 91.19(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.18
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.50000 0.00000 0.50000
Li2 Li 0.50000 0.3543(8) 0.25000
Si1 Si 0.49846(12) 0.16084(9) 0.48086(8)
Si2 Si 0.34459(13) 0.09657(10) 0.55267(9)
Si3 Si 0.53042(14) 0.10565(10) 0.60915(8)
N1 N 0.5210(4) 0.4115(3) 0.3311(2)
N2 N 0.6174(4) 0.2977(3) 0.2703(3)
C1 C 0.4633(4) 0.1005(3) 0.5397(3)
C2 C 0.5960(4) 0.1265(4) 0.4395(3)
H1 H 0.6128(4) 0.1602(4) 0.4085(3)
H2 H 0.5807(4) 0.0817(4) 0.4205(3)
H3 H 0.6455(4) 0.1197(4) 0.4679(3)
C3 C 0.4138(4) 0.1778(3) 0.4198(3)
H4 H 0.4379(4) 0.2104(3) 0.3903(3)
H5 H 0.3611(4) 0.1982(3) 0.4375(3)
H6 H 0.3984(4) 0.1337(3) 0.3998(3)
C4 C 0.5308(4) 0.2528(3) 0.5058(3)
C5 C 0.6159(5) 0.2789(4) 0.5014(3)
H7 H 0.6607(5) 0.2494(4) 0.4863(3)
C6 C 0.6380(5) 0.3485(4) 0.5189(4)
H8 H 0.6966(5) 0.3649(4) 0.5150(4)
C7 C 0.5750(5) 0.3916(4) 0.5412(3)
H9 H 0.5894(5) 0.4377(4) 0.5538(3)
C8 C 0.4913(6) 0.3673(4) 0.5450(3)
H10 H 0.4467(6) 0.3973(4) 0.5598(3)
C9 C 0.4694(5) 0.2989(4) 0.5277(3)
H11 H 0.4101(5) 0.2837(4) 0.5311(3)
C10 C 0.2861(5) 0.1827(4) 0.5644(4)
H12 H 0.2234(5) 0.1740(4) 0.5709(4)
H13 H 0.2928(5) 0.2122(4) 0.5288(4)
H14 H 0.3118(5) 0.2064(4) 0.5997(4)
C11 C 0.3140(5) 0.0470(4) 0.6216(4)
H15 H 0.2498(5) 0.0472(4) 0.6254(4)
H16 H 0.3413(5) 0.0691(4) 0.6572(4)
H17 H 0.3348(5) -0.0014(4) 0.6184(4)
C12 C 0.2797(5) 0.0523(4) 0.4897(4)
H18 H 0.2170(5) 0.0519(4) 0.4994(4)
H19 H 0.3005(5) 0.0041(4) 0.4851(4)
H20 H 0.2879(5) 0.0779(4) 0.4520(4)
C13 C 0.4951(6) 0.1766(4) 0.6627(3)
H21 H 0.5337(6) 0.1762(4) 0.6986(3)
H22 H 0.4342(6) 0.1683(4) 0.6745(3)
H23 H 0.4990(6) 0.2222(4) 0.6427(3)
C14 C 0.5347(5) 0.0226(4) 0.6545(3)
H24 H 0.5716(5) 0.0298(4) 0.6907(3)
H25 H 0.5595(5) -0.0150(4) 0.6301(3)
H26 H 0.4750(5) 0.0098(4) 0.6663(3)
C15 C 0.6503(5) 0.1251(4) 0.5972(4)
H27 H 0.6814(5) 0.1269(4) 0.6363(4)
H28 H 0.6559(5) 0.1702(4) 0.5768(4)
H29 H 0.6759(5) 0.0882(4) 0.5724(4)
C16 C 0.6109(5) 0.3895(4) 0.3487(3)
H30 H 0.6203(5) 0.3979(4) 0.3924(3)
H31 H 0.6539(5) 0.4183(4) 0.3269(3)
C17 C 0.6267(5) 0.3142(4) 0.3354(3)
H32 H 0.6867(5) 0.3014(4) 0.3497(3)
H33 H 0.5843(5) 0.2855(4) 0.3580(3)
C18 C 0.5173(6) 0.4874(4) 0.3285(4)
H34 H 0.5589(6) 0.5045(4) 0.2987(4)
H35 H 0.5330(6) 0.5068(4) 0.3682(4)
H36 H 0.4575(6) 0.5023(4) 0.3169(4)
C19 C 0.4586(5) 0.3873(5) 0.3756(3)
H37 H 0.4603(5) 0.3362(5) 0.3779(3)
H38 H 0.3991(5) 0.4025(5) 0.3638(3)
H39 H 0.4745(5) 0.4071(5) 0.4151(3)
C20 C 0.6913(5) 0.3257(5) 0.2369(4)
H40 H 0.6929(5) 0.3768(5) 0.2412(4)
H41 H 0.6842(5) 0.3135(5) 0.1942(4)
H42 H 0.7465(5) 0.3058(5) 0.2529(4)
C21 C 0.6167(6) 0.2215(4) 0.2631(4)
H43 H 0.5674(6) 0.2017(4) 0.2852(4)
H44 H 0.6722(6) 0.2021(4) 0.2789(4)
H45 H 0.6099(6) 0.2099(4) 0.2202(4)
C22 C 0.6944(5) 0.4069(4) 0.7015(4)
H46 H 0.7009(5) 0.4227(4) 0.6613(4)
C23 C 0.7437(5) 0.4372(4) 0.7472(4)
H47 H 0.7834(5) 0.4741(4) 0.7388(4)
C24 C 0.7351(6) 0.4141(4) 0.8040(4)
H48 H 0.7698(6) 0.4349(4) 0.8353(4)
C25 C 0.6779(7) 0.3614(6) 0.8184(5)
H49 H 0.6722(7) 0.3455(6) 0.8587(5)
C26 C 0.6280(6) 0.3319(5) 0.7705(6)
H50 H 0.5876(6) 0.2954(5) 0.7787(6)
C27 C 0.6361(6) 0.3542(4) 0.7134(5)
H51 H 0.6019(6) 0.3337(4) 0.6818(5)
C1D C 0.5367(4) -0.1005(3) 0.4603(3)
Si1D Si 0.50154(12) -0.16084(9) 0.51914(8)
C2D C 0.4040(4) -0.1265(4) 0.5605(3)
H1D H 0.3872(4) -0.1602(4) 0.5915(3)
H2D H 0.4193(4) -0.0817(4) 0.5795(3)
H3D H 0.3545(4) -0.1197(4) 0.5321(3)
C3D C 0.5862(4) -0.1778(3) 0.5802(3)
H4D H 0.5621(4) -0.2104(3) 0.6097(3)
H5D H 0.6389(4) -0.1982(3) 0.5625(3)
H6D H 0.6016(4) -0.1337(3) 0.6002(3)
C4D C 0.4692(4) -0.2528(3) 0.4942(3)
C5D C 0.3841(5) -0.2789(4) 0.4986(3)
H7D H 0.3393(5) -0.2494(4) 0.5137(3)
C6D C 0.3620(5) -0.3485(4) 0.4811(4)
H8D H 0.3034(5) -0.3649(4) 0.4850(4)
C7D C 0.4250(5) -0.3916(4) 0.4588(3)
H9D H 0.4106(5) -0.4377(4) 0.4462(3)
C8D C 0.5087(6) -0.3673(4) 0.4550(3)
H10D H 0.5533(6) -0.3973(4) 0.4402(3)
C9D C 0.5306(5) -0.2989(4) 0.4723(3)
H11D H 0.5899(5) -0.2837(4) 0.4689(3)
Si2D Si 0.65541(13) -0.09657(10) 0.44733(9)
C10D C 0.7139(5) -0.1827(4) 0.4356(4)
H12D H 0.7766(5) -0.1740(4) 0.4291(4)
H13D H 0.7072(5) -0.2122(4) 0.4712(4)
H14D H 0.6882(5) -0.2064(4) 0.4003(4)
C11D C 0.6860(5) -0.0470(4) 0.3784(4)
H15D H 0.7502(5) -0.0472(4) 0.3746(4)
H16D H 0.6587(5) -0.0691(4) 0.3428(4)
H17D H 0.6652(5) 0.0014(4) 0.3816(4)
C12D C 0.7203(5) -0.0523(4) 0.5103(4)
H18D H 0.7830(5) -0.0519(4) 0.5006(4)
H19D H 0.6995(5) -0.0041(4) 0.5149(4)
H20D H 0.7121(5) -0.0779(4) 0.5480(4)
Si3D Si 0.46958(14) -0.10565(10) 0.39085(8)
C13D C 0.5049(6) -0.1766(4) 0.3373(3)
H21D H 0.4663(6) -0.1762(4) 0.3014(3)
H22D H 0.5658(6) -0.1683(4) 0.3255(3)
H23D H 0.5010(6) -0.2222(4) 0.3573(3)
C14D C 0.4653(5) -0.0226(4) 0.3455(3)
H24D H 0.4284(5) -0.0298(4) 0.3093(3)
H25D H 0.4405(5) 0.0150(4) 0.3699(3)
H26D H 0.5250(5) -0.0098(4) 0.3337(3)
C15D C 0.3497(5) -0.1251(4) 0.4028(4)
H27D H 0.3186(5) -0.1269(4) 0.3637(4)
H28D H 0.3441(5) -0.1702(4) 0.4232(4)
H29D H 0.3241(5) -0.0882(4) 0.4276(4)
N1E N 0.4790(4) 0.4115(3) 0.1689(2)
C16E C 0.3891(5) 0.3895(4) 0.1513(3)
H30E H 0.3797(5) 0.3979(4) 0.1076(3)
H31E H 0.3461(5) 0.4183(4) 0.1731(3)
C17E C 0.3733(5) 0.3142(4) 0.1646(3)
N2E N 0.3826(4) 0.2977(3) 0.2297(3)
C20E C 0.3087(5) 0.3257(5) 0.2631(4)
H40E H 0.3071(5) 0.3768(5) 0.2588(4)
H41E H 0.3158(5) 0.3135(5) 0.3058(4)
H42E H 0.2535(5) 0.3058(5) 0.2471(4)
C21E C 0.3833(6) 0.2215(4) 0.2369(4)
H43E H 0.4326(6) 0.2017(4) 0.2148(4)
H44E H 0.3278(6) 0.2021(4) 0.2211(4)
H45E H 0.3901(6) 0.2099(4) 0.2798(4)
H32E H 0.3133(5) 0.3014(4) 0.1503(3)
H33E H 0.4157(5) 0.2855(4) 0.1420(3)
C18E C 0.4827(6) 0.4874(4) 0.1715(4)
H34E H 0.4411(6) 0.5045(4) 0.2013(4)
H35E H 0.4670(6) 0.5068(4) 0.1318(4)
H36E H 0.5425(6) 0.5023(4) 0.1831(4)
C19E C 0.5414(5) 0.3873(5) 0.1244(3)
H37E H 0.5397(5) 0.3362(5) 0.1221(3)
H38E H 0.6009(5) 0.4025(5) 0.1362(3)
H39E H 0.5255(5) 0.4071(5) 0.0849(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 C1 2.191 1_555 1_555
Li2 N1 2.125 1_555 1_555
Si1 C1 1.831 1_555 1_555
Si2 C1 1.833 1_555 1_555
Si3 C1 1.834 1_555 1_555
N1 C16 1.474 1_555 1_555
N2 Li2 2.126 1_555 1_555
C2 Si1 1.878 1_555 1_555
H1 C2 0.980 1_555 1_555
H2 C2 0.981 1_555 1_555
H3 C2 0.980 1_555 1_555
C3 Si1 1.877 1_555 1_555
H4 C3 0.981 1_555 1_555
H5 C3 0.980 1_555 1_555
H6 C3 0.979 1_555 1_555
C4 Si1 1.905 1_555 1_555
C5 C4 1.391 1_555 1_555
H7 C5 0.950 1_555 1_555
C6 C5 1.424 1_555 1_555
H8 C6 0.949 1_555 1_555
C7 C6 1.364 1_555 1_555
H9 C7 0.949 1_555 1_555
C8 C7 1.358 1_555 1_555
H10 C8 0.951 1_555 1_555
C9 C4 1.379 1_555 1_555
H11 C9 0.951 1_555 1_555
C10 Si2 1.891 1_555 1_555
H12 C10 0.980 1_555 1_555
H13 C10 0.978 1_555 1_555
H14 C10 0.979 1_555 1_555
C11 Si2 1.867 1_555 1_555
H15 C11 0.980 1_555 1_555
H16 C11 0.981 1_555 1_555
H17 C11 0.981 1_555 1_555
C12 Si2 1.894 1_555 1_555
H18 C12 0.981 1_555 1_555
H19 C12 0.980 1_555 1_555
H20 C12 0.980 1_555 1_555
C13 Si3 1.889 1_555 1_555
H21 C13 0.980 1_555 1_555
H22 C13 0.980 1_555 1_555
H23 C13 0.981 1_555 1_555
C14 Si3 1.880 1_555 1_555
H24 C14 0.980 1_555 1_555
H25 C14 0.980 1_555 1_555
H26 C14 0.980 1_555 1_555
C15 Si3 1.883 1_555 1_555
H27 C15 0.980 1_555 1_555
H28 C15 0.978 1_555 1_555
H29 C15 0.980 1_555 1_555
C16 H30 0.991 1_555 1_555
H31 C16 0.988 1_555 1_555
C17 N2 1.483 1_555 1_555
H32 C17 0.990 1_555 1_555
H33 C17 0.990 1_555 1_555
C18 N1 1.453 1_555 1_555
H34 C18 0.980 1_555 1_555
H35 C18 0.981 1_555 1_555
H36 C18 0.981 1_555 1_555
C19 N1 1.459 1_555 1_555
H37 C19 0.979 1_555 1_555
H38 C19 0.980 1_555 1_555
H39 C19 0.981 1_555 1_555
C20 N2 1.460 1_555 1_555
H40 C20 0.982 1_555 1_555
H41 C20 0.980 1_555 1_555
H42 C20 0.981 1_555 1_555
C21 N2 1.465 1_555 1_555
H43 C21 0.980 1_555 1_555
H44 C21 0.979 1_555 1_555
H45 C21 0.981 1_555 1_555
C22 H46 0.949 1_555 1_555
C23 C22 1.376 1_555 1_555
H47 C23 0.949 1_555 1_555
C24 C23 1.345 1_555 1_555
H48 C24 0.951 1_555 1_555
C25 C24 1.372 1_555 1_555
H49 C25 0.951 1_555 1_555
C26 C25 1.411 1_555 1_555
H50 C26 0.949 1_555 1_555
C27 C22 1.371 1_555 1_555
H51 C27 0.949 1_555 1_555
C1D Li1 2.191 1_555 1_555
Si1D C1D 1.831 1_555 1_555
C2D Si1D 1.878 1_555 1_555
H1D C2D 0.980 1_555 1_555
H2D C2D 0.981 1_555 1_555
H3D C2D 0.980 1_555 1_555
C3D Si1D 1.877 1_555 1_555
H4D C3D 0.981 1_555 1_555
H5D C3D 0.980 1_555 1_555
H6D C3D 0.979 1_555 1_555
C4D Si1D 1.905 1_555 1_555
C5D C4D 1.391 1_555 1_555
H7D C5D 0.950 1_555 1_555
C6D C5D 1.424 1_555 1_555
H8D C6D 0.949 1_555 1_555
C7D C6D 1.364 1_555 1_555
H9D C7D 0.949 1_555 1_555
C8D C7D 1.358 1_555 1_555
H10D C8D 0.951 1_555 1_555
C9D C4D 1.379 1_555 1_555
H11D C9D 0.951 1_555 1_555
Si2D C1D 1.833 1_555 1_555
C10D Si2D 1.891 1_555 1_555
H12D C10D 0.980 1_555 1_555
H13D C10D 0.978 1_555 1_555
H14D C10D 0.979 1_555 1_555
C11D Si2D 1.867 1_555 1_555
H15D C11D 0.980 1_555 1_555
H16D C11D 0.981 1_555 1_555
H17D C11D 0.981 1_555 1_555
C12D Si2D 1.894 1_555 1_555
H18D C12D 0.981 1_555 1_555
H19D C12D 0.980 1_555 1_555
H20D C12D 0.980 1_555 1_555
Si3D C1D 1.834 1_555 1_555
C13D Si3D 1.889 1_555 1_555
H21D C13D 0.980 1_555 1_555
H22D C13D 0.980 1_555 1_555
H23D C13D 0.981 1_555 1_555
C14D Si3D 1.880 1_555 1_555
H24D C14D 0.980 1_555 1_555
H25D C14D 0.980 1_555 1_555
H26D C14D 0.980 1_555 1_555
C15D Si3D 1.883 1_555 1_555
H27D C15D 0.980 1_555 1_555
H28D C15D 0.978 1_555 1_555
H29D C15D 0.980 1_555 1_555
N1E Li2 2.125 1_555 1_555
C16E N1E 1.474 1_555 1_555
H30E C16E 0.991 1_555 1_555
H31E C16E 0.988 1_555 1_555
C17E C16E 1.490 1_555 1_555
N2E Li2 2.126 1_555 1_555
C20E N2E 1.460 1_555 1_555
H40E C20E 0.982 1_555 1_555
H41E C20E 0.980 1_555 1_555
H42E C20E 0.981 1_555 1_555
C21E N2E 1.465 1_555 1_555
H43E C21E 0.980 1_555 1_555
H44E C21E 0.979 1_555 1_555
H45E C21E 0.981 1_555 1_555
H32E C17E 0.990 1_555 1_555
H33E C17E 0.990 1_555 1_555
C18E N1E 1.453 1_555 1_555
H34E C18E 0.980 1_555 1_555
H35E C18E 0.981 1_555 1_555
H36E C18E 0.981 1_555 1_555
C19E N1E 1.459 1_555 1_555
H37E C19E 0.979 1_555 1_555
H38E C19E 0.980 1_555 1_555
H39E C19E 0.981 1_555 1_555
C8 C9 1.401 1_555 1_555
C16 C17 1.490 1_555 1_555
C26 C27 1.346 1_555 1_555
C8D C9D 1.401 1_555 1_555
C17E N2E 1.483 1_555 1_555
#END

data_CSD_CIF_IVAKEX
_audit_creation_date 2016-09-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IVAKEX
_database_code_depnum_ccdc_archive 'CCDC 1451853'
_chemical_formula_sum 'C84 H128 N4 Na2 O16 Re2'
_chemical_formula_moiety
;
C60 H80 N4 Na1 O10 Re2 1-,C24 H48 Na1 O6 1+
;
_journal_coden_Cambridge 1220
_journal_volume 22
_journal_year 2016
_journal_page_first 10638
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"D.Sieh"
"C.P.Kubiak"
_chemical_name_systematic
;
hexakis(tetrahydrofuran)-sodium 
bis(μ-carbonyl)-bis(N-(2,6-diisopropylphenyl)-1-(pyridin-2-yl)ethanimine)-tet
racarbonyl-tetrakis(tetrahydrofuran)-di-rhenium-sodium
;
_cell_volume   2157.675
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.438
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
_refine_special_details
;
C35B,C38B,O7B and C35A,C38A,O7A disordered over two sites with occupancies 
0.504:0.496; C40B,C41B,C42B and C40A,C41A,C42A disordered over two sites with 
occupancies 0.643:0.357.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0414
_refine_ls_wR_factor_gt 0.0414
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.6231(6)
_cell_length_b 10.7182(6)
_cell_length_c 21.4843(14)
_cell_angle_alpha 95.258(2)
_cell_angle_beta 102.018(2)
_cell_angle_gamma 90.197(2)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.66
O 0.68
Re 1.51
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Re1 Re 0.371162(8) 0.732499(7) 0.212440(4)
N1 N 0.23903(16) 0.86968(14) 0.23490(7)
N2 N 0.17976(18) 0.63918(15) 0.21278(8)
Na1 Na 0.50000 0.50000 0.00000
O1 O 0.62300(17) 0.91676(16) 0.2197(1)
O2 O 0.57310(18) 0.54075(16) 0.27854(9)
O3 O 0.41435(19) 0.60583(17) 0.08480(8)
C1 C -0.0015(2) 0.9392(2) 0.25161(11)
H1 H -0.01100 0.99910 0.21920
H2 H 0.03450 0.98310 0.29400
H3 H -0.09460 0.90050 0.25040
C2 C 0.10002(19) 0.83983(17) 0.23815(9)
C3 C 0.0666(2) 0.71334(18) 0.22563(9)
C4 C -0.0688(2) 0.6551(2) 0.22318(10)
H4 H -0.14520 0.70510 0.23180
C5 C -0.0896(3) 0.5294(2) 0.20874(13)
H5 H -0.17990 0.49150 0.20690
C6 C 0.0261(3) 0.4553(2) 0.19644(13)
H6 H 0.01420 0.36720 0.18660
C7 C 0.1535(2) 0.51234(19) 0.19893(11)
H7 H 0.22930 0.46140 0.19060
C8 C 0.28026(19) 1.00037(16) 0.24574(9)
C9 C 0.2593(2) 1.07350(17) 0.19340(9)
C10 C 0.3079(2) 1.19761(19) 0.20419(11)
H8 H 0.29560 1.24790 0.16930
C11 C 0.3740(3) 1.2496(2) 0.26463(12)
H9 H 0.40830 1.33400 0.27090
C12 C 0.3896(3) 1.1774(2) 0.31574(11)
H10 H 0.43290 1.21370 0.35730
C13 C 0.3429(2) 1.05235(18) 0.30753(10)
C14 C 0.1863(2) 1.02093(18) 0.12672(9)
H11 H 0.14680 0.93580 0.12970
C15 C 0.2910(3) 1.0064(2) 0.08205(10)
H12 H 0.32770 1.08920 0.07660
H13 H 0.24230 0.96600 0.04040
H14 H 0.37000 0.95460 0.10050
C16 C 0.0621(2) 1.1025(2) 0.09868(11)
H15 H -0.00300 1.11310 0.12820
H16 H 0.01110 1.06180 0.05750
H17 H 0.09890 1.18480 0.09240
C17 C 0.3615(3) 0.9758(2) 0.36466(10)
H18 H 0.31790 0.89080 0.34910
C18 C 0.5156(3) 0.9586(4) 0.39381(15)
H19 H 0.56310 0.91840 0.36130
H20 H 0.52310 0.90570 0.42920
H21 H 0.56110 1.04050 0.40990
C19 C 0.2840(3) 1.0336(3) 0.41565(13)
H22 H 0.29090 0.97800 0.44990
H23 H 0.18380 1.04450 0.39620
H24 H 0.32790 1.11530 0.43350
C20 C 0.5293(2) 0.84670(19) 0.21691(11)
C21 C 0.4975(2) 0.61399(19) 0.2529(1)
C22 C 0.4000(2) 0.65434(19) 0.13419(10)
O4 O 0.69891(17) 0.63880(15) 0.01410(8)
C23 C 0.7136(2) 0.7373(2) 0.06505(12)
H25 H 0.70840 0.70300 0.10580
H26 H 0.63780 0.79920 0.05560
C24 C 0.8583(3) 0.7971(2) 0.06906(12)
H27 H 0.89850 0.83530 0.11290
H28 H 0.85320 0.86200 0.03880
C25 C 0.9459(2) 0.6865(3) 0.05070(12)
H29 H 1.01120 0.71180 0.02380
H30 H 1.00220 0.65270 0.08920
C26 C 0.8371(3) 0.5915(3) 0.0139(2)
H31 H 0.85030 0.57560 -0.03060
H32 H 0.84830 0.51160 0.03390
O5 O 0.62869(17) 0.36382(15) 0.07044(8)
C27 C 0.7129(3) 0.2628(2) 0.05076(13)
H33 H 0.81520 0.28040 0.06860
H34 H 0.69770 0.25080 0.00360
C28 C 0.6632(3) 0.1473(2) 0.07675(12)
H35 H 0.73870 0.08460 0.08370
H36 H 0.57730 0.10810 0.04790
C29 C 0.6309(3) 0.2038(2) 0.13952(12)
H37 H 0.56410 0.14960 0.15490
H38 H 0.71880 0.21830 0.17290
C30 C 0.5635(3) 0.3265(2) 0.12084(11)
H39 H 0.45960 0.31480 0.10550
H40 H 0.58180 0.39090 0.15780
Na2 Na 0.00000 0.50000 0.50000
O6 O 0.1935(2) 0.54802(19) 0.45162(10)
C31 C 0.2078(4) 0.6438(3) 0.41102(19)
H41 H 0.19210 0.72740 0.43180
H42 H 0.13820 0.62960 0.36990
C32 C 0.3570(5) 0.6352(3) 0.4004(2)
H43 H 0.36660 0.67170 0.36080
H44 H 0.42630 0.67690 0.43710
C33 C 0.3735(6) 0.5002(4) 0.3950(3)
H45 H 0.47510 0.47810 0.40290
H46 H 0.32530 0.46170 0.35230
C34 C 0.3027(4) 0.4595(4) 0.4467(3)
H47 H 0.26140 0.37380 0.43490
H48 H 0.37220 0.46060 0.48780
O7 O 0.1188(6) 0.3099(5) 0.5316(3)
C35 C 0.0455(6) 0.1920(5) 0.5173(2)
H49 H 0.06180 0.15010 0.47650
H50 H -0.05790 0.20280 0.51370
C36 C 0.2212(8) 0.3095(6) 0.5905(4)
H51 H 0.23140 0.39330 0.61480
H52 H 0.31520 0.28310 0.58290
C37 C 0.1019(3) 0.1197(3) 0.56910(19)
H53 H 0.18100 0.06840 0.55900
H54 H 0.02720 0.06290 0.57690
C38 C 0.1540(4) 0.2096(4) 0.62700(14)
H55 H 0.22600 0.17280 0.65970
H56 H 0.07570 0.24420 0.64630
O8 O -0.1040(2) 0.37216(19) 0.40519(9)
C39 C -0.2311(4) 0.2979(4) 0.38984(19)
H57 H -0.31430 0.35180 0.37890
H58 H -0.24170 0.25290 0.42690
C40 C -0.2227(11) 0.205(1) 0.3334(5)
H59 H -0.30940 0.20640 0.29930
H60 H -0.20960 0.11890 0.34640
C41 C -0.0912(9) 0.2521(6) 0.3110(4)
H61 H -0.02950 0.18100 0.30340
H62 H -0.12110 0.29150 0.27060
C42 C -0.0213(5) 0.3343(6) 0.3558(2)
H63 H 0.00190 0.40950 0.33610
H64 H 0.06920 0.29790 0.37640
O9? O 0.1099(6) 0.3334(5) 0.5454(3)
C43? C 0.1178(14) 0.2073(7) 0.5167(2)
H65? H 0.21020 0.19470 0.50390
H66? H 0.04050 0.19010 0.47840
C44? C 0.1871(12) 0.3311(6) 0.6096(4)
H67? H 0.15620 0.39850 0.63810
H68? H 0.29050 0.34140 0.61220
H69? H 0.00190 0.09250 0.56560
H70? H 0.16250 0.04540 0.56820
H71? H 0.08010 0.21790 0.65300
H72? H 0.24000 0.17620 0.65350
H73? H -0.31280 0.34650 0.36960
H74? H -0.25260 0.26440 0.42830
C45? C -0.1954(10) 0.1904(7) 0.3418(4)
H75? H -0.12290 0.13370 0.36280
H76? H -0.28100 0.14120 0.31890
C46? C -0.1402(10) 0.2691(8) 0.3007(4)
H77? H -0.21610 0.28710 0.26410
H78? H -0.06220 0.22690 0.28410
C47? C -0.0837(11) 0.3936(8) 0.3428(4)
H79? H 0.01800 0.40900 0.34330
H80? H -0.13870 0.46620 0.32670
Re1A Re 0.628838(8) 0.267501(7) -0.212440(4)
N1A N 0.76097(16) 0.13032(14) -0.23490(7)
N2A N 0.82024(18) 0.36082(15) -0.21278(8)
O1A O 0.37700(17) 0.08324(16) -0.2197(1)
O2A O 0.42690(18) 0.45925(16) -0.27854(9)
O3A O 0.58565(19) 0.39417(17) -0.08480(8)
C1A C 1.0015(2) 0.0608(2) -0.25161(11)
H1A H 1.01100 0.00090 -0.21920
H2A H 0.96550 0.01690 -0.29400
H3A H 1.09460 0.09950 -0.25040
C2A C 0.89998(19) 0.16017(17) -0.23815(9)
C3A C 0.9334(2) 0.28666(18) -0.22563(9)
C4A C 1.0688(2) 0.3449(2) -0.22318(10)
H4A H 1.14520 0.29490 -0.23180
C5A C 1.0896(3) 0.4706(2) -0.20874(13)
H5A H 1.17990 0.50850 -0.20690
C6A C 0.9739(3) 0.5447(2) -0.19644(13)
H6A H 0.98580 0.63280 -0.18660
C7A C 0.8465(2) 0.48766(19) -0.19893(11)
H7A H 0.77070 0.53860 -0.19060
C8A C 0.71974(19) -0.00037(16) -0.24574(9)
C9A C 0.7407(2) -0.07350(17) -0.19340(9)
C10A C 0.6921(2) -0.19761(19) -0.20419(11)
H8A H 0.70440 -0.24790 -0.16930
C11A C 0.6260(3) -0.2496(2) -0.26463(12)
H9A H 0.59170 -0.33400 -0.27090
C12A C 0.6104(3) -0.1774(2) -0.31574(11)
H10A H 0.56710 -0.21370 -0.35730
C13A C 0.6571(2) -0.05235(18) -0.30753(10)
C14A C 0.8137(2) -0.02093(18) -0.12672(9)
H11A H 0.85320 0.06420 -0.12970
C15A C 0.7090(3) -0.0064(2) -0.08205(10)
H12A H 0.67230 -0.08920 -0.07660
H13A H 0.75770 0.03400 -0.04040
H14A H 0.63000 0.04540 -0.10050
C16A C 0.9379(2) -0.1025(2) -0.09868(11)
H15A H 1.00300 -0.11310 -0.12820
H16A H 0.98890 -0.06180 -0.05750
H17A H 0.90110 -0.18480 -0.09240
C17A C 0.6385(3) 0.0242(2) -0.36466(10)
H18A H 0.68210 0.10920 -0.34910
C18A C 0.4844(3) 0.0414(4) -0.39381(15)
H19A H 0.43690 0.08160 -0.36130
H20A H 0.47690 0.09430 -0.42920
H21A H 0.43890 -0.04050 -0.40990
C19A C 0.7160(3) -0.0336(3) -0.41565(13)
H22A H 0.70910 0.02200 -0.44990
H23A H 0.81620 -0.04450 -0.39620
H24A H 0.67210 -0.11530 -0.43350
C20A C 0.4707(2) 0.15330(19) -0.21691(11)
C21A C 0.5025(2) 0.38601(19) -0.2529(1)
C22A C 0.6000(2) 0.34566(19) -0.13419(10)
O4A O 0.30109(17) 0.36120(15) -0.01410(8)
C23A C 0.2864(2) 0.2627(2) -0.06505(12)
H25A H 0.29160 0.29700 -0.10580
H26A H 0.36220 0.20080 -0.05560
C24A C 0.1417(3) 0.2029(2) -0.06906(12)
H27A H 0.10150 0.16470 -0.11290
H28A H 0.14680 0.13800 -0.03880
C25A C 0.0541(2) 0.3135(3) -0.05070(12)
H29A H -0.01120 0.28820 -0.02380
H30A H -0.00220 0.34730 -0.08920
C26A C 0.1629(3) 0.4085(3) -0.0139(2)
H31A H 0.14970 0.42440 0.03060
H32A H 0.15170 0.48840 -0.03390
O5A O 0.37131(17) 0.63618(15) -0.07044(8)
C27A C 0.2871(3) 0.7372(2) -0.05076(13)
H33A H 0.18480 0.71960 -0.06860
H34A H 0.30230 0.74920 -0.00360
C28A C 0.3368(3) 0.8527(2) -0.07675(12)
H35A H 0.26130 0.91540 -0.08370
H36A H 0.42270 0.89190 -0.04790
C29A C 0.3691(3) 0.7962(2) -0.13952(12)
H37A H 0.43590 0.85040 -0.15490
H38A H 0.28120 0.78170 -0.17290
C30A C 0.4365(3) 0.6735(2) -0.12084(11)
H39A H 0.54040 0.68520 -0.10550
H40A H 0.41820 0.60910 -0.15780
O6A O -0.1935(2) 0.45198(19) 0.54838(10)
C31A C -0.2078(4) 0.3562(3) 0.58898(19)
H41A H -0.19210 0.27260 0.56820
H42A H -0.13820 0.37040 0.63010
C32A C -0.3570(5) 0.3648(3) 0.5996(2)
H43A H -0.36660 0.32830 0.63920
H44A H -0.42630 0.32310 0.56290
C33A C -0.3735(6) 0.4998(4) 0.6050(3)
H45A H -0.47510 0.52190 0.59710
H46A H -0.32530 0.53830 0.64770
C34A C -0.3027(4) 0.5405(4) 0.5533(3)
H47A H -0.26140 0.62620 0.56510
H48A H -0.37220 0.53940 0.51220
O7A O -0.1188(6) 0.6901(5) 0.4684(3)
C35A C -0.0455(6) 0.8080(5) 0.4827(2)
H49A H -0.06180 0.84990 0.52350
H50A H 0.05790 0.79720 0.48630
C36A C -0.2212(8) 0.6905(6) 0.4095(4)
H51A H -0.23140 0.60670 0.38520
H52A H -0.31520 0.71690 0.41710
C37A C -0.1019(3) 0.8803(3) 0.43090(19)
H53A H -0.18100 0.93160 0.44100
H54A H -0.02720 0.93710 0.42310
C38A C -0.1540(4) 0.7904(4) 0.37300(14)
H55A H -0.22600 0.82720 0.34030
H56A H -0.07570 0.75580 0.35370
O8A O 0.1040(2) 0.62784(19) 0.59481(9)
C39A C 0.2311(4) 0.7021(4) 0.61016(19)
H57A H 0.31430 0.64820 0.62110
H58A H 0.24170 0.74710 0.57310
C40A C 0.2227(11) 0.795(1) 0.6666(5)
H59A H 0.30940 0.79360 0.70070
H60A H 0.20960 0.88110 0.65360
C41A C 0.0912(9) 0.7479(6) 0.6890(4)
H61A H 0.02950 0.81900 0.69660
H62A H 0.12110 0.70850 0.72940
C42A C 0.0213(5) 0.6657(6) 0.6442(2)
H63A H -0.00190 0.59050 0.66390
H64A H -0.06920 0.70210 0.62360
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Re1 N1 2.037 1_555 1_555
N1 C2 1.392 1_555 1_555
N2 Re1 2.095 1_555 1_555
Na1 O3 2.353 1_555 1_555
O1 C20 1.160 1_555 1_555
O2 C21 1.168 1_555 1_555
O3 C22 1.173 1_555 1_555
C1 H1 0.980 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 C1 1.497 1_555 1_555
C3 N2 1.409 1_555 1_555
C4 C3 1.432 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C4 1.359 1_555 1_555
H5 C5 0.950 1_555 1_555
C6 C5 1.425 1_555 1_555
H6 C6 0.950 1_555 1_555
C7 N2 1.376 1_555 1_555
H7 C7 0.949 1_555 1_555
C8 N1 1.439 1_555 1_555
C9 C8 1.410 1_555 1_555
C10 C9 1.391 1_555 1_555
H8 C10 0.951 1_555 1_555
C11 C10 1.386 1_555 1_555
H9 C11 0.950 1_555 1_555
C12 C11 1.384 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 C8 1.402 1_555 1_555
C14 C9 1.514 1_555 1_555
H11 C14 1.000 1_555 1_555
C15 C14 1.529 1_555 1_555
H12 C15 0.980 1_555 1_555
H13 C15 0.980 1_555 1_555
H14 C15 0.980 1_555 1_555
C16 C14 1.536 1_555 1_555
H15 C16 0.980 1_555 1_555
H16 C16 0.980 1_555 1_555
H17 C16 0.980 1_555 1_555
C17 C13 1.518 1_555 1_555
H18 C17 1.000 1_555 1_555
C18 C17 1.504 1_555 1_555
H19 C18 0.981 1_555 1_555
H20 C18 0.980 1_555 1_555
H21 C18 0.980 1_555 1_555
C19 C17 1.536 1_555 1_555
H22 C19 0.980 1_555 1_555
H23 C19 0.980 1_555 1_555
H24 C19 0.980 1_555 1_555
C20 Re1 1.931 1_555 1_555
C21 Re1 1.903 1_555 1_555
C22 Re1 1.882 1_555 1_555
O4 Na1 2.372 1_555 1_555
C23 O4 1.434 1_555 1_555
H25 C23 0.991 1_555 1_555
H26 C23 0.990 1_555 1_555
C24 C23 1.514 1_555 1_555
H27 C24 0.990 1_555 1_555
H28 C24 0.989 1_555 1_555
C25 C24 1.527 1_555 1_555
H29 C25 0.991 1_555 1_555
H30 C25 0.989 1_555 1_555
C26 O4 1.426 1_555 1_555
H31 C26 0.990 1_555 1_555
H32 C26 0.989 1_555 1_555
O5 Na1 2.365 1_555 1_555
C27 O5 1.440 1_555 1_555
H33 C27 0.990 1_555 1_555
H34 C27 0.989 1_555 1_555
C28 C27 1.519 1_555 1_555
H35 C28 0.989 1_555 1_555
H36 C28 0.990 1_555 1_555
C29 C28 1.519 1_555 1_555
H37 C29 0.990 1_555 1_555
H38 C29 0.990 1_555 1_555
C30 O5 1.444 1_555 1_555
H39 C30 0.989 1_555 1_555
H40 C30 0.989 1_555 1_555
Na2 O6 2.390 1_555 1_555
O6 C31 1.431 1_555 1_555
C31 H41 0.990 1_555 1_555
H42 C31 0.990 1_555 1_555
C32 C31 1.502 1_555 1_555
H43 C32 0.989 1_555 1_555
H44 C32 0.990 1_555 1_555
C33 C32 1.453 1_555 1_555
H45 C33 0.990 1_555 1_555
H46 C33 0.989 1_555 1_555
C34 O6 1.432 1_555 1_555
H47 C34 0.989 1_555 1_555
H48 C34 0.990 1_555 1_555
O7 Na2 2.422 1_555 1_555
C35 O7 1.422 1_555 1_555
H49 C35 0.990 1_555 1_555
H50 C35 0.990 1_555 1_555
C36 O7 1.433 1_555 1_555
H51 C36 0.990 1_555 1_555
H52 C36 0.990 1_555 1_555
C37 C35 1.429 1_555 1_555
H53 C37 0.989 1_555 1_555
H54 C37 0.991 1_555 1_555
C38 C36 1.594 1_555 1_555
H55 C38 0.990 1_555 1_555
H56 C38 0.990 1_555 1_555
O8 Na2 2.379 1_555 1_555
C39 O8 1.420 1_555 1_555
H57 C39 0.990 1_555 1_555
H58 C39 0.990 1_555 1_555
C40 C39 1.513 1_555 1_555
H59 C40 0.990 1_555 1_555
H60 C40 0.989 1_555 1_555
C41 C40 1.543 1_555 1_555
H61 C41 0.990 1_555 1_555
H62 C41 0.989 1_555 1_555
C42 O8 1.483 1_555 1_555
H63 C42 0.990 1_555 1_555
H64 C42 0.990 1_555 1_555
Re1A N1A 2.037 1_555 1_555
N1A C2A 1.392 1_555 1_555
N2A Re1A 2.095 1_555 1_555
O1A C20A 1.160 1_555 1_555
O2A C21A 1.168 1_555 1_555
O3A Na1 2.353 1_555 1_555
C1A H1A 0.980 1_555 1_555
H2A C1A 0.980 1_555 1_555
H3A C1A 0.980 1_555 1_555
C2A C1A 1.497 1_555 1_555
C3A N2A 1.409 1_555 1_555
C4A C3A 1.432 1_555 1_555
H4A C4A 0.950 1_555 1_555
C5A C4A 1.359 1_555 1_555
H5A C5A 0.950 1_555 1_555
C6A C5A 1.425 1_555 1_555
H6A C6A 0.950 1_555 1_555
C7A N2A 1.376 1_555 1_555
H7A C7A 0.949 1_555 1_555
C8A N1A 1.439 1_555 1_555
C9A C8A 1.410 1_555 1_555
C10A C9A 1.391 1_555 1_555
H8A C10A 0.951 1_555 1_555
C11A C10A 1.386 1_555 1_555
H9A C11A 0.950 1_555 1_555
C12A C11A 1.384 1_555 1_555
H10A C12A 0.950 1_555 1_555
C13A C8A 1.402 1_555 1_555
C14A C9A 1.514 1_555 1_555
H11A C14A 1.000 1_555 1_555
C15A C14A 1.529 1_555 1_555
H12A C15A 0.980 1_555 1_555
H13A C15A 0.980 1_555 1_555
H14A C15A 0.980 1_555 1_555
C16A C14A 1.536 1_555 1_555
H15A C16A 0.980 1_555 1_555
H16A C16A 0.980 1_555 1_555
H17A C16A 0.980 1_555 1_555
C17A C13A 1.518 1_555 1_555
H18A C17A 1.000 1_555 1_555
C18A C17A 1.504 1_555 1_555
H19A C18A 0.981 1_555 1_555
H20A C18A 0.980 1_555 1_555
H21A C18A 0.980 1_555 1_555
C19A C17A 1.536 1_555 1_555
H22A C19A 0.980 1_555 1_555
H23A C19A 0.980 1_555 1_555
H24A C19A 0.980 1_555 1_555
C20A Re1A 1.931 1_555 1_555
C21A Re1A 1.903 1_555 1_555
C22A Re1A 1.882 1_555 1_555
O4A Na1 2.372 1_555 1_555
C23A O4A 1.434 1_555 1_555
H25A C23A 0.991 1_555 1_555
H26A C23A 0.990 1_555 1_555
C24A C23A 1.514 1_555 1_555
H27A C24A 0.990 1_555 1_555
H28A C24A 0.989 1_555 1_555
C25A C24A 1.527 1_555 1_555
H29A C25A 0.991 1_555 1_555
H30A C25A 0.989 1_555 1_555
C26A O4A 1.426 1_555 1_555
H31A C26A 0.990 1_555 1_555
H32A C26A 0.989 1_555 1_555
O5A Na1 2.365 1_555 1_555
C27A O5A 1.440 1_555 1_555
H33A C27A 0.990 1_555 1_555
H34A C27A 0.989 1_555 1_555
C28A C27A 1.519 1_555 1_555
H35A C28A 0.989 1_555 1_555
H36A C28A 0.990 1_555 1_555
C29A C28A 1.519 1_555 1_555
H37A C29A 0.990 1_555 1_555
H38A C29A 0.990 1_555 1_555
C30A O5A 1.444 1_555 1_555
H39A C30A 0.989 1_555 1_555
H40A C30A 0.989 1_555 1_555
O6A Na2 2.390 1_555 1_555
C31A O6A 1.431 1_555 1_555
H41A C31A 0.990 1_555 1_555
H42A C31A 0.990 1_555 1_555
C32A C31A 1.502 1_555 1_555
H43A C32A 0.989 1_555 1_555
H44A C32A 0.990 1_555 1_555
C33A C32A 1.453 1_555 1_555
H45A C33A 0.990 1_555 1_555
H46A C33A 0.989 1_555 1_555
C34A O6A 1.432 1_555 1_555
H47A C34A 0.989 1_555 1_555
H48A C34A 0.990 1_555 1_555
O7A Na2 2.422 1_555 1_555
C35A O7A 1.422 1_555 1_555
H49A C35A 0.990 1_555 1_555
H50A C35A 0.990 1_555 1_555
C36A O7A 1.433 1_555 1_555
H51A C36A 0.990 1_555 1_555
H52A C36A 0.990 1_555 1_555
C37A C35A 1.429 1_555 1_555
H53A C37A 0.989 1_555 1_555
H54A C37A 0.991 1_555 1_555
C38A C36A 1.594 1_555 1_555
H55A C38A 0.990 1_555 1_555
H56A C38A 0.990 1_555 1_555
O8A Na2 2.379 1_555 1_555
C39A O8A 1.420 1_555 1_555
H57A C39A 0.990 1_555 1_555
H58A C39A 0.990 1_555 1_555
C40A C39A 1.513 1_555 1_555
H59A C40A 0.990 1_555 1_555
H60A C40A 0.989 1_555 1_555
C41A C40A 1.543 1_555 1_555
H61A C41A 0.990 1_555 1_555
H62A C41A 0.989 1_555 1_555
C42A O8A 1.483 1_555 1_555
H63A C42A 0.990 1_555 1_555
H64A C42A 0.990 1_555 1_555
C2 C3 1.381 1_555 1_555
C6 C7 1.357 1_555 1_555
C12 C13 1.396 1_555 1_555
C25 C26 1.503 1_555 1_555
C29 C30 1.518 1_555 1_555
C33 C34 1.513 1_555 1_555
C37 C38 1.498 1_555 1_555
C41 C42 1.314 1_555 1_555
O3A C22A 1.173 1_555 1_555
C2A C3A 1.381 1_555 1_555
C6A C7A 1.357 1_555 1_555
C12A C13A 1.396 1_555 1_555
C25A C26A 1.503 1_555 1_555
C29A C30A 1.518 1_555 1_555
C33A C34A 1.513 1_555 1_555
C37A C38A 1.498 1_555 1_555
C41A C42A 1.314 1_555 1_555
#END

data_CSD_CIF_JAPVEB
_audit_creation_date 1990-02-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JAPVEB
_chemical_formula_sum 'C18 H36 K2 N2 O6'
_chemical_formula_moiety
;
C18 H36 K1 N2 O6 1+,K1 1-
;
_journal_coden_Cambridge 4
_journal_volume 111
_journal_year 1989
_journal_page_first 5707
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"D.L.Ward"
"J.L.Dye"
_chemical_name_systematic
;
Cryptand(2.2.2)-potassium potasside
;
_cell_volume   1476.104
_exptl_crystal_density_diffrn 1.02
_exptl_special_details
;
Isostructural with rubidium analogue

;
_diffrn_ambient_temperature 211
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.032
_refine_ls_wR_factor_gt 0.032
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.300(5)
_cell_length_b 12.421(6)
_cell_length_c 11.474(6)
_cell_angle_alpha 106.55(4)
_cell_angle_beta 92.68(4)
_cell_angle_gamma 62.02(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.89
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.53429(8) 0.37032(8) 0.63754(9)
K2 K -0.15813(5) -0.18659(5) -0.04676(6)
O1 O -0.3603(2) -0.0242(2) -0.1501(2)
O2 O -0.3212(2) 0.0648(2) 0.0936(2)
O3 O 0.0616(2) -0.2034(2) 0.0465(2)
O4 O 0.0392(2) -0.2215(2) -0.2022(2)
O5 O -0.1618(2) -0.4210(2) -0.1642(2)
O6 O -0.2029(2) -0.3187(2) 0.0905(2)
N1 N -0.1635(2) -0.2631(2) -0.3153(2)
N2 N -0.1492(2) -0.1141(2) 0.2213(2)
C1 C -0.2887(3) -0.1840(3) -0.3450(3)
C2 C -0.3439(3) -0.0443(3) -0.2774(3)
C3 C -0.4144(3) 0.1088(3) -0.0847(3)
C4 C -0.4352(3) 0.1283(3) 0.0463(4)
C5 C -0.3376(3) 0.0882(3) 0.2224(3)
C6 C -0.2158(3) 0.0264(3) 0.2693(3)
C7 C -0.0188(3) -0.1620(3) 0.2485(3)
C8 C 0.0583(3) -0.1396(3) 0.1704(3)
C9 C 0.1442(2) -0.1938(3) -0.0286(3)
C10 C 0.1557(2) -0.2712(3) -0.1551(3)
C11 C 0.0506(3) -0.2915(3) -0.3266(3)
C12 C -0.0738(3) -0.2432(3) -0.3745(3)
C13 C -0.1325(3) -0.3995(3) -0.3584(4)
C14 C -0.1993(3) -0.4354(3) -0.2831(4)
C15 C -0.2272(3) -0.4506(3) -0.0892(4)
C16 C -0.1813(3) -0.4450(3) 0.0311(4)
C17 C -0.1699(3) -0.3065(3) 0.2122(3)
C18 C -0.2093(3) -0.1685(3) 0.2771(3)
H1 H -0.336(2) -0.213(2) -0.325(3)
H2 H -0.290(3) -0.190(3) -0.438(3)
H3 H -0.297(2) -0.004(2) -0.289(2)
H4 H -0.418(3) 0.003(3) -0.306(3)
H5 H -0.486(2) 0.151(2) -0.120(3)
H6 H -0.361(2) 0.141(2) -0.100(2)
H7 H -0.465(2) 0.215(2) 0.091(2)
H8 H -0.483(2) 0.097(2) 0.060(3)
H9 H -0.391(2) 0.058(2) 0.238(2)
H10 H -0.377(2) 0.177(2) 0.259(3)
H11 H -0.160(3) 0.059(3) 0.244(3)
H12 H -0.230(3) 0.054(3) 0.355(3)
H13 H 0.011(3) -0.251(3) 0.236(3)
H14 H -0.012(3) -0.129(3) 0.339(3)
H15 H 0.020(2) -0.047(2) 0.181(2)
H16 H 0.144(2) -0.179(2) 0.194(3)
H17 H 0.217(2) -0.222(2) 0.003(2)
H18 H 0.110(2) -0.101(2) -0.020(2)
H19 H 0.214(2) -0.266(2) -0.207(2)
H20 H 0.182(2) -0.363(2) -0.160(2)
H21 H 0.086(3) -0.382(2) -0.331(3)
H22 H 0.105(3) -0.280(3) -0.371(3)
H23 H -0.108(2) -0.151(2) -0.362(2)
H24 H -0.065(3) -0.282(3) -0.464(3)
H25 H -0.050(2) -0.446(2) -0.354(2)
H26 H -0.153(3) -0.421(3) -0.443(3)
H27 H -0.286(3) -0.384(3) -0.276(3)
H28 H -0.176(3) -0.521(3) -0.319(3)
H29 H -0.216(2) -0.533(2) -0.130(3)
H30 H -0.307(2) -0.391(2) -0.085(3)
H31 H -0.225(2) -0.467(2) 0.082(3)
H32 H -0.093(2) -0.504(3) 0.026(3)
H33 H -0.086(3) -0.357(3) 0.214(3)
H34 H -0.213(2) -0.336(2) 0.250(3)
H35 H -0.298(2) -0.115(2) 0.276(2)
H36 H -0.191(3) -0.163(3) 0.368(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K2 O1 2.835 1_555 1_555
O1 C2 1.417 1_555 1_555
O2 K2 2.816 1_555 1_555
O3 K2 2.797 1_555 1_555
O4 K2 2.870 1_555 1_555
O5 K2 2.860 1_555 1_555
O6 K2 2.807 1_555 1_555
N1 K2 2.962 1_555 1_555
N2 K2 2.961 1_555 1_555
C1 N1 1.475 1_555 1_555
C2 C1 1.500 1_555 1_555
C3 O1 1.430 1_555 1_555
C4 O2 1.420 1_555 1_555
C5 O2 1.427 1_555 1_555
C6 N2 1.474 1_555 1_555
C7 N2 1.479 1_555 1_555
C8 O3 1.409 1_555 1_555
C9 O3 1.429 1_555 1_555
C10 O4 1.419 1_555 1_555
C11 O4 1.418 1_555 1_555
C12 N1 1.470 1_555 1_555
C13 N1 1.481 1_555 1_555
C14 O5 1.409 1_555 1_555
C15 O5 1.430 1_555 1_555
C16 O6 1.419 1_555 1_555
C17 O6 1.422 1_555 1_555
C18 N2 1.474 1_555 1_555
H1 C1 0.882 1_555 1_555
H2 C1 1.048 1_555 1_555
H3 C2 0.958 1_555 1_555
H4 C2 0.929 1_555 1_555
H5 C3 0.932 1_555 1_555
H6 C3 0.959 1_555 1_555
H7 C4 0.943 1_555 1_555
H8 C4 0.883 1_555 1_555
H9 C5 0.941 1_555 1_555
H10 C5 0.939 1_555 1_555
H11 C6 1.032 1_555 1_555
H12 C6 0.940 1_555 1_555
H13 C7 0.955 1_555 1_555
H14 C7 1.017 1_555 1_555
H15 C8 0.988 1_555 1_555
H16 C8 0.994 1_555 1_555
H17 C9 0.896 1_555 1_555
H18 C9 1.000 1_555 1_555
H19 C10 0.989 1_555 1_555
H20 C10 1.013 1_555 1_555
H21 C11 0.983 1_555 1_555
H22 C11 0.944 1_555 1_555
H23 C12 0.984 1_555 1_555
H24 C12 0.989 1_555 1_555
H25 C13 0.910 1_555 1_555
H26 C13 0.985 1_555 1_555
H27 C14 0.944 1_555 1_555
H28 C14 0.926 1_555 1_555
H29 C15 0.942 1_555 1_555
H30 C15 0.903 1_555 1_555
H31 C16 0.981 1_555 1_555
H32 C16 0.977 1_555 1_555
H33 C17 0.926 1_555 1_555
H34 C17 0.947 1_555 1_555
H35 C18 0.977 1_555 1_555
H36 C18 1.046 1_555 1_555
C3 C4 1.468 1_555 1_555
C5 C6 1.485 1_555 1_555
C7 C8 1.500 1_555 1_555
C9 C10 1.465 1_555 1_555
C11 C12 1.500 1_555 1_555
C13 C14 1.500 1_555 1_555
C15 C16 1.462 1_555 1_555
C17 C18 1.502 1_555 1_555
#END

data_CSD_CIF_JAPVIF
_audit_creation_date 1990-02-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JAPVIF
_chemical_formula_sum 'C18 H36 N2 O6 Rb2'
_chemical_formula_moiety
;
C18 H36 N2 O6 Rb1 1+,Rb1 1-
;
_journal_coden_Cambridge 4
_journal_volume 111
_journal_year 1989
_journal_page_first 5707
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"D.L.Ward"
"J.L.Dye"
_chemical_name_systematic
;
Cryptand(2.2.2)-rubidium rubidide
;
_cell_volume   1506.889
_exptl_crystal_density_diffrn 1.11
_exptl_special_details
;
Isostructural with potassium analogue
Fw reported as 502.05; we calculate 547.43. Dx reported as 1.11; we calculate 
1.21
;
_diffrn_ambient_temperature 218
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.061
_refine_ls_wR_factor_gt 0.061
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.418(4)
_cell_length_b 12.419(3)
_cell_length_c 11.582(3)
_cell_angle_alpha 106.36(2)
_cell_angle_beta 91.46(3)
_cell_angle_gamma 62.38(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
O 0.68
Rb 1.93
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb -0.1561(1) -0.1890(1) -0.0467(1)
Rb2 Rb 0.5357(1) 0.3664(2) 0.6427(2)
O1 O -0.3598(8) -0.0203(8) -0.1442(9)
O2 O -0.3200(8) 0.0660(8) 0.0994(9)
O3 O 0.0653(8) -0.2053(8) 0.0430(9)
O4 O 0.0427(8) -0.2229(8) -0.2076(9)
O5 O -0.1622(8) -0.4271(8) -0.165(1)
O6 O -0.2030(9) -0.3240(8) 0.093(1)
N1 N -0.165(1) -0.264(1) -0.315(1)
N2 N -0.148(1) -0.116(1) 0.220(1)
C1 C -0.287(1) -0.180(2) -0.341(2)
C2 C -0.339(1) -0.040(1) -0.271(1)
C3 C -0.415(1) 0.111(1) -0.076(2)
C4 C -0.430(1) 0.126(1) 0.054(1)
C5 C -0.337(1) 0.081(1) 0.224(1)
C6 C -0.219(2) 0.023(1) 0.270(2)
C7 C -0.023(2) -0.162(1) 0.246(1)
C8 C 0.058(1) -0.140(1) 0.166(1)
C9 C 0.145(1) -0.195(1) -0.032(1)
C10 C 0.153(1) -0.269(1) -0.158(1)
C11 C 0.049(1) -0.295(1) -0.327(1)
C12 C -0.073(1) -0.245(2) -0.375(1)
C13 C -0.136(2) -0.399(1) -0.358(2)
C14 C -0.205(1) -0.431(1) -0.279(2)
C15 C -0.228(1) -0.452(1) -0.088(2)
C16 C -0.178(1) -0.451(1) 0.031(2)
C17 C -0.162(1) -0.314(1) 0.210(1)
C18 C -0.203(2) -0.178(1) 0.277(1)
H1 H -0.34200 -0.20700 -0.32000
H2 H -0.28300 -0.19000 -0.42600
H3 H -0.28200 -0.01300 -0.28500
H4 H -0.41400 0.00700 -0.29900
H5 H -0.49100 0.15600 -0.10300
H6 H -0.36100 0.14400 -0.08700
H7 H -0.47100 0.21400 0.09900
H8 H -0.48000 0.08800 0.06400
H9 H -0.38200 0.04000 0.23500
H10 H -0.38200 0.16900 0.26700
H11 H -0.17200 0.06100 0.25300
H12 H -0.23500 0.04400 0.35600
H13 H 0.01400 -0.25100 0.23300
H14 H -0.02300 -0.12000 0.32900
H15 H 0.02000 -0.05100 0.17600
H16 H 0.13800 -0.16800 0.18900
H17 H 0.22300 -0.22300 -0.00500
H18 H 0.11200 -0.10900 -0.03000
H19 H 0.21400 -0.27000 -0.20600
H20 H 0.17700 -0.35400 -0.15800
H21 H 0.07300 -0.38000 -0.32900
H22 H 0.10900 -0.29500 -0.37700
H23 H -0.10300 -0.15600 -0.36000
H24 H -0.06200 -0.28500 -0.46000
H25 H -0.05100 -0.45000 -0.35500
H26 H -0.15200 -0.41900 -0.44000
H27 H -0.28900 -0.37000 -0.26900
H28 H -0.19500 -0.51400 -0.31900
H29 H -0.22400 -0.53300 -0.12500
H30 H -0.31200 -0.38800 -0.07200
H31 H -0.21400 -0.48000 0.07700
H32 H -0.09200 -0.50600 0.01500
H33 H -0.07600 -0.36100 0.20200
H34 H -0.19700 -0.34800 0.25400
H35? H -0.28900 0.00000 0.27900
H36? H -0.18200 0.00000 0.35700
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb1 O1 2.887 1_555 1_555
O1 C2 1.429 1_555 1_555
O2 Rb1 2.866 1_555 1_555
O3 Rb1 2.852 1_555 1_555
O4 Rb1 2.928 1_555 1_555
O5 Rb1 2.923 1_555 1_555
O6 Rb1 2.872 1_555 1_555
N1 Rb1 2.997 1_555 1_555
N2 Rb1 2.977 1_555 1_555
C1 N1 1.471 1_555 1_555
C2 C1 1.513 1_555 1_555
C3 O1 1.421 1_555 1_555
C4 O2 1.392 1_555 1_555
C5 O2 1.410 1_555 1_555
C6 N2 1.464 1_555 1_555
C7 N2 1.441 1_555 1_555
C8 O3 1.408 1_555 1_555
C9 O3 1.405 1_555 1_555
C10 O4 1.397 1_555 1_555
C11 O4 1.401 1_555 1_555
C12 N1 1.492 1_555 1_555
C13 N1 1.472 1_555 1_555
C14 O5 1.407 1_555 1_555
C15 O5 1.409 1_555 1_555
C16 O6 1.421 1_555 1_555
C17 O6 1.428 1_555 1_555
C18 N2 1.514 1_555 1_555
H1 C1 0.951 1_555 1_555
H2 C1 0.957 1_555 1_555
H3 C2 0.947 1_555 1_555
H4 C2 0.949 1_555 1_555
H5 C3 0.946 1_555 1_555
H6 C3 0.960 1_555 1_555
H7 C4 0.950 1_555 1_555
H8 C4 0.963 1_555 1_555
H9 C5 0.944 1_555 1_555
H10 C5 0.947 1_555 1_555
H11 C6 0.957 1_555 1_555
H12 C6 0.957 1_555 1_555
H13 C7 0.946 1_555 1_555
H14 C7 0.956 1_555 1_555
H15 C8 0.951 1_555 1_555
H16 C8 0.947 1_555 1_555
H17 C9 0.944 1_555 1_555
H18 C9 0.943 1_555 1_555
H19 C10 0.944 1_555 1_555
H20 C10 0.955 1_555 1_555
H21 C11 0.948 1_555 1_555
H22 C11 0.955 1_555 1_555
H23 C12 0.951 1_555 1_555
H24 C12 0.950 1_555 1_555
H25 C13 0.952 1_555 1_555
H26 C13 0.952 1_555 1_555
H27 C14 0.948 1_555 1_555
H28 C14 0.953 1_555 1_555
H29 C15 0.954 1_555 1_555
H30 C15 0.955 1_555 1_555
H31 C16 0.940 1_555 1_555
H32 C16 0.951 1_555 1_555
H33 C17 0.941 1_555 1_555
H34 C17 0.964 1_555 1_555
C3 C4 1.470 1_555 1_555
C5 C6 1.465 1_555 1_555
C7 C8 1.546 1_555 1_555
C9 C10 1.467 1_555 1_555
C11 C12 1.506 1_555 1_555
C13 C14 1.513 1_555 1_555
C15 C16 1.496 1_555 1_555
C17 C18 1.483 1_555 1_555
#END

data_CSD_CIF_JAPVOL
_audit_creation_date 1990-02-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JAPVOL
_chemical_formula_sum 'C12 H24 O6 Rb2'
_chemical_formula_moiety
;
C12 H24 O6 Rb1 1+,Rb1 1-
;
_journal_coden_Cambridge 4
_journal_volume 111
_journal_year 1989
_journal_page_first 5707
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"D.L.Ward"
"J.L.Dye"
_chemical_name_systematic
;
(18-Crown-6)-rubidium rubidide
;
_cell_volume   2302.690
_exptl_crystal_density_diffrn 1.26
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.044
_refine_ls_wR_factor_gt 0.044
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.852(4)
_cell_length_b 8.614(2)
_cell_length_c 18.075(4)
_cell_angle_alpha 90
_cell_angle_beta 95.26(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Rb 1.95
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb 0.75030(9) 0.3521(2) -0.17282(7)
Rb2 Rb 0.74750(6) 0.1661(1) 0.07977(5)
O1 O 0.8926(4) 0.3229(7) 0.1801(3)
O2 O 0.7093(4) 0.4211(7) 0.1791(3)
O3 O 0.5774(4) 0.1885(7) 0.1568(3)
O4 O 0.6140(5) -0.0803(7) 0.0751(3)
O5 O 0.7987(5) -0.1734(7) 0.0765(3)
O6 O 0.9323(4) 0.0609(8) 0.0963(3)
C1 C 0.8670(6) 0.482(1) 0.1829(5)
C2 C 0.7842(7) 0.494(1) 0.2227(5)
C3 C 0.6285(6) 0.424(1) 0.2124(5)
C4 C 0.5551(6) 0.348(1) 0.1634(5)
C5 C 0.5085(7) 0.106(1) 0.1137(6)
C6 C 0.5326(7) -0.063(1) 0.1121(6)
C7 C 0.6432(7) -0.238(1) 0.0726(6)
C8 C 0.7232(8) -0.245(1) 0.0337(6)
C9 C 0.8793(7) -0.172(1) 0.0387(6)
C10 C 0.9544(7) -0.100(1) 0.0876(6)
C11 C 0.9987(6) 0.139(1) 0.1437(5)
C12 C 0.9739(6) 0.307(1) 0.1455(6)
H1 H 0.85500 0.52200 0.13400
H2 H 0.91400 0.54000 0.20900
H3 H 0.79400 0.44300 0.26900
H4 H 0.77100 0.60000 0.23000
H5 H 0.61200 0.52900 0.22000
H6 H 0.63700 0.37200 0.25900
H7 H 0.50000 0.35700 0.18600
H8 H 0.54900 0.39600 0.11600
H9 H 0.50000 0.14700 0.06500
H10 H 0.45400 0.11500 0.13700
H11 H 0.54100 -0.10600 0.16100
H12 H 0.48500 -0.11600 0.08400
H13 H 0.59700 -0.30100 0.04800
H14 H 0.65700 -0.27400 0.12200
H15 H 0.73700 -0.35100 0.02500
H16 H 0.71200 -0.19200 -0.01200
H17 H 0.86900 -0.11400 -0.00600
H18 H 0.89500 -0.27600 0.02700
H19 H 0.96000 -0.15100 0.13500
H20 H 1.01000 -0.11000 0.06500
H21 H 1.05600 0.12800 0.12500
H22 H 1.00100 0.09700 0.19200
H23 H 1.02100 0.36400 0.17300
H24 H 0.96500 0.34600 0.09600
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb2 O1 3.007 1_555 1_555
O1 C1 1.424 1_555 1_555
O2 Rb2 2.925 1_555 1_555
O3 Rb2 3.001 1_555 1_555
O4 Rb2 2.900 1_555 1_555
O5 Rb2 3.024 1_555 1_555
O6 Rb2 2.880 1_555 1_555
C1 C2 1.484 1_555 1_555
C2 O2 1.446 1_555 1_555
C3 O2 1.391 1_555 1_555
C4 O3 1.421 1_555 1_555
C5 O3 1.419 1_555 1_555
C6 O4 1.442 1_555 1_555
C7 O4 1.428 1_555 1_555
C8 O5 1.441 1_555 1_555
C9 O5 1.432 1_555 1_555
C10 O6 1.436 1_555 1_555
C11 O6 1.416 1_555 1_555
C12 O1 1.416 1_555 1_555
H1 C1 0.950 1_555 1_555
H2 C1 0.948 1_555 1_555
H3 C2 0.945 1_555 1_555
H4 C2 0.946 1_555 1_555
H5 C3 0.950 1_555 1_555
H6 C3 0.952 1_555 1_555
H7 C4 0.951 1_555 1_555
H8 C4 0.948 1_555 1_555
H9 C5 0.946 1_555 1_555
H10 C5 0.949 1_555 1_555
H11 C6 0.956 1_555 1_555
H12 C6 0.949 1_555 1_555
H13 C7 0.952 1_555 1_555
H14 C7 0.950 1_555 1_555
H15 C8 0.952 1_555 1_555
H16 C8 0.945 1_555 1_555
H17 C9 0.950 1_555 1_555
H18 C9 0.954 1_555 1_555
H19 C10 0.960 1_555 1_555
H20 C10 0.958 1_555 1_555
H21 C11 0.949 1_555 1_555
H22 C11 0.943 1_555 1_555
H23 C12 0.956 1_555 1_555
H24 C12 0.953 1_555 1_555
C3 C4 1.491 1_555 1_555
C5 C6 1.500 1_555 1_555
C7 C8 1.436 1_555 1_555
C9 C10 1.493 1_555 1_555
C11 C12 1.494 1_555 1_555
#END

data_CSD_CIF_JEMKIV
_audit_creation_date 1991-02-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JEMKIV
_database_code_depnum_ccdc_archive 'CCDC 1184624'
_chemical_formula_sum 'C52 H76 Li2 N4 O4'
_chemical_formula_moiety
;
C16 H32 Li1 O4 1+,C36 H44 Li1 N4 1-
;
_journal_coden_Cambridge 182
_journal_year 1990
_journal_page_first 976
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"J.Arnold"
_chemical_name_systematic
;
Octaethylporphyrinato-lithium tetrakis(tetrahydrofuran)-lithium
;
_cell_volume   4917.550
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.13
_exptl_special_details
;
Moisture-sensitive

;
_diffrn_ambient_temperature 188.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0543
_refine_ls_wR_factor_gt 0.0543
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'I 2/a'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2+z
3 1/2-x,y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-1/2-z
7 -1/2+x,-y,z
8 x,-1/2-y,-1/2+z
_cell_length_a 19.904(4)
_cell_length_b 12.693(2)
_cell_length_c 20.719(5)
_cell_angle_alpha 90
_cell_angle_beta 110.04(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.98
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.1729(2) 0.1203(3) 0.0030(2)
O2 O 0.2191(2) -0.0401(3) -0.0827(2)
C1 C 0.1264(3) 0.1721(4) -0.0572(3)
C2 C 0.1221(3) 0.2858(4) -0.0382(3)
C3 C 0.1614(3) 0.2920(4) 0.0380(3)
C4 C 0.1698(3) 0.1792(4) 0.0607(2)
C5 C 0.1527(3) -0.0953(5) -0.1044(3)
C6 C 0.1608(3) -0.1858(4) -0.1441(3)
C7 C 0.2347(3) -0.1803(5) -0.1441(3)
C8 C 0.2662(3) -0.0882(6) -0.1129(3)
Li1 Li 0.25000 0.0357(9) 0.00000
H1 H 0.08020 0.14110 -0.07110
H2 H 0.14530 0.16730 -0.09320
H3 H 0.07370 0.30650 -0.04870
H4 H 0.14430 0.32970 -0.06200
H5 H 0.13420 0.32980 0.06010
H6 H 0.20660 0.32460 0.04750
H7 H 0.21270 0.16990 0.09870
H8 H 0.13020 0.15720 0.07290
H9 H 0.11550 -0.05080 -0.13200
H10 H 0.14150 -0.11820 -0.06560
H11 H 0.12780 -0.18170 -0.18980
H12 H 0.15330 -0.24930 -0.12340
H13 H 0.23440 -0.18150 -0.18980
H14 H 0.26100 -0.23870 -0.11940
H15 H 0.31060 -0.10400 -0.07790
H16 H 0.27380 -0.04280 -0.14570
N1 N 0.5354(2) 0.1487(3) 0.0288(2)
N2 N 0.4731(2) 0.0425(3) -0.1007(2)
C9 C 0.5646(2) 0.1872(3) 0.0946(2)
C10 C 0.5848(2) 0.2975(3) 0.0938(2)
C11 C 0.5672(2) 0.3244(3) 0.0263(2)
C12 C 0.5361(2) 0.2315(4) -0.0126(2)
C13 C 0.5079(2) 0.2256(4) -0.0847(2)
C14 C 0.4769(2) 0.1407(4) -0.1260(2)
C15 C 0.4447(2) 0.1416(4) -0.2009(2)
C16 C 0.4232(2) 0.0417(4) -0.2203(2)
C17 C 0.4413(2) -0.0199(4) -0.1571(2)
C18 C 0.5743(2) 0.1259(4) 0.1530(2)
C19 C 0.6159(3) 0.3669(4) 0.1551(2)
C20 C 0.5591(3) 0.4203(4) 0.1778(2)
C21 C 0.5833(2) 0.4264(4) -0.0012(2)
C22 C 0.6549(3) 0.4254(4) -0.0123(3)
C23 C 0.4329(3) 0.2391(4) -0.2451(2)
C24 C 0.3659(3) 0.2994(4) -0.2473(3)
C25 C 0.3863(2) 0.0006(4) -0.2908(2)
C26 C 0.3056(3) -0.0056(5) -0.3095(3)
Li2 Li 0.50000 0.00000 0.00000
H17 H 0.51060 0.28890 -0.10840
H18 H 0.59440 0.16140 0.19590
H19 H 0.64400 0.41980 0.14400
H20 H 0.64560 0.32530 0.19200
H21 H 0.58200 0.46310 0.21680
H22 H 0.52960 0.46250 0.14150
H23 H 0.53120 0.36790 0.18940
H24 H 0.58390 0.48080 0.03050
H25 H 0.54670 0.44030 -0.04380
H26 H 0.66230 0.49200 -0.02970
H27 H 0.69180 0.41230 0.03010
H28 H 0.65460 0.37190 -0.04420
H29 H 0.42830 0.21900 -0.29050
H30 H 0.47300 0.28430 -0.22710
H31 H 0.36090 0.35970 -0.27560
H32 H 0.32540 0.25500 -0.26560
H33 H 0.37020 0.32040 -0.20210
H34 H 0.40380 -0.06820 -0.29370
H35 H 0.39680 0.04550 -0.32260
H36 H 0.28530 -0.03210 -0.35480
H37 H 0.29460 -0.05070 -0.27820
H38 H 0.28760 0.06290 -0.30710
O1B O 0.3271(2) 0.1203(3) -0.0030(2)
O2B O 0.2809(2) -0.0401(3) 0.0827(2)
C1B C 0.3736(3) 0.1721(4) 0.0572(3)
C4B C 0.3302(3) 0.1792(4) -0.0607(2)
C5B C 0.3473(3) -0.0953(5) 0.1044(3)
C8B C 0.2338(3) -0.0882(6) 0.1129(3)
C2B C 0.3779(3) 0.2858(4) 0.0382(3)
H1B H 0.41980 0.14110 0.07110
H2B H 0.35470 0.16730 0.09320
C3B C 0.3386(3) 0.2920(4) -0.0380(3)
H7B H 0.28730 0.16990 -0.09870
H8B H 0.36980 0.15720 -0.07290
C6B C 0.3392(3) -0.1858(4) 0.1441(3)
H9B H 0.38450 -0.05080 0.13200
H10B H 0.35850 -0.11820 0.06560
C7B C 0.2653(3) -0.1803(5) 0.1441(3)
H15B H 0.18940 -0.10400 0.07790
H16B H 0.22620 -0.04280 0.14570
H3B H 0.42630 0.30650 0.04870
H4B H 0.35570 0.32970 0.06200
H5B H 0.36580 0.32980 -0.06010
H6B H 0.29340 0.32460 -0.04750
H11B H 0.37220 -0.18170 0.18980
H12B H 0.34670 -0.24930 0.12340
H13B H 0.26560 -0.18150 0.18980
H14B H 0.23900 -0.23870 0.11940
C18D C 0.4257(2) -0.1259(4) -0.1530(2)
C17D C 0.5587(2) 0.0199(4) 0.1571(2)
N1D N 0.4646(2) -0.1487(3) -0.0288(2)
N2D N 0.5269(2) -0.0425(3) 0.1007(2)
C9D C 0.4354(2) -0.1872(3) -0.0946(2)
H18D H 0.40560 -0.16140 -0.19590
C16D C 0.5768(2) -0.0417(4) 0.2203(2)
C12D C 0.4639(2) -0.2315(4) 0.0126(2)
C14D C 0.5231(2) -0.1407(4) 0.1260(2)
C10D C 0.4152(2) -0.2975(3) -0.0938(2)
C15D C 0.5553(2) -0.1416(4) 0.2009(2)
C25D C 0.6137(2) -0.0006(4) 0.2908(2)
C11D C 0.4328(2) -0.3244(3) -0.0263(2)
C13D C 0.4921(2) -0.2256(4) 0.0847(2)
C19D C 0.3841(3) -0.3669(4) -0.1551(2)
C23D C 0.5671(3) -0.2391(4) 0.2451(2)
C26D C 0.6944(3) 0.0056(5) 0.3095(3)
H34D H 0.59620 0.06820 0.29370
H35D H 0.60320 -0.04550 0.32260
C21D C 0.4167(2) -0.4264(4) 0.0012(2)
H17D H 0.48940 -0.28890 0.10840
C20D C 0.4409(3) -0.4203(4) -0.1778(2)
H19D H 0.35600 -0.41980 -0.14400
H20D H 0.35440 -0.32530 -0.19200
C24D C 0.6341(3) -0.2994(4) 0.2473(3)
H29D H 0.57170 -0.21900 0.29050
H30D H 0.52700 -0.28430 0.22710
H36D H 0.71470 0.03210 0.35480
H37D H 0.70540 0.05070 0.27820
H38D H 0.71240 -0.06290 0.30710
C22D C 0.3451(3) -0.4254(4) 0.0123(3)
H24D H 0.41610 -0.48080 -0.03050
H25D H 0.45330 -0.44030 0.04380
H21D H 0.41800 -0.46310 -0.21680
H22D H 0.47040 -0.46250 -0.14150
H23D H 0.46880 -0.36790 -0.18940
H31D H 0.63910 -0.35970 0.27560
H32D H 0.67460 -0.25500 0.26560
H33D H 0.62980 -0.32040 0.20210
H26D H 0.33770 -0.49200 0.02970
H27D H 0.30820 -0.41230 -0.03010
H28D H 0.34540 -0.37190 0.04420
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.433 1_555 1_555
O2 C5 1.426 1_555 1_555
C1 C2 1.506 1_555 1_555
C2 C3 1.505 1_555 1_555
C3 C4 1.498 1_555 1_555
C4 O1 1.429 1_555 1_555
C5 C6 1.454 1_555 1_555
C6 C7 1.473 1_555 1_555
C7 C8 1.378 1_555 1_555
C8 O2 1.430 1_555 1_555
Li1 O1 1.891 1_555 1_555
H1 C1 0.950 1_555 1_555
H2 C1 0.945 1_555 1_555
H3 C2 0.949 1_555 1_555
H4 C2 0.948 1_555 1_555
H5 C3 0.950 1_555 1_555
H6 C3 0.948 1_555 1_555
H7 C4 0.950 1_555 1_555
H8 C4 0.949 1_555 1_555
H9 C5 0.951 1_555 1_555
H10 C5 0.950 1_555 1_555
H11 C6 0.951 1_555 1_555
H12 C6 0.949 1_555 1_555
H13 C7 0.945 1_555 1_555
H14 C7 0.950 1_555 1_555
H15 C8 0.953 1_555 1_555
H16 C8 0.942 1_555 1_555
N1 C9 1.376 1_555 1_555
N2 C14 1.364 1_555 1_555
C9 C10 1.458 1_555 1_555
C10 C11 1.364 1_555 1_555
C11 C12 1.443 1_555 1_555
C12 N1 1.360 1_555 1_555
C13 C12 1.406 1_555 1_555
C14 C13 1.383 1_555 1_555
C15 C14 1.462 1_555 1_555
C16 C15 1.355 1_555 1_555
C17 N2 1.374 1_555 1_555
C18 C9 1.395 1_555 1_555
C19 C10 1.494 1_555 1_555
C20 C19 1.524 1_555 1_555
C21 C11 1.493 1_555 1_555
C22 C21 1.519 1_555 1_555
C23 C15 1.509 1_555 1_555
C24 C23 1.525 1_555 1_555
C25 C16 1.487 1_555 1_555
C26 C25 1.520 1_555 1_555
Li2 N1 2.031 1_555 1_555
H17 C13 0.953 1_555 1_555
H18 C18 0.954 1_555 1_555
H19 C19 0.951 1_555 1_555
H20 C19 0.950 1_555 1_555
H21 C20 0.950 1_555 1_555
H22 C20 0.946 1_555 1_555
H23 C20 0.949 1_555 1_555
H24 C21 0.950 1_555 1_555
H25 C21 0.949 1_555 1_555
H26 C22 0.950 1_555 1_555
H27 C22 0.947 1_555 1_555
H28 C22 0.946 1_555 1_555
H29 C23 0.948 1_555 1_555
H30 C23 0.949 1_555 1_555
H31 C24 0.948 1_555 1_555
H32 C24 0.950 1_555 1_555
H33 C24 0.949 1_555 1_555
H34 C25 0.950 1_555 1_555
H35 C25 0.947 1_555 1_555
H36 C26 0.947 1_555 1_555
H37 C26 0.945 1_555 1_555
H38 C26 0.948 1_555 1_555
O1B Li1 1.891 1_555 1_555
O2B Li1 1.876 1_555 1_555
C1B O1B 1.433 1_555 1_555
C4B O1B 1.429 1_555 1_555
C5B O2B 1.426 1_555 1_555
C8B O2B 1.430 1_555 1_555
C2B C1B 1.506 1_555 1_555
H1B C1B 0.950 1_555 1_555
H2B C1B 0.945 1_555 1_555
C3B C4B 1.498 1_555 1_555
H7B C4B 0.950 1_555 1_555
H8B C4B 0.949 1_555 1_555
C6B C5B 1.454 1_555 1_555
H9B C5B 0.951 1_555 1_555
H10B C5B 0.950 1_555 1_555
C7B C8B 1.378 1_555 1_555
H15B C8B 0.953 1_555 1_555
H16B C8B 0.942 1_555 1_555
H3B C2B 0.949 1_555 1_555
H4B C2B 0.948 1_555 1_555
H5B C3B 0.950 1_555 1_555
H6B C3B 0.948 1_555 1_555
H11B C6B 0.951 1_555 1_555
H12B C6B 0.949 1_555 1_555
H13B C7B 0.945 1_555 1_555
H14B C7B 0.950 1_555 1_555
C18D C17 1.390 1_555 1_555
C17D C18 1.390 1_555 1_555
N1D Li2 2.031 1_555 1_555
N2D Li2 2.041 1_555 1_555
C9D C18D 1.395 1_555 1_555
H18D C18D 0.954 1_555 1_555
C16D C17D 1.460 1_555 1_555
C12D N1D 1.360 1_555 1_555
C14D N2D 1.364 1_555 1_555
C10D C9D 1.458 1_555 1_555
C15D C16D 1.355 1_555 1_555
C25D C16D 1.487 1_555 1_555
C11D C12D 1.443 1_555 1_555
C13D C12D 1.406 1_555 1_555
C19D C10D 1.494 1_555 1_555
C23D C15D 1.509 1_555 1_555
C26D C25D 1.520 1_555 1_555
H34D C25D 0.950 1_555 1_555
H35D C25D 0.947 1_555 1_555
C21D C11D 1.493 1_555 1_555
H17D C13D 0.953 1_555 1_555
C20D C19D 1.524 1_555 1_555
H19D C19D 0.951 1_555 1_555
H20D C19D 0.950 1_555 1_555
C24D C23D 1.525 1_555 1_555
H29D C23D 0.948 1_555 1_555
H30D C23D 0.949 1_555 1_555
H36D C26D 0.947 1_555 1_555
H37D C26D 0.945 1_555 1_555
H38D C26D 0.948 1_555 1_555
C22D C21D 1.519 1_555 1_555
H24D C21D 0.950 1_555 1_555
H25D C21D 0.949 1_555 1_555
H21D C20D 0.950 1_555 1_555
H22D C20D 0.946 1_555 1_555
H23D C20D 0.949 1_555 1_555
H31D C24D 0.948 1_555 1_555
H32D C24D 0.950 1_555 1_555
H33D C24D 0.949 1_555 1_555
H26D C22D 0.950 1_555 1_555
H27D C22D 0.947 1_555 1_555
H28D C22D 0.946 1_555 1_555
O2 Li1 1.876 1_555 1_555
N2 Li2 2.041 1_555 1_555
C16 C17 1.460 1_555 1_555
C2B C3B 1.505 1_555 1_555
C6B C7B 1.473 1_555 1_555
C17D N2D 1.374 1_555 1_555
N1D C9D 1.376 1_555 1_555
C14D C15D 1.462 1_555 1_555
C14D C13D 1.383 1_555 1_555
C10D C11D 1.364 1_555 1_555
#END

data_CSD_CIF_JEPMEW
_audit_creation_date 1991-03-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JEPMEW
_chemical_formula_sum 'C20 H40 Cs1 K1 O10'
_chemical_formula_moiety
;
C20 H40 Cs1 O10 1+,K1 1-
;
_journal_coeditor_code "IUCr CR0151"
_journal_coden_Cambridge 591
_journal_volume 46
_journal_year 1990
_journal_page_first 1838
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"D.L.Ward"
"Rui H.Wang"
"J.L.Dye"
_chemical_name_systematic
;
bis(15-Crown-5)-cesium potassium
;
_chemical_name_common
;
bis(15-Crown-5)-cesium kalide
;
_cell_volume   1676.619
_exptl_crystal_colour 'dark grey'
_exptl_crystal_density_diffrn 1.21
_exptl_special_details
;
Isostructural with Rb(15C5)2.Na and Rb(15C5)2.Rb

;
_diffrn_ambient_temperature 213
_refine_special_details
;
C(8a) and C(8b) and their associated hydrogens are all disordered over two 
sites with equal occupancies.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.067
_refine_ls_wR_factor_gt 0.067
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,z
8 -1/2+x,-1/2-y,z
_cell_length_a 11.537(4)
_cell_length_b 13.679(3)
_cell_length_c 10.624(3)
_cell_angle_alpha 90
_cell_angle_beta 90.12(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cs 2.10
K 1.33
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.50000 0.00000 0.50000
K1 K 0.50000 0.50000 0.00000
O1 O 0.4754(7) 0.00000 0.2033(8)
O2 O 0.5141(5) -0.1790(4) 0.3301(5)
O3 O 0.7271(5) -0.1056(4) 0.4388(6)
C1 C 0.4117(8) -0.0877(7) 0.1790(8)
C2 C 0.4872(9) -0.1710(7) 0.204(1)
C3 C 0.614(1) -0.2347(6) 0.3558(9)
C4 C 0.7228(8) -0.1789(8) 0.347(1)
C5? C 0.828(1) -0.031(1) 0.470(2)
C6 C 0.819(1) -0.055(1) 0.384(2)
H1 H 0.391(6) -0.073(5) 0.110(7)
H2 H 0.369(6) -0.075(5) 0.237(7)
H3 H 0.461(6) -0.218(6) 0.179(7)
H4 H 0.543(4) -0.154(4) 0.167(4)
H5 H 0.600(6) -0.288(5) 0.314(6)
H6 H 0.605(5) -0.239(4) 0.420(5)
H7 H 0.778(6) -0.209(5) 0.345(6)
H8 H 0.734(6) -0.153(6) 0.284(7)
H9? H 0.90200 -0.06100 0.46500
H10? H 0.81600 -0.00800 0.55400
H11 H 0.80200 -0.03300 0.30100
H12 H 0.88800 -0.09100 0.38400
O1D O 0.5246(7) 0.00000 0.7967(8)
O2D O 0.4859(5) 0.1790(4) 0.6699(5)
O2B O 0.4859(5) -0.1790(4) 0.6699(5)
O2F O 0.5141(5) 0.1790(4) 0.3301(5)
O3D O 0.2729(5) 0.1056(4) 0.5612(6)
O3B O 0.2729(5) -0.1056(4) 0.5612(6)
O3F O 0.7271(5) 0.1056(4) 0.4388(6)
C1F C 0.4117(8) 0.0877(7) 0.1790(8)
C6F C 0.819(1) 0.055(1) 0.384(2)
C1D C 0.5883(8) 0.0877(7) 0.8210(8)
C1B C 0.5883(8) -0.0877(7) 0.8210(8)
C2D C 0.5128(9) 0.1710(7) 0.796(1)
C3D C 0.386(1) 0.2347(6) 0.6442(9)
C2B C 0.5128(9) -0.1710(7) 0.796(1)
C3B C 0.386(1) -0.2347(6) 0.6442(9)
C2F C 0.4872(9) 0.1710(7) 0.204(1)
C3F C 0.614(1) 0.2347(6) 0.3558(9)
C4D C 0.2772(8) 0.1789(8) 0.653(1)
C6D C 0.181(1) 0.055(1) 0.616(2)
C4B C 0.2772(8) -0.1789(8) 0.653(1)
C6B C 0.181(1) -0.055(1) 0.616(2)
C4F C 0.7228(8) 0.1789(8) 0.347(1)
H1F H 0.391(6) 0.073(5) 0.110(7)
H2F H 0.369(6) 0.075(5) 0.237(7)
H11F H 0.80200 0.03300 0.30100
H12F H 0.88800 0.09100 0.38400
H1D H 0.609(6) 0.073(5) 0.890(7)
H2D H 0.631(6) 0.075(5) 0.763(7)
H1B H 0.609(6) -0.073(5) 0.890(7)
H2B H 0.631(6) -0.075(5) 0.763(7)
H3D H 0.539(6) 0.218(6) 0.821(7)
H4D H 0.457(4) 0.154(4) 0.833(4)
H5D H 0.400(6) 0.288(5) 0.686(6)
H6D H 0.395(5) 0.239(4) 0.580(5)
H3B H 0.539(6) -0.218(6) 0.821(7)
H4B H 0.457(4) -0.154(4) 0.833(4)
H5B H 0.400(6) -0.288(5) 0.686(6)
H6B H 0.395(5) -0.239(4) 0.580(5)
H3F H 0.461(6) 0.218(6) 0.179(7)
H4F H 0.543(4) 0.154(4) 0.167(4)
H5F H 0.600(6) 0.288(5) 0.314(6)
H6F H 0.605(5) 0.239(4) 0.420(5)
H7D H 0.222(6) 0.209(5) 0.655(6)
H8D H 0.266(6) 0.153(6) 0.716(7)
H11D H 0.19800 0.03300 0.69900
H12D H 0.11200 0.09100 0.61600
H7B H 0.222(6) -0.209(5) 0.655(6)
H8B H 0.266(6) -0.153(6) 0.716(7)
H11B H 0.19800 -0.03300 0.69900
H12B H 0.11200 -0.09100 0.61600
H7F H 0.778(6) 0.209(5) 0.345(6)
H8F H 0.734(6) 0.153(6) 0.284(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cs1 O1 3.164 1_555 1_555
O1 C1 1.430 1_555 1_555
O2 Cs1 3.046 1_555 1_555
O3 Cs1 3.063 1_555 1_555
C1 C2 1.458 1_555 1_555
C2 O2 1.379 1_555 1_555
C3 O2 1.408 1_555 1_555
C4 O3 1.400 1_555 1_555
C6 O3 1.395 1_555 1_555
H1 C1 0.796 1_555 1_555
H2 C1 0.809 1_555 1_555
H3 C2 0.758 1_555 1_555
H4 C2 0.790 1_555 1_555
H5 C3 0.869 1_555 1_555
H6 C3 0.693 1_555 1_555
H7 C4 0.759 1_555 1_555
H8 C4 0.768 1_555 1_555
H11 C6 0.952 1_555 1_555
H12 C6 0.936 1_555 1_555
O1D Cs1 3.164 1_555 1_555
O2D Cs1 3.046 1_555 1_555
O2B Cs1 3.046 1_555 1_555
O2F Cs1 3.046 1_555 1_555
O3D Cs1 3.063 1_555 1_555
O3B Cs1 3.063 1_555 1_555
O3F Cs1 3.063 1_555 1_555
C1F O1 1.430 1_555 1_555
C6F C6 1.505 1_555 1_555
C1D O1D 1.430 1_555 1_555
C1B O1D 1.430 1_555 1_555
C2D O2D 1.379 1_555 1_555
C3D O2D 1.408 1_555 1_555
C2B O2B 1.379 1_555 1_555
C3B O2B 1.408 1_555 1_555
C2F O2F 1.379 1_555 1_555
C3F O2F 1.408 1_555 1_555
C4D O3D 1.400 1_555 1_555
C6D O3D 1.395 1_555 1_555
C4B O3B 1.400 1_555 1_555
C6B O3B 1.395 1_555 1_555
C4F O3F 1.400 1_555 1_555
H1F C1F 0.796 1_555 1_555
H2F C1F 0.809 1_555 1_555
H11F C6F 0.952 1_555 1_555
H12F C6F 0.936 1_555 1_555
H1D C1D 0.796 1_555 1_555
H2D C1D 0.809 1_555 1_555
H1B C1B 0.796 1_555 1_555
H2B C1B 0.809 1_555 1_555
H3D C2D 0.758 1_555 1_555
H4D C2D 0.790 1_555 1_555
H5D C3D 0.869 1_555 1_555
H6D C3D 0.693 1_555 1_555
H3B C2B 0.758 1_555 1_555
H4B C2B 0.790 1_555 1_555
H5B C3B 0.869 1_555 1_555
H6B C3B 0.693 1_555 1_555
H3F C2F 0.758 1_555 1_555
H4F C2F 0.790 1_555 1_555
H5F C3F 0.869 1_555 1_555
H6F C3F 0.693 1_555 1_555
H7D C4D 0.759 1_555 1_555
H8D C4D 0.768 1_555 1_555
H11D C6D 0.952 1_555 1_555
H12D C6D 0.936 1_555 1_555
H7B C4B 0.759 1_555 1_555
H8B C4B 0.768 1_555 1_555
H11B C6B 0.952 1_555 1_555
H12B C6B 0.936 1_555 1_555
H7F C4F 0.759 1_555 1_555
H8F C4F 0.768 1_555 1_555
C3 C4 1.472 1_555 1_555
O3F C6F 1.395 1_555 1_555
C1F C2F 1.458 1_555 1_555
C1D C2D 1.458 1_555 1_555
C1B C2B 1.458 1_555 1_555
C3D C4D 1.472 1_555 1_555
C3B C4B 1.472 1_555 1_555
C3F C4F 1.472 1_555 1_555
C6D C6B 1.505 1_555 1_555
#END

data_CSD_CIF_JEPMIA
_audit_creation_date 1991-03-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JEPMIA
_chemical_formula_sum 'C20 H40 O10 Rb2'
_chemical_formula_moiety
;
C20 H40 O10 Rb1 1+,Rb1 1-
;
_journal_coeditor_code "IUCr CR0151"
_journal_coden_Cambridge 591
_journal_volume 46
_journal_year 1990
_journal_page_first 1838
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"D.L.Ward"
"Rui H.Wang"
"J.L.Dye"
_chemical_name_systematic
;
bis(15-Crown-5)-rubidium rubidide
;
_cell_volume   1701.297
_exptl_crystal_colour 'dark grey'
_exptl_crystal_density_diffrn 1.19
_exptl_special_details
;
monoclinic polymorph
Isostructural with Rb(15C5)2.Na and Cs(15C5)2.K

;
_diffrn_ambient_temperature 222
_refine_special_details
;
C(8a) and C(8b) and their associated hydrogens are all disordered over two 
sites with equal occupancies.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,z
8 -1/2+x,-1/2-y,z
_cell_length_a 11.635(3)
_cell_length_b 13.855(5)
_cell_length_c 10.556(3)
_cell_angle_alpha 90
_cell_angle_beta 88.82(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
O 0.68
Rb 1.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb 0.50000 0.00000 0.50000
Rb2 Rb 0.50000 0.50000 0.00000
O1 O 0.4703(6) 0.00000 0.2112(6)
O2 O 0.5127(4) -0.1756(3) 0.3353(4)
O3 O 0.7210(4) -0.1041(3) 0.4454(5)
C1 C 0.4084(6) -0.0855(5) 0.1857(6)
C2 C 0.4878(7) -0.1665(5) 0.2058(6)
C3 C 0.6128(6) -0.2293(5) 0.3633(8)
C4 C 0.7201(6) -0.1749(6) 0.3492(8)
C5 C 0.80770 -0.04680 0.39840
C6? C 0.81240 0.03900 0.47780
H1 H 0.37890 -0.08530 0.10380
H2 H 0.34670 -0.09150 0.24830
H3 H 0.45610 -0.22500 0.17660
H4 H 0.55680 -0.15220 0.15670
H5 H 0.61740 -0.28240 0.30630
H6 H 0.60740 -0.25240 0.44810
H7 H 0.78510 -0.21590 0.35250
H8 H 0.72170 -0.14350 0.26900
H9 H 0.79950 -0.03930 0.30510
H10 H 0.89020 -0.08910 0.38470
H11? H 0.89230 0.04430 0.43880
H12? H 0.81700 -0.00700 0.54470
O1D O 0.5297(6) 0.00000 0.7888(6)
O2D O 0.4873(4) 0.1756(3) 0.6647(4)
O2B O 0.4873(4) -0.1756(3) 0.6647(4)
O2F O 0.5127(4) 0.1756(3) 0.3353(4)
O3D O 0.2790(4) 0.1041(3) 0.5546(5)
O3B O 0.2790(4) -0.1041(3) 0.5546(5)
O3F O 0.7210(4) 0.1041(3) 0.4454(5)
C1F C 0.4084(6) 0.0855(5) 0.1857(6)
C5F C 0.80770 0.04680 0.39840
C1D C 0.5916(6) 0.0855(5) 0.8143(6)
C1B C 0.5916(6) -0.0855(5) 0.8143(6)
C2D C 0.5122(7) 0.1665(5) 0.7942(6)
C3D C 0.3872(6) 0.2293(5) 0.6367(8)
C2B C 0.5122(7) -0.1665(5) 0.7942(6)
C3B C 0.3872(6) -0.2293(5) 0.6367(8)
C2F C 0.4878(7) 0.1665(5) 0.2058(6)
C3F C 0.6128(6) 0.2293(5) 0.3633(8)
C4D C 0.2799(6) 0.1749(6) 0.6508(8)
C5D C 0.19230 0.04680 0.60160
C4B C 0.2799(6) -0.1749(6) 0.6508(8)
C5B C 0.19230 -0.04680 0.60160
C4F C 0.7201(6) 0.1749(6) 0.3492(8)
H1F H 0.37890 0.08530 0.10380
H2F H 0.34670 0.09150 0.24830
H9F H 0.79950 0.03930 0.30510
H10F H 0.89020 0.08910 0.38470
H1D H 0.62110 0.08530 0.89620
H2D H 0.65330 0.09150 0.75170
H1B H 0.62110 -0.08530 0.89620
H2B H 0.65330 -0.09150 0.75170
H3D H 0.54390 0.22500 0.82340
H4D H 0.44320 0.15220 0.84330
H5D H 0.38260 0.28240 0.69370
H6D H 0.39260 0.25240 0.55190
H3B H 0.54390 -0.22500 0.82340
H4B H 0.44320 -0.15220 0.84330
H5B H 0.38260 -0.28240 0.69370
H6B H 0.39260 -0.25240 0.55190
H3F H 0.45610 0.22500 0.17660
H4F H 0.55680 0.15220 0.15670
H5F H 0.61740 0.28240 0.30630
H6F H 0.60740 0.25240 0.44810
H7D H 0.21490 0.21590 0.64750
H8D H 0.27830 0.14350 0.73100
H9D H 0.20050 0.03930 0.69490
H10D H 0.10980 0.08910 0.61530
H7B H 0.21490 -0.21590 0.64750
H8B H 0.27830 -0.14350 0.73100
H9B H 0.20050 -0.03930 0.69490
H10B H 0.10980 -0.08910 0.61530
H7F H 0.78510 0.21590 0.35250
H8F H 0.72170 0.14350 0.26900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb1 O1 3.075 1_555 1_555
O1 C1 1.415 1_555 1_555
O2 Rb1 2.992 1_555 1_555
O3 Rb1 2.994 1_555 1_555
C1 C2 1.472 1_555 1_555
C2 O2 1.409 1_555 1_555
C3 O2 1.418 1_555 1_555
C4 O3 1.412 1_555 1_555
C5 O3 1.369 1_555 1_555
H1 C1 0.937 1_555 1_555
H2 C1 0.969 1_555 1_555
H3 C2 0.945 1_555 1_555
H4 C2 0.967 1_555 1_555
H5 C3 0.951 1_555 1_555
H6 C3 0.952 1_555 1_555
H7 C4 0.947 1_555 1_555
H8 C4 0.952 1_555 1_555
H9 C5 0.997 1_555 1_555
H10 C5 1.131 1_555 1_555
O1D Rb1 3.075 1_555 1_555
O2D Rb1 2.992 1_555 1_555
O2B Rb1 2.992 1_555 1_555
O2F Rb1 2.992 1_555 1_555
O3D Rb1 2.994 1_555 1_555
O3B Rb1 2.994 1_555 1_555
O3F Rb1 2.994 1_555 1_555
C1F O1 1.415 1_555 1_555
C5F C5 1.297 1_555 1_555
C1D O1D 1.415 1_555 1_555
C1B O1D 1.415 1_555 1_555
C2D O2D 1.409 1_555 1_555
C3D O2D 1.418 1_555 1_555
C2B O2B 1.409 1_555 1_555
C3B O2B 1.418 1_555 1_555
C2F O2F 1.409 1_555 1_555
C3F O2F 1.418 1_555 1_555
C4D O3D 1.412 1_555 1_555
C5D O3D 1.369 1_555 1_555
C4B O3B 1.412 1_555 1_555
C5B O3B 1.369 1_555 1_555
C4F O3F 1.412 1_555 1_555
H1F C1F 0.937 1_555 1_555
H2F C1F 0.969 1_555 1_555
H9F C5F 0.997 1_555 1_555
H10F C5F 1.131 1_555 1_555
H1D C1D 0.937 1_555 1_555
H2D C1D 0.969 1_555 1_555
H1B C1B 0.937 1_555 1_555
H2B C1B 0.969 1_555 1_555
H3D C2D 0.945 1_555 1_555
H4D C2D 0.967 1_555 1_555
H5D C3D 0.951 1_555 1_555
H6D C3D 0.952 1_555 1_555
H3B C2B 0.945 1_555 1_555
H4B C2B 0.967 1_555 1_555
H5B C3B 0.951 1_555 1_555
H6B C3B 0.952 1_555 1_555
H3F C2F 0.945 1_555 1_555
H4F C2F 0.967 1_555 1_555
H5F C3F 0.951 1_555 1_555
H6F C3F 0.952 1_555 1_555
H7D C4D 0.947 1_555 1_555
H8D C4D 0.952 1_555 1_555
H9D C5D 0.997 1_555 1_555
H10D C5D 1.131 1_555 1_555
H7B C4B 0.947 1_555 1_555
H8B C4B 0.952 1_555 1_555
H9B C5B 0.997 1_555 1_555
H10B C5B 1.131 1_555 1_555
H7F C4F 0.947 1_555 1_555
H8F C4F 0.952 1_555 1_555
C3 C4 1.463 1_555 1_555
O3F C5F 1.369 1_555 1_555
C1F C2F 1.472 1_555 1_555
C1D C2D 1.472 1_555 1_555
C1B C2B 1.472 1_555 1_555
C3D C4D 1.463 1_555 1_555
C3B C4B 1.463 1_555 1_555
C3F C4F 1.463 1_555 1_555
C5D C5B 1.297 1_555 1_555
#END

data_CSD_CIF_JEPMIB
_audit_creation_date 1994-05-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JEPMIB
_chemical_formula_sum 'C20 H40 O10 Rb2'
_chemical_formula_moiety
;
C20 H40 O10 Rb1 1+,Rb1 1-
;
_journal_coden_Cambridge 4
_journal_volume 115
_journal_year 1993
_journal_page_first 9542
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"J.L.Eglin"
"S.Z.Huang"
"L.E.H.McMills"
"J.L.Dye"
_chemical_name_systematic
;
(1,4,7,10,13,16-Hexaoxacyclo-octadecane)-(1,4,7,10-tetraoxacyclododecane)-rubi
dium rubidide
;
_cell_volume   3392.896
_exptl_special_details
;
orthorhombic polymorph

;
_diffrn_ambient_temperature 180
_refine_special_details
;
The 12-crown-4 ring has imposed disorder.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.031
_refine_ls_wR_factor_gt 0.031
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 x,1/2-y,z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-1/2-z
7 -x,-1/2+y,-z
8 -1/2+x,y,-1/2-z
_cell_length_a 14.063(10)
_cell_length_b 14.167(10)
_cell_length_c 17.03(1)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.71
H 0.23
O 0.68
Rb 2.09
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb 0.3921(1) 0.25000 0.3540(1)
Rb2 Rb 0.1032(2) 0.75000 0.3520(1)
O1 O 0.5780(8) 0.25000 0.4458(7)
O2 O 0.5055(6) 0.0757(6) 0.3906(7)
O3 O 0.4250(8) 0.0837(9) 0.2407(8)
O4 O 0.343(1) 0.25000 0.184(1)
O5 O 0.2070(6) 0.3500(6) 0.3489(6)
O6 O 0.2941(6) 0.3520(9) 0.4974(6)
C1 C 0.575(1) 0.168(1) 0.491(1)
C2 C 0.586(1) 0.083(1) 0.439(1)
C3 C 0.516(1) 0.002(1) 0.334(1)
C4 C 0.430(2) -0.001(2) 0.284(2)
C5 C 0.346(2) 0.082(3) 0.189(1)
C6 C 0.353(2) 0.167(3) 0.136(1)
C7 C 0.145(2) 0.378(2) 0.398(2)
C8? C 0.201(3) 0.423(3) 0.416(2)
C9 C 0.223(2) 0.387(2) 0.497(2)
C10 C 0.231(2) 0.436(2) 0.449(2)
C11 C 0.302(1) 0.271(3) 0.568(1)
C12? C 0.242(2) 0.324(2) 0.555(1)
C13 C 0.137(1) 0.271(2) 0.2918(9)
C14? C 0.128(2) 0.311(2) 0.339(2)
H1 H 0.62720 0.17420 0.52850
H2 H 0.51750 0.16970 0.51930
H3 H 0.58890 0.03240 0.47680
H4 H 0.64270 0.09010 0.41340
H5 H 0.57250 0.01820 0.30850
H6 H 0.52770 -0.05170 0.36810
H7 H 0.38000 -0.01380 0.32010
H8 H 0.44390 -0.05790 0.25550
H9 H 0.35070 0.02670 0.16120
H10 H 0.29310 0.08570 0.22140
H11 H 0.30090 0.16000 0.10130
H12 H 0.41060 0.16530 0.10980
H13 H 0.25220 0.47540 0.40790
H14 H 0.14320 0.46200 0.41660
H15 H 0.17660 0.32670 0.51380
H16 H 0.21530 0.42070 0.54800
H17? H 0.37180 0.24310 0.57280
H18 H 0.29390 0.29200 0.62280
H19? H 0.11200 0.29640 0.40460
H20? H 0.07950 0.35820 0.33430
O2B O 0.5055(6) 0.4243(6) 0.3906(7)
C2B C 0.586(1) 0.417(1) 0.439(1)
C1B C 0.575(1) 0.332(1) 0.491(1)
H1B H 0.62720 0.32580 0.52850
H2B H 0.51750 0.33030 0.51930
H3B H 0.58890 0.46760 0.47680
H4B H 0.64270 0.40990 0.41340
C3B C 0.516(1) 0.498(1) 0.334(1)
C4B C 0.430(2) 0.501(2) 0.284(2)
O3B O 0.4250(8) 0.4163(9) 0.2407(8)
O5B O 0.2070(6) 0.1500(6) 0.3489(6)
C7B C 0.145(2) 0.122(2) 0.398(2)
C10B C 0.231(2) 0.064(2) 0.449(2)
O6B O 0.2941(6) 0.1480(9) 0.4974(6)
C9B C 0.223(2) 0.113(2) 0.497(2)
H13B H 0.25220 0.02460 0.40790
H15B H 0.17660 0.17330 0.51380
H16B H 0.21530 0.07930 0.54800
C11B C 0.302(1) 0.229(3) 0.568(1)
H18B H 0.29390 0.20800 0.62280
H14B H 0.14320 0.03800 0.41660
C13B C 0.137(1) 0.229(2) 0.2918(9)
C6B C 0.353(2) 0.333(3) 0.136(1)
C5B C 0.346(2) 0.418(3) 0.189(1)
H9B H 0.35070 0.47330 0.16120
H10B H 0.29310 0.41430 0.22140
H11B H 0.30090 0.34000 0.10130
H12B H 0.41060 0.33470 0.10980
H7B H 0.38000 0.51380 0.32010
H8B H 0.44390 0.55790 0.25550
H5B H 0.57250 0.48180 0.30850
H6B H 0.52770 0.55170 0.36810
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb1 O1 3.046 1_555 1_555
O1 C1 1.394 1_555 1_555
O2 Rb1 3.005 1_555 1_555
O3 Rb1 3.080 1_555 1_555
O4 Rb1 2.976 1_555 1_555
O5 Rb1 2.965 1_555 1_555
O6 Rb1 3.155 1_555 1_555
C1 C2 1.503 1_555 1_555
C2 O2 1.404 1_555 1_555
C3 O2 1.429 1_555 1_555
C4 O3 1.410 1_555 1_555
C5 O3 1.418 1_555 1_555
C6 O4 1.439 1_555 1_555
C7 O5 1.272 1_555 1_555
C9 O6 1.116 1_555 1_555
C10 O6 1.698 1_555 1_555
C11 O6 1.666 1_555 1_555
C13 O5 1.780 1_555 1_555
H1 C1 0.977 1_555 1_555
H2 C1 0.942 1_555 1_555
H3 C2 0.964 1_555 1_555
H4 C2 0.914 1_555 1_555
H5 C3 0.934 1_555 1_555
H6 C3 0.971 1_555 1_555
H7 C4 0.951 1_555 1_555
H8 C4 0.961 1_555 1_555
H9 C5 0.918 1_555 1_555
H10 C5 0.928 1_555 1_555
H11 C6 0.947 1_555 1_555
H12 C6 0.925 1_555 1_555
H13 C10 0.944 1_555 1_555
H14 C7 1.232 1_555 1_555
H15 C9 1.112 1_555 1_555
H16 C9 0.997 1_555 1_555
H18 C11 0.986 1_555 1_555
O2B Rb1 3.005 1_555 1_555
C2B O2B 1.404 1_555 1_555
C1B O1 1.394 1_555 1_555
H1B C1B 0.977 1_555 1_555
H2B C1B 0.942 1_555 1_555
H3B C2B 0.964 1_555 1_555
H4B C2B 0.914 1_555 1_555
C3B O2B 1.429 1_555 1_555
C4B C3B 1.480 1_555 1_555
O3B Rb1 3.080 1_555 1_555
O5B Rb1 2.965 1_555 1_555
C7B O5B 1.272 1_555 1_555
C10B C7B 1.701 1_555 1_555
O6B Rb1 3.155 1_555 1_555
C9B C10B 1.078 1_555 1_555
H13B C10B 0.944 1_555 1_555
H15B C9B 1.112 1_555 1_555
H16B C9B 0.997 1_555 1_555
C11B C11 0.595 1_555 1_555
H18B C11 1.296 1_555 1_555
H14B C7B 1.232 1_555 1_555
C13B C13 0.595 1_555 1_555
C6B O4 1.439 1_555 1_555
C5B O3B 1.418 1_555 1_555
H9B C5B 0.918 1_555 1_555
H10B C5B 0.928 1_555 1_555
H11B C6B 0.947 1_555 1_555
H12B C6B 0.925 1_555 1_555
H7B C4B 0.951 1_555 1_555
H8B C4B 0.961 1_555 1_555
H5B C3B 0.934 1_555 1_555
H6B C3B 0.971 1_555 1_555
C3 C4 1.480 1_555 1_555
C5 C6 1.508 1_555 1_555
C7 C10 1.701 1_555 1_555
C9 C10 1.078 1_555 1_555
H18 C11B 1.296 1_555 1_555
C2B C1B 1.503 1_555 1_555
C4B O3B 1.410 1_555 1_555
O5B C13B 1.780 1_555 1_555
C10B O6B 1.698 1_555 1_555
O6B C9B 1.116 1_555 1_555
O6B C11B 1.666 1_555 1_555
C11B H18B 0.986 1_555 1_555
C6B C5B 1.508 1_555 1_555
#END

data_CSD_CIF_JODLOD
_audit_creation_date 1992-05-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JODLOD
_database_code_depnum_ccdc_archive 'CCDC 1188069'
_chemical_formula_sum 'C44 H86 Li2 N4 O10 S2 Si4'
_chemical_formula_moiety
;
C16 H32 Li1 O8 1+,C24 H46 Li1 N4 S2 Si4 1-,C4 H8 O2
;
_journal_coden_Cambridge 182
_journal_year 1991
_journal_page_first 1477
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"F.Pauer"
"J.Rocha"
"D.Stalke"
_chemical_name_systematic
;
bis(12-Crown-4)-lithium 
bis(N,N'-bis(trimethylsilyl)benzenesulfinamidino)-lithium 1,4-dioxane solvate
;
_cell_volume  11417.207
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.189
_exptl_special_details
;
air-sensitive

;
_diffrn_ambient_temperature 153
_refine_special_details
;
One of the lithium co-ordinated crown ethers is disordered. The solvent, 
presumed to be 1,4-dioxane, is disordered.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0628
_refine_ls_wR_factor_gt 0.0628
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.954(2)
_cell_length_b 15.611(2)
_cell_length_c 40.833(6)
_cell_angle_alpha 90
_cell_angle_beta 93.97(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.21
N 0.68
O 1.03
S 1.02
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.4965(4) 0.2986(5) 0.0938(2)
O1 O 0.4241(2) 0.1985(2) 0.1163(1)
C1 C 0.4598(5) 0.1418(5) 0.1374(2)
C2 C 0.5353(5) 0.1307(4) 0.1294(2)
O2 O 0.5760(2) 0.2077(2) 0.1213(1)
C3 C 0.6148(5) 0.2469(6) 0.1482(3)
C4 C 0.6217(4) 0.3334(4) 0.1471(2)
O3 O 0.5592(2) 0.3785(2) 0.1326(1)
C5 C 0.5177(4) 0.4171(5) 0.1568(2)
C6 C 0.4446(4) 0.4324(6) 0.1477(2)
O4 O 0.4053(2) 0.3710(2) 0.1274(1)
C7 C 0.3671(4) 0.3121(5) 0.1455(2)
C8 C 0.3585(4) 0.2357(6) 0.1298(2)
O5 O 0.6006(2) 0.3293(2) 0.0651(1)
C9 C 0.5666(3) 0.4751(3) 0.0617(1)
C10 C 0.6046(3) 0.4036(3) 0.0452(1)
O6 O 0.4988(2) 0.2007(2) 0.0530(1)
C11 C 0.6210(3) 0.2529(4) 0.0492(1)
C12 C 0.5541(3) 0.2145(3) 0.0302(1)
O7 O 0.3896(2) 0.3210(2) 0.0567(1)
C13 C 0.4258(3) 0.1850(3) 0.0387(1)
C14 C 0.3875(3) 0.2683(3) 0.0283(1)
O8 O 0.4918(2) 0.4537(2) 0.0682(1)
C15 C 0.3720(3) 0.4085(3) 0.0501(1)
C16 C 0.4394(3) 0.4575(3) 0.0409(1)
H1 H 0.43090 0.08710 0.13780
H2 H 0.46170 0.16810 0.15970
H3 H 0.53280 0.09140 0.11000
H4 H 0.56480 0.10160 0.14780
H5 H 0.66360 0.21700 0.15280
H6 H 0.58300 0.23380 0.16670
H7 H 0.66680 0.34630 0.13490
H8 H 0.63040 0.35530 0.17010
H9 H 0.54440 0.46990 0.16500
H10 H 0.51640 0.37560 0.17540
H11 H 0.44670 0.48440 0.13340
H12 H 0.41510 0.44780 0.16670
H13 H 0.31650 0.33440 0.14980
H14 H 0.39580 0.30440 0.16720
H15 H 0.34330 0.19300 0.14630
H16 H 0.31650 0.24010 0.11250
H17 H 0.56860 0.53000 0.04910
H18 H 0.59540 0.48270 0.08330
H19 H 0.57400 0.39250 0.02430
H20 H 0.65710 0.41680 0.04010
H21 H 0.64370 0.21000 0.06520
H22 H 0.65890 0.26650 0.03310
H23 H 0.53390 0.25380 0.01240
H24 H 0.56780 0.15900 0.02000
H25 H 0.39560 0.15330 0.05450
H26 H 0.42970 0.14850 0.01880
H27 H 0.41360 0.29650 0.01040
H28 H 0.33460 0.25710 0.02010
H29 H 0.34930 0.43520 0.06930
H30 H 0.33390 0.40900 0.03100
H31 H 0.46090 0.43320 0.02100
H32 H 0.42640 0.51900 0.03670
S1 S 0.1563(1) 0.3778(1) 0.3881(1)
C17 C 0.1894(2) 0.4626(3) 0.4160(1)
C18 C 0.2311(3) 0.5285(3) 0.4045(1)
C19 C 0.2624(3) 0.5904(3) 0.4260(1)
C20 C 0.2510(3) 0.5853(3) 0.4590(1)
C21 C 0.2088(3) 0.5200(4) 0.4706(1)
C22 C 0.1777(3) 0.4583(3) 0.4491(1)
N1 N 0.0912(2) 0.3337(2) 0.4069(1)
Si1 Si 0.0989(1) 0.2317(1) 0.4214(1)
C23 C 0.1242(4) 0.1522(4) 0.3900(2)
C24 C 0.1690(3) 0.2181(4) 0.4567(1)
C25 C 0.0048(3) 0.2049(3) 0.4355(2)
N2 N 0.1144(2) 0.4288(2) 0.3581(1)
Si2 Si 0.1445(1) 0.4225(1) 0.3194(1)
C26 C 0.0627(3) 0.4457(4) 0.2905(1)
C27 C 0.1836(3) 0.3149(4) 0.3095(1)
C28 C 0.2182(3) 0.5026(4) 0.3115(1)
Li2 Li 0.0086(4) 0.3815(5) 0.3733(2)
S2 S -0.1408(1) 0.3693(1) 0.3610(1)
C29 C -0.1776(2) 0.4524(3) 0.3332(1)
C30 C -0.2396(3) 0.4987(3) 0.3412(1)
C31 C -0.2676(3) 0.5637(4) 0.3208(1)
C32 C -0.2344(3) 0.5829(3) 0.2923(1)
C33 C -0.1732(3) 0.5360(3) 0.2841(1)
C34 C -0.1448(3) 0.4704(3) 0.3041(1)
N3 N -0.0770(2) 0.3243(2) 0.3414(1)
Si3 Si -0.0956(1) 0.2280(1) 0.3227(1)
C35 C -0.1777(4) 0.2325(4) 0.2920(2)
C36 C -0.1176(3) 0.1422(3) 0.3522(2)
C37 C -0.0105(3) 0.1955(4) 0.3020(2)
N4 N -0.0947(2) 0.4228(2) 0.3890(1)
Si4 Si -0.1251(1) 0.4376(1) 0.4273(1)
C38 C -0.0414(3) 0.4621(3) 0.4552(1)
C39 C -0.1743(3) 0.3419(3) 0.4435(1)
C40 C -0.1911(3) 0.5303(3) 0.4290(1)
H33 H 0.24200 0.53320 0.38090
H34 H 0.29250 0.63840 0.41750
H35 H 0.27580 0.62700 0.47480
H36 H 0.19690 0.51880 0.49420
H37 H 0.14720 0.41160 0.45820
H38 H 0.17480 0.16430 0.38230
H39 H 0.12340 0.09310 0.39950
H40 H 0.08590 0.15660 0.37110
H41 H 0.22020 0.23130 0.44980
H42 H 0.15710 0.25710 0.47500
H43 H 0.16720 0.15730 0.46420
H44 H -0.00810 0.24660 0.45280
H45 H -0.03290 0.20900 0.41640
H46 H 0.00460 0.14550 0.44470
H47 H 0.04340 0.50360 0.29600
H48 H 0.07820 0.44580 0.26740
H49 H 0.02260 0.40200 0.29260
H50 H 0.14560 0.26950 0.31280
H51 H 0.19840 0.31260 0.28630
H52 H 0.22850 0.30520 0.32490
H53 H 0.19920 0.56160 0.31550
H54 H 0.26270 0.49070 0.32690
H55 H 0.23270 0.49810 0.28830
H56 H -0.26650 0.48280 0.36100
H57 H -0.31050 0.59820 0.32790
H58 H -0.25540 0.62930 0.27750
H59 H -0.14710 0.54890 0.26380
H60 H -0.10110 0.43570 0.29790
H61 H -0.17150 0.27770 0.27510
H62 H -0.18370 0.17540 0.28110
H63 H -0.22300 0.24540 0.30410
H64 H -0.16380 0.15620 0.36340
H65 H -0.12430 0.08620 0.34050
H66 H -0.07420 0.13820 0.36890
H67 H 0.00170 0.23970 0.28550
H68 H 0.03170 0.19090 0.31930
H69 H -0.01830 0.13890 0.29090
H70 H -0.01530 0.51330 0.44670
H71 H -0.05710 0.47440 0.47780
H72 H -0.00670 0.41190 0.45610
H73 H -0.14090 0.29070 0.44310
H74 H -0.18780 0.35270 0.46650
H75 H -0.22080 0.33110 0.42910
H76 H -0.16710 0.58330 0.42090
H77 H -0.23740 0.51760 0.41480
H78 H -0.20440 0.53920 0.45210
O9? O 0.4953(10) 0.233(1) 0.2302(4)
C41? C 0.4429(7) 0.2277(7) 0.2417(3)
C42? C 0.38150 0.27100 0.25170
O10? O 0.3897(3) 0.3542(5) 0.2678(1)
O11? O 0.3654(23) 0.3303(32) 0.2358(9)
C43? C 0.3736(7) 0.4211(10) 0.2486(4)
C44? C 0.4339(8) 0.4789(9) 0.2448(3)
O12? O 0.4838(6) 0.4667(9) 0.2339(3)
H79? H 0.46000 0.19650 0.26230
H80? H 0.41870 0.18260 0.22720
H81? H 0.46000 0.25320 0.22100
H82? H 0.35660 0.23240 0.26710
H83? H 0.34600 0.27790 0.23190
H84? H 0.39220 0.28700 0.27520
H85? H 0.33860 0.23000 0.25070
H86? H 0.33170 0.45250 0.25820
H87? H 0.35470 0.40060 0.22630
H88? H 0.32750 0.45120 0.23950
H89? H 0.36940 0.41850 0.27280
H90? H 0.44810 0.50310 0.26700
H91? H 0.41160 0.52710 0.23130
H92? H 0.41570 0.53680 0.25110
H93? H 0.44250 0.48120 0.22090
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 O1 2.267 1_555 1_555
O1 C1 1.364 1_555 1_555
C1 C2 1.427 1_555 1_555
C2 O2 1.457 1_555 1_555
O2 Li1 2.256 1_555 1_555
C3 O2 1.400 1_555 1_555
C4 C3 1.357 1_555 1_555
O3 Li1 2.255 1_555 1_555
C5 O3 1.413 1_555 1_555
C6 C5 1.360 1_555 1_555
O4 Li1 2.480 1_555 1_555
C7 O4 1.390 1_555 1_555
C8 O1 1.455 1_555 1_555
O5 Li1 2.324 1_555 1_555
C9 C10 1.493 1_555 1_555
C10 O5 1.421 1_555 1_555
O6 Li1 2.263 1_555 1_555
C11 O5 1.418 1_555 1_555
C12 O6 1.424 1_555 1_555
O7 Li1 2.387 1_555 1_555
C13 O6 1.419 1_555 1_555
C14 O7 1.420 1_555 1_555
O8 Li1 2.636 1_555 1_555
C15 O7 1.424 1_555 1_555
C16 O8 1.409 1_555 1_555
H1 C1 1.000 1_555 1_555
H2 C1 0.997 1_555 1_555
H3 C2 1.001 1_555 1_555
H4 C2 0.998 1_555 1_555
H5 C3 0.999 1_555 1_555
H6 C3 0.999 1_555 1_555
H7 C4 1.000 1_555 1_555
H8 C4 1.001 1_555 1_555
H9 C5 1.000 1_555 1_555
H10 C5 1.000 1_555 1_555
H11 C6 1.002 1_555 1_555
H12 C6 0.999 1_555 1_555
H13 C7 1.000 1_555 1_555
H14 C7 1.001 1_555 1_555
H15 C8 0.999 1_555 1_555
H16 C8 0.999 1_555 1_555
H17 C9 1.002 1_555 1_555
H18 C9 0.998 1_555 1_555
H19 C10 0.998 1_555 1_555
H20 C10 1.001 1_555 1_555
H21 C11 1.002 1_555 1_555
H22 C11 1.001 1_555 1_555
H23 C12 1.000 1_555 1_555
H24 C12 0.999 1_555 1_555
H25 C13 1.002 1_555 1_555
H26 C13 0.999 1_555 1_555
H27 C14 0.998 1_555 1_555
H28 C14 1.000 1_555 1_555
H29 C15 0.999 1_555 1_555
H30 C15 1.001 1_555 1_555
H31 C16 0.998 1_555 1_555
H32 C16 1.000 1_555 1_555
S1 C17 1.819 1_555 1_555
C17 C18 1.374 1_555 1_555
C18 C19 1.397 1_555 1_555
C19 C20 1.379 1_555 1_555
C20 C21 1.374 1_555 1_555
C21 C22 1.394 1_555 1_555
C22 C17 1.384 1_555 1_555
N1 S1 1.598 1_555 1_555
Si1 N1 1.701 1_555 1_555
C23 Si1 1.863 1_555 1_555
C24 Si1 1.859 1_555 1_555
C25 Si1 1.870 1_555 1_555
N2 S1 1.604 1_555 1_555
Si2 N2 1.708 1_555 1_555
C26 Si2 1.855 1_555 1_555
C27 Si2 1.875 1_555 1_555
C28 Si2 1.865 1_555 1_555
Li2 N1 2.087 1_555 1_555
S2 C29 1.818 1_555 1_555
C29 C30 1.385 1_555 1_555
C30 C31 1.385 1_555 1_555
C31 C32 1.377 1_555 1_555
C32 C33 1.381 1_555 1_555
C33 C34 1.385 1_555 1_555
C34 C29 1.391 1_555 1_555
N3 Li2 2.140 1_555 1_555
Si3 N3 1.709 1_555 1_555
C35 Si3 1.869 1_555 1_555
C36 Si3 1.862 1_555 1_555
C37 Si3 1.867 1_555 1_555
N4 Li2 2.105 1_555 1_555
Si4 N4 1.707 1_555 1_555
C38 Si4 1.862 1_555 1_555
C39 Si4 1.879 1_555 1_555
C40 Si4 1.875 1_555 1_555
H33 C18 0.999 1_555 1_555
H34 C19 1.000 1_555 1_555
H35 C20 0.999 1_555 1_555
H36 C21 1.002 1_555 1_555
H37 C22 0.999 1_555 1_555
H38 C23 1.000 1_555 1_555
H39 C23 1.001 1_555 1_555
H40 C23 1.000 1_555 1_555
H41 C24 1.001 1_555 1_555
H42 C24 0.998 1_555 1_555
H43 C24 0.999 1_555 1_555
H44 C25 1.000 1_555 1_555
H45 C25 0.999 1_555 1_555
H46 C25 1.001 1_555 1_555
H47 C26 0.999 1_555 1_555
H48 C26 1.002 1_555 1_555
H49 C26 1.000 1_555 1_555
H50 C27 0.999 1_555 1_555
H51 C27 1.002 1_555 1_555
H52 C27 0.999 1_555 1_555
H53 C28 1.000 1_555 1_555
H54 C28 0.999 1_555 1_555
H55 C28 1.002 1_555 1_555
H56 C30 1.001 1_555 1_555
H57 C31 0.999 1_555 1_555
H58 C32 1.000 1_555 1_555
H59 C33 1.001 1_555 1_555
H60 C34 1.000 1_555 1_555
H61 C35 0.999 1_555 1_555
H62 C35 0.999 1_555 1_555
H63 C35 1.001 1_555 1_555
H64 C36 0.999 1_555 1_555
H65 C36 1.000 1_555 1_555
H66 C36 1.001 1_555 1_555
H67 C37 0.999 1_555 1_555
H68 C37 1.002 1_555 1_555
H69 C37 0.998 1_555 1_555
H70 C38 1.001 1_555 1_555
H71 C38 1.002 1_555 1_555
H72 C38 1.000 1_555 1_555
H73 C39 1.000 1_555 1_555
H74 C39 1.000 1_555 1_555
H75 C39 1.002 1_555 1_555
H76 C40 1.000 1_555 1_555
H77 C40 1.000 1_555 1_555
H78 C40 0.999 1_555 1_555
C4 O3 1.419 1_555 1_555
C6 O4 1.422 1_555 1_555
C7 C8 1.358 1_555 1_555
C9 O8 1.427 1_555 1_555
C11 C12 1.508 1_555 1_555
C13 C14 1.518 1_555 1_555
C15 C16 1.501 1_555 1_555
N2 Li2 2.168 1_555 1_555
S2 N3 1.604 1_555 1_555
S2 N4 1.600 1_555 1_555
#END

data_CSD_CIF_JUXTAX
_audit_creation_date 1993-11-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JUXTAX
_chemical_formula_sum 'C46 H42 Cd2 N1 Na1 O6 S6'
_chemical_formula_moiety
;
C42 H30 Cd2 Na1 O6 S6 1-,C4 H12 N1 1+
;
_journal_coden_Cambridge 9
_journal_volume 32
_journal_year 1993
_journal_page_first 791
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"J.J.Vittal"
"P.A.W.Dean"
_chemical_name_systematic
;
Tetramethylammonium hexakis(μ₂-thiobenzoato)-di-cadmium-sodium
;
_cell_volume   1243.542
_exptl_crystal_colour 'orange-yellow'
_exptl_crystal_density_diffrn 1.529
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
Tetramethylammonium carbon atoms are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0559
_refine_ls_wR_factor_gt 0.0559
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.026(1)
_cell_length_b 11.886(2)
_cell_length_c 10.906(1)
_cell_angle_alpha 94.32(1)
_cell_angle_beta 113.25(1)
_cell_angle_gamma 71.53(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cd 1.56
N 0.68
Na 1.40
O 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.50000 0.50000 0.50000
Cd1 Cd 0.51664(4) 0.57885(4) 0.20015(4)
S1 S 0.7443(2) 0.6170(2) 0.2961(2)
S2 S 0.3099(2) 0.7610(2) 0.1253(2)
S3 S 0.4731(3) 0.3941(2) 0.0874(2)
O1 O 0.6309(6) 0.6216(5) 0.4674(6)
O2 O 0.3195(5) 0.6392(4) 0.3186(5)
O3 O 0.5656(6) 0.3858(4) 0.3429(4)
C1 C 0.7340(6) 0.6432(6) 0.4397(6)
C2 C 0.2481(6) 0.7344(6) 0.2262(6)
C3 C 0.5231(6) 0.3286(6) 0.2295(6)
C4 C 0.8268(7) 0.6911(6) 0.5555(7)
C5 C 0.9632(8) 0.6648(7) 0.5688(8)
C6 C 1.055(1) 0.7125(10) 0.6703(10)
C7 C 1.0056(14) 0.7908(10) 0.751(1)
C8 C 0.8652(14) 0.8238(10) 0.7348(10)
C9 C 0.7764(9) 0.7687(7) 0.6381(7)
C10 C 0.1148(6) 0.8030(6) 0.2354(7)
C11 C 0.0194(7) 0.8815(6) 0.1249(8)
C12 C -0.1070(9) 0.9488(8) 0.1227(11)
C13 C -0.1414(10) 0.9414(10) 0.2271(13)
C14 C -0.0485(11) 0.8638(10) 0.3347(12)
C15 C 0.0785(10) 0.7965(8) 0.3397(9)
C16 C 0.5305(6) 0.2058(5) 0.2582(6)
C17 C 0.4708(7) 0.1432(6) 0.1528(8)
C18 C 0.4740(9) 0.0274(7) 0.1766(11)
C19 C 0.5374(10) -0.0229(7) 0.3027(12)
C20 C 0.5946(10) 0.0378(7) 0.4082(11)
C21 C 0.5917(8) 0.1522(7) 0.3873(8)
N1? N 1.00000 0.50000 0.00000
C22? C 1.05920 0.57990 -0.04050
C23? C 0.85180 0.52400 -0.09130
C24? C 1.01020 0.52180 0.13910
C25? C 1.07880 0.37440 -0.00720
H1 H 0.99500 0.61300 0.50950
H2 H 1.14980 0.69140 0.68250
H3 H 1.06750 0.82410 0.81910
H4 H 0.83160 0.88150 0.78860
H5 H 0.68350 0.78410 0.62990
H6 H 0.04380 0.88800 0.05190
H7 H -0.17140 1.00060 0.04700
H8 H -0.22910 0.98940 0.22600
H9 H -0.07460 0.85650 0.40630
H10 H 0.14240 0.74590 0.41670
H11 H 0.42670 0.17810 0.06430
H12 H 0.43230 -0.01590 0.10400
H13 H 0.54220 -0.10230 0.31670
H14 H 0.63600 0.00210 0.49630
H15 H 0.63180 0.19480 0.46130
O1A O 0.3691(6) 0.3784(5) 0.5326(6)
O2A O 0.6805(5) 0.3608(4) 0.6814(5)
O3A O 0.4344(6) 0.6142(4) 0.6571(4)
C1A C 0.2660(6) 0.3568(6) 0.5603(6)
C2A C 0.7519(6) 0.2656(6) 0.7738(6)
C3A C 0.4769(6) 0.6714(6) 0.7705(6)
S1A S 0.2557(2) 0.3830(2) 0.7039(2)
C4A C 0.1732(7) 0.3089(6) 0.4445(7)
S2A S 0.6901(2) 0.2390(2) 0.8747(2)
C10A C 0.8852(6) 0.1970(6) 0.7646(7)
S3A S 0.5269(3) 0.6059(2) 0.9126(2)
C16A C 0.4695(6) 0.7942(5) 0.7418(6)
Cd1A Cd 0.48336(4) 0.42115(4) 0.79985(4)
C5A C 0.0368(8) 0.3352(7) 0.4312(8)
C9A C 0.2236(9) 0.2313(7) 0.3619(7)
C11A C 0.9806(7) 0.1185(6) 0.8751(8)
C15A C 0.9215(10) 0.2035(8) 0.6603(9)
C17A C 0.5292(7) 0.8568(6) 0.8472(8)
C21A C 0.4083(8) 0.8478(7) 0.6127(8)
C6A C -0.055(1) 0.2875(10) 0.3297(10)
H1A H 0.00500 0.38700 0.49050
C8A C 0.1348(14) 0.1762(10) 0.2652(10)
H5A H 0.31650 0.21590 0.37010
C12A C 1.1070(9) 0.0512(8) 0.8773(11)
H6A H 0.95620 0.11200 0.94810
C14A C 1.0485(11) 0.1362(10) 0.6653(12)
H10A H 0.85760 0.25410 0.58330
C18A C 0.5260(9) 0.9726(7) 0.8234(11)
H11A H 0.57330 0.82190 0.93570
C20A C 0.4054(10) 0.9622(7) 0.5918(11)
H15A H 0.36820 0.80520 0.53870
C7A C -0.0056(14) 0.2092(10) 0.249(1)
H2A H -0.14980 0.30860 0.31750
H4A H 0.16840 0.11850 0.21140
C13A C 1.1414(10) 0.0586(10) 0.7729(13)
H7A H 1.17140 -0.00060 0.95300
H9A H 1.07460 0.14350 0.59370
C19A C 0.4626(10) 1.0229(7) 0.6973(12)
H12A H 0.56770 1.01590 0.89600
H14A H 0.36400 0.99790 0.50370
H3A H -0.06750 0.17590 0.18090
H8A H 1.22910 0.01060 0.77400
H13A H 0.45780 1.10230 0.68330
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 O1 2.470 1_555 1_555
Cd1 S1 2.485 1_555 1_555
S1 C1 1.615 1_555 1_555
S2 Cd1 2.494 1_555 1_555
S3 Cd1 2.522 1_555 1_555
O1 C1 1.385 1_555 1_555
O2 Na1 2.431 1_555 1_555
O3 Na1 2.304 1_555 1_555
C1 C4 1.485 1_555 1_555
C2 S2 1.599 1_555 1_555
C3 S3 1.596 1_555 1_555
C4 C5 1.385 1_555 1_555
C5 C6 1.399 1_555 1_555
C6 C7 1.368 1_555 1_555
C7 C8 1.411 1_555 1_555
C8 C9 1.410 1_555 1_555
C9 C4 1.384 1_555 1_555
C10 C2 1.476 1_555 1_555
C11 C10 1.406 1_555 1_555
C12 C11 1.361 1_555 1_555
C13 C12 1.351 1_555 1_555
C14 C13 1.376 1_555 1_555
C15 C10 1.361 1_555 1_555
C16 C3 1.486 1_555 1_555
C17 C16 1.376 1_555 1_555
C18 C17 1.407 1_555 1_555
C19 C18 1.356 1_555 1_555
C20 C19 1.354 1_555 1_555
C21 C16 1.399 1_555 1_555
H1 C5 0.950 1_555 1_555
H2 C6 0.950 1_555 1_555
H3 C7 0.949 1_555 1_555
H4 C8 0.950 1_555 1_555
H5 C9 0.950 1_555 1_555
H6 C11 0.951 1_555 1_555
H7 C12 0.950 1_555 1_555
H8 C13 0.950 1_555 1_555
H9 C14 0.951 1_555 1_555
H10 C15 0.951 1_555 1_555
H11 C17 0.950 1_555 1_555
H12 C18 0.951 1_555 1_555
H13 C19 0.949 1_555 1_555
H14 C20 0.951 1_555 1_555
H15 C21 0.950 1_555 1_555
O1A Na1 2.470 1_555 1_555
O2A Na1 2.431 1_555 1_555
O3A Na1 2.304 1_555 1_555
C1A O1A 1.385 1_555 1_555
C2A O2A 1.377 1_555 1_555
C3A O3A 1.352 1_555 1_555
S1A C1A 1.615 1_555 1_555
C4A C1A 1.485 1_555 1_555
S2A C2A 1.599 1_555 1_555
C10A C2A 1.476 1_555 1_555
S3A C3A 1.596 1_555 1_555
C16A C3A 1.486 1_555 1_555
Cd1A S1A 2.485 1_555 1_555
C5A C4A 1.385 1_555 1_555
C9A C4A 1.384 1_555 1_555
C11A C10A 1.406 1_555 1_555
C15A C10A 1.361 1_555 1_555
C17A C16A 1.376 1_555 1_555
C21A C16A 1.399 1_555 1_555
C6A C5A 1.399 1_555 1_555
H1A C5A 0.950 1_555 1_555
C8A C9A 1.410 1_555 1_555
H5A C9A 0.950 1_555 1_555
C12A C11A 1.361 1_555 1_555
H6A C11A 0.951 1_555 1_555
C14A C15A 1.357 1_555 1_555
H10A C15A 0.951 1_555 1_555
C18A C17A 1.407 1_555 1_555
H11A C17A 0.950 1_555 1_555
C20A C21A 1.384 1_555 1_555
H15A C21A 0.950 1_555 1_555
C7A C6A 1.368 1_555 1_555
H2A C6A 0.950 1_555 1_555
H4A C8A 0.950 1_555 1_555
C13A C12A 1.351 1_555 1_555
H7A C12A 0.950 1_555 1_555
H9A C14A 0.951 1_555 1_555
C19A C18A 1.356 1_555 1_555
H12A C18A 0.951 1_555 1_555
H14A C20A 0.951 1_555 1_555
H3A C7A 0.949 1_555 1_555
H8A C13A 0.950 1_555 1_555
H13A C19A 0.949 1_555 1_555
O2 C2 1.377 1_555 1_555
O3 C3 1.352 1_555 1_555
C14 C15 1.357 1_555 1_555
C20 C21 1.384 1_555 1_555
S2A Cd1A 2.494 1_555 1_555
S3A Cd1A 2.522 1_555 1_555
C8A C7A 1.411 1_555 1_555
C14A C13A 1.376 1_555 1_555
C20A C19A 1.354 1_555 1_555
#END

data_CSD_CIF_KIPDOC
_audit_creation_date 1991-09-27
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KIPDOC
_database_code_depnum_ccdc_archive 'CCDC 1197273'
_database_code_depnum_ccdc_fiz 'CSD 54821'
_chemical_formula_sum 'C22 H43 Cl4 Mo1 N3 Na2 O12'
_chemical_formula_moiety
;
C12 H23 N1 Na1 O5 1+,C10 H20 Cl4 Mo1 N2 Na1 O7 1-
;
_journal_coden_Cambridge 29
_journal_volume 592
_journal_year 1991
_journal_page_first 59
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"E.Rentschler"
"W.Massa"
"S.Vogler"
"K.Dehnicke"
"D.Fenske"
"G.Baum"
_chemical_name_systematic
;
Acetonitrile-(15-crown-5)-sodium 
bis(μ₂-chloro)-(15-crown-5)-dichloro-dinitrosyl-molybdenum-sodium
;
_cell_volume   1758.376
_exptl_crystal_colour 'blue green'
_exptl_crystal_density_diffrn 1.55
_exptl_special_details
;
z(O6) is -0.0753 not -0.7753

;
_diffrn_ambient_temperature 263.15
_refine_special_details
;
The structure is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.033
_refine_ls_wR_factor_gt 0.033
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 9.843(5)
_cell_length_b 12.511(6)
_cell_length_c 14.830(7)
_cell_angle_alpha 90
_cell_angle_beta 105.67(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Mo 1.47
N 0.68
Na 1.56
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.44286(5) 0.53261 0.26187(3)
Cl1 Cl 0.5601(2) 0.5110(2) 0.1343(1)
Cl2 Cl 0.2666(2) 0.6464(2) 0.1524(1)
Cl3 Cl 0.2883(2) 0.3795(2) 0.1961(1)
Cl4 Cl 0.6161(2) 0.4066(2) 0.3569(2)
Na1 Na 0.2892(2) 0.5170(3) -0.0075(2)
O1 O 0.3346(6) 0.6886(4) -0.0753(3)
O2 O 0.4321(5) 0.4991(4) -0.1334(3)
O3 O 0.3278(7) 0.3291(4) -0.0551(4)
O4 O 0.0600(6) 0.6225(4) -0.0812(4)
O5 O 0.3008(5) 0.5721(4) 0.4071(4)
O6 O 0.6228(7) 0.7209(5) 0.3333(4)
O7 O 0.060(2) 0.400(2) -0.067(1)
N1 N 0.3531(5) 0.5535(4) 0.3552(3)
N2 N 0.5543(5) 0.6445(5) 0.3059(3)
C1 C 0.404(1) 0.6861(6) -0.1481(6)
C2 C 0.5096(9) 0.5977(7) -0.1258(6)
C3 C 0.517(1) 0.4056(7) -0.1051(6)
C4 C 0.420(1) 0.3133(7) -0.1137(6)
C5 C 0.207(1) 0.2618(7) -0.0752(7)
C6 C 0.089(1) 0.3038(8) -0.0444(7)
C7 C -0.055(1) 0.4572(8) -0.0678(7)
C8 C -0.0620(8) 0.5594(8) -0.1196(6)
C9 C 0.0831(9) 0.7064(7) -0.1382(6)
C10 C 0.218(1) 0.7586(6) -0.0907(6)
H1 H 0.337(1) 0.6731(6) -0.2074(6)
H2 H 0.451(1) 0.7530(6) -0.1503(6)
H3 H 0.5693(9) 0.6059(7) -0.0632(6)
H4 H 0.5664(9) 0.5978(7) -0.1692(6)
H5 H 0.579(1) 0.3962(7) -0.1446(6)
H6 H 0.5271(1) 0.4128(7) -0.0412(6)
H7 H 0.475(1) 0.2494(7) -0.0953(6)
H8 H 0.365(1) 0.3069(7) -0.1776(6)
H9 H 0.178(1) 0.2533(7) -0.1420(7)
H10 H 0.234(1) 0.1935(7) -0.0463(7)
H11 H -0.1446(8) 0.5978(8) -0.1157(6)
H12 H -0.0670(8) 0.5458(8) -0.1842(6)
H13 H 0.0887(9) 0.6787(7) -0.1975(6)
H14 H 0.00732(9) 0.7571(7) -0.1480(6)
H15 H 0.210(1) 0.7840(6) -0.0311(6)
H16 H 0.233(1) 0.8179(6) -0.1276(6)
Na2 Na 0.8342(3) 0.5531(2) 0.5275(2)
O8 O 0.7110(5) 0.4684(4) 0.6371(4)
O9 O 0.9520(5) 0.3914(4) 0.6097(3)
O10 O 1.0912(5) 0.5817(4) 0.6215(4)
O11 O 0.9075(5) 0.7429(4) 0.5584(3)
O12 O 0.6387(5) 0.6641(4) 0.5476(3)
N3 N 0.9187(6) 0.5589(5) 0.3859(4)
C11 C 0.7249(9) 0.3561(6) 0.6260(6)
C12 C 0.8785(8) 0.3306(6) 0.6622(5)
C13 C 1.0978(8) 0.3961(7) 0.6544(6)
C14 C 1.1605(8) 0.4842(6) 0.6109(6)
C15 C 1.1379(8) 0.6688(6) 0.5799(5)
C16 C 1.0515(7) 0.7639(6) 0.5967(5)
C17 C 0.8219(8) 0.7976(6) 0.6025(5)
C18 C 0.6724(8) 0.7760(6) 0.5519(5)
C19 C 0.5772(8) 0.6268(6) 0.6178(6)
C20 C 0.5712(8) 0.5075(6) 0.6126(6)
C21 C 0.9364(6) 0.5463(6) 0.3141(5)
C22 C 0.9602(7) 0.5295(9) 0.2241(4)
H17 H 0.6715(9) 0.3184(6) 0.6613(6)
H18 H 0.6916(9) 0.3368(6) 0.5611(6)
H19 H 0.8934(8) 0.2556(6) 0.6547(5)
H20 H 0.9108(8) 0.3493(6) 0.7272(5)
H21 H 1.1124(8) 0.4107(7) 0.7199(6)
H22 H 1.1409(8) 0.3291(7) 0.63469(6)
H23 H 1.1470(8) 0.4697(6) 0.5455(6)
H24 H 1.2596(8) 0.4896(6) 0.6412(6)
H25 H 1.2366(8) 0.6813(6) 0.6076(5)
H26 H 1.1216(8) 0.6570(6) 0.5138(5)
H27 H 1.0775(7) 0.8269(6) 0.5683(5)
H28 H 1.0695(7) 0.7750(6) 0.6630(5)
H29 H 0.8400(8) 0.7737(6) 0.6661(5)
H30 H 0.8401(8) 0.8729(6) 0.6016(5)
H31 H 0.6550(8) 0.8028(6) 0.4892(5)
H32 H 0.6122(8) 0.8121(6) 0.5833(5)
H33 H 0.6343(8) 0.6484(6) 0.6783(6)
H34 H 0.4839(8) 0.6555(6) 0.6078(6)
H35 H 0.5237(8) 0.4857(6) 0.5500(6)
H36 H 0.5214(8) 0.4802(6) 0.6551(6)
H37 H 0.8667(7) 0.5066(9) 0.1925(4)
H38 H 1.0226(7) 0.45692(9) 0.2341(4)
H39 H 0.9910(7) 0.5816(9) 0.1864(4)
O13? O 0.068(1) 0.407(1) -0.0932(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo1 Cl1 2.483 1_555 1_555
Cl1 Na1 2.917 1_555 1_555
Cl2 Mo1 2.480 1_555 1_555
Cl3 Mo1 2.477 1_555 1_555
Cl4 Mo1 2.466 1_555 1_555
Na1 Cl2 2.929 1_555 1_555
O1 Na1 2.462 1_555 1_555
O2 Na1 2.633 1_555 1_555
O3 Na1 2.513 1_555 1_555
O4 Na1 2.587 1_555 1_555
O5 N1 1.061 1_555 1_555
O6 N2 1.177 1_555 1_555
O7 Na1 2.634 1_555 1_555
N1 Mo1 1.851 1_555 1_555
N2 Mo1 1.789 1_555 1_555
C1 O1 1.425 1_555 1_555
C2 O2 1.439 1_555 1_555
C3 O2 1.433 1_555 1_555
C4 O3 1.430 1_555 1_555
C5 O3 1.421 1_555 1_555
C6 O7 1.261 1_555 1_555
C7 O7 1.337 1_555 1_555
C8 O4 1.421 1_555 1_555
C9 O4 1.404 1_555 1_555
C10 O1 1.412 1_555 1_555
H1 C1 0.960 1_555 1_555
H2 C1 0.961 1_555 1_555
H3 C2 0.961 1_555 1_555
H4 C2 0.960 1_555 1_555
H5 C3 0.960 1_555 1_555
H6 C3 0.930 1_555 1_555
H7 C4 0.963 1_555 1_555
H8 C4 0.959 1_555 1_555
H9 C5 0.960 1_555 1_555
H10 C5 0.961 1_555 1_555
H11 C8 0.959 1_555 1_555
H12 C8 0.961 1_555 1_555
H13 C9 0.961 1_555 1_555
H14 C9 0.960 1_555 1_555
H15 C10 0.962 1_555 1_555
H16 C10 0.957 1_555 1_555
Na2 O8 2.510 1_555 1_555
O8 C11 1.425 1_555 1_555
O9 Na2 2.482 1_555 1_555
O10 Na2 2.562 1_555 1_555
O11 Na2 2.488 1_555 1_555
O12 Na2 2.456 1_555 1_555
N3 Na2 2.460 1_555 1_555
C11 C12 1.496 1_555 1_555
C12 O9 1.419 1_555 1_555
C13 O9 1.410 1_555 1_555
C14 O10 1.427 1_555 1_555
C15 O10 1.390 1_555 1_555
C16 O11 1.402 1_555 1_555
C17 O11 1.380 1_555 1_555
C18 O12 1.436 1_555 1_555
C19 O12 1.417 1_555 1_555
C20 O8 1.412 1_555 1_555
C21 N3 1.135 1_555 1_555
C22 C21 1.432 1_555 1_555
H17 C11 0.960 1_555 1_555
H18 C11 0.960 1_555 1_555
H19 C12 0.961 1_555 1_555
H20 C12 0.959 1_555 1_555
H21 C13 0.960 1_555 1_555
H22 C13 1.017 1_555 1_555
H23 C14 0.960 1_555 1_555
H24 C14 0.960 1_555 1_555
H25 C15 0.960 1_555 1_555
H26 C15 0.961 1_555 1_555
H27 C16 0.960 1_555 1_555
H28 C16 0.961 1_555 1_555
H29 C17 0.959 1_555 1_555
H30 C17 0.960 1_555 1_555
H31 C18 0.959 1_555 1_555
H32 C18 0.960 1_555 1_555
H33 C19 0.960 1_555 1_555
H34 C19 0.960 1_555 1_555
H35 C20 0.959 1_555 1_555
H36 C20 0.960 1_555 1_555
H37 C22 0.957 1_555 1_555
H38 C22 1.084 1_555 1_555
H39 C22 0.960 1_555 1_555
C1 C2 1.492 1_555 1_555
C3 C4 1.482 1_555 1_555
C5 C6 1.456 1_555 1_555
C7 C8 1.484 1_555 1_555
C9 C10 1.477 1_555 1_555
C13 C14 1.492 1_555 1_555
C15 C16 1.522 1_555 1_555
C17 C18 1.485 1_555 1_555
C19 C20 1.495 1_555 1_555
#END

data_CSD_CIF_KUJFUS
_audit_creation_date 2015-04-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KUJFUS
_database_code_depnum_ccdc_archive 'CCDC 1047001'
_chemical_formula_sum 'C14 H30 K1 N2 O12 Sc1'
_chemical_formula_moiety
;
(C6 H6 K1 O12 Sc1 2-)n,2(C4 H12 N1 1+)
;
_journal_coden_Cambridge 1147
_journal_volume 15
_journal_year 2015
_journal_page_first 2352
_journal_name_full 'Cryst.Growth Des. '
loop_
_publ_author_name
"J.Cepeda"
"S.Perez-Yanez"
"G.Beobide"
"O.Castillo"
"A.Luque"
"P.A.Wright"
"S.Sneddon"
"S.E.Ashbrook"
_chemical_name_systematic
;
catena-[bis(tetramethylammonium) hexakis(μ-formato)-potassium]
;
_cell_volume   1162.254
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.436
_exptl_crystal_description 'trigonal antiprism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0314
_refine_ls_wR_factor_gt 0.0314
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 9.5369(2)
_cell_length_b 9.1544(1)
_cell_length_c 13.3131(2)
_cell_angle_alpha 90
_cell_angle_beta 90.483(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.03
N 0.68
O 0.68
Sc 1.70
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sc1 Sc 2.00000 0.00000 0.50000
K1 K 1.50000 -0.50000 0.50000
O1 O 1.81971(11) -0.11032(12) 0.45533(8)
C1 C 1.75445(16) -0.22767(17) 0.47194(11)
H1 H 1.80320 -0.30060 0.50610
O2 O 1.63367(12) -0.25480(12) 0.44754(8)
O3 O 1.90328(11) -0.80358(11) 0.45844(7)
C2 C 1.77879(17) -0.75781(17) 0.47021(11)
H2 H 1.71590 -0.82180 0.50000
O4 O 1.73391(13) -0.63821(14) 0.44620(9)
O5 O 1.58236(12) -0.47941(12) 0.85536(8)
C3 C 1.53467(17) -0.48777(16) 0.76651(12)
H3 H 1.44140 -0.51580 0.75950
O6 O 1.59753(12) -0.46320(14) 0.68947(8)
N1 N 1.51360(12) -0.01459(14) 0.74939(8)
C4 C 1.57517(17) -0.08087(18) 0.65723(11)
H4 H 1.53220 -0.03820 0.59870
H5 H 1.55860 -0.18430 0.65740
H6 H 1.67430 -0.06270 0.65640
C5 C 1.35846(16) -0.0362(2) 0.74770(12)
H7 H 1.31840 0.00770 0.80630
H8 H 1.33780 -0.13890 0.74710
H9 H 1.31940 0.00860 0.68860
C6 C 1.57458(17) -0.08562(18) 0.84072(11)
H10 H 1.67390 -0.06890 0.84290
H11 H 1.55660 -0.18870 0.83830
H12 H 1.53240 -0.04490 0.89960
C7 C 1.54646(18) 0.14454(17) 0.75210(11)
H13 H 1.50640 0.18730 0.81110
H14 H 1.50780 0.19090 0.69340
H15 H 1.64630 0.15790 0.75350
O1B O 1.18029(11) -0.88968(12) 0.54467(8)
C1B C 1.24555(16) -0.77233(17) 0.52806(11)
H1B H 1.19680 -0.69940 0.49390
O2B O 1.36633(12) -0.74520(12) 0.55246(8)
O3B O 1.09672(11) -0.19642(11) 0.54156(7)
C2B C 1.22121(17) -0.24219(17) 0.52979(11)
H2B H 1.28410 -0.17820 0.50000
O4B O 1.26609(13) -0.36179(14) 0.55380(9)
O5B O 1.41764(12) -0.52059(12) 0.14464(8)
C3B C 1.46533(17) -0.51223(16) 0.23349(12)
H3B H 1.55860 -0.48420 0.24050
O6B O 1.40247(12) -0.53680(14) 0.31053(8)
Sc1* Sc 1.00000 -1.00000 0.50000
Sc1** Sc 1.00000 0.00000 0.50000
Sc1*** Sc 2.00000 -1.00000 0.50000
Sc1A Sc 1.50000 -0.50000 0.00000
Sc1A* Sc 1.50000 -0.50000 1.00000
O1B* O 2.18029(11) 0.11032(12) 0.54467(8)
O3* O 1.90328(11) 0.19642(11) 0.45844(7)
O3B* O 2.09672(11) -0.19642(11) 0.54156(7)
O5A O 1.91764(12) 0.02059(12) 0.64464(8)
O5C O 2.08236(12) -0.02059(12) 0.35536(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sc1 O1 2.077 1_555 1_555
K1 O2 2.677 1_555 1_555
O1 C1 1.262 1_555 1_555
C1 H1 0.930 1_555 1_555
O2 C1 1.220 1_555 1_555
O3 C2 1.270 1_555 1_555
C2 H2 0.930 1_555 1_555
O4 K1 2.668 1_555 1_555
O5 C3 1.266 1_555 1_555
C3 H3 0.930 1_555 1_555
O6 K1 2.702 1_555 1_555
N1 C4 1.493 1_555 1_555
C4 H4 0.960 1_555 1_555
H5 C4 0.960 1_555 1_555
H6 C4 0.960 1_555 1_555
C5 N1 1.493 1_555 1_555
H7 C5 0.960 1_555 1_555
H8 C5 0.961 1_555 1_555
H9 C5 0.960 1_555 1_555
C6 N1 1.492 1_555 1_555
H10 C6 0.960 1_555 1_555
H11 C6 0.960 1_555 1_555
H12 C6 0.959 1_555 1_555
C7 N1 1.490 1_555 1_555
H13 C7 0.960 1_555 1_555
H14 C7 0.960 1_555 1_555
H15 C7 0.960 1_555 1_555
O1B C1B 1.262 1_555 1_555
C1B H1B 0.930 1_555 1_555
O2B K1 2.677 1_555 1_555
O3B C2B 1.270 1_555 1_555
C2B H2B 0.930 1_555 1_555
O4B K1 2.668 1_555 1_555
O5B C3B 1.266 1_555 1_555
C3B H3B 0.930 1_555 1_555
O6B K1 2.702 1_555 1_555
Sc1* O1B 2.077 1_555 1_555
Sc1** O3B 2.093 1_555 1_555
Sc1*** O3 2.093 1_555 1_555
Sc1A O5B 2.094 1_555 1_555
Sc1A* O5 2.094 1_555 1_555
O1B* Sc1 2.077 1_555 1_555
O3* Sc1 2.093 1_555 1_555
O3B* Sc1 2.093 1_555 1_555
O5A Sc1 2.094 1_555 1_555
O5C Sc1 2.094 1_555 1_555
C2 O4 1.217 1_555 1_555
C3 O6 1.213 1_555 1_555
C1B O2B 1.220 1_555 1_555
C2B O4B 1.217 1_555 1_555
C3B O6B 1.213 1_555 1_555
#END

data_CSD_CIF_LAHBUR
_audit_creation_date 1993-10-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LAHBUR
_chemical_formula_sum 'C72 H100 N2 Na2 O6 V2'
_chemical_formula_moiety
;
C54 H66 N2 Na1 V2 1-,C12 H28 Na1 O6 1+,C6 H6
;
_journal_coden_Cambridge 179
_journal_volume 32
_journal_year 1993
_journal_page_first 396
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"R.Ferguson"
"E.Solari"
"C.Floriani"
"A.Chiesi-Villa"
"C.Rizzoli"
_chemical_name_systematic
;
bis(Diglyme)-sodium 
(μ₃-η²-dinitrogen)-(μ₂-η²,η³-dimesityl-sodium)-bis(dimesityl-va
nadium) benzene solvate
;
_cell_volume   7345.596
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.119
_exptl_special_details
;
Absolute configuration

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
The sodium atom is disordered over two positions.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.081
_refine_ls_wR_factor_gt 0.081
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C 2 2 21'
_symmetry_Int_Tables_number 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,-z
4 1/2+x,1/2-y,-z
5 -x,y,1/2-z
6 1/2-x,1/2+y,1/2-z
7 -x,-y,1/2+z
8 1/2-x,1/2-y,1/2+z
_cell_length_a 11.823(4)
_cell_length_b 21.651(2)
_cell_length_c 28.696(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.64
H 0.23
N 0.68
Na 1.56
O 0.68
V 1.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V -0.0183(4) -0.2226(2) -0.1667(1)
Na1 Na -0.0572(16) -0.1134(9) -0.2486(11)
Na2 Na -0.1785(14) -0.50000 0.00000
O1 O -0.0363(43) -0.5684(15) -0.0364(12)
O2 O -0.1667(39) -0.5957(14) 0.0398(10)
O3 O -0.3223(29) -0.5115(17) 0.0566(10)
N1 N -0.0088(26) -0.2250(8) -0.2280(5)
C1 C -0.1907(13) -0.2413(9) -0.1502(7)
C2 C -0.2201(13) -0.2277(9) -0.1043(7)
C3 C -0.3293(13) -0.2397(9) -0.0884(7)
C4 C -0.4092(13) -0.2655(9) -0.1185(7)
C5 C -0.3798(13) -0.2791(9) -0.1644(7)
C6 C -0.2705(13) -0.2670(9) -0.1803(7)
C7 C -0.1398(31) -0.2000(17) -0.0724(13)
C8 C -0.5238(46) -0.2806(22) -0.1012(15)
C9 C -0.2523(26) -0.2854(14) -0.2296(9)
C10 C 0.0820(13) -0.2868(8) -0.1255(6)
C11 C 0.0823(13) -0.3478(8) -0.1413(6)
C12 C 0.1445(13) -0.3926(8) -0.1176(6)
C13 C 0.2063(13) -0.3765(8) -0.0780(6)
C14 C 0.2060(13) -0.3156(8) -0.0622(6)
C15 C 0.1439(13) -0.2708(8) -0.0859(6)
C16 C 0.0131(27) -0.3689(11) -0.1806(8)
C17 C 0.2825(36) -0.429(2) -0.0553(14)
C18 C 0.1521(24) -0.2056(13) -0.0654(10)
C19 C 0.0273(21) -0.1251(7) -0.1657(6)
C20 C -0.1412(21) -0.1186(7) -0.3226(6)
C21 C -0.1833(21) -0.0611(7) -0.3093(6)
C22 C -0.1114(21) -0.0100(7) -0.3076(6)
C23 C 0.0025(21) -0.0165(7) -0.3193(6)
C24 C -0.0445(21) -0.0740(7) -0.1673(6)
C25 C -0.2355(31) -0.1615(16) -0.3261(13)
C26 C -0.1398(38) 0.0552(19) -0.2918(14)
C27 C -0.1550(29) -0.0807(15) -0.1553(11)
C28 C -0.0133(63) -0.5612(26) -0.0785(19)
C29 C -0.0267(64) -0.6153(28) -0.0158(24)
C30 C -0.0811(40) -0.6300(19) 0.0240(18)
C31 C -0.2190(57) -0.6005(28) 0.0737(22)
C32 C -0.3038(67) -0.5647(36) 0.0796(23)
C33 C -0.4092(43) -0.4737(24) 0.0585(17)
C34 C 0.00000 -0.5279(20) -0.25000
C35 C 0.0531(26) -0.5566(13) -0.2149(10)
C36 C 0.0509(25) -0.6251(13) -0.2139(10)
C37 C 0.00000 -0.6523(19) -0.25000
H1 H -0.34880 -0.22770 -0.05440
H2 H -0.43990 -0.29820 -0.18620
H3 H -0.15480 -0.18760 -0.03580
H4 H -0.06730 -0.22920 -0.06840
H5 H -0.10560 -0.15670 -0.08470
H6 H -0.59710 -0.30270 -0.11930
H7 H -0.52480 -0.31370 -0.07000
H8 H -0.57260 -0.24230 -0.08450
H9 H -0.16790 -0.27870 -0.24370
H10 H -0.26070 -0.33580 -0.23230
H11 H -0.30670 -0.26690 -0.25330
H12 H 0.14510 -0.43850 -0.12840
H13 H 0.25630 -0.30340 -0.03300
H14 H 0.00990 -0.41570 -0.19340
H15 H -0.07290 -0.35990 -0.17300
H16 H 0.03480 -0.34360 -0.21020
H17 H 0.32800 -0.41580 -0.02290
H18 H 0.22520 -0.46250 -0.04180
H19 H 0.33740 -0.44570 -0.07650
H20 H 0.11630 -0.17390 -0.08240
H21 H 0.13710 -0.20830 -0.03010
H22 H 0.24830 -0.19560 -0.06630
H23 H -0.26510 -0.04890 -0.30180
H24 H 0.06580 0.02040 -0.31860
H25 H -0.32310 -0.15560 -0.31600
H26 H -0.23820 -0.17820 -0.35830
H27 H -0.21280 -0.19850 -0.30210
H28 H -0.10380 0.09570 -0.28920
H29 H -0.22700 0.07060 -0.31200
H30 H -0.19100 0.05190 -0.25640
H31 H -0.19890 -0.12190 -0.14400
H32 H -0.17920 -0.04960 -0.12370
H33 H -0.22110 -0.06120 -0.17970
H34 H -0.03060 -0.52070 -0.09830
H35 H -0.05600 -0.59440 -0.09500
H36 H 0.07050 -0.56440 -0.07840
H37 H 0.06160 -0.61380 0.00170
H38 H -0.02800 -0.65640 -0.03160
H39 H -0.02830 -0.63050 0.05400
H40 H -0.11970 -0.67150 0.02040
H41 H -0.18100 -0.60230 0.10400
H42 H -0.26510 -0.64700 0.06990
H43 H -0.30730 -0.55570 0.11300
H44 H -0.37820 -0.59050 0.06880
H45 H -0.42330 -0.42970 0.04170
H46 H -0.42480 -0.46360 0.09270
H47 H -0.47670 -0.49930 0.04450
H48 H 0.00020 -0.47970 -0.25000
H49 H 0.09880 -0.53230 -0.18410
H50 H 0.09190 -0.65370 -0.18700
H51 H 0.00010 -0.69930 -0.25010
Na1D Na 0.0572(16) -0.1134(9) -0.2514(11)
N1D N 0.0088(26) -0.2250(8) -0.2720(5)
V1D V 0.0183(4) -0.2226(2) -0.3333(1)
C1D C 0.1907(13) -0.2413(9) -0.3498(7)
C2D C 0.2201(13) -0.2277(9) -0.3957(7)
C3D C 0.3293(13) -0.2397(9) -0.4116(7)
C4D C 0.4092(13) -0.2655(9) -0.3815(7)
C5D C 0.3798(13) -0.2791(9) -0.3356(7)
C6D C 0.2705(13) -0.2670(9) -0.3197(7)
C9D C 0.2523(26) -0.2854(14) -0.2704(9)
H9D H 0.16790 -0.27870 -0.25630
H10D H 0.26070 -0.33580 -0.26770
H11D H 0.30670 -0.26690 -0.24670
H2D H 0.43990 -0.29820 -0.31380
C8D C 0.5238(46) -0.2806(22) -0.3988(15)
H6D H 0.59710 -0.30270 -0.38070
H7D H 0.52480 -0.31370 -0.43000
H8D H 0.57260 -0.24230 -0.41550
H1D H 0.34880 -0.22770 -0.44560
C7D C 0.1398(31) -0.2000(17) -0.4276(13)
H3D H 0.15480 -0.18760 -0.46420
H4D H 0.06730 -0.22920 -0.43160
H5D H 0.10560 -0.15670 -0.41530
C10D C -0.0820(13) -0.2868(8) -0.3745(6)
C11D C -0.0823(13) -0.3478(8) -0.3587(6)
C12D C -0.1445(13) -0.3926(8) -0.3824(6)
C13D C -0.2063(13) -0.3765(8) -0.4220(6)
C14D C -0.2060(13) -0.3156(8) -0.4378(6)
C15D C -0.1439(13) -0.2708(8) -0.4141(6)
C18D C -0.1521(24) -0.2056(13) -0.4346(10)
H20D H -0.11630 -0.17390 -0.41760
H21D H -0.13710 -0.20830 -0.46990
H22D H -0.24830 -0.19560 -0.43370
H13D H -0.25630 -0.30340 -0.46700
C17D C -0.2825(36) -0.429(2) -0.4447(14)
H17D H -0.32800 -0.41580 -0.47710
H18D H -0.22520 -0.46250 -0.45820
H19D H -0.33740 -0.44570 -0.42350
H12D H -0.14510 -0.43850 -0.37160
C16D C -0.0131(27) -0.3689(11) -0.3194(8)
H14D H -0.00990 -0.41570 -0.30660
H15D H 0.07290 -0.35990 -0.32700
H16D H -0.03480 -0.34360 -0.28980
C19D C -0.0273(21) -0.1251(7) -0.3343(6)
C20D C 0.1412(21) -0.1186(7) -0.1774(6)
C24D C 0.0445(21) -0.0740(7) -0.3327(6)
C21D C 0.1833(21) -0.0611(7) -0.1907(6)
C25D C 0.2355(31) -0.1615(16) -0.1739(13)
H25D H 0.32310 -0.15560 -0.18400
H26D H 0.23820 -0.17820 -0.14170
H27D H 0.21280 -0.19850 -0.19790
C22D C 0.1114(21) -0.0100(7) -0.1924(6)
C23D C -0.0025(21) -0.0165(7) -0.1807(6)
H24D H -0.06580 0.02040 -0.18140
C26D C 0.1398(38) 0.0552(19) -0.2082(14)
H28D H 0.10380 0.09570 -0.21080
H29D H 0.22700 0.07060 -0.18800
H30D H 0.19100 0.05190 -0.24360
H23D H 0.26510 -0.04890 -0.19820
C27D C 0.1550(29) -0.0807(15) -0.3447(11)
H31D H 0.19890 -0.12190 -0.35600
H32D H 0.17920 -0.04960 -0.37630
H33D H 0.22110 -0.06120 -0.32030
O1B O -0.0363(43) -0.4316(15) 0.0364(12)
C28B C -0.0133(63) -0.4388(26) 0.0785(19)
H34B H -0.03060 -0.47930 0.09830
H35B H -0.05600 -0.40560 0.09500
H36B H 0.07050 -0.43560 0.07840
C29B C -0.0267(64) -0.3847(28) 0.0158(24)
C30B C -0.0811(40) -0.3700(19) -0.0240(18)
O2B O -0.1667(39) -0.4043(14) -0.0398(10)
O3B O -0.3223(29) -0.4885(17) -0.0566(10)
C32B C -0.3038(67) -0.4353(36) -0.0796(23)
C31B C -0.2190(57) -0.3995(28) -0.0737(22)
H41B H -0.18100 -0.39770 -0.10400
H42B H -0.26510 -0.35300 -0.06990
H43B H -0.30730 -0.44430 -0.11300
H44B H -0.37820 -0.40950 -0.06880
C33B C -0.4092(43) -0.5263(24) -0.0585(17)
H45B H -0.42330 -0.57030 -0.04170
H46B H -0.42480 -0.53640 -0.09270
H47B H -0.47670 -0.50070 -0.04450
H39B H -0.02830 -0.36950 -0.05400
H40B H -0.11970 -0.32850 -0.02040
H37B H 0.06160 -0.38620 -0.00170
H38B H -0.02800 -0.34360 0.03160
C36D C -0.0509(25) -0.6251(13) -0.2861(10)
C35D C -0.0531(26) -0.5566(13) -0.2851(10)
H49D H -0.09880 -0.53230 -0.31590
H50D H -0.09190 -0.65370 -0.31300
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
V1 N1 1.763 1_555 1_555
Na1 N1 2.552 1_555 1_555
Na2 O1 2.472 1_555 1_555
O1 C28 1.248 1_555 1_555
O2 Na2 2.370 1_555 1_555
O3 Na2 2.364 1_555 1_555
N1 Na1D 2.626 1_555 1_555
C1 V1 2.131 1_555 1_555
C2 C1 1.394 1_555 1_555
C3 C2 1.394 1_555 1_555
C4 C3 1.397 1_555 1_555
C5 C4 1.394 1_555 1_555
C6 C1 1.395 1_555 1_555
C7 C2 1.449 1_555 1_555
C8 C4 1.480 1_555 1_555
C9 C6 1.485 1_555 1_555
C10 V1 2.176 1_555 1_555
C11 C10 1.396 1_555 1_555
C12 C11 1.394 1_555 1_555
C13 C12 1.395 1_555 1_555
C14 C13 1.394 1_555 1_555
C15 C10 1.395 1_555 1_555
C16 C11 1.466 1_555 1_555
C17 C13 1.590 1_555 1_555
C18 C15 1.532 1_555 1_555
C19 V1 2.179 1_555 1_555
C20 Na1 2.347 1_555 1_555
C21 Na1 2.557 1_555 1_555
C22 C21 1.396 1_555 1_555
C23 C22 1.395 1_555 1_555
C24 Na1 2.489 1_555 1_555
C25 C20 1.455 1_555 1_555
C26 C22 1.520 1_555 1_555
C27 C24 1.359 1_555 1_555
C28 H34 1.065 1_555 1_555
C29 O1 1.180 1_555 1_555
C30 O2 1.335 1_555 1_555
C31 O2 1.157 1_555 1_555
C32 O3 1.345 1_555 1_555
C33 O3 1.315 1_555 1_555
C34 C35 1.340 1_555 1_555
C35 C36 1.484 1_555 1_555
C36 C37 1.335 1_555 1_555
C37 H51 1.018 1_555 1_555
H1 C3 1.036 1_555 1_555
H2 C5 1.033 1_555 1_555
H3 C7 1.098 1_555 1_555
H4 C7 1.071 1_555 1_555
H5 C7 1.080 1_555 1_555
H6 C8 1.118 1_555 1_555
H7 C8 1.147 1_555 1_555
H8 C8 1.118 1_555 1_555
H9 C9 1.086 1_555 1_555
H10 C9 1.098 1_555 1_555
H11 C9 1.018 1_555 1_555
H12 C12 1.041 1_555 1_555
H13 C14 1.061 1_555 1_555
H14 C16 1.078 1_555 1_555
H15 C16 1.058 1_555 1_555
H16 C16 1.043 1_555 1_555
H17 C17 1.112 1_555 1_555
H18 C17 1.065 1_555 1_555
H19 C17 0.960 1_555 1_555
H20 C18 0.942 1_555 1_555
H21 C18 1.030 1_555 1_555
H22 C18 1.158 1_555 1_555
H23 C21 1.025 1_555 1_555
H24 C23 1.095 1_555 1_555
H25 C25 1.083 1_555 1_555
H26 C25 0.993 1_555 1_555
H27 C25 1.090 1_555 1_555
H28 C26 0.978 1_555 1_555
H29 C26 1.229 1_555 1_555
H30 C26 1.185 1_555 1_555
H31 C27 1.082 1_555 1_555
H32 C27 1.165 1_555 1_555
H33 C27 1.131 1_555 1_555
H35 C28 0.998 1_555 1_555
H36 C28 0.993 1_555 1_555
H37 C29 1.159 1_555 1_555
H38 C29 0.999 1_555 1_555
H39 C30 1.063 1_555 1_555
H40 C30 1.013 1_555 1_555
H41 C31 0.979 1_555 1_555
H42 C31 1.150 1_555 1_555
H43 C32 0.979 1_555 1_555
H44 C32 1.087 1_555 1_555
H45 C33 1.081 1_555 1_555
H46 C33 1.022 1_555 1_555
H47 C33 1.051 1_555 1_555
H48 C34 1.044 1_555 1_555
H49 C35 1.162 1_555 1_555
H50 C36 1.102 1_555 1_555
Na1D Na1 1.355 1_555 1_555
N1D Na1 2.626 1_555 1_555
V1D N1D 1.763 1_555 1_555
C1D V1D 2.131 1_555 1_555
C2D C1D 1.394 1_555 1_555
C3D C2D 1.394 1_555 1_555
C4D C3D 1.397 1_555 1_555
C5D C4D 1.394 1_555 1_555
C6D C1D 1.395 1_555 1_555
C9D C6D 1.485 1_555 1_555
H9D C9D 1.086 1_555 1_555
H10D C9D 1.098 1_555 1_555
H11D C9D 1.018 1_555 1_555
H2D C5D 1.033 1_555 1_555
C8D C4D 1.480 1_555 1_555
H6D C8D 1.118 1_555 1_555
H7D C8D 1.147 1_555 1_555
H8D C8D 1.118 1_555 1_555
H1D C3D 1.036 1_555 1_555
C7D C2D 1.449 1_555 1_555
H3D C7D 1.098 1_555 1_555
H4D C7D 1.071 1_555 1_555
H5D C7D 1.080 1_555 1_555
C10D V1D 2.176 1_555 1_555
C11D C10D 1.396 1_555 1_555
C12D C11D 1.394 1_555 1_555
C13D C12D 1.395 1_555 1_555
C14D C13D 1.394 1_555 1_555
C15D C10D 1.395 1_555 1_555
C18D C15D 1.532 1_555 1_555
H20D C18D 0.942 1_555 1_555
H21D C18D 1.030 1_555 1_555
H22D C18D 1.158 1_555 1_555
H13D C14D 1.061 1_555 1_555
C17D C13D 1.590 1_555 1_555
H17D C17D 1.112 1_555 1_555
H18D C17D 1.065 1_555 1_555
H19D C17D 0.960 1_555 1_555
H12D C12D 1.041 1_555 1_555
C16D C11D 1.466 1_555 1_555
H14D C16D 1.078 1_555 1_555
H15D C16D 1.058 1_555 1_555
H16D C16D 1.043 1_555 1_555
C19D Na1 2.497 1_555 1_555
C20D C19 1.395 1_555 1_555
C24D C23 1.394 1_555 1_555
C21D Na1D 2.557 1_555 1_555
C25D C20D 1.455 1_555 1_555
H25D C25D 1.083 1_555 1_555
H26D C25D 0.993 1_555 1_555
H27D C25D 1.090 1_555 1_555
C22D C21D 1.396 1_555 1_555
C23D C24 1.394 1_555 1_555
H24D C23D 1.095 1_555 1_555
C26D C22D 1.520 1_555 1_555
H28D C26D 0.978 1_555 1_555
H29D C26D 1.229 1_555 1_555
H30D C26D 1.185 1_555 1_555
H23D C21D 1.025 1_555 1_555
C27D C24D 1.359 1_555 1_555
H31D C27D 1.082 1_555 1_555
H32D C27D 1.165 1_555 1_555
H33D C27D 1.131 1_555 1_555
O1B Na2 2.472 1_555 1_555
C28B O1B 1.248 1_555 1_555
H34B C28B 1.065 1_555 1_555
H35B C28B 0.998 1_555 1_555
H36B C28B 0.993 1_555 1_555
C29B O1B 1.180 1_555 1_555
C30B C29B 1.349 1_555 1_555
O2B Na2 2.370 1_555 1_555
O3B Na2 2.364 1_555 1_555
C32B O3B 1.345 1_555 1_555
C31B O2B 1.157 1_555 1_555
H41B C31B 0.979 1_555 1_555
H42B C31B 1.150 1_555 1_555
H43B C32B 0.979 1_555 1_555
H44B C32B 1.087 1_555 1_555
C33B O3B 1.315 1_555 1_555
H45B C33B 1.081 1_555 1_555
H46B C33B 1.022 1_555 1_555
H47B C33B 1.051 1_555 1_555
H39B C30B 1.063 1_555 1_555
H40B C30B 1.013 1_555 1_555
H37B C29B 1.159 1_555 1_555
H38B C29B 0.999 1_555 1_555
C36D C37 1.335 1_555 1_555
C35D C34 1.340 1_555 1_555
H49D C35D 1.162 1_555 1_555
H50D C36D 1.102 1_555 1_555
Na1 C19 2.593 1_555 1_555
N1 N1D 1.280 1_555 1_555
C5 C6 1.395 1_555 1_555
C14 C15 1.394 1_555 1_555
C19 C24 1.395 1_555 1_555
C19 Na1D 2.497 1_555 1_555
C20 C19D 1.395 1_555 1_555
C20 C21 1.394 1_555 1_555
C29 C30 1.349 1_555 1_555
C31 C32 1.279 1_555 1_555
Na1D N1D 2.552 1_555 1_555
Na1D C20D 2.347 1_555 1_555
Na1D C19D 2.593 1_555 1_555
Na1D C24D 2.489 1_555 1_555
V1D C19D 2.179 1_555 1_555
C5D C6D 1.395 1_555 1_555
C14D C15D 1.394 1_555 1_555
C19D C24D 1.395 1_555 1_555
C20D C21D 1.394 1_555 1_555
C22D C23D 1.395 1_555 1_555
C30B O2B 1.335 1_555 1_555
C32B C31B 1.279 1_555 1_555
C36D C35D 1.484 1_555 1_555
#END

data_CSD_CIF_LAHBUR01
_audit_creation_date 1998-07-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LAHBUR01
_chemical_formula_sum 'C72 H100 N2 Na2 O6 V2'
_chemical_formula_moiety
;
C54 H66 N2 Na1 V2 1-,C12 H28 Na1 O6 1+,C6 H6
;
_journal_coden_Cambridge 4
_journal_volume 119
_journal_year 1997
_journal_page_first 10104
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.Ferguson"
"E.Solari"
"C.Floriani"
"D.Osella"
"M.Ravera"
"N.Re"
"A.Chiesi-Villa"
"C.Rizzoli"
_chemical_name_systematic
;
bis(Diglyme)-sodium 
(μ₃-η²-dinitrogen)-(μ₂-η²,η³-dimesityl-sodium)-bis(dimesityl-va
nadium) benzene solvate
;
_cell_volume   7345.596
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.119
_exptl_crystal_description 'irregular prism'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
One sodium atom is equally disordered over two sites.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C 2 2 21'
_symmetry_Int_Tables_number 20
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 x,-y,-z
4 -x,y,1/2-z
5 1/2+x,1/2+y,z
6 1/2-x,1/2-y,1/2+z
7 1/2+x,1/2-y,-z
8 1/2-x,1/2+y,1/2-z
_cell_length_a 11.823(4)
_cell_length_b 21.651(2)
_cell_length_c 28.696(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.53
O 0.68
V 1.33
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V -0.0173(2) -0.2226(1) -0.1670(1)
Na1 Na -0.0581(10) -0.1147(4) -0.2470(5)
Na2 Na -0.1783(6) -0.50000 0.00000
O1 O -0.0492(15) -0.5683(7) -0.0355(8)
O2 O -0.1653(18) -0.5947(6) 0.0376(5)
O3 O -0.3233(11) -0.5138(7) 0.0539(4)
N1 N -0.0081(10) -0.2247(3) -0.2281(2)
C1 C -0.1890(7) -0.2401(4) -0.1498(4)
C2 C -0.219(1) -0.2265(4) -0.1041(4)
C3 C -0.3276(12) -0.2395(4) -0.0883(3)
C4 C -0.4061(7) -0.2662(4) -0.1182(6)
C5 C -0.3762(10) -0.2798(4) -0.1639(5)
C6 C -0.2676(12) -0.2667(4) -0.1797(3)
C7 C -0.1403(12) -0.1992(8) -0.0717(5)
C8 C -0.5266(14) -0.2801(7) -0.1029(7)
C9 C -0.2484(12) -0.2849(6) -0.2296(4)
C10 C 0.0802(6) -0.2879(4) -0.1259(3)
C11 C 0.0826(7) -0.3491(4) -0.1407(2)
C12 C 0.1466(8) -0.3923(3) -0.1164(4)
C13 C 0.2082(7) -0.3744(5) -0.0775(4)
C14 C 0.2059(7) -0.3132(5) -0.0627(2)
C15 C 0.1419(7) -0.2700(3) -0.0870(3)
C16 C 0.0172(13) -0.3688(5) -0.1815(4)
C17 C 0.2787(13) -0.4265(8) -0.0542(6)
C18 C 0.1514(11) -0.2079(6) -0.0645(4)
C19 C 0.0284(12) -0.1245(4) -0.1646(3)
C20 C -0.1409(10) -0.1157(4) -0.3229(3)
C21 C -0.1782(9) -0.0575(6) -0.3095(3)
C22 C -0.1032(13) -0.0081(4) -0.3085(3)
C23 C 0.0093(11) -0.0169(4) -0.3210(3)
C24 C -0.0466(8) -0.0751(6) -0.1656(3)
C25 C -0.2296(13) -0.1618(7) -0.3235(6)
C26 C -0.1466(21) 0.0546(7) -0.2922(5)
C27 C -0.1627(13) -0.0822(5) -0.1559(6)
C28 C -0.0054(22) -0.5582(10) -0.0805(8)
C29 C -0.0198(31) -0.6134(17) -0.0242(16)
C30 C -0.0729(20) -0.6281(11) 0.0212(11)
C31 C -0.2267(27) -0.6039(10) 0.0743(9)
C32 C -0.3172(31) -0.5630(9) 0.0779(9)
C33 C -0.3986(23) -0.4714(11) 0.0614(8)
C34 C 0.00000 -0.5267(8) -0.25000
C35 C 0.0534(11) -0.5575(6) -0.2170(4)
C36 C 0.0540(13) -0.6239(7) -0.2141(5)
C37 C 0.00000 -0.6513(9) -0.25000
H1 H -0.34880 -0.22770 -0.05440
H2 H -0.43990 -0.29820 -0.18620
H3 H -0.15480 -0.18760 -0.03580
H4 H -0.06730 -0.22920 -0.06840
H5 H -0.10560 -0.15680 -0.08470
H6 H -0.59710 -0.30270 -0.11930
H7 H -0.52480 -0.31370 -0.07000
H8 H -0.57260 -0.24230 -0.08450
H9 H -0.16790 -0.27870 -0.24370
H10 H -0.26070 -0.33580 -0.23230
H11 H -0.30670 -0.26690 -0.25330
H12 H 0.14510 -0.43850 -0.12840
H13 H 0.25630 -0.30340 -0.03300
H14 H 0.00990 -0.41570 -0.19340
H15 H -0.07290 -0.35990 -0.17300
H16 H 0.03470 -0.34360 -0.21020
H17 H 0.32800 -0.41580 -0.02290
H18 H 0.22520 -0.46250 -0.04180
H19 H 0.33740 -0.44570 -0.07650
H20 H 0.11630 -0.17390 -0.08240
H21 H 0.13710 -0.20830 -0.03010
H22 H 0.24830 -0.19560 -0.06630
H23 H -0.26510 -0.04890 -0.30180
H24 H 0.06580 0.02040 -0.31860
H25 H -0.32310 -0.15560 -0.31600
H26 H -0.23820 -0.17820 -0.35830
H27 H -0.21280 -0.19850 -0.30210
H28 H -0.10380 0.09570 -0.28920
H29 H -0.22700 0.07060 -0.31200
H30 H -0.19100 0.05190 -0.25640
H31 H -0.19890 -0.12180 -0.14400
H32 H -0.17920 -0.04960 -0.12370
H33 H -0.22120 -0.06120 -0.17970
H34 H -0.03060 -0.52070 -0.09830
H35 H -0.05600 -0.59440 -0.09500
H36 H 0.07050 -0.56440 -0.07840
H37 H 0.06160 -0.61380 0.00170
H38 H -0.02800 -0.65640 -0.03160
H39 H -0.02830 -0.63050 0.05400
H40 H -0.11970 -0.67150 0.02040
H41 H -0.18100 -0.60230 0.10400
H42 H -0.26510 -0.64700 0.06990
H43 H -0.30730 -0.55570 0.11310
H44 H -0.37820 -0.59040 0.06880
H45 H -0.42330 -0.42970 0.04170
H46 H -0.42480 -0.46360 0.09270
H47 H -0.47670 -0.49930 0.04450
H48 H 0.00000 -0.48310 -0.25000
H49 H 0.09420 -0.53330 -0.19330
H50 H 0.09010 -0.64770 -0.19000
H51 H 0.00000 -0.69590 -0.25000
Na1C Na 0.0581(10) -0.1147(4) -0.2530(5)
N1C N 0.0081(10) -0.2247(3) -0.2719(2)
V1C V 0.0173(2) -0.2226(1) -0.3330(1)
C1C C 0.1890(7) -0.2401(4) -0.3502(4)
C2C C 0.219(1) -0.2265(4) -0.3959(4)
C3C C 0.3276(12) -0.2395(4) -0.4117(3)
C4C C 0.4061(7) -0.2662(4) -0.3818(6)
C5C C 0.3762(10) -0.2798(4) -0.3361(5)
C6C C 0.2676(12) -0.2667(4) -0.3203(3)
C9C C 0.2484(12) -0.2849(6) -0.2704(4)
H9C H 0.16790 -0.27870 -0.25630
H10C H 0.26070 -0.33580 -0.26770
H11C H 0.30670 -0.26690 -0.24670
H2C H 0.43990 -0.29820 -0.31380
C8C C 0.5266(14) -0.2801(7) -0.3971(7)
H6C H 0.59710 -0.30270 -0.38070
H7C H 0.52480 -0.31370 -0.43000
H8C H 0.57260 -0.24230 -0.41550
H1C H 0.34880 -0.22770 -0.44560
C7C C 0.1403(12) -0.1992(8) -0.4283(5)
H3C H 0.15480 -0.18760 -0.46420
H4C H 0.06730 -0.22920 -0.43160
H5C H 0.10560 -0.15680 -0.41530
C10C C -0.0802(6) -0.2879(4) -0.3741(3)
C11C C -0.0826(7) -0.3491(4) -0.3593(2)
C12C C -0.1466(8) -0.3923(3) -0.3836(4)
C13C C -0.2082(7) -0.3744(5) -0.4225(4)
C14C C -0.2059(7) -0.3132(5) -0.4373(2)
C15C C -0.1419(7) -0.2700(3) -0.4130(3)
C18C C -0.1514(11) -0.2079(6) -0.4355(4)
H20C H -0.11630 -0.17390 -0.41760
H21C H -0.13710 -0.20830 -0.46990
H22C H -0.24830 -0.19560 -0.43370
H13C H -0.25630 -0.30340 -0.46700
C17C C -0.2787(13) -0.4265(8) -0.4458(6)
H17C H -0.32800 -0.41580 -0.47710
H18C H -0.22520 -0.46250 -0.45820
H19C H -0.33740 -0.44570 -0.42350
H12C H -0.14510 -0.43850 -0.37160
C16C C -0.0172(13) -0.3688(5) -0.3185(4)
H14C H -0.00990 -0.41570 -0.30660
H15C H 0.07290 -0.35990 -0.32700
H16C H -0.03470 -0.34360 -0.28980
C19C C -0.0284(12) -0.1245(4) -0.3354(3)
C20C C 0.1409(10) -0.1157(4) -0.1771(3)
C24C C 0.0466(8) -0.0751(6) -0.3344(3)
C21C C 0.1782(9) -0.0575(6) -0.1905(3)
C25C C 0.2296(13) -0.1618(7) -0.1765(6)
H25C H 0.32310 -0.15560 -0.18400
H26C H 0.23820 -0.17820 -0.14170
H27C H 0.21280 -0.19850 -0.19790
C22C C 0.1032(13) -0.0081(4) -0.1915(3)
C23C C -0.0093(11) -0.0169(4) -0.1790(3)
H24C H -0.06580 0.02040 -0.18140
C26C C 0.1466(21) 0.0546(7) -0.2078(5)
H28C H 0.10380 0.09570 -0.21080
H29C H 0.22700 0.07060 -0.18800
H30C H 0.19100 0.05190 -0.24360
H23C H 0.26510 -0.04890 -0.19820
C27C C 0.1627(13) -0.0822(5) -0.3441(6)
H31C H 0.19890 -0.12180 -0.35600
H32C H 0.17920 -0.04960 -0.37630
H33C H 0.22120 -0.06120 -0.32030
O1B O -0.0492(15) -0.4317(7) 0.0355(8)
C28B C -0.0054(22) -0.4418(10) 0.0805(8)
H34B H -0.03060 -0.47930 0.09830
H35B H -0.05600 -0.40560 0.09500
H36B H 0.07050 -0.43560 0.07840
C29B C -0.0198(31) -0.3866(17) 0.0242(16)
C30B C -0.0729(20) -0.3719(11) -0.0212(11)
O2B O -0.1653(18) -0.4053(6) -0.0376(5)
O3B O -0.3233(11) -0.4862(7) -0.0539(4)
C32B C -0.3172(31) -0.4370(9) -0.0779(9)
C31B C -0.2267(27) -0.3961(10) -0.0743(9)
H41B H -0.18100 -0.39770 -0.10400
H42B H -0.26510 -0.35300 -0.06990
H43B H -0.30730 -0.44430 -0.11310
H44B H -0.37820 -0.40960 -0.06880
C33B C -0.3986(23) -0.5286(11) -0.0614(8)
H45B H -0.42330 -0.57030 -0.04170
H46B H -0.42480 -0.53640 -0.09270
H47B H -0.47670 -0.50070 -0.04450
H39B H -0.02830 -0.36950 -0.05400
H40B H -0.11970 -0.32850 -0.02040
H37B H 0.06160 -0.38620 -0.00170
H38B H -0.02800 -0.34360 0.03160
C36C C -0.0540(13) -0.6239(7) -0.2859(5)
C35C C -0.0534(11) -0.5575(6) -0.2830(4)
H49C H -0.09420 -0.53330 -0.30670
H50C H -0.09010 -0.64770 -0.31000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
V1 N1 1.757 1_555 1_555
Na1 N1 2.513 1_555 1_555
Na2 O1 2.357 1_555 1_555
O1 C28 1.408 1_555 1_555
O2 Na2 2.322 1_555 1_555
O3 Na2 2.328 1_555 1_555
N1 Na1C 2.607 1_555 1_555
C1 V1 2.123 1_555 1_555
C2 C1 1.390 1_555 1_555
C3 C2 1.390 1_555 1_555
C4 C3 1.390 1_555 1_555
C5 C4 1.390 1_555 1_555
C6 C1 1.390 1_555 1_555
C7 C2 1.442 1_555 1_555
C8 C4 1.521 1_555 1_555
C9 C6 1.502 1_555 1_555
C10 V1 2.172 1_555 1_555
C11 C10 1.392 1_555 1_555
C12 C11 1.391 1_555 1_555
C13 C12 1.388 1_555 1_555
C14 C13 1.392 1_555 1_555
C15 C10 1.389 1_555 1_555
C16 C11 1.466 1_555 1_555
C17 C13 1.554 1_555 1_555
C18 C15 1.496 1_555 1_555
C19 V1 2.193 1_555 1_555
C20 Na1 2.388 1_555 1_555
C21 Na1 2.601 1_555 1_555
C22 C21 1.390 1_555 1_555
C23 C22 1.391 1_555 1_555
C24 Na1 2.492 1_555 1_555
C25 C20 1.448 1_555 1_555
C26 C22 1.525 1_555 1_555
C27 C24 1.409 1_555 1_555
C28 H34 1.004 1_555 1_555
C29 O1 1.086 1_555 1_555
C30 O2 1.392 1_555 1_555
C31 O2 1.295 1_555 1_555
C32 O3 1.271 1_555 1_555
C33 O3 1.297 1_555 1_555
C34 C35 1.319 1_555 1_555
C35 C36 1.440 1_555 1_555
C36 C37 1.349 1_555 1_555
C37 H51 0.966 1_555 1_555
H1 C3 1.037 1_555 1_555
H2 C5 1.066 1_555 1_555
H3 C7 1.074 1_555 1_555
H4 C7 1.084 1_555 1_555
H5 C7 1.072 1_555 1_555
H6 C8 1.075 1_555 1_555
H7 C8 1.192 1_555 1_555
H8 C8 1.116 1_555 1_555
H9 C9 1.043 1_555 1_555
H10 C9 1.114 1_555 1_555
H11 C9 1.044 1_555 1_555
H12 C12 1.058 1_555 1_555
H13 C14 1.061 1_555 1_555
H14 C16 1.075 1_555 1_555
H15 C16 1.110 1_555 1_555
H16 C16 1.009 1_555 1_555
H17 C17 1.096 1_555 1_555
H18 C17 1.065 1_555 1_555
H19 C17 1.031 1_555 1_555
H20 C18 0.989 1_555 1_555
H21 C18 1.002 1_555 1_555
H22 C18 1.177 1_555 1_555
H23 C21 1.067 1_555 1_555
H24 C23 1.050 1_555 1_555
H25 C25 1.134 1_555 1_555
H26 C25 1.065 1_555 1_555
H27 C25 1.024 1_555 1_555
H28 C26 1.027 1_555 1_555
H29 C26 1.160 1_555 1_555
H30 C26 1.155 1_555 1_555
H31 C27 1.017 1_555 1_555
H32 C27 1.179 1_555 1_555
H33 C27 1.073 1_555 1_555
H35 C28 1.070 1_555 1_555
H36 C28 0.909 1_555 1_555
H37 C29 1.216 1_555 1_555
H38 C29 0.960 1_555 1_555
H39 C30 1.080 1_555 1_555
H40 C30 1.091 1_555 1_555
H41 C31 1.010 1_555 1_555
H42 C31 1.045 1_555 1_555
H43 C32 1.029 1_555 1_555
H44 C32 0.970 1_555 1_555
H45 C33 1.105 1_555 1_555
H46 C33 0.965 1_555 1_555
H47 C33 1.205 1_555 1_555
H48 C34 0.944 1_555 1_555
H49 C35 0.985 1_555 1_555
H50 C36 0.962 1_555 1_555
Na1C Na1 1.385 1_555 1_555
N1C Na1 2.607 1_555 1_555
V1C N1C 1.757 1_555 1_555
C1C V1C 2.123 1_555 1_555
C2C C1C 1.390 1_555 1_555
C3C C2C 1.390 1_555 1_555
C4C C3C 1.390 1_555 1_555
C5C C4C 1.390 1_555 1_555
C6C C1C 1.390 1_555 1_555
C9C C6C 1.502 1_555 1_555
H9C C9C 1.043 1_555 1_555
H10C C9C 1.114 1_555 1_555
H11C C9C 1.044 1_555 1_555
H2C C5C 1.066 1_555 1_555
C8C C4C 1.521 1_555 1_555
H6C C8C 1.075 1_555 1_555
H7C C8C 1.192 1_555 1_555
H8C C8C 1.116 1_555 1_555
H1C C3C 1.037 1_555 1_555
C7C C2C 1.442 1_555 1_555
H3C C7C 1.074 1_555 1_555
H4C C7C 1.084 1_555 1_555
H5C C7C 1.072 1_555 1_555
C10C V1C 2.172 1_555 1_555
C11C C10C 1.392 1_555 1_555
C12C C11C 1.391 1_555 1_555
C13C C12C 1.388 1_555 1_555
C14C C13C 1.392 1_555 1_555
C15C C10C 1.389 1_555 1_555
C18C C15C 1.496 1_555 1_555
H20C C18C 0.989 1_555 1_555
H21C C18C 1.002 1_555 1_555
H22C C18C 1.177 1_555 1_555
H13C C14C 1.061 1_555 1_555
C17C C13C 1.554 1_555 1_555
H17C C17C 1.096 1_555 1_555
H18C C17C 1.065 1_555 1_555
H19C C17C 1.031 1_555 1_555
H12C C12C 1.058 1_555 1_555
C16C C11C 1.466 1_555 1_555
H14C C16C 1.075 1_555 1_555
H15C C16C 1.110 1_555 1_555
H16C C16C 1.009 1_555 1_555
C19C Na1 2.570 1_555 1_555
C20C C19 1.391 1_555 1_555
C24C C23 1.389 1_555 1_555
C21C Na1C 2.601 1_555 1_555
C25C C20C 1.448 1_555 1_555
H25C C25C 1.134 1_555 1_555
H26C C25C 1.065 1_555 1_555
H27C C25C 1.024 1_555 1_555
C22C C21C 1.390 1_555 1_555
C23C C24 1.389 1_555 1_555
H24C C23C 1.050 1_555 1_555
C26C C22C 1.525 1_555 1_555
H28C C26C 1.027 1_555 1_555
H29C C26C 1.160 1_555 1_555
H30C C26C 1.155 1_555 1_555
H23C C21C 1.067 1_555 1_555
C27C C24C 1.409 1_555 1_555
H31C C27C 1.017 1_555 1_555
H32C C27C 1.179 1_555 1_555
H33C C27C 1.073 1_555 1_555
O1B Na2 2.357 1_555 1_555
C28B O1B 1.408 1_555 1_555
H34B C28B 1.004 1_555 1_555
H35B C28B 1.070 1_555 1_555
H36B C28B 0.909 1_555 1_555
C29B O1B 1.086 1_555 1_555
C30B C29B 1.481 1_555 1_555
O2B Na2 2.322 1_555 1_555
O3B Na2 2.328 1_555 1_555
C32B O3B 1.271 1_555 1_555
C31B O2B 1.295 1_555 1_555
H41B C31B 1.010 1_555 1_555
H42B C31B 1.045 1_555 1_555
H43B C32B 1.029 1_555 1_555
H44B C32B 0.970 1_555 1_555
C33B O3B 1.297 1_555 1_555
H45B C33B 1.105 1_555 1_555
H46B C33B 0.965 1_555 1_555
H47B C33B 1.205 1_555 1_555
H39B C30B 1.080 1_555 1_555
H40B C30B 1.091 1_555 1_555
H37B C29B 1.216 1_555 1_555
H38B C29B 0.960 1_555 1_555
C36C C37 1.349 1_555 1_555
C35C C34 1.319 1_555 1_555
H49C C35C 0.985 1_555 1_555
H50C C36C 0.962 1_555 1_555
Na1 C19 2.585 1_555 1_555
N1 N1C 1.271 1_555 1_555
C5 C6 1.391 1_555 1_555
C14 C15 1.391 1_555 1_555
C19 C24 1.390 1_555 1_555
C19 Na1C 2.570 1_555 1_555
C20 C19C 1.391 1_555 1_555
C20 C21 1.389 1_555 1_555
C29 C30 1.481 1_555 1_555
C31 C32 1.393 1_555 1_555
Na1C N1C 2.513 1_555 1_555
Na1C C20C 2.388 1_555 1_555
Na1C C19C 2.585 1_555 1_555
Na1C C24C 2.492 1_555 1_555
V1C C19C 2.193 1_555 1_555
C5C C6C 1.391 1_555 1_555
C14C C15C 1.391 1_555 1_555
C19C C24C 1.390 1_555 1_555
C20C C21C 1.389 1_555 1_555
C22C C23C 1.391 1_555 1_555
C30B O2B 1.392 1_555 1_555
C32B C31B 1.393 1_555 1_555
C36C C35C 1.440 1_555 1_555
#END

data_CSD_CIF_LONYES
_audit_creation_date 2000-12-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD LONYES
_database_code_depnum_ccdc_archive 'CCDC 144780'
_chemical_formula_sum 'C32 H78 Li2 O3 Si6'
_chemical_formula_moiety
;
C12 H24 Li1 O3 1+,C20 H54 Li1 Si6 1-
;
_journal_coden_Cambridge 29
_journal_volume 626
_journal_year 2000
_journal_page_first 2040
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"T.Viefhaus"
"A.Walz"
"M.Niemeyer"
"W.Schwarz"
"J.Weidlein"
_chemical_name_systematic
;
tris(Tetrahydrofuran-O)-lithium bis(tris(trimethylsilyl)methyl)-lithium
;
_cell_volume   4572.938
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.007
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0559
_refine_ls_wR_factor_gt 0.0559
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 13.645(3)
_cell_length_b 17.168(4)
_cell_length_c 19.521(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.12
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.1967(6) 0.8715(5) 0.2297(4)
Li2 Li 0.6269(5) 0.8141(5) 0.2580(3)
O1 O 0.1259(3) 0.9197(2) 0.15718(16)
O2 O 0.1813(3) 0.9211(2) 0.31464(16)
O3 O 0.1608(3) 0.7660(2) 0.23756(18)
Si1 Si 0.49304(9) 0.90706(6) 0.15626(5)
Si2 Si 0.68349(10) 0.83947(10) 0.10024(6)
Si3 Si 0.51326(9) 0.73055(7) 0.13548(7)
Si4 Si 0.56382(10) 0.79652(8) 0.41504(6)
Si5 Si 0.75261(9) 0.71901(7) 0.36537(6)
Si6 Si 0.74334(10) 0.89635(7) 0.37878(6)
C1 C 0.5746(3) 0.8234(2) 0.15324(19)
C2 C 0.6756(3) 0.8060(2) 0.36329(18)
C3 C 0.1506(5) 0.9300(4) 0.0856(3)
H1 H 0.16790 0.87950 0.06420
H2 H 0.20630 0.96640 0.08030
C4 C 0.0596(6) 0.9629(4) 0.0544(3)
H3 H 0.07600 0.99910 0.01670
H4 H 0.01760 0.92070 0.03610
C5 C 0.0091(5) 1.0045(4) 0.1103(3)
H5 H 0.03510 1.05800 0.11590
H6 H -0.06250 1.00720 0.10220
C6 C 0.0320(5) 0.9558(5) 0.1703(3)
H7 H 0.03530 0.98810 0.21230
H8 H -0.01910 0.91550 0.17680
C7 C 0.2312(5) 0.9896(3) 0.3389(3)
H9 H 0.22250 1.03340 0.30640
H10 H 0.30220 0.97930 0.34430
C8 C 0.1864(6) 1.0081(5) 0.4053(4)
H11 H 0.22880 0.99030 0.44340
H12 H 0.17600 1.06500 0.40990
C9 C 0.0924(6) 0.9667(5) 0.4063(4)
H13 H 0.03980 0.99850 0.38530
H14 H 0.07310 0.95280 0.45360
C10 C 0.1129(5) 0.8966(4) 0.3652(3)
H15 H 0.14120 0.85490 0.39410
H16 H 0.05220 0.87690 0.34350
C11 C 0.1173(8) 0.7235(4) 0.1821(3)
H17 H 0.05480 0.74840 0.16860
H18 H 0.16170 0.72410 0.14200
C12 C 0.0998(8) 0.6456(4) 0.2028(6)
H19 H 0.11690 0.60880 0.16570
H20 H 0.03010 0.63810 0.21530
C13 C 0.1637(7) 0.6340(4) 0.2626(4)
H21 H 0.22760 0.61190 0.24860
H22 H 0.13260 0.59830 0.29600
C14 C 0.1767(6) 0.7125(4) 0.2927(3)
H23 H 0.12870 0.72140 0.32990
H24 H 0.24360 0.71850 0.31160
C15 C 0.3661(4) 0.8855(3) 0.1920(3)
H25 H 0.379(4) 0.867(3) 0.236(3)
H26 H 0.329(3) 0.848(3) 0.162(2)
H27 H 0.335(4) 0.933(3) 0.188(2)
C16 C 0.5382(4) 0.9881(3) 0.2131(3)
H28 H 0.60260 1.00570 0.19710
H29 H 0.54360 0.96910 0.26030
H30 H 0.49180 1.03170 0.21150
C17 C 0.4620(4) 0.9529(3) 0.0711(2)
H31 H 0.52070 0.97760 0.05190
H32 H 0.41080 0.99220 0.07750
H33 H 0.43840 0.91260 0.03950
C18 C 0.7310(4) 0.9424(4) 0.1011(3)
H34 H 0.75010 0.95660 0.14780
H35 H 0.67950 0.97790 0.08510
H36 H 0.78800 0.94640 0.07070
C19 C 0.7924(4) 0.7803(4) 0.1269(3)
H37 H 0.80880 0.79210 0.17470
H38 H 0.84830 0.79310 0.09750
H39 H 0.77710 0.72480 0.12250
C20 C 0.6645(4) 0.8195(5) 0.0058(2)
H40 H 0.64490 0.76500 -0.00060
H41 H 0.72570 0.82930 -0.01900
H42 H 0.61290 0.85380 -0.01190
C21 C 0.4370(4) 0.6940(3) 0.2086(3)
H43 H 0.47840 0.68760 0.24920
H44 H 0.40780 0.64370 0.19630
H45 H 0.38480 0.73160 0.21850
C22 C 0.4277(4) 0.7307(4) 0.0594(3)
H46 H 0.46440 0.74430 0.01790
H47 H 0.37550 0.76900 0.06680
H48 H 0.39870 0.67880 0.05390
C23 C 0.5975(5) 0.6472(3) 0.1174(3)
H49 H 0.64370 0.64120 0.15550
H50 H 0.63380 0.65740 0.07510
H51 H 0.55910 0.59930 0.11230
C24 C 0.5817(4) 0.8172(4) 0.5097(2)
H52 H 0.59650 0.87250 0.51610
H53 H 0.63620 0.78570 0.52710
H54 H 0.52160 0.80390 0.53460
C25 C 0.4620(4) 0.8635(4) 0.3873(3)
H55 H 0.43540 0.84550 0.34340
H56 H 0.48760 0.91650 0.38210
H57 H 0.41000 0.86320 0.42190
C26 C 0.5068(5) 0.6968(4) 0.4119(3)
H58 H 0.49410 0.68240 0.36410
H59 H 0.44490 0.69720 0.43740
H60 H 0.55160 0.65880 0.43260
C27 C 0.7740(4) 0.6762(3) 0.4535(2)
H61 H 0.71160 0.65780 0.47240
H62 H 0.80160 0.71620 0.48370
H63 H 0.81980 0.63240 0.45010
C28 C 0.7049(5) 0.6361(3) 0.3127(3)
H64 H 0.69830 0.65270 0.26490
H65 H 0.64070 0.62000 0.33030
H66 H 0.75060 0.59220 0.31550
C29 C 0.8801(4) 0.7333(3) 0.3290(3)
H67 H 0.87540 0.74710 0.28040
H68 H 0.91760 0.68490 0.33390
H69 H 0.91330 0.77530 0.35400
C30 C 0.8330(4) 0.8932(3) 0.4526(3)
H70 H 0.79810 0.87920 0.49480
H71 H 0.86350 0.94440 0.45820
H72 H 0.88370 0.85420 0.44320
C31 C 0.8183(4) 0.9274(3) 0.3021(3)
H73 H 0.77440 0.94540 0.26570
H74 H 0.85680 0.88310 0.28550
H75 H 0.86250 0.96980 0.31540
C32 C 0.6672(5) 0.9852(3) 0.3983(3)
H76 H 0.62950 0.99990 0.35760
H77 H 0.71040 1.02830 0.41140
H78 H 0.62220 0.97360 0.43610
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 O1 1.903 1_555 1_555
Li2 C1 2.172 1_555 1_555
O1 C3 1.448 1_555 1_555
O2 Li1 1.876 1_555 1_555
O3 Li1 1.883 1_555 1_555
Si1 C1 1.818 1_555 1_555
Si2 C1 1.831 1_555 1_555
Si3 C1 1.834 1_555 1_555
Si4 C2 1.837 1_555 1_555
Si5 C2 1.827 1_555 1_555
Si6 C2 1.831 1_555 1_555
C2 Li2 2.165 1_555 1_555
C3 H1 0.991 1_555 1_555
H2 C3 0.989 1_555 1_555
C4 C3 1.494 1_555 1_555
H3 C4 0.989 1_555 1_555
H4 C4 0.990 1_555 1_555
C5 C4 1.475 1_555 1_555
H5 C5 0.991 1_555 1_555
H6 C5 0.991 1_555 1_555
C6 O1 1.446 1_555 1_555
H7 C6 0.991 1_555 1_555
H8 C6 0.990 1_555 1_555
C7 O2 1.439 1_555 1_555
H9 C7 0.991 1_555 1_555
H10 C7 0.990 1_555 1_555
C8 C7 1.468 1_555 1_555
H11 C8 0.991 1_555 1_555
H12 C8 0.991 1_555 1_555
C9 C8 1.467 1_555 1_555
H13 C9 0.991 1_555 1_555
H14 C9 0.989 1_555 1_555
C10 O2 1.422 1_555 1_555
H15 C10 0.990 1_555 1_555
H16 C10 0.990 1_555 1_555
C11 O3 1.434 1_555 1_555
H17 C11 0.990 1_555 1_555
H18 C11 0.990 1_555 1_555
C12 C11 1.417 1_555 1_555
H19 C12 0.989 1_555 1_555
H20 C12 0.990 1_555 1_555
C13 C12 1.471 1_555 1_555
H21 C13 0.989 1_555 1_555
H22 C13 0.990 1_555 1_555
C14 O3 1.432 1_555 1_555
H23 C14 0.990 1_555 1_555
H24 C14 0.990 1_555 1_555
C15 Si1 1.904 1_555 1_555
H25 C15 0.933 1_555 1_555
H26 C15 1.007 1_555 1_555
H27 C15 0.923 1_555 1_555
C16 Si1 1.883 1_555 1_555
H28 C16 0.980 1_555 1_555
H29 C16 0.980 1_555 1_555
H30 C16 0.981 1_555 1_555
C17 Si1 1.887 1_555 1_555
H31 C17 0.981 1_555 1_555
H32 C17 0.979 1_555 1_555
H33 C17 0.981 1_555 1_555
C18 Si2 1.882 1_555 1_555
H34 C18 0.979 1_555 1_555
H35 C18 0.981 1_555 1_555
H36 C18 0.981 1_555 1_555
C19 Si2 1.874 1_555 1_555
H37 C19 0.981 1_555 1_555
H38 C19 0.980 1_555 1_555
H39 C19 0.979 1_555 1_555
C20 Si2 1.893 1_555 1_555
H40 C20 0.981 1_555 1_555
H41 C20 0.980 1_555 1_555
H42 C20 0.981 1_555 1_555
C21 Si3 1.875 1_555 1_555
H43 C21 0.979 1_555 1_555
H44 C21 0.981 1_555 1_555
H45 C21 0.980 1_555 1_555
C22 Si3 1.889 1_555 1_555
H46 C22 0.981 1_555 1_555
H47 C22 0.980 1_555 1_555
H48 C22 0.981 1_555 1_555
C23 Si3 1.869 1_555 1_555
H49 C23 0.980 1_555 1_555
H50 C23 0.979 1_555 1_555
H51 C23 0.980 1_555 1_555
C24 Si4 1.897 1_555 1_555
H52 C24 0.979 1_555 1_555
H53 C24 0.980 1_555 1_555
H54 C24 0.980 1_555 1_555
C25 Si4 1.883 1_555 1_555
H55 C25 0.981 1_555 1_555
H56 C25 0.980 1_555 1_555
H57 C25 0.980 1_555 1_555
C26 Si4 1.881 1_555 1_555
H58 C26 0.981 1_555 1_555
H59 C26 0.980 1_555 1_555
H60 C26 0.981 1_555 1_555
C27 Si5 1.893 1_555 1_555
H61 C27 0.980 1_555 1_555
H62 C27 0.980 1_555 1_555
H63 C27 0.980 1_555 1_555
C28 Si5 1.873 1_555 1_555
H64 C28 0.980 1_555 1_555
H65 C28 0.981 1_555 1_555
H66 C28 0.980 1_555 1_555
C29 Si5 1.895 1_555 1_555
H67 C29 0.980 1_555 1_555
H68 C29 0.981 1_555 1_555
H69 C29 0.981 1_555 1_555
C30 Si6 1.891 1_555 1_555
H70 C30 0.981 1_555 1_555
H71 C30 0.979 1_555 1_555
H72 C30 0.980 1_555 1_555
C31 Si6 1.890 1_555 1_555
H73 C31 0.979 1_555 1_555
H74 C31 0.979 1_555 1_555
H75 C31 0.980 1_555 1_555
C32 Si6 1.885 1_555 1_555
H76 C32 0.980 1_555 1_555
H77 C32 0.980 1_555 1_555
H78 C32 0.980 1_555 1_555
C5 C6 1.473 1_555 1_555
C9 C10 1.473 1_555 1_555
C13 C14 1.481 1_555 1_555
#END

data_CSD_CIF_MIVVAO
_audit_creation_date 2002-06-26
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MIVVAO
_database_code_depnum_ccdc_archive 'CCDC 184336'
_chemical_formula_sum 'C22 H34 Na2 O6'
_chemical_formula_moiety
;
C12 H24 Na1 O6 1+,C10 H10 Na1 1-
;
_journal_coden_Cambridge 1078
_journal_year 2002
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"T.Kaehler"
"F.Olbrich"
_chemical_name_systematic
;
(1,4,7,10,13,16-Hexaoxacyclooctadecane)-sodium 
bis(η⁵-cyclopentadienyl)-sodium
;
_cell_volume   1182.045
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.238
_exptl_special_details
;
contribution from Institut fur Anorganische und Angewandte Chemie der 
Universitat Hamburg, Martin-Luther-King-Platz 6, D-20146 Hamburg, Germany
;
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0486
_refine_ls_wR_factor_gt 0.0486
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 x,-y,z
4 1/2+x,1/2-y,z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 -x,y,-z
8 -1/2-x,-1/2+y,-z
_cell_length_a 12.417(3)
_cell_length_b 12.3388(19)
_cell_length_c 9.1041(12)
_cell_angle_alpha 90
_cell_angle_beta 122.066(12)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Na 1.77
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.50000 0.00000 0.00000
Na2 Na 0.00000 0.00000 -0.50000
C1 C 0.25937(13) 0.05660(13) -0.22390(19)
H1 H 0.24170 0.10190 -0.31860
C2 C 0.29003(14) 0.09162(13) -0.0596(2)
H2 H 0.29630 0.16480 -0.02350
C3 C 0.3097(2) 0.00000 0.0417(3)
H3 H 0.33260 0.00000 0.15920
O1 O 0.07565(15) 0.00000 -0.7243(2)
O2 O 0.06033(10) 0.19887(9) -0.59191(13)
C4 C 0.13092(17) 0.09635(17) -0.7421(2)
H4 H 0.13420 0.09240 -0.84820
H5 H 0.21870 0.10480 -0.64120
C5 C 0.05260(17) 0.18959(15) -0.7527(2)
H6 H 0.08420 0.25680 -0.77680
H7 H -0.03680 0.17840 -0.84770
C6 C -0.00546(16) 0.29000(12) -0.5862(2)
H8 H -0.09590 0.28650 -0.68120
H9 H 0.03190 0.35720 -0.60000
C1B C 0.25937(13) -0.05660(13) -0.22390(19)
C1D C 0.74063(13) -0.05660(13) 0.22390(19)
C1F C 0.74063(13) 0.05660(13) 0.22390(19)
C2B C 0.29003(14) -0.09162(13) -0.0596(2)
H1B H 0.24170 -0.10190 -0.31860
H2B H 0.29630 -0.16480 -0.02350
C2D C 0.70997(14) -0.09162(13) 0.0596(2)
H1D H 0.75830 -0.10190 0.31860
H2D H 0.70370 -0.16480 0.02350
C3D C 0.6903(2) 0.00000 -0.0417(3)
C2F C 0.70997(14) 0.09162(13) 0.0596(2)
H1F H 0.75830 0.10190 0.31860
H2F H 0.70370 0.16480 0.02350
H3D H 0.66740 0.00000 -0.15920
O1D O -0.07565(15) 0.00000 -0.2757(2)
C4D C -0.13092(17) -0.09635(17) -0.2579(2)
H4D H -0.13420 -0.09240 -0.15180
H5D H -0.21870 -0.10480 -0.35880
C5D C -0.05260(17) -0.18959(15) -0.2473(2)
O2D O -0.06033(10) -0.19887(9) -0.40809(13)
O2B O 0.06033(10) -0.19887(9) -0.59191(13)
C5B C 0.05260(17) -0.18959(15) -0.7527(2)
C4B C 0.13092(17) -0.09635(17) -0.7421(2)
H4B H 0.13420 -0.09240 -0.84820
H5B H 0.21870 -0.10480 -0.64120
H6B H 0.08420 -0.25680 -0.77680
H7B H -0.03680 -0.17840 -0.84770
C6B C -0.00546(16) -0.29000(12) -0.5862(2)
C6D C 0.00546(16) -0.29000(12) -0.4138(2)
H8D H 0.09590 -0.28650 -0.31880
H9D H -0.03190 -0.35720 -0.40000
H8B H -0.09590 -0.28650 -0.68120
H9B H 0.03190 -0.35720 -0.60000
O2F O -0.06033(10) 0.19887(9) -0.40809(13)
C5F C -0.05260(17) 0.18959(15) -0.2473(2)
C4F C -0.13092(17) 0.09635(17) -0.2579(2)
H4F H -0.13420 0.09240 -0.15180
H5F H -0.21870 0.10480 -0.35880
H6F H -0.08420 0.25680 -0.22320
H7F H 0.03680 0.17840 -0.15230
C6F C 0.00546(16) 0.29000(12) -0.4138(2)
H8F H 0.09590 0.28650 -0.31880
H9F H -0.03190 0.35720 -0.40000
H6D H -0.08420 -0.25680 -0.22320
H7D H 0.03680 -0.17840 -0.15230
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 C1 2.665 1_555 1_555
Na2 O1 2.663 1_555 1_555
C1 H1 0.950 1_555 1_555
C2 Na1 2.621 1_555 1_555
H2 C2 0.950 1_555 1_555
C3 Na1 2.585 1_555 1_555
H3 C3 0.950 1_555 1_555
O1 C4 1.424 1_555 1_555
O2 Na2 2.819 1_555 1_555
C4 H4 0.989 1_555 1_555
H5 C4 0.990 1_555 1_555
C5 O2 1.420 1_555 1_555
H6 C5 0.991 1_555 1_555
H7 C5 0.990 1_555 1_555
C6 O2 1.407 1_555 1_555
H8 C6 0.990 1_555 1_555
H9 C6 0.990 1_555 1_555
C1B Na1 2.665 1_555 1_555
C1D Na1 2.665 1_555 1_555
C1F Na1 2.665 1_555 1_555
C2B Na1 2.621 1_555 1_555
H1B C1B 0.950 1_555 1_555
H2B C2B 0.950 1_555 1_555
C2D Na1 2.621 1_555 1_555
H1D C1D 0.950 1_555 1_555
H2D C2D 0.950 1_555 1_555
C3D Na1 2.585 1_555 1_555
C2F Na1 2.621 1_555 1_555
H1F C1F 0.950 1_555 1_555
H2F C2F 0.950 1_555 1_555
H3D C3D 0.950 1_555 1_555
O1D Na2 2.663 1_555 1_555
C4D O1D 1.424 1_555 1_555
H4D C4D 0.989 1_555 1_555
H5D C4D 0.990 1_555 1_555
C5D C4D 1.476 1_555 1_555
O2D Na2 2.819 1_555 1_555
O2B Na2 2.819 1_555 1_555
C5B O2B 1.420 1_555 1_555
C4B O1 1.424 1_555 1_555
H4B C4B 0.989 1_555 1_555
H5B C4B 0.990 1_555 1_555
H6B C5B 0.991 1_555 1_555
H7B C5B 0.990 1_555 1_555
C6B O2B 1.407 1_555 1_555
C6D O2D 1.407 1_555 1_555
H8D C6D 0.990 1_555 1_555
H9D C6D 0.990 1_555 1_555
H8B C6B 0.990 1_555 1_555
H9B C6B 0.990 1_555 1_555
O2F Na2 2.819 1_555 1_555
C5F O2F 1.420 1_555 1_555
C4F O1D 1.424 1_555 1_555
H4F C4F 0.989 1_555 1_555
H5F C4F 0.990 1_555 1_555
H6F C5F 0.991 1_555 1_555
H7F C5F 0.990 1_555 1_555
C6F C6 1.502 1_555 1_555
H8F C6F 0.990 1_555 1_555
H9F C6F 0.990 1_555 1_555
H6D C5D 0.991 1_555 1_555
H7D C5D 0.990 1_555 1_555
C1 C1B 1.397 1_555 1_555
C1 C2 1.402 1_555 1_555
C2 C3 1.396 1_555 1_555
C3 C2B 1.396 1_555 1_555
C4 C5 1.476 1_555 1_555
C1B C2B 1.402 1_555 1_555
C1D C1F 1.397 1_555 1_555
C1D C2D 1.402 1_555 1_555
C1F C2F 1.402 1_555 1_555
C2D C3D 1.396 1_555 1_555
C3D C2F 1.396 1_555 1_555
C5D O2D 1.420 1_555 1_555
C5B C4B 1.476 1_555 1_555
C6B C6D 1.502 1_555 1_555
O2F C6F 1.407 1_555 1_555
C5F C4F 1.476 1_555 1_555
#END

data_CSD_CIF_MOQWOE
_audit_creation_date 2002-10-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MOQWOE
_chemical_formula_sum 'C48 H70 Li2 O4 Si2'
_chemical_formula_moiety
;
C16 H32 Li1 O4 1+,C32 H38 Li1 Si2 1-
;
_journal_coden_Cambridge 579
_journal_volume 21
_journal_year 2002
_journal_page_first 220
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.S.Hill"
"P.B.Hitchcock"
_chemical_name_systematic
;
tetrakis(Tetrahydrofuran)-lithium bis(diphenyl(trimethylsilyl)methyl)-lithium
;
_cell_volume   2365.838
_exptl_crystal_colour 'orange-yellow'
_exptl_crystal_density_diffrn 1.1
_exptl_special_details
;
pyrophoric; air- and moisture-sensitive

;
_exptl_crystal_preparation 'hexane'
_diffrn_ambient_temperature 173
_refine_special_details
;
The tetrahydrofuran ligands are disordered over two sites.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.085
_refine_ls_wR_factor_gt 0.085
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,-1/2+z
_cell_length_a 11.7682(12)
_cell_length_b 10.3345(10)
_cell_length_c 19.558(2)
_cell_angle_alpha 90
_cell_angle_beta 95.941(5)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.38
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.00000 0.00000 0.00000
Li2 Li 0.50000 0.5555(13) 0.25000
Si1 Si 0.2024(1) -0.1642(1) -0.0686(1)
O1 O 0.4671(3) 0.6442(4) 0.3323(2)
O2 O 0.6381(3) 0.4622(4) 0.2788(2)
C1 C 0.1751(4) -0.0188(4) -0.0192(2)
C2 C 0.1528(3) 0.1067(5) -0.0513(2)
C3 C 0.1322(4) 0.2194(5) -0.0129(2)
C4 C 0.1016(4) 0.3367(5) -0.0428(3)
C5 C 0.0889(4) 0.3516(5) -0.1131(3)
C6 C 0.1086(4) 0.2445(5) -0.1527(3)
C7 C 0.1398(4) 0.1270(5) -0.1236(2)
C8 C 0.2159(4) -0.0197(5) 0.0557(2)
C9 C 0.3111(4) 0.0528(6) 0.0829(3)
C10 C 0.3482(6) 0.0536(8) 0.1516(3)
C11 C 0.2931(6) -0.0196(8) 0.1967(3)
C12 C 0.2002(6) -0.0912(7) 0.1726(3)
C13 C 0.1627(4) -0.0930(5) 0.1030(5)
C14 C 0.3411(4) -0.1547(5) -0.1082(3)
C15 C 0.2159(5) -0.3093(5) -0.0117(3)
C16 C 0.0863(5) -0.2032(6) -0.1391(3)
C17 C 0.4812(15) 0.5681(13) 0.3959(7)
C18 C 0.4392(5) 0.6646(7) 0.4493(3)
C19 C 0.4571(5) 0.7972(7) 0.4203(3)
C20 C 0.4335(12) 0.7637(15) 0.3410(7)
C21 C 0.7374(12) 0.5342(17) 0.2825(12)
C22 C 0.8321(7) 0.4470(12) 0.2977(7)
C23 C 0.7694(14) 0.321(2) 0.3182(12)
C24 C 0.6497(10) 0.3365(12) 0.2958(6)
C25? C 0.4051(11) 0.6002(14) 0.3883(7)
C26? C 0.5053(12) 0.7812(13) 0.3537(7)
C27? C 0.7295(13) 0.427(2) 0.2456(6)
C28? C 0.8111(10) 0.4612(18) 0.3550(6)
C29? C 0.6957(10) 0.4560(13) 0.3591(5)
H1 H 0.13980 0.21360 0.03590
H2 H 0.08900 0.40880 -0.01440
H3 H 0.06750 0.43240 -0.13370
H4 H 0.10020 0.25240 -0.20140
H5 H 0.15320 0.05660 -0.15290
H6 H 0.35110 0.10300 0.05250
H7 H 0.41220 0.10490 0.16820
H8 H 0.31950 -0.02030 0.24430
H9 H 0.16080 -0.14030 0.20370
H10 H 0.09910 -0.14550 0.08710
H11 H 0.35190 -0.23420 -0.13410
H12 H 0.40440 -0.14490 -0.07180
H13 H 0.33950 -0.08020 -0.13920
H14 H 0.23040 -0.38590 -0.03910
H15 H 0.14490 -0.32150 0.00960
H16 H 0.27950 -0.29690 0.02410
H17 H 0.10680 -0.28160 -0.16320
H18 H 0.07740 -0.13090 -0.17170
H19 H 0.01430 -0.21750 -0.11920
H20 H 0.56210 0.54350 0.40810
H21 H 0.43360 0.48890 0.39190
H22 H 0.35750 0.65010 0.45480
H23 H 0.48420 0.65420 0.49460
H24 H 0.53590 0.82910 0.43260
H25 H 0.40170 0.86100 0.43500
H26 H 0.35100 0.77220 0.32560
H27 H 0.47610 0.82380 0.31360
H28 H 0.73710 0.60040 0.31910
H29 H 0.74380 0.57870 0.23830
H30 H 0.88600 0.47930 0.33610
H31 H 0.87380 0.43250 0.25690
H32 H 0.80030 0.24460 0.29590
H33 H 0.78080 0.30850 0.36870
H34 H 0.62670 0.28060 0.25560
H35 H 0.60250 0.31440 0.33320
H36? H 0.32230 0.61440 0.37590
H37? H 0.41760 0.50620 0.39500
H38? H 0.51070 0.62830 0.47290
H39? H 0.37890 0.66440 0.48100
H40? H 0.38350 0.84420 0.41340
H41? H 0.51030 0.84770 0.45260
H42? H 0.58960 0.78850 0.35940
H43? H 0.47360 0.84610 0.31970
H44? H 0.73490 0.48090 0.20440
H45? H 0.72330 0.33470 0.23130
H46? H 0.88360 0.37150 0.29610
H47? H 0.87420 0.52410 0.28400
H48? H 0.84090 0.54590 0.37230
H49? H 0.84940 0.39270 0.38430
H50? H 0.67040 0.53020 0.38580
H51? H 0.67460 0.37470 0.38140
C1B C -0.1751(4) 0.0188(4) 0.0192(2)
Si1B Si -0.2024(1) 0.1642(1) 0.0686(1)
C14B C -0.3411(4) 0.1547(5) 0.1082(3)
H11B H -0.35190 0.23420 0.13410
H12B H -0.40440 0.14490 0.07180
H13B H -0.33950 0.08020 0.13920
C15B C -0.2159(5) 0.3093(5) 0.0117(3)
H14B H -0.23040 0.38590 0.03910
H15B H -0.14490 0.32150 -0.00960
H16B H -0.27950 0.29690 -0.02410
C16B C -0.0863(5) 0.2032(6) 0.1391(3)
H17B H -0.10680 0.28160 0.16320
H18B H -0.07740 0.13090 0.17170
H19B H -0.01430 0.21750 0.11920
C2B C -0.1528(3) -0.1067(5) 0.0513(2)
C3B C -0.1322(4) -0.2194(5) 0.0129(2)
C4B C -0.1016(4) -0.3367(5) 0.0428(3)
C5B C -0.0889(4) -0.3516(5) 0.1131(3)
C6B C -0.1086(4) -0.2445(5) 0.1527(3)
C7B C -0.1398(4) -0.1270(5) 0.1236(2)
H5B H -0.15320 -0.05660 0.15290
H4B H -0.10020 -0.25240 0.20140
H3B H -0.06750 -0.43240 0.13370
H2B H -0.08900 -0.40880 0.01440
H1B H -0.13980 -0.21360 -0.03590
C8B C -0.2159(4) 0.0197(5) -0.0557(2)
C9B C -0.3111(4) -0.0528(6) -0.0829(3)
C10B C -0.3482(6) -0.0536(8) -0.1516(3)
C11B C -0.2931(6) 0.0196(8) -0.1967(3)
C12B C -0.2002(6) 0.0912(7) -0.1726(3)
C13B C -0.1627(4) 0.0930(5) -0.1030(5)
H10B H -0.09910 0.14550 -0.08710
H9B H -0.16080 0.14030 -0.20370
H8B H -0.31950 0.02030 -0.24430
H7B H -0.41220 -0.10490 -0.16820
H6B H -0.35110 -0.10300 -0.05250
O1A O 0.5329(3) 0.6442(4) 0.1677(2)
C17A C 0.5188(15) 0.5681(13) 0.1041(7)
C18A C 0.5608(5) 0.6646(7) 0.0507(3)
C19A C 0.5429(5) 0.7972(7) 0.0797(3)
C20A C 0.5665(12) 0.7637(15) 0.1590(7)
H26A H 0.64900 0.77220 0.17440
H27A H 0.52390 0.82380 0.18640
H24A H 0.46410 0.82910 0.06740
H25A H 0.59830 0.86100 0.06500
H22A H 0.64250 0.65010 0.04520
H23A H 0.51580 0.65420 0.00540
H20A H 0.43790 0.54350 0.09190
H21A H 0.56640 0.48890 0.10810
O2A O 0.3619(3) 0.4622(4) 0.2212(2)
C21A C 0.2626(12) 0.5342(17) 0.2175(12)
C22A C 0.1679(7) 0.4470(12) 0.2023(7)
C23A C 0.2306(14) 0.321(2) 0.1818(12)
C24A C 0.3503(10) 0.3365(12) 0.2042(6)
H34A H 0.37330 0.28060 0.24440
H35A H 0.39750 0.31440 0.16680
H32A H 0.19970 0.24460 0.20410
H33A H 0.21920 0.30850 0.13130
H30A H 0.11400 0.47930 0.16390
H31A H 0.12620 0.43250 0.24310
H28A H 0.26290 0.60040 0.18090
H29A H 0.25620 0.57870 0.26170
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 C1 2.141 1_555 1_555
Li2 O1 1.926 1_555 1_555
Si1 C1 1.833 1_555 1_555
O1 C17 1.466 1_555 1_555
O2 Li2 1.923 1_555 1_555
C1 C2 1.453 1_555 1_555
C2 Li1 2.414 1_555 1_555
C3 C2 1.420 1_555 1_555
C4 C3 1.378 1_555 1_555
C5 C4 1.376 1_555 1_555
C6 C5 1.384 1_555 1_555
C7 C2 1.422 1_555 1_555
C8 C1 1.494 1_555 1_555
C9 C8 1.406 1_555 1_555
C10 C9 1.369 1_555 1_555
C11 C10 1.374 1_555 1_555
C12 C11 1.363 1_555 1_555
C13 C8 1.393 1_555 1_555
C14 Si1 1.880 1_555 1_555
C15 Si1 1.864 1_555 1_555
C16 Si1 1.882 1_555 1_555
C17 C18 1.561 1_555 1_555
C18 C19 1.506 1_555 1_555
C19 C20 1.585 1_555 1_555
C20 O1 1.313 1_555 1_555
C21 O2 1.381 1_555 1_555
C22 C21 1.440 1_555 1_555
C23 C22 1.569 1_555 1_555
C24 O2 1.344 1_555 1_555
H1 C3 0.951 1_555 1_555
H2 C4 0.950 1_555 1_555
H3 C5 0.950 1_555 1_555
H4 C6 0.951 1_555 1_555
H5 C7 0.949 1_555 1_555
H6 C9 0.950 1_555 1_555
H7 C10 0.950 1_555 1_555
H8 C11 0.950 1_555 1_555
H9 C12 0.949 1_555 1_555
H10 C13 0.950 1_555 1_555
H11 C14 0.980 1_555 1_555
H12 C14 0.981 1_555 1_555
H13 C14 0.979 1_555 1_555
H14 C15 0.981 1_555 1_555
H15 C15 0.980 1_555 1_555
H16 C15 0.979 1_555 1_555
H17 C16 0.980 1_555 1_555
H18 C16 0.981 1_555 1_555
H19 C16 0.980 1_555 1_555
H20 C17 0.990 1_555 1_555
H21 C17 0.990 1_555 1_555
H22 C18 0.990 1_555 1_555
H23 C18 0.990 1_555 1_555
H24 C19 0.990 1_555 1_555
H25 C19 0.991 1_555 1_555
H26 C20 0.990 1_555 1_555
H27 C20 0.990 1_555 1_555
H28 C21 0.990 1_555 1_555
H29 C21 0.989 1_555 1_555
H30 C22 0.990 1_555 1_555
H31 C22 0.990 1_555 1_555
H32 C23 0.989 1_555 1_555
H33 C23 0.991 1_555 1_555
H34 C24 0.991 1_555 1_555
H35 C24 0.990 1_555 1_555
C1B Li1 2.141 1_555 1_555
Si1B C1B 1.833 1_555 1_555
C14B Si1B 1.880 1_555 1_555
H11B C14B 0.980 1_555 1_555
H12B C14B 0.981 1_555 1_555
H13B C14B 0.979 1_555 1_555
C15B Si1B 1.864 1_555 1_555
H14B C15B 0.981 1_555 1_555
H15B C15B 0.980 1_555 1_555
H16B C15B 0.979 1_555 1_555
C16B Si1B 1.882 1_555 1_555
H17B C16B 0.980 1_555 1_555
H18B C16B 0.981 1_555 1_555
H19B C16B 0.980 1_555 1_555
C2B Li1 2.414 1_555 1_555
C3B C2B 1.420 1_555 1_555
C4B C3B 1.378 1_555 1_555
C5B C4B 1.376 1_555 1_555
C6B C5B 1.384 1_555 1_555
C7B C2B 1.422 1_555 1_555
H5B C7B 0.949 1_555 1_555
H4B C6B 0.951 1_555 1_555
H3B C5B 0.950 1_555 1_555
H2B C4B 0.950 1_555 1_555
H1B C3B 0.951 1_555 1_555
C8B C1B 1.494 1_555 1_555
C9B C8B 1.406 1_555 1_555
C10B C9B 1.369 1_555 1_555
C11B C10B 1.374 1_555 1_555
C12B C11B 1.363 1_555 1_555
C13B C8B 1.393 1_555 1_555
H10B C13B 0.950 1_555 1_555
H9B C12B 0.949 1_555 1_555
H8B C11B 0.950 1_555 1_555
H7B C10B 0.950 1_555 1_555
H6B C9B 0.950 1_555 1_555
O1A Li2 1.926 1_555 1_555
C17A O1A 1.466 1_555 1_555
C18A C17A 1.561 1_555 1_555
C19A C18A 1.506 1_555 1_555
C20A O1A 1.313 1_555 1_555
H26A C20A 0.990 1_555 1_555
H27A C20A 0.990 1_555 1_555
H24A C19A 0.990 1_555 1_555
H25A C19A 0.991 1_555 1_555
H22A C18A 0.990 1_555 1_555
H23A C18A 0.990 1_555 1_555
H20A C17A 0.990 1_555 1_555
H21A C17A 0.990 1_555 1_555
O2A Li2 1.923 1_555 1_555
C21A O2A 1.381 1_555 1_555
C22A C21A 1.440 1_555 1_555
C23A C22A 1.569 1_555 1_555
C24A O2A 1.344 1_555 1_555
H34A C24A 0.991 1_555 1_555
H35A C24A 0.990 1_555 1_555
H32A C23A 0.989 1_555 1_555
H33A C23A 0.991 1_555 1_555
H30A C22A 0.990 1_555 1_555
H31A C22A 0.990 1_555 1_555
H28A C21A 0.990 1_555 1_555
H29A C21A 0.989 1_555 1_555
C6 C7 1.375 1_555 1_555
C12 C13 1.387 1_555 1_555
C23 C24 1.440 1_555 1_555
C1B C2B 1.453 1_555 1_555
C6B C7B 1.375 1_555 1_555
C12B C13B 1.387 1_555 1_555
C19A C20A 1.585 1_555 1_555
C23A C24A 1.440 1_555 1_555
#END

data_CSD_CIF_MOQWUK
_audit_creation_date 2002-10-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MOQWUK
_chemical_formula_sum 'C58 H74 Li2 O4 Si2'
_chemical_formula_moiety
;
C16 H32 Li1 O4 1+,C42 H42 Li1 Si2 1-
;
_journal_coden_Cambridge 579
_journal_volume 21
_journal_year 2002
_journal_page_first 220
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.S.Hill"
"P.B.Hitchcock"
_chemical_name_systematic
;
tetrakis(Tetrahydrofuran)-lithium 
bis(diphenyl(dimethyl(phenyl)silyl)methyl)-lithium
;
_cell_volume   5473.616
_exptl_crystal_colour 'orange-yellow'
_exptl_crystal_density_diffrn 1.1
_exptl_special_details
;
air- and moisture-sensitive

;
_exptl_crystal_description 'blocks'
_exptl_crystal_preparation 'hexane/toluene'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.066
_refine_ls_wR_factor_gt 0.066
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.5808(7)
_cell_length_b 13.4857(7)
_cell_length_c 24.7299(11)
_cell_angle_alpha 90
_cell_angle_beta 98.167(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.28
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.25000 0.25000 0.50000
Li2 Li 0.50000 0.3019(7) 0.25000
Si1 Si 0.2655(1) 0.4778(1) 0.5483(1)
O1 O 0.4137(2) 0.3825(2) 0.2691(1)
O2 O 0.4561(2) 0.2177(2) 0.1907(1)
C1 C 0.2333(2) 0.3525(2) 0.5627(1)
C2 C 0.1491(2) 0.3186(2) 0.5469(1)
C3 C 0.1253(2) 0.2193(2) 0.5546(1)
C4 C 0.0479(2) 0.1835(3) 0.5354(1)
C5 C -0.0097(2) 0.2447(3) 0.5066(1)
C6 C 0.0108(2) 0.3418(3) 0.4986(1)
C7 C 0.0872(2) 0.3789(3) 0.5181(1)
C8 C 0.2845(2) 0.2966(2) 0.6068(1)
C9 C 0.3645(2) 0.2687(2) 0.6022(1)
C10 C 0.4131(2) 0.2210(3) 0.6443(2)
C11 C 0.3846(2) 0.1990(3) 0.6924(2)
C12 C 0.3053(2) 0.2239(3) 0.6980(1)
C13 C 0.2567(2) 0.2714(2) 0.6562(1)
C14 C 0.3766(2) 0.5000(3) 0.5717(2)
C15 C 0.2463(3) 0.5143(3) 0.4740(1)
C16 C 0.2125(2) 0.5729(2) 0.5872(1)
C17 C 0.2168(2) 0.6749(3) 0.5786(1)
C18 C 0.1817(2) 0.7430(3) 0.6097(2)
C19 C 0.1406(2) 0.7114(3) 0.6509(2)
C20 C 0.1343(2) 0.6121(3) 0.6602(1)
C21 C 0.1693(2) 0.5436(2) 0.6288(1)
C22 C 0.3624(3) 0.4459(6) 0.2317(2)
C23 C 0.3219(5) 0.5138(5) 0.2656(3)
C24 C 0.3668(7) 0.5052(6) 0.3205(3)
C25 C 0.4163(3) 0.4231(4) 0.3219(2)
C26 C 0.3778(3) 0.1748(7) 0.1889(3)
C27 C 0.3768(4) 0.0800(5) 0.1634(3)
C28 C 0.4479(3) 0.0767(5) 0.1361(3)
C29 C 0.4996(3) 0.1594(4) 0.1568(2)
H1 H 0.16390 0.17530 0.57390
H2 H 0.03460 0.11650 0.54200
H3 H -0.06230 0.22020 0.49270
H4 H -0.02860 0.38460 0.47920
H5 H 0.09860 0.44670 0.51200
H6 H 0.38580 0.28280 0.56940
H7 H 0.46720 0.20310 0.63980
H8 H 0.41870 0.16720 0.72140
H9 H 0.28430 0.20820 0.73070
H10 H 0.20230 0.28770 0.66080
H11 H 0.39040 0.56830 0.56300
H12 H 0.40890 0.45370 0.55310
H13 H 0.38830 0.48970 0.61120
H14 H 0.26540 0.58230 0.46990
H15 H 0.18780 0.51040 0.46080
H16 H 0.27580 0.46910 0.45270
H17 H 0.24490 0.69840 0.55020
H18 H 0.18600 0.81190 0.60270
H19 H 0.11680 0.75810 0.67260
H20 H 0.10560 0.58980 0.68860
H21 H 0.16360 0.47490 0.63590
H22 H 0.32160 0.40600 0.20790
H23 H 0.39550 0.48340 0.20840
H24 H 0.32400 0.58270 0.25210
H25 H 0.26420 0.49470 0.26530
H26 H 0.40020 0.56540 0.32970
H27 H 0.32840 0.49810 0.34750
H28 H 0.39810 0.37280 0.34670
H29 H 0.47300 0.44190 0.33640
H30 H 0.33640 0.21830 0.16810
H31 H 0.36440 0.16760 0.22650
H32 H 0.32660 0.07190 0.13680
H33 H 0.37880 0.02660 0.19100
H34 H 0.43200 0.08280 0.09610
H35 H 0.47710 0.01310 0.14380
H36 H 0.55070 0.13450 0.17800
H37 H 0.51370 0.19980 0.12610
C1F C 0.2667(2) 0.1475(2) 0.4373(1)
Si1F Si 0.2345(1) 0.0222(1) 0.4517(1)
C14F C 0.1234(2) 0.0000(3) 0.4283(2)
H11F H 0.10960 -0.06830 0.43700
H12F H 0.09110 0.04630 0.44690
H13F H 0.11170 0.01030 0.38880
C15F C 0.2537(3) -0.0143(3) 0.5260(1)
H14F H 0.23460 -0.08230 0.53010
H15F H 0.31220 -0.01040 0.53920
H16F H 0.22420 0.03090 0.54730
C16F C 0.2875(2) -0.0729(2) 0.4128(1)
C17F C 0.2832(2) -0.1749(3) 0.4214(1)
C18F C 0.3183(2) -0.2430(3) 0.3903(2)
C19F C 0.3594(2) -0.2114(3) 0.3491(2)
C20F C 0.3657(2) -0.1121(3) 0.3398(1)
C21F C 0.3307(2) -0.0436(2) 0.3712(1)
H21F H 0.33640 0.02510 0.36410
H20F H 0.39440 -0.08980 0.31140
H19F H 0.38320 -0.25810 0.32740
H18F H 0.31400 -0.31190 0.39730
H17F H 0.25510 -0.19840 0.44980
C2F C 0.3509(2) 0.1814(2) 0.4531(1)
C3F C 0.3747(2) 0.2807(2) 0.4454(1)
C4F C 0.4521(2) 0.3165(3) 0.4646(1)
C5F C 0.5097(2) 0.2553(3) 0.4934(1)
C6F C 0.4892(2) 0.1582(3) 0.5014(1)
C7F C 0.4128(2) 0.1211(3) 0.4819(1)
H5F H 0.40140 0.05330 0.48800
H4F H 0.52860 0.11540 0.52080
H3F H 0.56230 0.27980 0.50730
H2F H 0.46540 0.38350 0.45800
H1F H 0.33610 0.32470 0.42610
C8F C 0.2155(2) 0.2034(2) 0.3932(1)
C9F C 0.1355(2) 0.2313(2) 0.3978(1)
C10F C 0.0869(2) 0.2790(3) 0.3557(2)
C11F C 0.1154(2) 0.3010(3) 0.3076(2)
C12F C 0.1947(2) 0.2761(3) 0.3020(1)
C13F C 0.2433(2) 0.2286(2) 0.3438(1)
H10F H 0.29770 0.21230 0.33920
H9F H 0.21570 0.29180 0.26930
H8F H 0.08130 0.33280 0.27860
H7F H 0.03280 0.29690 0.36020
H6F H 0.11420 0.21720 0.43060
O1A O 0.5863(2) 0.3825(2) 0.2309(1)
C22A C 0.6376(3) 0.4459(6) 0.2683(2)
C23A C 0.6781(5) 0.5138(5) 0.2344(3)
C24A C 0.6332(7) 0.5052(6) 0.1795(3)
C25A C 0.5837(3) 0.4231(4) 0.1781(2)
H28A H 0.60190 0.37280 0.15330
H29A H 0.52700 0.44190 0.16360
H26A H 0.59980 0.56540 0.17030
H27A H 0.67160 0.49810 0.15250
H24A H 0.67600 0.58270 0.24790
H25A H 0.73580 0.49470 0.23470
H22A H 0.67840 0.40600 0.29210
H23A H 0.60450 0.48340 0.29160
O2A O 0.5439(2) 0.2177(2) 0.3093(1)
C26A C 0.6222(3) 0.1748(7) 0.3111(3)
C27A C 0.6232(4) 0.0800(5) 0.3366(3)
C28A C 0.5521(3) 0.0767(5) 0.3639(3)
C29A C 0.5004(3) 0.1594(4) 0.3432(2)
H36A H 0.44930 0.13450 0.32200
H37A H 0.48630 0.19980 0.37390
H34A H 0.56800 0.08280 0.40390
H35A H 0.52290 0.01310 0.35620
H32A H 0.67340 0.07190 0.36320
H33A H 0.62120 0.02660 0.30900
H30A H 0.66360 0.21830 0.33190
H31A H 0.63560 0.16760 0.27350
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 C1 2.125 1_555 1_555
Li2 O1 1.909 1_555 1_555
Si1 C1 1.822 1_555 1_555
O1 C22 1.444 1_555 1_555
O2 Li2 1.915 1_555 1_555
C1 C2 1.468 1_555 1_555
C2 Li1 2.356 1_555 1_555
C3 C2 1.417 1_555 1_555
C4 C3 1.390 1_555 1_555
C5 C4 1.381 1_555 1_555
C6 C5 1.374 1_555 1_555
C7 C2 1.419 1_555 1_555
C8 C1 1.488 1_555 1_555
C9 C8 1.399 1_555 1_555
C10 C9 1.382 1_555 1_555
C11 C10 1.373 1_555 1_555
C12 C11 1.383 1_555 1_555
C13 C8 1.407 1_555 1_555
C14 Si1 1.875 1_555 1_555
C15 Si1 1.885 1_555 1_555
C16 Si1 1.893 1_555 1_555
C17 C16 1.395 1_555 1_555
C18 C17 1.379 1_555 1_555
C19 C18 1.372 1_555 1_555
C20 C19 1.365 1_555 1_555
C21 C16 1.392 1_555 1_555
C22 C23 1.467 1_555 1_555
C23 C24 1.457 1_555 1_555
C24 C25 1.376 1_555 1_555
C25 O1 1.411 1_555 1_555
C26 O2 1.416 1_555 1_555
C27 C26 1.425 1_555 1_555
C28 C27 1.440 1_555 1_555
C29 O2 1.419 1_555 1_555
H1 C3 0.950 1_555 1_555
H2 C4 0.950 1_555 1_555
H3 C5 0.950 1_555 1_555
H4 C6 0.949 1_555 1_555
H5 C7 0.950 1_555 1_555
H6 C9 0.949 1_555 1_555
H7 C10 0.951 1_555 1_555
H8 C11 0.950 1_555 1_555
H9 C12 0.949 1_555 1_555
H10 C13 0.951 1_555 1_555
H11 C14 0.980 1_555 1_555
H12 C14 0.979 1_555 1_555
H13 C14 0.978 1_555 1_555
H14 C15 0.980 1_555 1_555
H15 C15 0.980 1_555 1_555
H16 C15 0.981 1_555 1_555
H17 C17 0.951 1_555 1_555
H18 C18 0.950 1_555 1_555
H19 C19 0.949 1_555 1_555
H20 C20 0.951 1_555 1_555
H21 C21 0.950 1_555 1_555
H22 C22 0.990 1_555 1_555
H23 C22 0.989 1_555 1_555
H24 C23 0.990 1_555 1_555
H25 C23 0.990 1_555 1_555
H26 C24 0.991 1_555 1_555
H27 C24 0.991 1_555 1_555
H28 C25 0.990 1_555 1_555
H29 C25 0.990 1_555 1_555
H30 C26 0.990 1_555 1_555
H31 C26 0.991 1_555 1_555
H32 C27 0.991 1_555 1_555
H33 C27 0.990 1_555 1_555
H34 C28 0.990 1_555 1_555
H35 C28 0.990 1_555 1_555
H36 C29 0.990 1_555 1_555
H37 C29 0.989 1_555 1_555
C1F Li1 2.125 1_555 1_555
Si1F C1F 1.822 1_555 1_555
C14F Si1F 1.875 1_555 1_555
H11F C14F 0.980 1_555 1_555
H12F C14F 0.979 1_555 1_555
H13F C14F 0.978 1_555 1_555
C15F Si1F 1.885 1_555 1_555
H14F C15F 0.980 1_555 1_555
H15F C15F 0.980 1_555 1_555
H16F C15F 0.981 1_555 1_555
C16F Si1F 1.893 1_555 1_555
C17F C16F 1.395 1_555 1_555
C18F C17F 1.379 1_555 1_555
C19F C18F 1.372 1_555 1_555
C20F C19F 1.365 1_555 1_555
C21F C16F 1.392 1_555 1_555
H21F C21F 0.950 1_555 1_555
H20F C20F 0.951 1_555 1_555
H19F C19F 0.949 1_555 1_555
H18F C18F 0.950 1_555 1_555
H17F C17F 0.951 1_555 1_555
C2F Li1 2.356 1_555 1_555
C3F C2F 1.417 1_555 1_555
C4F C3F 1.390 1_555 1_555
C5F C4F 1.381 1_555 1_555
C6F C5F 1.374 1_555 1_555
C7F C2F 1.419 1_555 1_555
H5F C7F 0.950 1_555 1_555
H4F C6F 0.949 1_555 1_555
H3F C5F 0.950 1_555 1_555
H2F C4F 0.950 1_555 1_555
H1F C3F 0.950 1_555 1_555
C8F C1F 1.488 1_555 1_555
C9F C8F 1.399 1_555 1_555
C10F C9F 1.382 1_555 1_555
C11F C10F 1.373 1_555 1_555
C12F C11F 1.383 1_555 1_555
C13F C8F 1.407 1_555 1_555
H10F C13F 0.951 1_555 1_555
H9F C12F 0.949 1_555 1_555
H8F C11F 0.950 1_555 1_555
H7F C10F 0.951 1_555 1_555
H6F C9F 0.949 1_555 1_555
O1A Li2 1.909 1_555 1_555
C22A O1A 1.444 1_555 1_555
C23A C22A 1.467 1_555 1_555
C24A C23A 1.457 1_555 1_555
C25A O1A 1.411 1_555 1_555
H28A C25A 0.990 1_555 1_555
H29A C25A 0.990 1_555 1_555
H26A C24A 0.991 1_555 1_555
H27A C24A 0.991 1_555 1_555
H24A C23A 0.990 1_555 1_555
H25A C23A 0.990 1_555 1_555
H22A C22A 0.990 1_555 1_555
H23A C22A 0.989 1_555 1_555
O2A Li2 1.915 1_555 1_555
C26A O2A 1.416 1_555 1_555
C27A C26A 1.425 1_555 1_555
C28A C27A 1.440 1_555 1_555
C29A O2A 1.419 1_555 1_555
H36A C29A 0.990 1_555 1_555
H37A C29A 0.989 1_555 1_555
H34A C28A 0.990 1_555 1_555
H35A C28A 0.990 1_555 1_555
H32A C27A 0.991 1_555 1_555
H33A C27A 0.990 1_555 1_555
H30A C26A 0.990 1_555 1_555
H31A C26A 0.991 1_555 1_555
C6 C7 1.383 1_555 1_555
C12 C13 1.375 1_555 1_555
C20 C21 1.386 1_555 1_555
C28 C29 1.455 1_555 1_555
C1F C2F 1.468 1_555 1_555
C20F C21F 1.386 1_555 1_555
C6F C7F 1.383 1_555 1_555
C12F C13F 1.375 1_555 1_555
C24A C25A 1.376 1_555 1_555
C28A C29A 1.455 1_555 1_555
#END

data_CSD_CIF_MUJCIF
_audit_creation_date 2015-06-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MUJCIF
_database_code_depnum_ccdc_archive 'CCDC 1028726'
_chemical_formula_sum 'C52 H106 B4 K2 O18'
_chemical_formula_moiety
;
C32 H66 B4 K1 O10 1-,C20 H40 K1 O8 1+
;
_journal_coden_Cambridge 1220
_journal_volume 21
_journal_year 2015
_journal_page_first 7082
_journal_name_full 'Chem.-Eur.J. '
loop_
_publ_author_name
"S.Pietsch"
"E.C.Neeve"
"D.C.Apperley"
"R.Bertermann"
"Fanyang Mo"
"Di Qiu"
"Man Sing Cheung"
"Li Dang"
"Jianbo Wang"
"U.Radius"
"C.Kleeberg"
"Zhenyang Lin"
"T.B.Marder"
_chemical_name_systematic
;
(18-Crown-6)-bis(tetrahydrofuran)-potassium 
bis(2-t-butoxy-4,4,4',4',5,5,5',5'-octamethyl-2,2'-bi-1,3,2-dioxaborolane)-pot
assium
;
_cell_volume   1612.056
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.179
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 120
_refine_special_details
;
C10,C11,C12,C7,C8,C9,O3 and C10',C11',C12',C7',C8',C9',O3' disordered over 
two sites with occupancies 0.656:0.344.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.058
_refine_ls_wR_factor_gt 0.058
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.8484(2)
_cell_length_b 13.0033(3)
_cell_length_c 14.0924(3)
_cell_angle_alpha 74.7327(8)
_cell_angle_beta 78.2436(8)
_cell_angle_gamma 68.8727(7)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
K 2.03
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.7654(3) -0.0203(2) 0.36055(18)
C2 C 0.8376(3) -0.0971(2) 0.28537(19)
C3 C 0.7928(4) -0.0726(3) 0.4668(2)
H1 H 0.89850 -0.10120 0.47090
H2 H 0.75260 -0.13490 0.49110
H3 H 0.74500 -0.01560 0.50750
C4 C 0.5998(3) 0.0347(2) 0.3577(2)
H4 H 0.56200 0.09310 0.39720
H5 H 0.55150 -0.02260 0.38500
H6 H 0.58000 0.06880 0.28900
C5 C 0.9878(3) -0.1803(3) 0.3113(3)
H7 H 1.04110 -0.21380 0.25420
H8 H 0.97430 -0.23990 0.36790
H9 H 1.04400 -0.14040 0.32830
C6 C 0.7464(4) -0.1603(3) 0.2672(2)
H10 H 0.65510 -0.10640 0.24290
H11 H 0.72320 -0.20990 0.32930
H12 H 0.80160 -0.20560 0.21770
O1 O 1.1125(3) 0.0821(3) 0.1143(2)
C7 C 1.2200(7) 0.1368(5) 0.0994(4)
C8 C 1.1467(3) 0.2182(4) 0.1730(3)
C9 C 1.3702(4) 0.0503(4) 0.1211(3)
H13 H 1.36140 0.00430 0.18800
H14 H 1.44010 0.08980 0.11670
H15 H 1.40510 0.00160 0.07270
C10 C 1.2342(6) 0.1995(4) -0.0083(3)
H16 H 1.26400 0.14580 -0.05210
H17 H 1.30800 0.23670 -0.01840
H18 H 1.13950 0.25610 -0.02340
C11 C 1.1860(4) 0.1559(4) 0.2796(3)
H19 H 1.29060 0.13990 0.28170
H20 H 1.16410 0.08490 0.29730
H21 H 1.12800 0.20350 0.32680
C12 C 1.1856(9) 0.3257(6) 0.1469(5)
H22 H 1.29160 0.30690 0.14550
H23 H 1.13370 0.37140 0.19660
H24 H 1.15660 0.36830 0.08150
C13 C 0.7485(4) 0.2929(2) 0.0346(2)
C14 C 0.6766(5) 0.2737(3) -0.0414(3)
H25 H 0.74360 0.26880 -0.10310
H26 H 0.58590 0.33660 -0.05420
H27 H 0.65380 0.20330 -0.01620
C15 C 0.6466(4) 0.2977(3) 0.1319(2)
H28 H 0.62060 0.22840 0.15440
H29 H 0.55730 0.36280 0.12160
H30 H 0.69630 0.30510 0.18200
C16 C 0.7781(6) 0.4061(3) -0.0018(3)
H31 H 0.82220 0.41870 0.04870
H32 H 0.68550 0.46720 -0.01370
H33 H 0.84540 0.40450 -0.06350
B1 B 0.8767(3) 0.0737(2) 0.2225(2)
B2 B 0.9578(3) 0.1622(3) 0.1353(2)
O2 O 0.82938(17) 0.06915(14) 0.32254(12)
O3 O 0.86443(19) -0.01788(14) 0.19534(12)
O4 O 0.98643(19) 0.25046(14) 0.16895(12)
O5 O 0.8847(2) 0.20496(15) 0.04312(12)
K1 K 1.00000 0.00000 0.00000
C17 C 0.8284(3) 0.3068(2) 0.39398(19)
H34 H 0.89980 0.32440 0.42210
H35 H 0.88130 0.26850 0.33860
C18 C 0.7712(3) 0.4806(2) 0.27841(19)
H36 H 0.82780 0.43880 0.22580
H37 H 0.83720 0.50890 0.30130
C19 C 0.6441(3) 0.5770(2) 0.23883(18)
H38 H 0.67980 0.62970 0.18360
H39 H 0.58060 0.54890 0.21340
C20 C 0.4456(3) 0.7319(2) 0.2848(2)
H40 H 0.37330 0.71120 0.26060
H41 H 0.48290 0.78400 0.23000
C21 C 0.3746(3) 0.7877(2) 0.3704(2)
H42 H 0.44940 0.80110 0.39870
H43 H 0.30110 0.86160 0.34760
C22 C 0.2405(3) 0.7684(2) 0.5282(2)
H44 H 0.16520 0.84220 0.50790
H45 H 0.31660 0.78160 0.55530
C23 C 0.3901(3) 0.3643(3) 0.3493(2)
H46 H 0.36500 0.30370 0.33390
H47 H 0.49320 0.35730 0.32200
C24 C 0.2891(4) 0.4775(3) 0.3079(2)
H48 H 0.25680 0.47780 0.24580
H49 H 0.33610 0.53630 0.29520
C25 C 0.1622(4) 0.4947(3) 0.3901(3)
H50 H 0.13310 0.57130 0.40340
H51 H 0.07650 0.48510 0.37140
C26 C 0.2145(3) 0.4093(3) 0.4775(2)
H52 H 0.19500 0.44450 0.53530
H53 H 0.16440 0.35200 0.49360
O6 O 0.71610(17) 0.40840(14) 0.35867(12)
O7 O 0.56328(18) 0.63355(14) 0.31648(12)
O8 O 0.30495(17) 0.71834(13) 0.44441(12)
O9 O 0.3684(2) 0.35858(18) 0.45328(14)
K2 K 0.50000 0.50000 0.50000
O10? O 1.1020(6) 0.1010(7) 0.0818(5)
C27? C 1.1964(16) 0.1364(9) 0.1217(9)
C28? C 1.1216(7) 0.2651(6) 0.1164(5)
C29? C 1.2267(9) 0.0646(8) 0.2227(6)
H54? H 1.13460 0.07460 0.26730
H55? H 1.29420 0.08710 0.24880
H56? H 1.27090 -0.01480 0.21790
C30? C 1.3354(8) 0.1131(7) 0.0472(7)
H57? H 1.38420 0.03150 0.05500
H58? H 1.40190 0.14770 0.05940
H59? H 1.30900 0.14500 -0.02030
C31? C 1.168(2) 0.3086(14) 0.1892(9)
H60? H 1.11320 0.38890 0.18470
H61? H 1.27340 0.29810 0.17380
H62? H 1.14860 0.26700 0.25650
C32? C 1.1138(9) 0.3395(6) 0.0171(5)
H63? H 1.07420 0.31090 -0.02510
H64? H 1.21230 0.34120 -0.01240
H65? H 1.04980 0.41590 0.02290
C1A C 1.2346(3) 0.0203(2) -0.36055(18)
C2A C 1.1624(3) 0.0971(2) -0.28537(19)
C3A C 1.2072(4) 0.0726(3) -0.4668(2)
H1A H 1.10150 0.10120 -0.47090
H2A H 1.24740 0.13490 -0.49110
H3A H 1.25500 0.01560 -0.50750
C4A C 1.4002(3) -0.0347(2) -0.3577(2)
H4A H 1.43800 -0.09310 -0.39720
H5A H 1.44850 0.02260 -0.38500
H6A H 1.42000 -0.06880 -0.28900
C5A C 1.0122(3) 0.1803(3) -0.3113(3)
H7A H 0.95890 0.21380 -0.25420
H8A H 1.02570 0.23990 -0.36790
H9A H 0.95600 0.14040 -0.32830
C6A C 1.2536(4) 0.1603(3) -0.2672(2)
H10A H 1.34490 0.10640 -0.24290
H11A H 1.27680 0.20990 -0.32930
H12A H 1.19840 0.20560 -0.21770
O1A O 0.8875(3) -0.0821(3) -0.1143(2)
C7A C 0.7800(7) -0.1368(5) -0.0994(4)
C8A C 0.8533(3) -0.2182(4) -0.1730(3)
C9A C 0.6298(4) -0.0503(4) -0.1211(3)
H13A H 0.63860 -0.00430 -0.18800
H14A H 0.55990 -0.08980 -0.11670
H15A H 0.59490 -0.00160 -0.07270
C10A C 0.7658(6) -0.1995(4) 0.0083(3)
H16A H 0.73600 -0.14580 0.05210
H17A H 0.69200 -0.23670 0.01840
H18A H 0.86050 -0.25610 0.02340
C11A C 0.8140(4) -0.1559(4) -0.2796(3)
H19A H 0.70940 -0.13990 -0.28170
H20A H 0.83590 -0.08490 -0.29730
H21A H 0.87200 -0.20350 -0.32680
C12A C 0.8144(9) -0.3257(6) -0.1469(5)
H22A H 0.70840 -0.30690 -0.14550
H23A H 0.86630 -0.37140 -0.19660
H24A H 0.84340 -0.36830 -0.08150
C13A C 1.2515(4) -0.2929(2) -0.0346(2)
C14A C 1.3234(5) -0.2737(3) 0.0414(3)
H25A H 1.25640 -0.26880 0.10310
H26A H 1.41410 -0.33660 0.05420
H27A H 1.34620 -0.20330 0.01620
C15A C 1.3534(4) -0.2977(3) -0.1319(2)
H28A H 1.37940 -0.22840 -0.15440
H29A H 1.44270 -0.36280 -0.12160
H30A H 1.30370 -0.30510 -0.18200
C16A C 1.2219(6) -0.4061(3) 0.0018(3)
H31A H 1.17780 -0.41870 -0.04870
H32A H 1.31450 -0.46720 0.01370
H33A H 1.15460 -0.40450 0.06350
B1A B 1.1233(3) -0.0737(2) -0.2225(2)
B2A B 1.0422(3) -0.1622(3) -0.1353(2)
O2A O 1.17062(17) -0.06915(14) -0.32254(12)
O3A O 1.13557(19) 0.01788(14) -0.19534(12)
O4A O 1.01357(19) -0.25046(14) -0.16895(12)
O5A O 1.1153(2) -0.20496(15) -0.04312(12)
C17A C 0.1716(3) 0.6932(2) 0.60602(19)
H34A H 0.10020 0.67560 0.57790
H35A H 0.11870 0.73150 0.66140
C18A C 0.2288(3) 0.5194(2) 0.72159(19)
H36A H 0.17220 0.56120 0.77420
H37A H 0.16280 0.49110 0.69870
C19A C 0.3559(3) 0.4230(2) 0.76117(18)
H38A H 0.32020 0.37030 0.81640
H39A H 0.41940 0.45110 0.78660
C20A C 0.5544(3) 0.2681(2) 0.7152(2)
H40A H 0.62670 0.28880 0.73940
H41A H 0.51710 0.21600 0.77000
C21A C 0.6254(3) 0.2123(2) 0.6296(2)
H42A H 0.55060 0.19890 0.60130
H43A H 0.69890 0.13840 0.65240
C22A C 0.7595(3) 0.2316(2) 0.4718(2)
H44A H 0.83480 0.15780 0.49210
H45A H 0.68340 0.21840 0.44470
O6A O 0.28390(17) 0.59160(14) 0.64133(12)
O7A O 0.43672(18) 0.36645(14) 0.68352(12)
O8A O 0.69505(17) 0.28166(13) 0.55559(12)
C23A C 0.6099(3) 0.6357(3) 0.6507(2)
H46A H 0.63500 0.69630 0.66610
H47A H 0.50680 0.64270 0.67800
C24A C 0.7109(4) 0.5225(3) 0.6921(2)
H48A H 0.74320 0.52220 0.75420
H49A H 0.66390 0.46370 0.70480
C25A C 0.8378(4) 0.5053(3) 0.6099(3)
H50A H 0.86690 0.42870 0.59660
H51A H 0.92350 0.51490 0.62860
C26A C 0.7855(3) 0.5907(3) 0.5225(2)
H52A H 0.80500 0.55550 0.46470
H53A H 0.83560 0.64800 0.50640
O9A O 0.6316(2) 0.64142(18) 0.54672(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
C1 C2 1.537 1_555 1_555
C2 C5 1.533 1_555 1_555
C3 C1 1.508 1_555 1_555
H1 C3 0.979 1_555 1_555
H2 C3 0.980 1_555 1_555
H3 C3 0.981 1_555 1_555
C4 C1 1.531 1_555 1_555
H4 C4 0.980 1_555 1_555
H5 C4 0.979 1_555 1_555
H6 C4 0.980 1_555 1_555
C5 H7 0.980 1_555 1_555
H8 C5 0.980 1_555 1_555
H9 C5 0.980 1_555 1_555
C6 C2 1.511 1_555 1_555
H10 C6 0.981 1_555 1_555
H11 C6 0.981 1_555 1_555
H12 C6 0.980 1_555 1_555
O1 C7 1.430 1_555 1_555
C7 C8 1.562 1_555 1_555
C8 C11 1.560 1_555 1_555
C9 C7 1.533 1_555 1_555
H13 C9 0.980 1_555 1_555
H14 C9 0.981 1_555 1_555
H15 C9 0.979 1_555 1_555
C10 C7 1.527 1_555 1_555
H16 C10 0.980 1_555 1_555
H17 C10 0.979 1_555 1_555
H18 C10 0.980 1_555 1_555
C11 H19 0.980 1_555 1_555
H20 C11 0.981 1_555 1_555
H21 C11 0.979 1_555 1_555
C12 C8 1.515 1_555 1_555
H22 C12 0.980 1_555 1_555
H23 C12 0.979 1_555 1_555
H24 C12 0.981 1_555 1_555
C13 C14 1.513 1_555 1_555
C14 H25 0.980 1_555 1_555
H26 C14 0.980 1_555 1_555
H27 C14 0.979 1_555 1_555
C15 C13 1.527 1_555 1_555
H28 C15 0.980 1_555 1_555
H29 C15 0.981 1_555 1_555
H30 C15 0.979 1_555 1_555
C16 C13 1.538 1_555 1_555
H31 C16 0.980 1_555 1_555
H32 C16 0.980 1_555 1_555
H33 C16 0.980 1_555 1_555
B1 B2 1.729 1_555 1_555
B2 O1 1.526 1_555 1_555
O2 C1 1.449 1_555 1_555
O3 C2 1.453 1_555 1_555
O4 C8 1.489 1_555 1_555
O5 C13 1.417 1_555 1_555
K1 O1 2.729 1_555 1_555
C17 H34 0.991 1_555 1_555
H35 C17 0.990 1_555 1_555
C18 H36 0.991 1_555 1_555
H37 C18 0.991 1_555 1_555
C19 C18 1.495 1_555 1_555
H38 C19 0.990 1_555 1_555
H39 C19 0.989 1_555 1_555
C20 H40 0.991 1_555 1_555
H41 C20 0.989 1_555 1_555
C21 C20 1.491 1_555 1_555
H42 C21 0.990 1_555 1_555
H43 C21 0.991 1_555 1_555
C22 H44 0.991 1_555 1_555
H45 C22 0.990 1_555 1_555
C23 H46 0.991 1_555 1_555
H47 C23 0.990 1_555 1_555
C24 C23 1.492 1_555 1_555
H48 C24 0.989 1_555 1_555
H49 C24 0.990 1_555 1_555
C25 C24 1.516 1_555 1_555
H50 C25 0.990 1_555 1_555
H51 C25 0.991 1_555 1_555
C26 C25 1.463 1_555 1_555
H52 C26 0.989 1_555 1_555
H53 C26 0.990 1_555 1_555
O6 C17 1.429 1_555 1_555
O7 C19 1.421 1_555 1_555
O8 C21 1.425 1_555 1_555
O9 C23 1.423 1_555 1_555
K2 O6 2.759 1_555 1_555
C1A C2A 1.537 1_555 1_555
C2A C5A 1.533 1_555 1_555
C3A C1A 1.508 1_555 1_555
H1A C3A 0.979 1_555 1_555
H2A C3A 0.980 1_555 1_555
H3A C3A 0.981 1_555 1_555
C4A C1A 1.531 1_555 1_555
H4A C4A 0.980 1_555 1_555
H5A C4A 0.979 1_555 1_555
H6A C4A 0.980 1_555 1_555
C5A H7A 0.980 1_555 1_555
H8A C5A 0.980 1_555 1_555
H9A C5A 0.980 1_555 1_555
C6A C2A 1.511 1_555 1_555
H10A C6A 0.981 1_555 1_555
H11A C6A 0.981 1_555 1_555
H12A C6A 0.980 1_555 1_555
O1A K1 2.729 1_555 1_555
C7A O1A 1.430 1_555 1_555
C8A C7A 1.562 1_555 1_555
C9A C7A 1.533 1_555 1_555
H13A C9A 0.980 1_555 1_555
H14A C9A 0.981 1_555 1_555
H15A C9A 0.979 1_555 1_555
C10A C7A 1.527 1_555 1_555
H16A C10A 0.980 1_555 1_555
H17A C10A 0.979 1_555 1_555
H18A C10A 0.980 1_555 1_555
C11A C8A 1.560 1_555 1_555
H19A C11A 0.980 1_555 1_555
H20A C11A 0.981 1_555 1_555
H21A C11A 0.979 1_555 1_555
C12A C8A 1.515 1_555 1_555
H22A C12A 0.980 1_555 1_555
H23A C12A 0.979 1_555 1_555
H24A C12A 0.981 1_555 1_555
C13A C14A 1.513 1_555 1_555
C14A H25A 0.980 1_555 1_555
H26A C14A 0.980 1_555 1_555
H27A C14A 0.979 1_555 1_555
C15A C13A 1.527 1_555 1_555
H28A C15A 0.980 1_555 1_555
H29A C15A 0.981 1_555 1_555
H30A C15A 0.979 1_555 1_555
C16A C13A 1.538 1_555 1_555
H31A C16A 0.980 1_555 1_555
H32A C16A 0.980 1_555 1_555
H33A C16A 0.980 1_555 1_555
B1A B2A 1.729 1_555 1_555
B2A O1A 1.526 1_555 1_555
O2A C1A 1.449 1_555 1_555
O3A K1 2.793 1_555 1_555
O4A C8A 1.489 1_555 1_555
O5A K1 2.674 1_555 1_555
C17A C22 1.493 1_555 1_555
H34A C17A 0.991 1_555 1_555
H35A C17A 0.990 1_555 1_555
C18A H36A 0.991 1_555 1_555
H37A C18A 0.991 1_555 1_555
C19A C18A 1.495 1_555 1_555
H38A C19A 0.990 1_555 1_555
H39A C19A 0.989 1_555 1_555
C20A H40A 0.991 1_555 1_555
H41A C20A 0.989 1_555 1_555
C21A C20A 1.491 1_555 1_555
H42A C21A 0.990 1_555 1_555
H43A C21A 0.991 1_555 1_555
C22A C17 1.493 1_555 1_555
H44A C22A 0.991 1_555 1_555
H45A C22A 0.990 1_555 1_555
O6A K2 2.759 1_555 1_555
O7A K2 2.802 1_555 1_555
O8A K2 2.806 1_555 1_555
C23A H46A 0.991 1_555 1_555
H47A C23A 0.990 1_555 1_555
C24A C23A 1.492 1_555 1_555
H48A C24A 0.989 1_555 1_555
H49A C24A 0.990 1_555 1_555
C25A C24A 1.516 1_555 1_555
H50A C25A 0.990 1_555 1_555
H51A C25A 0.991 1_555 1_555
C26A C25A 1.463 1_555 1_555
H52A C26A 0.989 1_555 1_555
H53A C26A 0.990 1_555 1_555
O9A K2 2.863 1_555 1_555
B1 O2 1.384 1_555 1_555
B1 O3 1.393 1_555 1_555
B2 O4 1.482 1_555 1_555
B2 O5 1.492 1_555 1_555
O3 K1 2.793 1_555 1_555
O5 K1 2.674 1_555 1_555
C18 O6 1.419 1_555 1_555
C20 O7 1.421 1_555 1_555
C22 O8 1.422 1_555 1_555
C26 O9 1.427 1_555 1_555
O7 K2 2.802 1_555 1_555
O8 K2 2.806 1_555 1_555
O9 K2 2.863 1_555 1_555
C2A O3A 1.453 1_555 1_555
C13A O5A 1.417 1_555 1_555
B1A O2A 1.384 1_555 1_555
B1A O3A 1.393 1_555 1_555
B2A O4A 1.482 1_555 1_555
B2A O5A 1.492 1_555 1_555
C17A O6A 1.429 1_555 1_555
C18A O6A 1.419 1_555 1_555
C19A O7A 1.421 1_555 1_555
C20A O7A 1.421 1_555 1_555
C21A O8A 1.425 1_555 1_555
C22A O8A 1.422 1_555 1_555
C23A O9A 1.423 1_555 1_555
C26A O9A 1.427 1_555 1_555
#END

data_CSD_CIF_NAKCUX
_audit_creation_date 1997-01-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NAKCUX
_database_code_depnum_ccdc_archive 'CCDC 1216260'
_database_code_depnum_ccdc_journal 182/202
_chemical_formula_sum 'C114 H132 Li8 N12 O36 Ti4'
_chemical_formula_moiety
;
2(C48 H45 Li3 N3 O15 Ti2 1-),C18 H42 Li2 N6 O6 2+
;
_journal_coden_Cambridge 182
_journal_year 1996
_journal_page_first 2309
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"M.Albrecht"
"S.Kotila"
_chemical_name_systematic
;
bis(tris(μ₄-bis(2,3-Dihydroxyphenyl)methane)-tris(dimethylformamide)-di-tit
anium-tri-lithium) 
bis(μ₂-dimethylformamide)-tetrakis(dimethylformamide)-di-lithium
;
_cell_volume   2957.017
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.4
_diffrn_ambient_temperature 173
_refine_special_details
;
Three dimethylformamide were refined over two positions with occupancies 
0.52:0.48 and 0.557;0.443.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0371
_refine_ls_wR_factor_gt 0.0371
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.524(2)
_cell_length_b 12.562(1)
_cell_length_c 22.425(2)
_cell_angle_alpha 75.97(1)
_cell_angle_beta 73.91(1)
_cell_angle_gamma 61.63(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.35
N 0.68
O 0.68
Ti 1.47
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.73950(4) 0.80807(4) 0.32879(2)
Ti2 Ti 0.83758(4) 0.79211(4) 0.07639(2)
C1 C 0.5674(2) 0.6243(2) 0.28719(12)
C2 C 0.6037(2) 0.6958(2) 0.30800(11)
O1 O 0.70593(15) 0.71478(15) 0.28071(8)
C3 C 0.5372(2) 0.7525(2) 0.36217(11)
O2 O 0.5872(2) 0.8123(2) 0.37888(8)
C4 C 0.4299(2) 0.7435(3) 0.39522(12)
H1 H 0.3846(2) 0.7823(3) 0.43171(12)
C5 C 0.3904(2) 0.6759(3) 0.37335(14)
H2 H 0.3159(2) 0.6703(3) 0.39466(14)
C6 C 0.4582(2) 0.6167(3) 0.32088(13)
H3 H 0.4299(2) 0.5700(3) 0.30748(13)
C7 C 0.6467(2) 0.5497(2) 0.23388(12)
H4 H 0.7343(2) 0.5278(2) 0.23274(12)
H5 H 0.6380(2) 0.4728(2) 0.24290(12)
C8 C 0.6171(2) 0.6115(2) 0.16976(12)
C9 C 0.6735(2) 0.6835(2) 0.13206(11)
O3 O 0.7524(2) 0.7104(2) 0.14948(8)
C10 C 0.6513(2) 0.7350(2) 0.07092(11)
O4 O 0.7158(2) 0.7981(2) 0.03854(8)
C11 C 0.5665(3) 0.7202(3) 0.04886(13)
H6 H 0.5485(3) 0.7578(3) 0.00838(13)
C12 C 0.5079(3) 0.6494(3) 0.08658(14)
H7 H 0.4506(3) 0.6381(3) 0.07161(14)
C13 C 0.5336(2) 0.5960(2) 0.14579(14)
H8 H 0.4937(2) 0.5476(2) 0.17089(14)
C14 C 1.1235(2) 0.6279(2) 0.26449(12)
C15 C 1.0002(2) 0.6712(2) 0.29493(11)
O5 O 0.90269(15) 0.7563(2) 0.26816(8)
C16 C 0.9671(2) 0.6299(2) 0.35839(12)
O6 O 0.8454(2) 0.6829(2) 0.38258(8)
C17 C 1.0569(3) 0.5425(3) 0.39170(14)
H9 H 1.0350(3) 0.5149(3) 0.43458(14)
C18 C 1.1804(3) 0.4957(3) 0.36080(15)
H10 H 1.2428(3) 0.4341(3) 0.38257(15)
C19 C 1.2123(2) 0.5382(3) 0.29918(14)
H11 H 1.2969(2) 0.5059(3) 0.27948(14)
C20 C 1.1619(2) 0.6784(2) 0.19800(12)
H12 H 1.2448(2) 0.6740(2) 0.19342(12)
H13 H 1.1034(2) 0.7656(2) 0.19056(12)
C21 C 1.1661(2) 0.6126(2) 0.14821(11)
C22 C 1.0648(2) 0.6515(2) 0.12077(11)
O7 O 0.95267(14) 0.74583(15) 0.13681(8)
C23 C 1.0725(2) 0.5949(2) 0.07168(11)
O8 O 0.9708(2) 0.6495(2) 0.04540(8)
C24 C 1.1794(2) 0.4930(2) 0.05268(12)
H14 H 1.1838(2) 0.4524(2) 0.02079(12)
C25 C 1.2797(2) 0.4519(2) 0.08145(13)
H15 H 1.3532(2) 0.3819(2) 0.06927(13)
C26 C 1.2743(2) 0.5111(2) 0.12746(12)
H16 H 1.3451(2) 0.4827(2) 0.14542(12)
C27 C 0.5953(2) 1.1639(2) 0.23460(12)
C28 C 0.6521(2) 1.0546(2) 0.27135(11)
O9 O 0.6826(2) 0.94239(14) 0.25810(8)
C29 C 0.6792(2) 1.0520(2) 0.32903(11)
O10 O 0.7281(2) 0.9400(2) 0.36156(8)
C30 C 0.6529(3) 1.1593(3) 0.34917(13)
H17 H 0.6734(3) 1.1577(3) 0.38723(13)
C31 C 0.5960(3) 1.2692(2) 0.31253(13)
H18 H 0.5763(3) 1.3437(2) 0.32594(13)
C32 C 0.5678(3) 1.2712(2) 0.25656(13)
H19 H 0.5287(3) 1.3476(2) 0.23238(13)
C33 C 0.5573(2) 1.1690(2) 0.17510(12)
H20 H 0.4847(2) 1.2483(2) 0.16888(12)
H21 H 0.5298(2) 1.1043(2) 0.18170(12)
C34 C 0.6533(2) 1.1546(2) 0.11470(11)
C35 C 0.7304(2) 1.0413(2) 0.09445(11)
O11 O 0.73604(15) 0.93295(15) 0.12776(8)
C36 C 0.8091(2) 1.0305(2) 0.03569(11)
O12 O 0.8727(2) 0.9159(2) 0.02011(8)
C37 C 0.8172(2) 1.1332(2) -0.00222(12)
H22 H 0.8732(2) 1.1258(2) -0.04122(12)
C38 C 0.7418(3) 1.2464(3) 0.01821(13)
H23 H 0.7458(3) 1.3173(3) -0.00728(13)
C39 C 0.6606(2) 1.2575(2) 0.07541(13)
H24 H 0.6091(2) 1.3361(2) 0.08818(13)
Li1 Li 0.8528(4) 0.6487(4) 0.2139(2)
O13 O 0.9487(2) 0.4825(2) 0.23861(10)
C40 C 1.0567(12) 0.4089(24) 0.2243(12)
H25 H 1.1018(12) 0.4220(24) 0.1838(12)
N1 N 1.1130(11) 0.3114(18) 0.2633(9)
C41 C 1.0503(16) 0.2932(18) 0.3272(9)
H26 H 1.1022(29) 0.2806(55) 0.3563(9)
H27 H 1.0351(50) 0.2213(37) 0.3330(13)
H28 H 0.9714(30) 0.3653(29) 0.3354(12)
C42 C 1.2427(11) 0.2301(16) 0.2447(12)
H29 H 1.2546(17) 0.1453(16) 0.2553(38)
H30 H 1.2924(14) 0.2429(57) 0.2667(33)
H31 H 1.2686(24) 0.2474(56) 0.1994(14)
Li2 Li 0.8744(4) 0.8794(4) 0.1898(2)
O14 O 0.9294(2) 1.0003(2) 0.18081(9)
C43 C 0.9314(2) 1.0878(2) 0.14151(13)
H32 H 0.9385(2) 1.0821(2) 0.09898(13)
N2 N 0.9243(2) 1.1884(2) 0.15403(11)
C44 C 0.9057(3) 1.2063(3) 0.21801(15)
H33 H 0.8396(16) 1.2880(9) 0.2250(3)
H34 H 0.9823(7) 1.1985(22) 0.2260(4)
H35 H 0.8826(22) 1.1447(14) 0.24645(15)
C45 C 0.9276(4) 1.2877(3) 0.1055(2)
H36 H 0.9972(15) 1.3029(16) 0.1059(8)
H37 H 0.8502(11) 1.3615(7) 0.1131(7)
H38 H 0.9378(25) 1.2656(10) 0.0645(2)
Li3 Li 0.6381(4) 0.8770(4) 0.2012(2)
O15 O 0.4724(2) 0.9350(2) 0.19463(9)
C46 C 0.4043(21) 0.9242(13) 0.1673(10)
H39 H 0.4049(21) 0.8461(13) 0.1761(10)
N3 N 0.3329(10) 1.0021(7) 0.1289(6)
C47 C 0.2679(20) 0.9687(18) 0.0977(10)
H40 H 0.2954(43) 0.9813(53) 0.0523(10)
H41 H 0.1788(20) 1.0195(39) 0.1085(23)
H42 H 0.2857(47) 0.8826(23) 0.1112(23)
C48 C 0.3071(10) 1.1298(6) 0.1192(4)
H43 H 0.2298(29) 1.1748(11) 0.1469(19)
H44 H 0.2992(52) 1.1634(15) 0.0755(8)
H45 H 0.3749(26) 1.1374(8) 0.1285(26)
Li4 Li 0.8919(5) 1.0125(5) 0.4878(2)
O16 O 0.8302(3) 0.8992(3) 0.51439(12)
C49 C 0.7758(3) 0.8468(4) 0.50430(14)
H46 H 0.8114(3) 0.8030(4) 0.46922(14)
N4 N 0.6719(2) 0.8480(2) 0.53911(12)
C50 C 0.6125(4) 0.7850(4) 0.5240(2)
H47 H 0.5311(12) 0.8445(5) 0.5147(14)
H48 H 0.6029(26) 0.7253(20) 0.5597(6)
H49 H 0.6637(14) 0.7429(23) 0.4874(9)
C51 C 0.6105(4) 0.9140(5) 0.5924(3)
H50 H 0.6206(34) 0.8561(5) 0.6310(3)
H51 H 0.5224(9) 0.9621(31) 0.5911(11)
H52 H 0.6468(27) 0.9685(29) 0.5914(11)
O17 O 1.0559(2) 0.9769(2) 0.43789(9)
C52 C 1.1229(3) 0.9594(2) 0.38569(13)
H53 H 1.1983(3) 0.9656(2) 0.37836(13)
N5 N 1.0978(2) 0.9331(2) 0.33968(11)
C53 C 0.9852(3) 0.9199(4) 0.3475(2)
H54 H 0.9944(9) 0.8412(11) 0.3723(10)
H55 H 0.9698(13) 0.9237(24) 0.3064(2)
H56 H 0.9154(5) 0.9861(14) 0.3692(11)
C54 C 1.1874(3) 0.9049(4) 0.28111(15)
H57 H 1.1479(8) 0.9574(17) 0.2458(2)
H58 H 1.2170(19) 0.8192(7) 0.2766(6)
H59 H 1.2574(12) 0.9194(24) 0.2817(6)
O18 O 0.7914(2) 1.1785(2) 0.46117(11)
C55 C 0.8155(4) 1.2575(4) 0.4702(2)
H60 H 0.8867(4) 1.2318(4) 0.4874(2)
N6 N 0.7470(9) 1.3756(4) 0.4572(7)
C56 C 0.6374(8) 1.4172(6) 0.4312(5)
H61 H 0.6622(8) 1.3980(63) 0.3881(13)
H62 H 0.5892(38) 1.5056(13) 0.4312(34)
H63 H 0.5870(35) 1.3759(53) 0.4566(21)
C57 C 0.7720(8) 1.4662(6) 0.4719(4)
H64 H 0.7066(31) 1.5083(39) 0.5056(20)
H65 H 0.7746(58) 1.5256(33) 0.4347(9)
H66 H 0.8518(28) 1.4264(9) 0.4855(28)
C58? C 1.0578(12) 0.4091(29) 0.2357(12)
H67? H 1.1141(12) 0.4183(29) 0.1988(12)
N7? N 1.1039(13) 0.3178(21) 0.2798(10)
C59? C 1.0226(25) 0.2956(27) 0.3364(11)
H68? H 1.0241(67) 0.3318(72) 0.3701(15)
H69? H 1.0507(49) 0.2075(27) 0.3486(25)
H70? H 0.9382(27) 0.3326(70) 0.3287(15)
C60? C 1.2368(13) 0.2454(13) 0.2743(11)
H71? H 1.2571(14) 0.1589(14) 0.2773(34)
H72? H 1.2640(17) 0.2573(53) 0.3081(23)
H73? H 1.2787(13) 0.2711(45) 0.2338(18)
C61? C 0.4223(28) 0.9011(17) 0.1669(13)
H74? H 0.4247(28) 0.8222(17) 0.1778(13)
N8? N 0.3668(13) 0.9784(11) 0.1226(8)
C62? C 0.2927(25) 0.9546(28) 0.0925(14)
H75? H 0.3463(27) 0.9056(68) 0.0586(29)
H76? H 0.2310(54) 1.0321(28) 0.0754(36)
H77? H 0.2506(66) 0.9099(73) 0.1233(17)
C63? C 0.4032(13) 1.0740(11) 0.0890(5)
H78? H 0.3367(30) 1.1384(34) 0.0681(29)
H79? H 0.4784(40) 1.0398(18) 0.0577(24)
H80? H 0.4190(68) 1.1084(48) 0.1186(7)
C64? C 0.7403(10) 1.2909(7) 0.4451(5)
H81? H 0.6731(10) 1.3230(7) 0.4239(5)
N9? N 0.7748(23) 1.3671(7) 0.4559(18)
C65? C 0.8789(10) 1.3238(11) 0.4866(6)
H82? H 0.8906(10) 1.3934(11) 0.4905(6)
H83? H 0.9538(10) 1.2678(11) 0.4616(6)
H84? H 0.8625(10) 1.2810(11) 0.5283(6)
C66? C 0.7039(16) 1.4981(7) 0.443(1)
H85? H 0.7440(16) 1.5395(7) 0.454(1)
H86? H 0.6201(16) 1.5226(7) 0.4679(10)
H87? H 0.6999(16) 1.5208(7) 0.3984(10)
Li4A Li 1.1081(5) 0.9875(5) 0.5122(2)
O16A O 1.1698(3) 1.1008(3) 0.48561(12)
C49A C 1.2242(3) 1.1532(4) 0.49570(14)
H46A H 1.1886(3) 1.1970(4) 0.53078(14)
N4A N 1.3281(2) 1.1520(2) 0.46089(12)
C50A C 1.3875(4) 1.2150(4) 0.4760(2)
H47A H 1.4689(12) 1.1555(5) 0.4853(14)
H48A H 1.3971(26) 1.2747(20) 0.4403(6)
H49A H 1.3363(14) 1.2571(23) 0.5126(9)
C51A C 1.3895(4) 1.0860(5) 0.4076(3)
H50A H 1.3794(34) 1.1439(5) 0.3690(3)
H51A H 1.4776(9) 1.0379(31) 0.4089(11)
H52A H 1.3532(27) 1.0315(29) 0.4086(11)
O17A O 0.9441(2) 1.0231(2) 0.56211(9)
O18A O 1.2086(2) 0.8215(2) 0.53883(11)
C55A C 1.1845(4) 0.7425(4) 0.5298(2)
H60A H 1.1133(4) 0.7682(4) 0.5126(2)
N6A N 1.2530(9) 0.6244(4) 0.5428(7)
C56A C 1.3626(8) 0.5828(6) 0.5688(5)
H61A H 1.3378(8) 0.6020(63) 0.6119(13)
H62A H 1.4108(38) 0.4944(13) 0.5688(34)
H63A H 1.4130(35) 0.6241(53) 0.5434(21)
C57A C 1.2280(8) 0.5338(6) 0.5281(4)
H64A H 1.2934(31) 0.4917(39) 0.4944(20)
H65A H 1.2254(58) 0.4744(33) 0.5653(9)
H66A H 1.1482(28) 0.5736(9) 0.5145(28)
C52A C 0.8771(3) 1.0406(2) 0.61431(13)
H53A H 0.8017(3) 1.0344(2) 0.62164(13)
N5A N 0.9022(2) 1.0669(2) 0.66032(11)
C53A C 1.0148(3) 1.0801(4) 0.6525(2)
H54A H 1.0056(9) 1.1588(11) 0.6277(10)
H55A H 1.0302(13) 1.0763(24) 0.6936(2)
H56A H 1.0846(5) 1.0139(14) 0.6308(11)
C54A C 0.8126(3) 1.0951(4) 0.71889(15)
H57A H 0.8521(8) 1.0426(17) 0.7542(2)
H58A H 0.7830(19) 1.1808(7) 0.7234(6)
H59A H 0.7426(12) 1.0806(24) 0.7183(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ti1 O1 2.011 1_555 1_555
Ti2 O3 2.033 1_555 1_555
C1 C2 1.393 1_555 1_555
C2 O1 1.362 1_555 1_555
O1 Li1 1.985 1_555 1_555
C3 C2 1.404 1_555 1_555
O2 Ti1 1.910 1_555 1_555
C4 C3 1.386 1_555 1_555
H1 C4 0.950 1_555 1_555
C5 C4 1.394 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.402 1_555 1_555
H3 C6 0.950 1_555 1_555
C7 C1 1.515 1_555 1_555
H4 C7 0.990 1_555 1_555
H5 C7 0.989 1_555 1_555
C8 C7 1.513 1_555 1_555
C9 C8 1.392 1_555 1_555
O3 C9 1.356 1_555 1_555
C10 C9 1.409 1_555 1_555
O4 Ti2 1.905 1_555 1_555
C11 C10 1.389 1_555 1_555
H6 C11 0.950 1_555 1_555
C12 C11 1.399 1_555 1_555
H7 C12 0.949 1_555 1_555
C13 C8 1.406 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 C15 1.394 1_555 1_555
C15 O5 1.360 1_555 1_555
O5 Ti1 2.018 1_555 1_555
C16 C15 1.409 1_555 1_555
O6 Ti1 1.916 1_555 1_555
C17 C16 1.387 1_555 1_555
H9 C17 0.950 1_555 1_555
C18 C17 1.399 1_555 1_555
H10 C18 0.949 1_555 1_555
C19 C14 1.405 1_555 1_555
H11 C19 0.949 1_555 1_555
C20 C14 1.514 1_555 1_555
H12 C20 0.990 1_555 1_555
H13 C20 0.990 1_555 1_555
C21 C20 1.519 1_555 1_555
C22 C21 1.387 1_555 1_555
O7 Ti2 2.039 1_555 1_555
C23 C22 1.408 1_555 1_555
O8 Ti2 1.896 1_555 1_555
C24 C23 1.390 1_555 1_555
H14 C24 0.950 1_555 1_555
C25 C24 1.390 1_555 1_555
H15 C25 0.950 1_555 1_555
C26 C21 1.405 1_555 1_555
H16 C26 0.950 1_555 1_555
C27 C28 1.385 1_555 1_555
C28 O9 1.360 1_555 1_555
O9 Ti1 2.014 1_555 1_555
C29 C28 1.415 1_555 1_555
O10 Ti1 1.901 1_555 1_555
C30 C29 1.386 1_555 1_555
H17 C30 0.950 1_555 1_555
C31 C30 1.389 1_555 1_555
H18 C31 0.950 1_555 1_555
C32 C27 1.402 1_555 1_555
H19 C32 0.950 1_555 1_555
C33 C27 1.514 1_555 1_555
H20 C33 0.990 1_555 1_555
H21 C33 0.990 1_555 1_555
C34 C33 1.524 1_555 1_555
C35 C34 1.389 1_555 1_555
O11 Ti2 2.028 1_555 1_555
C36 C35 1.402 1_555 1_555
O12 Ti2 1.896 1_555 1_555
C37 C36 1.394 1_555 1_555
H22 C37 0.950 1_555 1_555
C38 C37 1.387 1_555 1_555
H23 C38 0.950 1_555 1_555
C39 C34 1.404 1_555 1_555
H24 C39 0.950 1_555 1_555
Li1 O3 1.951 1_555 1_555
O13 Li1 1.880 1_555 1_555
C40 O13 1.226 1_555 1_555
H25 C40 0.950 1_555 1_555
N1 C40 1.328 1_555 1_555
C41 N1 1.453 1_555 1_555
H26 C41 0.980 1_555 1_555
H27 C41 0.981 1_555 1_555
H28 C41 0.980 1_555 1_555
C42 N1 1.453 1_555 1_555
H29 C42 0.980 1_555 1_555
H30 C42 0.980 1_555 1_555
H31 C42 0.981 1_555 1_555
Li2 O5 2.028 1_555 1_555
O14 Li2 1.895 1_555 1_555
C43 O14 1.237 1_555 1_555
H32 C43 0.950 1_555 1_555
N2 C43 1.317 1_555 1_555
C44 N2 1.444 1_555 1_555
H33 C44 0.981 1_555 1_555
H34 C44 0.980 1_555 1_555
H35 C44 0.980 1_555 1_555
C45 N2 1.452 1_555 1_555
H36 C45 0.980 1_555 1_555
H37 C45 0.979 1_555 1_555
H38 C45 0.982 1_555 1_555
Li3 O1 2.342 1_555 1_555
O15 Li3 1.881 1_555 1_555
C46 O15 1.250 1_555 1_555
H39 C46 0.949 1_555 1_555
N3 C46 1.298 1_555 1_555
C47 N3 1.453 1_555 1_555
H40 C47 0.980 1_555 1_555
H41 C47 0.980 1_555 1_555
H42 C47 0.980 1_555 1_555
C48 N3 1.450 1_555 1_555
H43 C48 0.980 1_555 1_555
H44 C48 0.981 1_555 1_555
H45 C48 0.979 1_555 1_555
Li4 O16 1.832 1_555 1_555
O16 C49 1.238 1_555 1_555
C49 H46 0.950 1_555 1_555
N4 C49 1.314 1_555 1_555
C50 N4 1.457 1_555 1_555
H47 C50 0.980 1_555 1_555
H48 C50 0.979 1_555 1_555
H49 C50 0.980 1_555 1_555
C51 N4 1.439 1_555 1_555
H50 C51 0.981 1_555 1_555
H51 C51 0.979 1_555 1_555
H52 C51 0.979 1_555 1_555
O17 Li4 1.941 1_555 1_555
C52 O17 1.236 1_555 1_555
H53 C52 0.950 1_555 1_555
N5 C52 1.310 1_555 1_555
C53 N5 1.455 1_555 1_555
H54 C53 0.980 1_555 1_555
H55 C53 0.978 1_555 1_555
H56 C53 0.981 1_555 1_555
C54 N5 1.463 1_555 1_555
H57 C54 0.980 1_555 1_555
H58 C54 0.979 1_555 1_555
H59 C54 0.980 1_555 1_555
O18 Li4 1.899 1_555 1_555
C55 O18 1.238 1_555 1_555
H60 C55 0.951 1_555 1_555
N6 C55 1.320 1_555 1_555
C56 N6 1.453 1_555 1_555
H61 C56 0.982 1_555 1_555
H62 C56 0.980 1_555 1_555
H63 C56 0.980 1_555 1_555
C57 N6 1.442 1_555 1_555
H64 C57 0.980 1_555 1_555
H65 C57 0.980 1_555 1_555
H66 C57 0.981 1_555 1_555
Li4A O17 2.004 1_555 1_555
O16A Li4A 1.832 1_555 1_555
C49A O16A 1.238 1_555 1_555
H46A C49A 0.950 1_555 1_555
N4A C49A 1.314 1_555 1_555
C50A N4A 1.457 1_555 1_555
H47A C50A 0.980 1_555 1_555
H48A C50A 0.979 1_555 1_555
H49A C50A 0.980 1_555 1_555
C51A N4A 1.439 1_555 1_555
H50A C51A 0.981 1_555 1_555
H51A C51A 0.979 1_555 1_555
H52A C51A 0.979 1_555 1_555
O17A Li4 2.004 1_555 1_555
O18A Li4A 1.899 1_555 1_555
C55A O18A 1.238 1_555 1_555
H60A C55A 0.951 1_555 1_555
N6A C55A 1.320 1_555 1_555
C56A N6A 1.453 1_555 1_555
H61A C56A 0.982 1_555 1_555
H62A C56A 0.980 1_555 1_555
H63A C56A 0.980 1_555 1_555
C57A N6A 1.442 1_555 1_555
H64A C57A 0.980 1_555 1_555
H65A C57A 0.980 1_555 1_555
H66A C57A 0.981 1_555 1_555
C52A O17A 1.236 1_555 1_555
H53A C52A 0.950 1_555 1_555
N5A C52A 1.310 1_555 1_555
C53A N5A 1.455 1_555 1_555
H54A C53A 0.980 1_555 1_555
H55A C53A 0.978 1_555 1_555
H56A C53A 0.981 1_555 1_555
C54A N5A 1.463 1_555 1_555
H57A C54A 0.980 1_555 1_555
H58A C54A 0.979 1_555 1_555
H59A C54A 0.980 1_555 1_555
C3 O2 1.346 1_555 1_555
C5 C6 1.389 1_555 1_555
O3 Li3 2.277 1_555 1_555
C10 O4 1.346 1_555 1_555
C12 C13 1.384 1_555 1_555
O5 Li1 2.392 1_555 1_555
C16 O6 1.347 1_555 1_555
C18 C19 1.376 1_555 1_555
C22 O7 1.360 1_555 1_555
O7 Li1 2.296 1_555 1_555
O7 Li2 1.987 1_555 1_555
C23 O8 1.353 1_555 1_555
C25 C26 1.381 1_555 1_555
O9 Li2 2.342 1_555 1_555
O9 Li3 1.988 1_555 1_555
C29 O10 1.348 1_555 1_555
C31 C32 1.387 1_555 1_555
C35 O11 1.364 1_555 1_555
O11 Li2 2.273 1_555 1_555
O11 Li3 1.962 1_555 1_555
C36 O12 1.352 1_555 1_555
C38 C39 1.388 1_555 1_555
Li4A O17A 1.941 1_555 1_555
#END

data_CSD_CIF_OBABOK
_audit_creation_date 2011-11-29
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OBABOK
_database_code_depnum_ccdc_archive 'CCDC 827712'
_chemical_formula_sum 'C22 H38 Li2 O6'
_chemical_formula_moiety
;
C12 H28 Li1 O6 1+,C10 H10 Li1 1-
;
_journal_coden_Cambridge 579
_journal_volume 30
_journal_year 2011
_journal_page_first 4379
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"R.Michel"
"R.Herbst-Irmer"
"D.Stalke"
_chemical_name_systematic
;
bis(bis(2-Methoxyethyl) ether)-lithium bis(η⁵-cyclopentadienyl)-lithium
;
_cell_volume   1231.073
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.113
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0353
_refine_ls_wR_factor_gt 0.0353
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.619(2)
_cell_length_b 9.165(2)
_cell_length_c 16.009(3)
_cell_angle_alpha 89.43(2)
_cell_angle_beta 79.81(2)
_cell_angle_gamma 81.58(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.34
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.50000 1.00000 0.50000
C1 C 0.85751(10) 0.21999(9) 0.04323(6)
H1 H 0.91060 0.30430 0.03850
C2 C 0.72280(9) 0.03798(9) 0.01224(6)
H2 H 0.66880 -0.02260 -0.01710
C3 C 0.78760(9) 0.16366(10) -0.02006(5)
H3 H 0.78460 0.20330 -0.07490
C4 C 0.75211(10) 0.01791(10) 0.09566(6)
H4 H 0.72090 -0.05840 0.13260
C5 C 0.83541(10) 0.13027(11) 0.11474(6)
H5 H 0.87060 0.14330 0.16680
C6 C 0.77271(9) 0.93766(9) 0.47349(5)
H6 H 0.83110 0.93950 0.51840
C7 C 0.73336(9) 1.05656(9) 0.42076(5)
H7 H 0.76050 1.15290 0.42420
C8 C 0.70975(9) 0.81553(9) 0.44742(5)
H8 H 0.71820 0.72040 0.47190
C9 C 0.64703(9) 1.00798(9) 0.36224(5)
H9 H 0.60610 1.06550 0.31920
C10 C 0.63213(9) 0.85915(9) 0.37877(5)
H10 H 0.57910 0.79860 0.34890
O1 O 0.37414(7) 0.32499(6) 0.20006(4)
C11 C 0.45959(10) 0.33724(9) 0.11553(5)
H11 H 0.38510 0.35210 0.07470
H12 H 0.53660 0.24680 0.09880
C12 C 0.54502(9) 0.46819(9) 0.11723(5)
H13 H 0.62720 0.44850 0.15360
H14 H 0.59810 0.48900 0.05920
C13 C 0.28498(11) 0.20525(9) 0.21000(6)
H15 H 0.35700 0.11010 0.20000
H16 H 0.21020 0.21250 0.16930
O2 O 0.42981(6) 0.59113(6) 0.15023(4)
O3 O 0.11406(7) 0.36341(6) 0.31265(4)
C14 C 0.50048(11) 0.72094(10) 0.15374(6)
H17 H 0.58140 0.70460 0.19010
H18 H 0.41830 0.80280 0.17710
H19 H 0.55050 0.74510 0.09640
C15 C 0.00938(11) 0.38458(10) 0.39207(6)
H20 H -0.07580 0.32400 0.39370
H21 H -0.03720 0.48880 0.39950
H22 H 0.06890 0.35550 0.43790
C16 C 0.19481(11) 0.21601(9) 0.30000(6)
H23 H 0.11730 0.14510 0.30860
H24 H 0.26930 0.19380 0.34050
Li2 Li 0.25671(16) 0.52300(15) 0.24901(9)
O4 O 0.07462(6) 0.60511(6) 0.17993(4)
O5 O 0.13145(6) 0.69351(6) 0.32514(4)
O6 O 0.41035(7) 0.55028(6) 0.34170(4)
C17 C 0.32009(9) 0.63260(9) 0.41356(5)
H25 H 0.39190 0.67130 0.44700
H26 H 0.25420 0.56930 0.45060
C18 C -0.04525(9) 0.70894(9) 0.22922(5)
H27 H -0.12260 0.65690 0.26680
H28 H -0.10340 0.77390 0.19160
C19 C 0.21531(9) 0.75787(9) 0.38046(5)
H29 H 0.13980 0.81150 0.42790
H30 H 0.28070 0.82810 0.34940
C20 C 0.03684(9) 0.79838(8) 0.28106(5)
H31 H 0.10500 0.85970 0.24390
H32 H -0.04220 0.86390 0.32170
C21 C 0.00736(11) 0.51329(11) 0.12967(6)
H33 H -0.05900 0.45220 0.16680
H34 H 0.09290 0.44960 0.09280
H35 H -0.05820 0.57470 0.09480
C22 C 0.52698(11) 0.43769(10) 0.36436(6)
H36 H 0.60400 0.48270 0.39010
H37 H 0.58250 0.38110 0.31340
H38 H 0.47480 0.37180 0.40510
Li3 Li 1.00000 0.00000 0.00000
C1A C 1.14249(10) -0.21999(9) -0.04323(6)
H1A H 1.08940 -0.30430 -0.03850
C2A C 1.27720(9) -0.03798(9) -0.01224(6)
H2A H 1.33120 0.02260 0.01710
C3A C 1.21240(9) -0.16366(10) 0.02006(5)
H3A H 1.21540 -0.20330 0.07490
C4A C 1.24789(10) -0.01791(10) -0.09566(6)
H4A H 1.27910 0.05840 -0.13260
C5A C 1.16459(10) -0.13027(11) -0.11474(6)
H5A H 1.12940 -0.14330 -0.16680
C6A C 0.22729(9) 1.06234(9) 0.52651(5)
H6A H 0.16890 1.06050 0.48160
C7A C 0.26664(9) 0.94344(9) 0.57924(5)
H7A H 0.23950 0.84710 0.57580
C8A C 0.29025(9) 1.18447(9) 0.55258(5)
H8A H 0.28180 1.27960 0.52810
C9A C 0.35297(9) 0.99202(9) 0.63776(5)
H9A H 0.39390 0.93450 0.68080
C10A C 0.36787(9) 1.14085(9) 0.62123(5)
H10A H 0.42090 1.20140 0.65110
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 C6 2.300 1_555 1_555
C1 H1 0.950 1_555 1_555
C2 H2 0.951 1_555 1_555
C3 C1 1.405 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 C2 1.408 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 C1 1.405 1_555 1_555
H5 C5 0.950 1_555 1_555
C6 H6 0.949 1_555 1_555
C7 Li1 2.305 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 Li1 2.330 1_555 1_555
H8 C8 0.951 1_555 1_555
C9 Li1 2.347 1_555 1_555
H9 C9 0.949 1_555 1_555
C10 Li1 2.359 1_555 1_555
H10 C10 0.950 1_555 1_555
O1 C11 1.433 1_555 1_555
C11 H11 0.990 1_555 1_555
H12 C11 0.990 1_555 1_555
C12 C11 1.500 1_555 1_555
H13 C12 0.990 1_555 1_555
H14 C12 0.990 1_555 1_555
C13 O1 1.421 1_555 1_555
H15 C13 0.990 1_555 1_555
H16 C13 0.990 1_555 1_555
O2 C12 1.426 1_555 1_555
O3 C15 1.420 1_555 1_555
C14 O2 1.420 1_555 1_555
H17 C14 0.979 1_555 1_555
H18 C14 0.980 1_555 1_555
H19 C14 0.981 1_555 1_555
C15 H20 0.980 1_555 1_555
H21 C15 0.980 1_555 1_555
H22 C15 0.981 1_555 1_555
C16 C13 1.508 1_555 1_555
H23 C16 0.990 1_555 1_555
H24 C16 0.990 1_555 1_555
Li2 O1 2.035 1_555 1_555
O4 Li2 2.122 1_555 1_555
O5 Li2 2.042 1_555 1_555
O6 Li2 2.195 1_555 1_555
C17 O6 1.424 1_555 1_555
H25 C17 0.990 1_555 1_555
H26 C17 0.991 1_555 1_555
C18 O4 1.426 1_555 1_555
H27 C18 0.990 1_555 1_555
H28 C18 0.990 1_555 1_555
C19 O5 1.420 1_555 1_555
H29 C19 0.990 1_555 1_555
H30 C19 0.990 1_555 1_555
C20 O5 1.431 1_555 1_555
H31 C20 0.991 1_555 1_555
H32 C20 0.990 1_555 1_555
C21 O4 1.419 1_555 1_555
H33 C21 0.980 1_555 1_555
H34 C21 0.980 1_555 1_555
H35 C21 0.980 1_555 1_555
C22 O6 1.423 1_555 1_555
H36 C22 0.980 1_555 1_555
H37 C22 0.980 1_555 1_555
H38 C22 0.980 1_555 1_555
Li3 C1 2.248 1_555 1_555
C1A Li3 2.248 1_555 1_555
H1A C1A 0.950 1_555 1_555
C2A Li3 2.337 1_555 1_555
H2A C2A 0.951 1_555 1_555
C3A Li3 2.258 1_555 1_555
H3A C3A 0.950 1_555 1_555
C4A Li3 2.384 1_555 1_555
H4A C4A 0.950 1_555 1_555
C5A Li3 2.332 1_555 1_555
H5A C5A 0.950 1_555 1_555
C6A Li1 2.300 1_555 1_555
H6A C6A 0.949 1_555 1_555
C7A Li1 2.305 1_555 1_555
H7A C7A 0.950 1_555 1_555
C8A Li1 2.330 1_555 1_555
H8A C8A 0.951 1_555 1_555
C9A Li1 2.347 1_555 1_555
H9A C9A 0.949 1_555 1_555
C10A Li1 2.359 1_555 1_555
H10A C10A 0.950 1_555 1_555
C2 C3 1.407 1_555 1_555
C2 Li3 2.337 1_555 1_555
C3 Li3 2.258 1_555 1_555
C4 C5 1.403 1_555 1_555
C4 Li3 2.384 1_555 1_555
C5 Li3 2.332 1_555 1_555
C6 C7 1.411 1_555 1_555
C6 C8 1.410 1_555 1_555
C7 C9 1.408 1_555 1_555
C8 C10 1.410 1_555 1_555
C9 C10 1.407 1_555 1_555
O2 Li2 2.130 1_555 1_555
O3 C16 1.425 1_555 1_555
O3 Li2 2.178 1_555 1_555
C17 C19 1.506 1_555 1_555
C18 C20 1.501 1_555 1_555
C1A C3A 1.405 1_555 1_555
C1A C5A 1.405 1_555 1_555
C2A C3A 1.407 1_555 1_555
C2A C4A 1.408 1_555 1_555
C4A C5A 1.403 1_555 1_555
C6A C7A 1.411 1_555 1_555
C6A C8A 1.410 1_555 1_555
C7A C9A 1.408 1_555 1_555
C8A C10A 1.410 1_555 1_555
C9A C10A 1.407 1_555 1_555
#END

data_CSD_CIF_PEGBAE
_audit_creation_date 1993-11-16
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEGBAE
_chemical_formula_sum 'C74 H88 Li2 N4 O18'
_chemical_formula_moiety
;
C12 H24 Li1 O4 1+,C56 H52 Li1 N4 O12 1-,2(C3 H6 O1)
;
_journal_coden_Cambridge 4
_journal_volume 115
_journal_year 1993
_journal_page_first 2707
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"J.Arnold"
"D.Y.Dawson"
"C.G.Hoffman"
_chemical_name_systematic
;
(Diacetone alcohol-lithium) 
meso-tetrakis(3,4,5-trimethoxy-phenyl)porphyrinato-lithium acetone solvate
;
_cell_volume   1790.156
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 1.23
_diffrn_ambient_temperature 188.15
_refine_special_details
;
One lithium atom and an acetone molcule are disordered, the former with equal 
occupancies.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0614
_refine_ls_wR_factor_gt 0.0614
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.420(2)
_cell_length_b 12.965(2)
_cell_length_c 13.998(2)
_cell_angle_alpha 66.294(13)
_cell_angle_beta 60.207(15)
_cell_angle_gamma 77.003(15)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.16
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O -0.1445(3) -0.6668(2) 0.2484(2)
O2 O -0.2171(2) -0.7229(2) 0.4773(2)
O3 O -0.2296(3) -0.5728(2) 0.5670(2)
O4 O -0.6821(2) 0.1921(3) 0.4154(2)
O5 O -0.8229(3) 0.1874(3) 0.3204(2)
O6 O -0.7161(2) 0.1710(2) 0.1078(2)
O7 O 0.0966(2) -0.0960(2) -0.5869(2)
O8 O -0.0752(4) 0.0743(4) -0.6141(4)
O9? O 0.1364(4) -0.0228(4) -0.4495(4)
N1 N -0.1630(2) -0.0791(2) 0.1179(2)
N2 N 0.0935(2) -0.1516(2) 0.0290(2)
C1 C -0.2796(3) -0.0301(3) 0.1497(2)
C2 C -0.3713(3) -0.1139(3) 0.2356(3)
C3 C -0.3093(3) -0.2141(3) 0.2564(3)
C4 C -0.1789(3) -0.1919(3) 0.1822(2)
C5 C -0.0825(3) -0.2750(3) 0.1772(2)
C6 C 0.0446(3) -0.2542(3) 0.1050(2)
C7 C 0.1428(3) -0.3399(3) 0.1015(3)
C8 C 0.2509(3) -0.2873(3) 0.0222(3)
C9 C 0.2200(3) -0.1691(3) -0.0221(2)
C10 C -0.3066(3) 0.0853(3) 0.1060(2)
C11 C -0.1188(3) -0.3928(3) 0.2564(3)
C12 C -0.1141(3) -0.4725(3) 0.2113(3)
C13 C -0.1482(3) -0.5826(3) 0.2853(3)
C14 C -0.1887(3) -0.6132(3) 0.4038(3)
C15 C -0.1915(3) -0.5337(3) 0.4490(3)
C16 C -0.1568(3) -0.4243(3) 0.3749(3)
C17 C -0.0792(6) -0.6462(4) 0.1238(4)
C18 C -0.3364(4) -0.7555(4) 0.5116(4)
C19 C -0.2091(5) -0.5026(4) 0.6131(3)
C20 C -0.4417(3) 0.1215(3) 0.1567(3)
C21 C -0.4950(3) 0.1418(3) 0.2612(3)
C22 C -0.6207(3) 0.1692(3) 0.3131(3)
C23 C -0.6926(3) 0.1736(4) 0.2612(3)
C24 C -0.6384(3) 0.1586(3) 0.1546(3)
C25 C -0.5123(3) 0.1319(3) 0.1017(3)
C26 C -0.6118(4) 0.1829(4) 0.4724(3)
C27 C -0.8604(5) 0.2984(5) 0.2821(4)
C28 C -0.6600(3) 0.1533(4) -0.0001(3)
C29 C 0.0900(4) -0.1160(3) -0.6766(3)
C30 C 0.0410(4) -0.0074(4) -0.7413(4)
C31 C -0.0844(4) 0.0322(3) -0.6676(3)
C32 C 0.0058(4) -0.2107(4) -0.6241(3)
C33 C 0.2209(4) -0.1431(4) -0.7598(4)
C34 C -0.1846(4) 0.0541(4) -0.7005(4)
C35 C 0.370(1) -0.543(1) 0.911(1)
C36 C 0.429(1) -0.491(1) 0.779(1)
C37 C 0.273(1) -0.556(1) 0.963(1)
C38? C 0.444(3) -0.516(3) 0.836(2)
C39 C 0.455(1) -0.536(1) 0.717(1)
C40 C 0.493(2) -0.531(2) 0.895(2)
C41 C 0.431(2) -0.388(2) 0.747(1)
C42 C 0.413(2) -0.555(2) 0.986(2)
C43 C 0.507(3) -0.428(3) 0.806(2)
Li1 Li 0.00000 0.00000 0.00000
Li2 Li -0.052(1) -0.042(1) -0.449(1)
H1 H 0.13767 -0.18750 -0.54297
H2 H -0.45874 -0.10122 0.27096
H3 H -0.34480 -0.28524 0.30950
H4 H 0.13293 -0.41810 0.14626
H5 H 0.33184 -0.32142 -0.00030
H6 H -0.08753 -0.45168 0.12976
H7 H -0.15922 -0.37026 0.40600
H8 H -0.08318 -0.71060 0.10942
H9 H -0.11641 -0.58289 0.08507
H10 H 0.00524 -0.63172 0.09478
H11 H -0.39819 -0.70903 0.55175
H12 H -0.34794 -0.83190 0.56183
H13 H -0.34287 -0.74698 0.44393
H14 H -0.23914 -0.53841 0.69544
H15 H -0.12276 -0.49099 0.57741
H16 H -0.25184 -0.43219 0.59722
H17 H -0.44545 0.17060 0.29729
H18 H -0.47486 0.12107 0.02835
H19 H -0.54577 0.23410 0.42173
H20 H -0.66338 0.20059 0.54184
H21 H -0.57869 0.10823 0.49179
H22 H -0.94827 0.30520 0.32325
H23 H -0.83537 0.32236 0.20051
H24 H -0.82361 0.34393 0.29618
H25 H -0.63286 0.07835 0.00849
H26 H -0.60214 0.20493 -0.05848
H27 H -0.72971 0.16450 -0.02248
H28 H 0.03714 -0.01919 -0.80222
H29 H 0.09771 0.05022 -0.77434
H30 H -0.07504 -0.19157 -0.57249
H31 H 0.00219 -0.22333 -0.68483
H32 H 0.03623 -0.27721 -0.58188
H33 H 0.25278 -0.20914 -0.71843
H34 H 0.21874 -0.15527 -0.82138
H35 H 0.27259 -0.08185 -0.79168
H36 H -0.16095 0.11084 -0.77556
H37 H -0.20041 -0.01323 -0.70267
H38 H -0.25774 0.07843 -0.64438
C9A C -0.2200(3) 0.1691(3) 0.0221(2)
N2A N -0.0935(2) 0.1516(2) -0.0290(2)
C6A C -0.0446(3) 0.2542(3) -0.1050(2)
C5A C 0.0825(3) 0.2750(3) -0.1772(2)
C4A C 0.1789(3) 0.1919(3) -0.1822(2)
N1A N 0.1630(2) 0.0791(2) -0.1179(2)
C1A C 0.2796(3) 0.0301(3) -0.1497(2)
C2A C 0.3713(3) 0.1139(3) -0.2356(3)
C3A C 0.3093(3) 0.2141(3) -0.2564(3)
H3A H 0.34480 0.28524 -0.30950
H2A H 0.45874 0.10122 -0.27096
C10A C 0.3066(3) -0.0853(3) -0.1060(2)
C20A C 0.4417(3) -0.1215(3) -0.1567(3)
C21A C 0.4950(3) -0.1418(3) -0.2612(3)
C22A C 0.6207(3) -0.1692(3) -0.3131(3)
O4A O 0.6821(2) -0.1921(3) -0.4154(2)
C26A C 0.6118(4) -0.1829(4) -0.4724(3)
H19A H 0.54577 -0.23410 -0.42173
H20A H 0.66338 -0.20059 -0.54184
H21A H 0.57869 -0.10823 -0.49179
C23A C 0.6926(3) -0.1736(4) -0.2612(3)
O5A O 0.8229(3) -0.1874(3) -0.3204(2)
C27A C 0.8604(5) -0.2984(5) -0.2821(4)
H22A H 0.94827 -0.30520 -0.32325
H23A H 0.83537 -0.32236 -0.20051
H24A H 0.82361 -0.34393 -0.29618
C24A C 0.6384(3) -0.1586(3) -0.1546(3)
O6A O 0.7161(2) -0.1710(2) -0.1078(2)
C28A C 0.6600(3) -0.1533(4) 0.0001(3)
H25A H 0.63286 -0.07835 -0.00849
H26A H 0.60214 -0.20493 0.05848
H27A H 0.72971 -0.16450 0.02248
C25A C 0.5123(3) -0.1319(3) -0.1017(3)
H18A H 0.47486 -0.12107 -0.02835
H17A H 0.44545 -0.17060 -0.29729
C11A C 0.1188(3) 0.3928(3) -0.2564(3)
C12A C 0.1141(3) 0.4725(3) -0.2113(3)
C13A C 0.1482(3) 0.5826(3) -0.2853(3)
O1A O 0.1445(3) 0.6668(2) -0.2484(2)
C17A C 0.0792(6) 0.6462(4) -0.1238(4)
H8A H 0.08318 0.71060 -0.10942
H9A H 0.11641 0.58289 -0.08507
H10A H -0.00524 0.63172 -0.09478
C14A C 0.1887(3) 0.6132(3) -0.4038(3)
O2A O 0.2171(2) 0.7229(2) -0.4773(2)
C18A C 0.3364(4) 0.7555(4) -0.5116(4)
H11A H 0.39819 0.70903 -0.55175
H12A H 0.34794 0.83190 -0.56183
H13A H 0.34287 0.74698 -0.44393
C15A C 0.1915(3) 0.5337(3) -0.4490(3)
O3A O 0.2296(3) 0.5728(2) -0.5670(2)
C19A C 0.2091(5) 0.5026(4) -0.6131(3)
H14A H 0.23914 0.53841 -0.69544
H15A H 0.12276 0.49099 -0.57741
H16A H 0.25184 0.43219 -0.59722
C16A C 0.1568(3) 0.4243(3) -0.3749(3)
H7A H 0.15922 0.37026 -0.40600
H6A H 0.08753 0.45168 -0.12976
C7A C -0.1428(3) 0.3399(3) -0.1015(3)
C8A C -0.2509(3) 0.2873(3) -0.0222(3)
H5A H -0.33184 0.32142 0.00030
H4A H -0.13293 0.41810 -0.14626
Li2A Li 0.052(1) 0.042(1) -0.551(1)
O7A O -0.0966(2) 0.0960(2) -0.4131(2)
C29A C -0.0900(4) 0.1160(3) -0.3234(3)
C30A C -0.0410(4) 0.0074(4) -0.2587(4)
C31A C 0.0844(4) -0.0322(3) -0.3324(3)
O8A O 0.0752(4) -0.0743(4) -0.3859(4)
H1A H -0.13767 0.18750 -0.45703
C34A C 0.1846(4) -0.0541(4) -0.2995(4)
H36A H 0.16095 -0.11084 -0.22444
H37A H 0.20041 0.01323 -0.29733
H38A H 0.25774 -0.07843 -0.35562
H28A H -0.03714 0.01919 -0.19778
H29A H -0.09771 -0.05022 -0.22566
C32A C -0.0058(4) 0.2107(4) -0.3759(3)
H30A H 0.07504 0.19157 -0.42751
H31A H -0.00219 0.22333 -0.31517
H32A H -0.03623 0.27721 -0.41812
C33A C -0.2209(4) 0.1431(4) -0.2402(4)
H33A H -0.25278 0.20914 -0.28157
H34A H -0.21874 0.15527 -0.17862
H35A H -0.27259 0.08185 -0.20832
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C13 1.367 1_555 1_555
O2 C14 1.376 1_555 1_555
O3 C15 1.366 1_555 1_555
O4 C22 1.369 1_555 1_555
O5 C23 1.412 1_555 1_555
O6 C24 1.364 1_555 1_555
O7 C29 1.423 1_555 1_555
O8 C31 1.146 1_555 1_555
N1 C1 1.368 1_555 1_555
N2 C6 1.361 1_555 1_555
C1 C2 1.438 1_555 1_555
C2 C3 1.354 1_555 1_555
C3 C4 1.443 1_555 1_555
C4 N1 1.372 1_555 1_555
C5 C4 1.413 1_555 1_555
C6 C5 1.405 1_555 1_555
C7 C6 1.449 1_555 1_555
C8 C7 1.350 1_555 1_555
C9 N2 1.373 1_555 1_555
C10 C1 1.403 1_555 1_555
C11 C5 1.489 1_555 1_555
C12 C11 1.389 1_555 1_555
C13 C12 1.392 1_555 1_555
C14 C13 1.376 1_555 1_555
C15 C14 1.397 1_555 1_555
C16 C11 1.380 1_555 1_555
C17 O1 1.445 1_555 1_555
C18 O2 1.420 1_555 1_555
C19 O3 1.432 1_555 1_555
C20 C10 1.507 1_555 1_555
C21 C20 1.384 1_555 1_555
C22 C21 1.386 1_555 1_555
C23 C22 1.385 1_555 1_555
C24 C23 1.376 1_555 1_555
C25 C20 1.383 1_555 1_555
C26 O4 1.408 1_555 1_555
C27 O5 1.379 1_555 1_555
C28 O6 1.407 1_555 1_555
C29 C30 1.520 1_555 1_555
C30 C31 1.491 1_555 1_555
C31 C34 1.465 1_555 1_555
C32 C29 1.493 1_555 1_555
C33 C29 1.521 1_555 1_555
C34 H36 0.949 1_555 1_555
C35 C36 1.510 1_555 1_555
C36 C39 1.114 1_555 1_555
C37 C35 1.063 1_555 1_555
C40 C35 1.465 1_555 1_555
C41 C36 1.228 1_555 1_555
C42 C35 1.342 1_555 1_555
C43 C36 1.648 1_555 1_555
Li1 N1 2.031 1_555 1_555
Li2 O7 2.142 1_555 1_555
H1 O7 1.224 1_555 1_555
H2 C2 0.950 1_555 1_555
H3 C3 0.951 1_555 1_555
H4 C7 0.951 1_555 1_555
H5 C8 0.950 1_555 1_555
H6 C12 0.950 1_555 1_555
H7 C16 0.951 1_555 1_555
H8 C17 0.951 1_555 1_555
H9 C17 0.950 1_555 1_555
H10 C17 0.951 1_555 1_555
H11 C18 0.951 1_555 1_555
H12 C18 0.949 1_555 1_555
H13 C18 0.950 1_555 1_555
H14 C19 0.951 1_555 1_555
H15 C19 0.950 1_555 1_555
H16 C19 0.949 1_555 1_555
H17 C21 1.156 1_555 1_555
H18 C25 0.950 1_555 1_555
H19 C26 0.951 1_555 1_555
H20 C26 0.950 1_555 1_555
H21 C26 0.949 1_555 1_555
H22 C27 0.951 1_555 1_555
H23 C27 0.950 1_555 1_555
H24 C27 0.949 1_555 1_555
H25 C28 0.933 1_555 1_555
H26 C28 0.908 1_555 1_555
H27 C28 1.022 1_555 1_555
H28 C30 0.950 1_555 1_555
H29 C30 0.950 1_555 1_555
H30 C32 0.950 1_555 1_555
H31 C32 0.951 1_555 1_555
H32 C32 0.949 1_555 1_555
H33 C33 0.950 1_555 1_555
H34 C33 0.950 1_555 1_555
H35 C33 0.950 1_555 1_555
H37 C34 0.952 1_555 1_555
H38 C34 0.950 1_555 1_555
C9A C10 1.400 1_555 1_555
N2A Li1 2.044 1_555 1_555
C6A N2A 1.361 1_555 1_555
C5A C6A 1.405 1_555 1_555
C4A C5A 1.413 1_555 1_555
N1A Li1 2.031 1_555 1_555
C1A N1A 1.368 1_555 1_555
C2A C1A 1.438 1_555 1_555
C3A C4A 1.443 1_555 1_555
H3A C3A 0.951 1_555 1_555
H2A C2A 0.950 1_555 1_555
C10A C9 1.400 1_555 1_555
C20A C10A 1.507 1_555 1_555
C21A C20A 1.384 1_555 1_555
C22A C21A 1.386 1_555 1_555
O4A C22A 1.369 1_555 1_555
C26A O4A 1.408 1_555 1_555
H19A C26A 0.951 1_555 1_555
H20A C26A 0.950 1_555 1_555
H21A C26A 0.949 1_555 1_555
C23A C22A 1.385 1_555 1_555
O5A C23A 1.412 1_555 1_555
C27A O5A 1.379 1_555 1_555
H22A C27A 0.951 1_555 1_555
H23A C27A 0.950 1_555 1_555
H24A C27A 0.949 1_555 1_555
C24A C23A 1.376 1_555 1_555
O6A C24A 1.364 1_555 1_555
C28A O6A 1.407 1_555 1_555
H25A C28A 0.933 1_555 1_555
H26A C28A 0.908 1_555 1_555
H27A C28A 1.022 1_555 1_555
C25A C20A 1.383 1_555 1_555
H18A C25A 0.950 1_555 1_555
H17A C21A 1.156 1_555 1_555
C11A C5A 1.489 1_555 1_555
C12A C11A 1.389 1_555 1_555
C13A C12A 1.392 1_555 1_555
O1A C13A 1.367 1_555 1_555
C17A O1A 1.445 1_555 1_555
H8A C17A 0.951 1_555 1_555
H9A C17A 0.950 1_555 1_555
H10A C17A 0.951 1_555 1_555
C14A C13A 1.376 1_555 1_555
O2A C14A 1.376 1_555 1_555
C18A O2A 1.420 1_555 1_555
H11A C18A 0.951 1_555 1_555
H12A C18A 0.949 1_555 1_555
H13A C18A 0.950 1_555 1_555
C15A C14A 1.397 1_555 1_555
O3A C15A 1.366 1_555 1_555
C19A O3A 1.432 1_555 1_555
H14A C19A 0.951 1_555 1_555
H15A C19A 0.950 1_555 1_555
H16A C19A 0.949 1_555 1_555
C16A C11A 1.380 1_555 1_555
H7A C16A 0.951 1_555 1_555
H6A C12A 0.950 1_555 1_555
C7A C6A 1.449 1_555 1_555
C8A C9A 1.445 1_555 1_555
H5A C8A 0.950 1_555 1_555
H4A C7A 0.951 1_555 1_555
Li2A O7 1.939 1_555 1_555
O7A Li2 1.939 1_555 1_555
C29A O7A 1.423 1_555 1_555
C30A C29A 1.520 1_555 1_555
C31A C30A 1.491 1_555 1_555
O8A Li2 2.060 1_555 1_555
H1A O7A 1.224 1_555 1_555
C34A C31A 1.465 1_555 1_555
H36A C34A 0.949 1_555 1_555
H37A C34A 0.952 1_555 1_555
H38A C34A 0.950 1_555 1_555
H28A C30A 0.950 1_555 1_555
H29A C30A 0.950 1_555 1_555
C32A C29A 1.493 1_555 1_555
H30A C32A 0.950 1_555 1_555
H31A C32A 0.951 1_555 1_555
H32A C32A 0.949 1_555 1_555
C33A C29A 1.521 1_555 1_555
H33A C33A 0.950 1_555 1_555
H34A C33A 0.950 1_555 1_555
H35A C33A 0.950 1_555 1_555
O8 Li2A 2.060 1_555 1_555
N2 Li1 2.044 1_555 1_555
C8 C9 1.445 1_555 1_555
C15 C16 1.386 1_555 1_555
C24 C25 1.390 1_555 1_555
C40 C43 1.385 1_555 1_555
C40 C42 1.127 1_555 1_555
C41 C43 1.433 1_555 1_555
Li2 Li2A 1.563 1_555 1_555
C9A N2A 1.373 1_555 1_555
C4A N1A 1.372 1_555 1_555
C1A C10A 1.403 1_555 1_555
C2A C3A 1.354 1_555 1_555
C24A C25A 1.390 1_555 1_555
C15A C16A 1.386 1_555 1_555
C7A C8A 1.350 1_555 1_555
Li2A O7A 2.142 1_555 1_555
C31A O8A 1.146 1_555 1_555
#END

data_CSD_CIF_PEJROL
_audit_creation_date 1994-02-10
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEJROL
_chemical_formula_sum 'C64 H112 N4 Na2 O7 P2 Si4'
_chemical_formula_moiety
;
C24 H48 Na1 O6 1+,C36 H56 N4 Na1 P2 Si4 1-,C4 H8 O1
;
_journal_coden_Cambridge 9
_journal_volume 32
_journal_year 1993
_journal_page_first 1977
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"A.Steiner"
"D.Stalke"
_chemical_name_systematic
;
hexakis(Tetrahydrofuran)-sodium 
bis(diphenyl-(trimethylsilylamino)-(trimethylsilylimino)phosphorane-N,N')-sodi
um tetrahydrofuran solvate
;
_chemical_melting_point 253.15
_cell_volume   4080.918
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.033
_diffrn_ambient_temperature 153
_refine_special_details
;
Some tetrahydrofuran molecules are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0931
_refine_ls_wR_factor_gt 0.0931
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 13.473(2)
_cell_length_b 17.273(2)
_cell_length_c 18.188(2)
_cell_angle_alpha 90
_cell_angle_beta 105.39(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.35
O 0.68
P 1.05
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na -0.1084(2) 0.75590 -0.2257(2)
P1 P 0.1064(1) 0.7561(2) -0.2277(1)
N1 N 0.0188(4) 0.7165(4) -0.2907(3)
Si1 Si -0.0013(2) 0.6388(2) -0.3476(1)
C1 C 0.0708(8) 0.6448(7) -0.4225(6)
C2 C -0.1421(7) 0.6321(7) -0.3979(6)
C3 C 0.0346(7) 0.5466(5) -0.2954(6)
N2 N 0.0645(4) 0.8012(4) -0.1670(4)
Si2 Si 0.0949(2) 0.8747(2) -0.1050(1)
C4 C -0.0141(9) 0.8875(6) -0.0600(7)
C5 C 0.1060(7) 0.9692(5) -0.1516(6)
C6 C 0.2202(8) 0.8622(6) -0.0309(6)
C7 C 0.2014(5) 0.6839(4) -0.1811(4)
C8 C 0.2727(5) 0.6522(5) -0.2158(5)
C9 C 0.3373(5) 0.5912(5) -0.1820(5)
C10 C 0.3335(7) 0.5626(5) -0.1145(5)
C11 C 0.2627(7) 0.5931(6) -0.0796(5)
C12 C 0.1984(6) 0.6525(5) -0.1107(4)
C13 C 0.1828(5) 0.8175(4) -0.2744(5)
C14 C 0.2802(5) 0.8447(5) -0.2327(5)
C15 C 0.3386(7) 0.8901(5) -0.2677(7)
C16 C 0.3002(9) 0.9078(5) -0.3437(8)
C17 C 0.2034(9) 0.8824(6) -0.3860(7)
C18 C 0.1469(6) 0.8376(5) -0.3492(5)
P2 P -0.3224(1) 0.7387(2) -0.2226(1)
N3 N -0.2793(4) 0.8070(3) -0.2623(3)
Si3 Si -0.3079(1) 0.8854(2) -0.3178(1)
C19 C -0.3783(9) 0.9612(6) -0.2773(7)
C20 C -0.1834(7) 0.9279(6) -0.3257(6)
C21 C -0.3863(9) 0.8668(8) -0.4155(6)
N4 N -0.2350(4) 0.6789(3) -0.1856(3)
Si4 Si -0.2021(2) 0.6130(2) -0.1159(2)
C22 C -0.1673(12) 0.5182(7) -0.1547(8)
C23 C -0.0814(13) 0.6369(10) -0.0473(9)
C24 C -0.2987(11) 0.5897(8) -0.0644(9)
C25 C -0.3831(5) 0.7783(4) -0.1521(4)
C26 C -0.4669(5) 0.7435(6) -0.1340(5)
C27 C -0.5087(6) 0.7738(7) -0.0782(5)
C28 C -0.4714(7) 0.8376(8) -0.0418(5)
C29 C -0.3860(8) 0.8755(6) -0.0576(5)
C30 C -0.3446(6) 0.8444(6) -0.1124(5)
C31 C -0.4299(5) 0.6892(4) -0.2892(4)
C32 C -0.5206(5) 0.7280(5) -0.3211(4)
C33 C -0.6026(6) 0.6906(6) -0.3745(5)
C34 C -0.5922(7) 0.6167(6) -0.3930(5)
C35 C -0.5012(8) 0.5756(6) -0.3629(6)
C36 C -0.4212(6) 0.6123(5) -0.3099(4)
Na2 Na -0.7112(2) 0.2430(2) -0.2787(2)
O1 O -0.8519(4) 0.1591(3) -0.3203(3)
C37 C -0.9440(8) 0.1617(7) -0.2946(6)
C38 C -1.0217(7) 0.1132(6) -0.3502(7)
C39 C -0.9519(7) 0.0529(6) -0.3713(6)
C40 C -0.8601(7) 0.0974(6) -0.3713(6)
O2 O -0.6247(4) 0.1877(3) -0.3649(3)
C41 C -0.5628(9) 0.1183(7) -0.3549(7)
C42 C -0.5778(22) 0.0929(10) -0.4393(12)
C43? C -0.4980(34) 0.1324(36) -0.4154(18)
C44 C -0.5733(10) 0.1723(9) -0.4788(8)
C45 C -0.6249(9) 0.2232(7) -0.4352(6)
O3 O -0.5698(4) 0.3285(3) -0.2398(3)
C46 C -0.5587(9) 0.3774(8) -0.1791(7)
C47 C -0.4574(12) 0.4019(11) -0.152(1)
C48 C -0.4094(16) 0.3717(13) -0.1916(11)
C49 C -0.4758(9) 0.3270(8) -0.2605(8)
O4 O -0.6261(4) 0.1543(3) -0.1842(3)
C50 C -0.6664(10) 0.0852(8) -0.1642(10)
C51 C -0.5920(11) 0.0442(8) -0.1081(8)
C52 C -0.5075(14) 0.0875(10) -0.0947(12)
C53 C -0.5278(11) 0.1642(8) -0.1316(9)
O5 O -0.7949(5) 0.2992(4) -0.1928(3)
C54 C -0.789(1) 0.2685(9) -0.1194(7)
C55 C -0.8631(16) 0.3183(13) -0.0893(14)
C56 C -0.8879(15) 0.3849(11) -0.1396(9)
C57 C -0.8471(12) 0.3742(8) -0.2044(9)
O6 O -0.7918(4) 0.3362(4) -0.3711(3)
C58 C -0.7505(9) 0.4112(6) -0.3861(7)
C59 C -0.8089(9) 0.4403(8) -0.4592(7)
C60 C -0.9007(10) 0.3859(8) -0.4783(8)
C61 C -0.8888(9) 0.3271(7) -0.4292(9)
O7 O -0.1504(14) 0.3145(16) -0.3758(16)
C62 C -0.2244(27) 0.2851(13) -0.4171(16)
C63 C -0.3193(14) 0.3338(18) -0.4347(14)
C64 C -0.2799(23) 0.4051(14) -0.3981(16)
C65 C -0.1786(23) 0.3824(22) -0.3620(2)
O8 O -0.1786(19) 0.1001(14) -0.1129(12)
C66 C -0.1218(14) 0.1205(13) -0.1646(14)
C67 C -0.1943(21) 0.1541(16) -0.2362(11)
C68 C -0.2811(16) 0.1853(14) -0.2059(15)
C69 C -0.2441(19) 0.1646(17) -0.1218(13)
H1 H 0.14340 0.64760 -0.39880
H2 H 0.05620 0.59960 -0.45430
H3 H 0.04930 0.69010 -0.45310
H4 H -0.18130 0.62900 -0.36090
H5 H -0.16190 0.67750 -0.42860
H6 H -0.15500 0.58690 -0.42980
H7 H -0.00050 0.54130 -0.25610
H8 H 0.01530 0.50480 -0.33110
H9 H 0.10760 0.54540 -0.27310
H10 H -0.07760 0.89400 -0.09870
H11 H -0.01850 0.84250 -0.03000
H12 H -0.00150 0.93240 -0.02760
H13 H 0.04350 0.97820 -0.19080
H14 H 0.11580 1.00990 -0.11440
H15 H 0.16310 0.96820 -0.17380
H16 H 0.27530 0.85590 -0.05470
H17 H 0.23300 0.90710 0.00150
H18 H 0.21600 0.81720 -0.00090
H19 H 0.27790 0.67250 -0.26380
H20 H 0.38460 0.56890 -0.20740
H21 H 0.38110 0.52290 -0.09070
H22 H 0.25580 0.56970 -0.03330
H23 H 0.15270 0.67440 -0.08370
H24 H 0.30680 0.83190 -0.17970
H25 H 0.40460 0.90890 -0.23910
H26 H 0.34250 0.93790 -0.36790
H27 H 0.17670 0.89680 -0.43860
H28 H 0.08080 0.81820 -0.37690
H29 H -0.44270 0.94060 -0.27300
H30 H -0.33710 0.97610 -0.22780
H31 H -0.39080 1.00560 -0.31030
H32 H -0.18470 0.93520 -0.37830
H33 H -0.12700 0.89420 -0.30280
H34 H -0.17520 0.97670 -0.29970
H35 H -0.35420 0.82810 -0.43940
H36 H -0.45230 0.84850 -0.41230
H37 H -0.39500 0.91350 -0.44510
H38 H -0.22940 0.50180 -0.19100
H39 H -0.11330 0.52350 -0.17980
H40 H -0.14780 0.48050 -0.11470
H41 H -0.08650 0.68570 -0.02320
H42 H -0.06370 0.59710 -0.00920
H43 H -0.02920 0.64010 -0.07420
H44 H -0.31310 0.63690 -0.04140
H45 H -0.36160 0.56860 -0.09590
H46 H -0.26800 0.55310 -0.02520
H47 H -0.49580 0.69740 -0.16070
H48 H -0.56520 0.74820 -0.06550
H49 H -0.50290 0.85830 -0.00450
H50 H -0.35870 0.92140 -0.02980
H51 H -0.28720 0.86970 -0.12420
H52 H -0.52800 0.78050 -0.30610
H53 H -0.66380 0.71890 -0.39890
H54 H -0.64990 0.59110 -0.42660
H55 H -0.49470 0.52320 -0.37840
H56 H -0.35880 0.58470 -0.28700
H57 H -0.96780 0.21410 -0.29520
H58 H -0.93240 0.14130 -0.24390
H59 H -1.05560 0.14240 -0.39470
H60 H -1.07240 0.09100 -0.32810
H61 H -0.98250 0.02890 -0.41960
H62 H -0.93540 0.01380 -0.33240
H63 H -0.79920 0.06590 -0.35770
H64 H -0.86730 0.11820 -0.42140
H65 H -0.58540 0.07920 -0.32550
H66 H -0.49190 0.13040 -0.33140
H67? H -0.60430 0.07240 -0.36250
H68? H -0.51600 0.11650 -0.30490
H69 H -0.64380 0.06890 -0.45890
H70 H -0.52490 0.05810 -0.44520
H71? H -0.48170 0.08320 -0.43380
H72? H -0.43550 0.16100 -0.39570
H73 H -0.61050 0.16990 -0.53160
H74 H -0.50380 0.18820 -0.47470
H75? H -0.62230 0.13830 -0.51110
H76? H -0.53750 0.20070 -0.50920
H77 H -0.59110 0.27270 -0.42760
H78 H -0.69510 0.23110 -0.46380
H79 H -0.58230 0.35220 -0.13980
H80 H -0.60160 0.42170 -0.19610
H81 H -0.43200 0.38690 -0.09950
H82 H -0.45160 0.45710 -0.15570
H83 H -0.36500 0.33360 -0.16120
H84 H -0.36690 0.40890 -0.20810
H85 H -0.48170 0.35630 -0.30630
H86 H -0.45370 0.27520 -0.26720
H87 H -0.68710 0.05410 -0.20940
H88 H -0.72610 0.09600 -0.14660
H89 H -0.58650 -0.00870 -0.12280
H90 H -0.61040 0.04490 -0.06060
H91 H -0.46810 0.06210 -0.12450
H92 H -0.46770 0.08820 -0.04240
H93 H -0.53190 0.19860 -0.09110
H94 H -0.47850 0.18390 -0.15660
H95 H -0.72180 0.27720 -0.08570
H96 H -0.80310 0.21390 -0.12220
H97 H -0.84220 0.32700 -0.03520
H98 H -0.92750 0.29100 -0.10210
H99 H -0.84190 0.42280 -0.11020
H100 H -0.95690 0.40460 -0.15040
H101 H -0.90760 0.36900 -0.24620
H102 H -0.80470 0.41460 -0.21600
H103 H -0.67840 0.40810 -0.38320
H104 H -0.75960 0.44570 -0.34710
H105 H -0.77030 0.43360 -0.49610
H106 H -0.82740 0.49380 -0.45760
H107 H -0.91550 0.36840 -0.53010
H108 H -0.95890 0.41500 -0.47250
H109 H -0.94320 0.32370 -0.40430
H110 H -0.88870 0.28030 -0.45770
H111 H -0.23760 0.23720 -0.39470
H112 H -0.20920 0.27440 -0.46480
H113 H -0.36940 0.31360 -0.41080
H114 H -0.35160 0.34160 -0.48800
H115 H -0.32250 0.42700 -0.36880
H116 H -0.27220 0.44220 -0.43560
H117 H -0.12800 0.42140 -0.36270
H118 H -0.18260 0.37580 -0.31050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 N1 2.423 1_555 1_555
P1 N1 1.567 1_555 1_555
N1 Si1 1.672 1_555 1_555
Si1 C1 1.874 1_555 1_555
C1 H1 0.960 1_555 1_555
C2 Si1 1.878 1_555 1_555
C3 Si1 1.851 1_555 1_555
N2 Na1 2.420 1_555 1_555
Si2 N2 1.675 1_555 1_555
C4 Si2 1.874 1_555 1_555
C5 Si2 1.863 1_555 1_555
C6 Si2 1.872 1_555 1_555
C7 P1 1.826 1_555 1_555
C8 C7 1.394 1_555 1_555
C9 C8 1.401 1_555 1_555
C10 C9 1.337 1_555 1_555
C11 C10 1.383 1_555 1_555
C12 C7 1.401 1_555 1_555
C13 P1 1.836 1_555 1_555
C14 C13 1.411 1_555 1_555
C15 C14 1.380 1_555 1_555
C16 C15 1.376 1_555 1_555
C17 C16 1.397 1_555 1_555
C18 C13 1.362 1_555 1_555
P2 N3 1.573 1_555 1_555
N3 Na1 2.390 1_555 1_555
Si3 N3 1.672 1_555 1_555
C19 Si3 1.878 1_555 1_555
C20 Si3 1.871 1_555 1_555
C21 Si3 1.839 1_555 1_555
N4 Na1 2.423 1_555 1_555
Si4 N4 1.674 1_555 1_555
C22 Si4 1.891 1_555 1_555
C23 Si4 1.815 1_555 1_555
C24 Si4 1.839 1_555 1_555
C25 P2 1.827 1_555 1_555
C26 C25 1.393 1_555 1_555
C27 C26 1.387 1_555 1_555
C28 C27 1.315 1_555 1_555
C29 C28 1.418 1_555 1_555
C30 C25 1.377 1_555 1_555
C31 P2 1.834 1_555 1_555
C32 C31 1.379 1_555 1_555
C33 C32 1.418 1_555 1_555
C34 C33 1.337 1_555 1_555
C35 C34 1.397 1_555 1_555
C36 C31 1.394 1_555 1_555
Na2 O1 2.346 1_555 1_555
O1 C37 1.438 1_555 1_555
C37 C38 1.503 1_555 1_555
C38 C39 1.519 1_555 1_555
C39 C40 1.456 1_555 1_555
C40 O1 1.398 1_555 1_555
O2 Na2 2.387 1_555 1_555
C41 O2 1.444 1_555 1_555
C42 C41 1.557 1_555 1_555
C44 C42 1.557 1_555 1_555
C45 O2 1.417 1_555 1_555
O3 Na2 2.365 1_555 1_555
C46 O3 1.366 1_555 1_555
C47 C46 1.388 1_555 1_555
C48 C47 1.207 1_555 1_555
C49 O3 1.414 1_555 1_555
O4 Na2 2.360 1_555 1_555
C50 O4 1.399 1_555 1_555
C51 C50 1.416 1_555 1_555
C52 C51 1.330 1_555 1_555
C53 O4 1.423 1_555 1_555
O5 Na2 2.364 1_555 1_555
C54 O5 1.419 1_555 1_555
C55 C54 1.525 1_555 1_555
C56 C55 1.452 1_555 1_555
C57 O5 1.462 1_555 1_555
O6 Na2 2.372 1_555 1_555
C58 O6 1.464 1_555 1_555
C59 C58 1.444 1_555 1_555
C60 C59 1.518 1_555 1_555
C61 O6 1.455 1_555 1_555
O7 C62 1.191 1_555 1_555
C62 C63 1.493 1_555 1_555
C63 C64 1.433 1_555 1_555
C64 C65 1.404 1_555 1_555
C65 O7 1.278 1_555 1_555
O8 C66 1.406 1_555 1_555
C66 C67 1.520 1_555 1_555
C67 C68 1.518 1_555 1_555
C68 C69 1.520 1_555 1_555
C69 O8 1.404 1_555 1_555
H2 C1 0.960 1_555 1_555
H3 C1 0.959 1_555 1_555
H4 C2 0.961 1_555 1_555
H5 C2 0.959 1_555 1_555
H6 C2 0.961 1_555 1_555
H7 C3 0.960 1_555 1_555
H8 C3 0.960 1_555 1_555
H9 C3 0.959 1_555 1_555
H10 C4 0.959 1_555 1_555
H11 C4 0.961 1_555 1_555
H12 C4 0.961 1_555 1_555
H13 C5 0.961 1_555 1_555
H14 C5 0.960 1_555 1_555
H15 C5 0.959 1_555 1_555
H16 C6 0.960 1_555 1_555
H17 C6 0.962 1_555 1_555
H18 C6 0.960 1_555 1_555
H19 C8 0.960 1_555 1_555
H20 C9 0.961 1_555 1_555
H21 C10 0.960 1_555 1_555
H22 C11 0.961 1_555 1_555
H23 C12 0.961 1_555 1_555
H24 C14 0.961 1_555 1_555
H25 C15 0.960 1_555 1_555
H26 C16 0.960 1_555 1_555
H27 C17 0.961 1_555 1_555
H28 C18 0.960 1_555 1_555
H29 C19 0.960 1_555 1_555
H30 C19 0.959 1_555 1_555
H31 C19 0.961 1_555 1_555
H32 C20 0.961 1_555 1_555
H33 C20 0.960 1_555 1_555
H34 C20 0.958 1_555 1_555
H35 C21 0.961 1_555 1_555
H36 C21 0.960 1_555 1_555
H37 C21 0.960 1_555 1_555
H38 C22 0.961 1_555 1_555
H39 C22 0.960 1_555 1_555
H40 C22 0.960 1_555 1_555
H41 C23 0.961 1_555 1_555
H42 C23 0.960 1_555 1_555
H43 C23 0.959 1_555 1_555
H44 C24 0.959 1_555 1_555
H45 C24 0.960 1_555 1_555
H46 C24 0.960 1_555 1_555
H47 C26 0.960 1_555 1_555
H48 C27 0.960 1_555 1_555
H49 C28 0.960 1_555 1_555
H50 C29 0.960 1_555 1_555
H51 C30 0.961 1_555 1_555
H52 C32 0.960 1_555 1_555
H53 C33 0.960 1_555 1_555
H54 C34 0.960 1_555 1_555
H55 C35 0.959 1_555 1_555
H56 C36 0.960 1_555 1_555
H57 C37 0.959 1_555 1_555
H58 C37 0.960 1_555 1_555
H59 C38 0.960 1_555 1_555
H60 C38 0.960 1_555 1_555
H61 C39 0.960 1_555 1_555
H62 C39 0.961 1_555 1_555
H63 C40 0.961 1_555 1_555
H64 C40 0.960 1_555 1_555
H65 C41 0.960 1_555 1_555
H66 C41 0.960 1_555 1_555
H69 C42 0.960 1_555 1_555
H70 C42 0.960 1_555 1_555
H73 C44 0.959 1_555 1_555
H74 C44 0.960 1_555 1_555
H77 C45 0.961 1_555 1_555
H78 C45 0.961 1_555 1_555
H79 C46 0.960 1_555 1_555
H80 C46 0.959 1_555 1_555
H81 C47 0.961 1_555 1_555
H82 C47 0.960 1_555 1_555
H83 C48 0.960 1_555 1_555
H84 C48 0.960 1_555 1_555
H85 C49 0.960 1_555 1_555
H86 C49 0.961 1_555 1_555
H87 C50 0.959 1_555 1_555
H88 C50 0.960 1_555 1_555
H89 C51 0.960 1_555 1_555
H90 C51 0.960 1_555 1_555
H91 C52 0.960 1_555 1_555
H92 C52 0.960 1_555 1_555
H93 C53 0.959 1_555 1_555
H94 C53 0.961 1_555 1_555
H95 C54 0.961 1_555 1_555
H96 C54 0.961 1_555 1_555
H97 C55 0.961 1_555 1_555
H98 C55 0.960 1_555 1_555
H99 C56 0.961 1_555 1_555
H100 C56 0.960 1_555 1_555
H101 C57 0.960 1_555 1_555
H102 C57 0.960 1_555 1_555
H103 C58 0.960 1_555 1_555
H104 C58 0.959 1_555 1_555
H105 C59 0.959 1_555 1_555
H106 C59 0.960 1_555 1_555
H107 C60 0.959 1_555 1_555
H108 C60 0.960 1_555 1_555
H109 C61 0.960 1_555 1_555
H110 C61 0.960 1_555 1_555
H111 C62 0.959 1_555 1_555
H112 C62 0.961 1_555 1_555
H113 C63 0.960 1_555 1_555
H114 C63 0.961 1_555 1_555
H115 C64 0.959 1_555 1_555
H116 C64 0.961 1_555 1_555
H117 C65 0.961 1_555 1_555
H118 C65 0.959 1_555 1_555
P1 N2 1.573 1_555 1_555
C11 C12 1.365 1_555 1_555
C17 C18 1.377 1_555 1_555
P2 N4 1.577 1_555 1_555
C29 C30 1.374 1_555 1_555
C35 C36 1.393 1_555 1_555
C44 C45 1.476 1_555 1_555
C48 C49 1.540 1_555 1_555
C52 C53 1.477 1_555 1_555
C56 C57 1.438 1_555 1_555
C60 C61 1.334 1_555 1_555
#END

data_CSD_CIF_PEYLIO
_audit_creation_date 1994-05-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEYLIO
_chemical_formula_sum 'C32 H86 Li2 N4 Si6'
_chemical_formula_moiety
;
C12 H32 Li1 N4 1+,C20 H54 Li1 Si6 1-
;
_journal_coden_Cambridge 186
_journal_year 1993
_journal_page_first 3259
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"A.G.Avent"
"C.Eaborn"
"P.B.Hitchcock"
"G.A.Lawless"
"P.D.Lickiss"
"M.Mallien"
"J.D.Smith"
"A.D.Webb"
"B.Wrackmeyer"
_chemical_name_systematic
;
bis(N,N,N',N'-Tetramethylethylenediamine)-lithium 
bis(tris(trimethylsilyl)methyl)-lithium
;
_cell_volume   4899.153
_exptl_crystal_density_diffrn 0.96
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
The anion is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.093
_refine_ls_wR_factor_gt 0.093
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'I b a 2'
_symmetry_Int_Tables_number 45
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2+z
3 1/2-x,1/2+y,z
4 -x,y,1/2+z
5 1/2+x,1/2-y,z
6 x,-y,1/2+z
7 -x,-y,z
8 1/2-x,1/2-y,1/2+z
_cell_length_a 19.252(2)
_cell_length_b 14.006(2)
_cell_length_c 18.169(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Li 1.14
N 0.77
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.3888(3) 0.1451(4) 0.0611(4)
Si2 Si 0.3394(3) -0.0589(5) 0.0339(4)
Si3 Si 0.3724(4) 0.0703(5) -0.0993(4)
Si4? Si 0.6260(3) -0.0723(6) 0.0887(4)
Si5? Si 0.6605(3) 0.0580(4) -0.0396(3)
Si6? Si 0.6054(3) -0.1445(5) -0.0715(5)
Li1 Li 0.5000(1) 0.00000 0.00290
C1 C 0.3895(4) 0.0425(6) -0.0036(9)
C2 C 0.2996(7) 0.1644(9) 0.0956(7)
C3 C 0.4482(8) 0.1258(10) 0.1371(8)
C4 C 0.4277(6) 0.2620(8) -0.0228(16)
C5 C 0.3704(6) -0.1793(7) -0.0049(13)
C6 C 0.2418(5) -0.0535(7) -0.0096(12)
C7 C 0.3396(8) -0.0557(12) 0.1371(7)
C8 C 0.3029(6) 0.1819(11) -0.1204(9)
C9 C 0.4531(6) 0.1287(11) -0.1517(8)
C10 C 0.3479(9) -0.0546(12) -0.1603(8)
Li2 Li 0.50000 0.50000 0.2536(15)
N1 N 0.4188(5) 0.5726(11) 0.1793(7)
N2 N 0.4167(5) 0.4294(6) 0.2994(5)
C11 C 0.3562(7) 0.4797(12) 0.2845(7)
C12 C 0.3568(6) 0.5079(14) 0.205(1)
C13 C 0.4220(8) 0.5583(12) 0.1000(7)
C14 C 0.4218(9) 0.6791(11) 0.2156(13)
C15 C 0.4040(7) 0.3317(9) 0.2822(8)
C16 C 0.4232(12) 0.4101(14) 0.3836(10)
C1F C 0.6105(4) -0.0425(6) -0.0036(9)
Si1F Si 0.6112(3) -0.1451(4) 0.0611(4)
Si2F Si 0.6606(3) 0.0589(5) 0.0339(4)
Si3F Si 0.6276(4) -0.0703(5) -0.0993(4)
C2F C 0.7004(7) -0.1644(9) 0.0956(7)
C3F C 0.5518(8) -0.1258(10) 0.1371(8)
C5F C 0.6296(6) 0.1793(7) -0.0049(13)
C6F C 0.7582(5) 0.0535(7) -0.0096(12)
C7F C 0.6604(8) 0.0557(12) 0.1371(7)
C8F C 0.6971(6) -0.1819(11) -0.1204(9)
C9F C 0.5469(6) -0.1287(11) -0.1517(8)
C10F C 0.6521(9) 0.0546(12) -0.1603(8)
N1F N 0.5812(5) 0.4274(11) 0.1793(7)
N2F N 0.5833(5) 0.5706(6) 0.2994(5)
C12F C 0.6432(6) 0.4921(14) 0.205(1)
C13F C 0.5780(8) 0.4417(12) 0.1000(7)
C14F C 0.5782(9) 0.3209(11) 0.2156(13)
C11F C 0.6438(7) 0.5203(12) 0.2845(7)
C15F C 0.5960(7) 0.6683(9) 0.2822(8)
C16F C 0.5768(12) 0.5899(14) 0.3836(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 C1 1.857 1_555 1_555
Si2 C1 1.847 1_555 1_555
Si3 C1 1.812 1_555 1_555
Li1 C1 2.212 1_555 1_555
C2 Si1 1.848 1_555 1_555
C3 Si1 1.813 1_555 1_555
C5 Si2 1.923 1_555 1_555
C6 Si2 2.040 1_555 1_555
C7 Si2 1.876 1_555 1_555
C8 Si3 2.093 1_555 1_555
C9 Si3 1.997 1_555 1_555
C10 Si3 2.124 1_555 1_555
Li2 N1 2.302 1_555 1_555
N1 C12 1.570 1_555 1_555
N2 Li2 2.060 1_555 1_555
C11 N2 1.388 1_555 1_555
C12 C11 1.498 1_555 1_555
C13 N1 1.456 1_555 1_555
C14 N1 1.632 1_555 1_555
C15 N2 1.425 1_555 1_555
C16 N2 1.559 1_555 1_555
C1F Li1 2.212 1_555 1_555
Si1F C1F 1.857 1_555 1_555
Si2F C1F 1.847 1_555 1_555
Si3F C1F 1.812 1_555 1_555
C2F Si1F 1.848 1_555 1_555
C3F Si1F 1.813 1_555 1_555
C5F Si2F 1.923 1_555 1_555
C6F Si2F 2.040 1_555 1_555
C7F Si2F 1.876 1_555 1_555
C8F Si3F 2.093 1_555 1_555
C9F Si3F 1.997 1_555 1_555
C10F Si3F 2.124 1_555 1_555
N1F Li2 2.302 1_555 1_555
N2F Li2 2.060 1_555 1_555
C12F N1F 1.570 1_555 1_555
C13F N1F 1.456 1_555 1_555
C14F N1F 1.632 1_555 1_555
C11F N2F 1.388 1_555 1_555
C15F N2F 1.425 1_555 1_555
C16F N2F 1.559 1_555 1_555
C12F C11F 1.498 1_555 1_555
#END

data_CSD_CIF_PEZPAL
_audit_creation_date 1994-05-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEZPAL
_chemical_formula_sum 'C20 H40 K1 Na1 O10'
_chemical_formula_moiety
;
C20 H40 K1 O10 1+,Na1 1-
;
_journal_coden_Cambridge 4
_journal_volume 115
_journal_year 1993
_journal_page_first 9542
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"J.L.Eglin"
"S.Z.Huang"
"L.E.H.McMills"
"J.L.Dye"
_chemical_name_systematic
;
1,4,7,10,13,16-Hexaoxacyclo-octadecane-1,4,7,10-tetra-oxacyclododecane-potassi
um sodide
;
_cell_volume   3172.372
_diffrn_ambient_temperature 210
_refine_special_details
;
The 12-crown-4 moeity is disordered with two C atoms having respective 
occupancies of 0.65,0.35,0.525 and 0.475, whilst the remainder have 
occupancies of 0.5.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.047
_refine_ls_wR_factor_gt 0.047
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 x,1/2-y,z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-1/2-z
7 -x,-1/2+y,-z
8 -1/2+x,y,-1/2-z
_cell_length_a 13.735(5)
_cell_length_b 13.679(5)
_cell_length_c 16.885(7)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.06
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.3937(1) 0.25000 0.3461(1)
Na1 Na 0.1075(3) 0.75000 0.3607(2)
O1 O 0.5717(3) 0.25000 0.4411(3)
O2 O 0.5031(3) 0.0676(3) 0.3843(3)
O3 O 0.4254(3) 0.0780(4) 0.2334(3)
O4 O 0.3477(4) 0.25000 0.1738(4)
O5 O 0.2159(3) 0.3523(3) 0.3411(2)
O6 O 0.3009(3) 0.3535(4) 0.4933(3)
C1 C 0.5696(5) 0.1625(6) 0.4872(4)
C2 C 0.5828(5) 0.0782(6) 0.4337(5)
C3 C 0.5177(7) -0.0069(6) 0.3266(5)
C4 C 0.4322(7) -0.0113(7) 0.2744(6)
C5 C 0.3474(7) 0.0772(8) 0.1795(6)
C6 C 0.3578(6) 0.162(1) 0.1289(5)
C7 C 0.16550 0.39470 0.39620
C8? C 0.20980 0.43940 0.40620
C9 C 0.22250 0.39750 0.48870
C10? C 0.23950 0.06430 0.43660
C11 C 0.29670 0.27380 0.56610
C12? C 0.24750 0.17310 0.54850
C13 C 0.14200 0.28060 0.29740
C14? C 0.13460 0.18390 0.34360
H1 H 0.618(4) 0.169(4) 0.527(3)
H2 H 0.509(4) 0.159(3) 0.516(2)
H3 H 0.594(4) 0.029(4) 0.462(4)
H4 H 0.648(4) 0.075(4) 0.398(3)
H5 H 0.586(4) 0.006(4) 0.299(3)
H6 H 0.530(4) -0.068(4) 0.350(3)
H7 H 0.367(5) -0.033(5) 0.297(4)
H8 H 0.450(4) -0.063(5) 0.236(4)
H9 H 0.344(6) 0.022(5) 0.160(4)
H10 H 0.269(6) 0.074(5) 0.212(4)
H11 H 0.313(3) 0.175(4) 0.095(3)
H12 H 0.418(4) 0.171(4) 0.103(3)
H13? H 0.25990 0.48570 0.39620
H14 H 0.14820 0.47070 0.40250
H15 H 0.17080 0.35330 0.49950
H16 H 0.22150 0.44910 0.52630
H17? H 0.36180 0.26110 0.58210
H18 H 0.26210 0.30320 0.60860
H19 H 0.07960 0.31040 0.29480
H20? H 0.16470 0.26780 0.24530
O2B O 0.5031(3) 0.4324(3) 0.3843(3)
C2B C 0.5828(5) 0.4218(6) 0.4337(5)
C1B C 0.5696(5) 0.3375(6) 0.4872(4)
H1B H 0.618(4) 0.331(4) 0.527(3)
H2B H 0.509(4) 0.341(3) 0.516(2)
H3B H 0.594(4) 0.471(4) 0.462(4)
H4B H 0.648(4) 0.425(4) 0.398(3)
C3B C 0.5177(7) 0.5069(6) 0.3266(5)
C4B C 0.4322(7) 0.5113(7) 0.2744(6)
O3B O 0.4254(3) 0.4220(4) 0.2334(3)
O5B O 0.2159(3) 0.1477(3) 0.3411(2)
C7B C 0.16550 0.10530 0.39620
C9B C 0.22250 0.10250 0.48870
O6B O 0.3009(3) 0.1465(4) 0.4933(3)
C11B C 0.29670 0.22620 0.56610
H18B H 0.26210 0.19680 0.60860
H15B H 0.17080 0.14670 0.49950
H16B H 0.22150 0.05090 0.52630
H14B H 0.14820 0.02930 0.40250
C13B C 0.14200 0.21940 0.29740
H19B H 0.07960 0.18960 0.29480
C6B C 0.3578(6) 0.338(1) 0.1289(5)
C5B C 0.3474(7) 0.4228(8) 0.1795(6)
H9B H 0.344(6) 0.478(5) 0.160(4)
H10B H 0.269(6) 0.426(5) 0.212(4)
H11B H 0.313(3) 0.325(4) 0.095(3)
H12B H 0.418(4) 0.329(4) 0.103(3)
H7B H 0.367(5) 0.533(5) 0.297(4)
H8B H 0.450(4) 0.563(5) 0.236(4)
H5B H 0.586(4) 0.494(4) 0.299(3)
H6B H 0.530(4) 0.568(4) 0.350(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 2.924 1_555 1_555
O1 C1 1.428 1_555 1_555
O2 K1 2.983 1_555 1_555
O3 K1 3.057 1_555 1_555
O4 K1 2.977 1_555 1_555
O5 K1 2.816 1_555 1_555
O6 K1 3.132 1_555 1_555
C1 C2 1.476 1_555 1_555
C2 O2 1.384 1_555 1_555
C3 O2 1.424 1_555 1_555
C4 O3 1.407 1_555 1_555
C5 O3 1.406 1_555 1_555
C6 O4 1.429 1_555 1_555
C7 O5 1.297 1_555 1_555
C9 O6 1.236 1_555 1_555
C11 O6 1.644 1_555 1_555
C13 O5 1.593 1_555 1_555
H1 C1 0.949 1_555 1_555
H2 C1 0.965 1_555 1_555
H3 C2 0.840 1_555 1_555
H4 C2 1.080 1_555 1_555
H5 C3 1.062 1_555 1_555
H6 C3 0.940 1_555 1_555
H7 C4 1.018 1_555 1_555
H8 C4 0.990 1_555 1_555
H9 C5 0.825 1_555 1_555
H10 C5 1.209 1_555 1_555
H11 C6 0.859 1_555 1_555
H12 C6 0.943 1_555 1_555
H14 C7 1.072 1_555 1_555
H15 C9 0.950 1_555 1_555
H16 C9 0.949 1_555 1_555
H18 C11 0.950 1_555 1_555
H19 C13 0.950 1_555 1_555
O2B K1 2.983 1_555 1_555
C2B O2B 1.384 1_555 1_555
C1B O1 1.428 1_555 1_555
H1B C1B 0.949 1_555 1_555
H2B C1B 0.965 1_555 1_555
H3B C2B 0.840 1_555 1_555
H4B C2B 1.080 1_555 1_555
C3B O2B 1.424 1_555 1_555
C4B C3B 1.470 1_555 1_555
O3B K1 3.057 1_555 1_555
O5B K1 2.816 1_555 1_555
C7B O5B 1.297 1_555 1_555
C9B C7B 1.748 1_555 1_555
O6B K1 3.132 1_555 1_555
C11B C11 0.651 1_555 1_555
H18B C11B 0.950 1_555 1_555
H15B C9B 0.950 1_555 1_555
H16B C9B 0.949 1_555 1_555
H14B C7B 1.072 1_555 1_555
C13B C13 0.837 1_555 1_555
H19B C13B 0.950 1_555 1_555
C6B O4 1.429 1_555 1_555
C5B O3B 1.406 1_555 1_555
H9B C5B 0.825 1_555 1_555
H10B C5B 1.209 1_555 1_555
H11B C6B 0.859 1_555 1_555
H12B C6B 0.943 1_555 1_555
H7B C4B 1.018 1_555 1_555
H8B C4B 0.990 1_555 1_555
H5B C3B 1.062 1_555 1_555
H6B C3B 0.940 1_555 1_555
C3 C4 1.470 1_555 1_555
C5 C6 1.448 1_555 1_555
C7 C9 1.748 1_555 1_555
C2B C1B 1.476 1_555 1_555
C4B O3B 1.407 1_555 1_555
O5B C13B 1.593 1_555 1_555
C9B O6B 1.236 1_555 1_555
O6B C11B 1.644 1_555 1_555
C6B C5B 1.448 1_555 1_555
#END

data_CSD_CIF_PEZPEP
_audit_creation_date 1994-05-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEZPEP
_chemical_formula_sum 'C20 H40 K2 O10'
_chemical_formula_moiety
;
C20 H40 K1 O10 1+,K1 1-
;
_journal_coden_Cambridge 4
_journal_volume 115
_journal_year 1993
_journal_page_first 9542
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"J.L.Eglin"
"S.Z.Huang"
"L.E.H.McMills"
"J.L.Dye"
_chemical_name_systematic
;
1,4,7,10,13,16-Hexaoxacyclo-octadecane-1,4,7,10-tetraoxacyclododecane-potassiu
m potasside
;
_cell_volume   3315.784
_exptl_crystal_colour 'red'
_diffrn_ambient_temperature 210
_refine_special_details
;
The 12-crown-4 moeity is disordered with occupancies of 0.5.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.037
_refine_ls_wR_factor_gt 0.037
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_Int_Tables_number 62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2+z
3 x,1/2-y,z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-1/2-z
7 -x,-1/2+y,-z
8 -1/2+x,y,-1/2-z
_cell_length_a 13.795(26)
_cell_length_b 14.090(24)
_cell_length_c 17.059(15)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.06
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.3927(1) 0.25000 0.3507(1)
K2 K 0.1054(2) 0.75000 0.3550(2)
O1 O 0.5705(4) 0.25000 0.4441(4)
O2 O 0.5024(3) 0.0741(3) 0.3888(3)
O3 O 0.4232(3) 0.0827(4) 0.2387(3)
O4 O 0.3444(5) 0.25000 0.1796(4)
O5 O 0.2148(3) 0.3489(3) 0.3472(3)
O6 O 0.3033(3) 0.3484(4) 0.4985(3)
C1 C 0.5683(6) 0.1659(6) 0.4904(4)
C2 C 0.5830(6) 0.0842(6) 0.4384(5)
C3 C 0.5175(7) 0.0034(6) 0.3316(6)
C4 C 0.4312(7) -0.0031(6) 0.2797(6)
C5 C 0.3450(6) 0.0845(8) 0.1834(5)
C6 C 0.3535(6) 0.1686(8) 0.1335(5)
C7? C 0.156(1) 0.390(1) 0.3979(8)
C8 C 0.222(1) 0.424(1) 0.4152(7)
C9 C 0.227(1) 0.383(1) 0.5053(9)
C10? C 0.243(1) 0.424(1) 0.4553(7)
C11 C 0.3044(9) 0.276(1) 0.5692(6)
C12? C 0.244(1) 0.325(1) 0.5531(7)
C13 C 0.1425(7) 0.2810(8) 0.3047(5)
C14? C 0.130(1) 0.315(1) 0.3564(7)
H1 H 0.61750 0.16790 0.52890
H2 H 0.50640 0.16090 0.51570
H3 H 0.58980 0.02760 0.46850
H4 H 0.63910 0.09330 0.40740
H5 H 0.57240 0.01910 0.30160
H6 H 0.52630 -0.05560 0.35700
H7 H 0.37370 -0.01300 0.30940
H8 H 0.43880 -0.05340 0.24310
H9 H 0.34740 0.02800 0.15160
H10 H 0.28440 0.08540 0.21010
H11 H 0.30540 0.16710 0.09410
H12 H 0.41630 0.16770 0.10910
H13 H 0.22560 0.48310 0.39050
H14 H 0.15340 0.42190 0.43850
H15? H 0.18950 0.45990 0.48040
H16? H 0.28170 0.48300 0.43190
H17? H 0.37050 0.26300 0.59210
H18? H 0.26950 0.29850 0.61910
H19 H 0.07240 0.29790 0.30720
H20? H 0.15490 0.26510 0.25170
O2B O 0.5024(3) 0.4259(3) 0.3888(3)
C2B C 0.5830(6) 0.4158(6) 0.4384(5)
C1B C 0.5683(6) 0.3341(6) 0.4904(4)
H1B H 0.61750 0.33210 0.52890
H2B H 0.50640 0.33910 0.51570
H3B H 0.58980 0.47240 0.46850
H4B H 0.63910 0.40670 0.40740
C3B C 0.5175(7) 0.4966(6) 0.3316(6)
C4B C 0.4312(7) 0.5031(6) 0.2797(6)
O3B O 0.4232(3) 0.4173(4) 0.2387(3)
O5B O 0.2148(3) 0.1511(3) 0.3472(3)
C8B C 0.222(1) 0.076(1) 0.4152(7)
C9B C 0.227(1) 0.117(1) 0.5053(9)
O6B O 0.3033(3) 0.1516(4) 0.4985(3)
C11B C 0.3044(9) 0.224(1) 0.5692(6)
H13B H 0.22560 0.01690 0.39050
H14B H 0.15340 0.07810 0.43850
C13B C 0.1425(7) 0.2190(8) 0.3047(5)
H19B H 0.07240 0.20210 0.30720
C6B C 0.3535(6) 0.3314(8) 0.1335(5)
C5B C 0.3450(6) 0.4155(8) 0.1834(5)
H9B H 0.34740 0.47200 0.15160
H10B H 0.28440 0.41460 0.21010
H11B H 0.30540 0.33290 0.09410
H12B H 0.41630 0.33230 0.10910
H7B H 0.37370 0.51300 0.30940
H8B H 0.43880 0.55340 0.24310
H5B H 0.57240 0.48090 0.30160
H6B H 0.52630 0.55560 0.35700
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 2.925 1_555 1_555
O1 C1 1.424 1_555 1_555
O2 K1 2.976 1_555 1_555
O3 K1 3.063 1_555 1_555
O4 K1 2.994 1_555 1_555
O5 K1 2.823 1_555 1_555
O6 K1 3.131 1_555 1_555
C1 C2 1.467 1_555 1_555
C2 O2 1.404 1_555 1_555
C3 O2 1.410 1_555 1_555
C4 O3 1.401 1_555 1_555
C5 O3 1.433 1_555 1_555
C6 O4 1.396 1_555 1_555
C8 O5 1.573 1_555 1_555
C9 O6 1.166 1_555 1_555
C11 O6 1.580 1_555 1_555
C13 O5 1.561 1_555 1_555
H1 C1 0.945 1_555 1_555
H2 C1 0.959 1_555 1_555
H3 C2 0.953 1_555 1_555
H4 C2 0.946 1_555 1_555
H5 C3 0.940 1_555 1_555
H6 C3 0.945 1_555 1_555
H7 C4 0.951 1_555 1_555
H8 C4 0.950 1_555 1_555
H9 C5 0.964 1_555 1_555
H10 C5 0.952 1_555 1_555
H11 C6 0.945 1_555 1_555
H12 C6 0.961 1_555 1_555
H13 C8 0.935 1_555 1_555
H14 C8 1.027 1_555 1_555
H19 C13 0.997 1_555 1_555
O2B K1 2.976 1_555 1_555
C2B O2B 1.404 1_555 1_555
C1B O1 1.424 1_555 1_555
H1B C1B 0.945 1_555 1_555
H2B C1B 0.959 1_555 1_555
H3B C2B 0.953 1_555 1_555
H4B C2B 0.946 1_555 1_555
C3B O2B 1.410 1_555 1_555
C4B C3B 1.486 1_555 1_555
O3B K1 3.063 1_555 1_555
O5B K1 2.823 1_555 1_555
C8B O5B 1.573 1_555 1_555
C9B C8B 1.643 1_555 1_555
O6B K1 3.131 1_555 1_555
C11B C11 0.733 1_555 1_555
H13B C8B 0.935 1_555 1_555
H14B C8B 1.027 1_555 1_555
C13B C13 0.874 1_555 1_555
H19B C13B 0.997 1_555 1_555
C6B O4 1.396 1_555 1_555
C5B O3B 1.433 1_555 1_555
H9B C5B 0.964 1_555 1_555
H10B C5B 0.952 1_555 1_555
H11B C6B 0.945 1_555 1_555
H12B C6B 0.961 1_555 1_555
H7B C4B 0.951 1_555 1_555
H8B C4B 0.950 1_555 1_555
H5B C3B 0.940 1_555 1_555
H6B C3B 0.945 1_555 1_555
C3 C4 1.486 1_555 1_555
C5 C6 1.464 1_555 1_555
C8 C9 1.643 1_555 1_555
C2B C1B 1.467 1_555 1_555
C4B O3B 1.401 1_555 1_555
O5B C13B 1.561 1_555 1_555
C9B O6B 1.166 1_555 1_555
O6B C11B 1.580 1_555 1_555
C6B C5B 1.464 1_555 1_555
#END

data_CSD_CIF_PEZPIT
_audit_creation_date 1994-05-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEZPIT
_chemical_formula_sum 'C32 H64 K2 O16'
_chemical_formula_moiety
;
C20 H40 K1 O10 1+,K1 1-,C12 H24 O6
;
_journal_coden_Cambridge 4
_journal_volume 115
_journal_year 1993
_journal_page_first 9542
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"J.L.Eglin"
"S.Z.Huang"
"L.E.H.McMills"
"J.L.Dye"
_chemical_name_systematic
;
1,4,7,10,13,16-Hexaoxacyclo-octadecane-1,4,7,10-tetraoxacyclododecane-potassiu
m potasside 1,4,7,10,13,17-hexaoxacylo-octadecane
;
_cell_volume   4852.812
_diffrn_ambient_temperature 210
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.055
_refine_ls_wR_factor_gt 0.055
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 15.857(8)
_cell_length_b 21.059(13)
_cell_length_c 14.535(7)
_cell_angle_alpha 90
_cell_angle_beta 88.898(40)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.10
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.7421(2) 0.8037(1) 0.1583(2)
K2 K 0.2423(3) 0.6308(2) -0.0050(3)
O1 O 0.8504(5) 0.8595(3) 0.3074(5)
O2 O 0.6729(5) 0.8643(3) 0.3443(5)
O3 O 0.5600(4) 0.7977(3) 0.2351(5)
O4 O 0.6264(5) 0.6842(3) 0.1624(5)
O5 O 0.8003(4) 0.6701(3) 0.1230(5)
O6 O 0.9087(5) 0.7487(3) 0.2239(5)
O7 O 0.7071(5) 0.9315(4) 0.1219(5)
O8 O 0.8669(5) 0.8827(3) 0.0676(6)
O9 O 0.8029(5) 0.7949(4) -0.0491(6)
O10 O 0.6371(6) 0.8369(4) 0.0057(5)
O11 O 0.3756(5) 0.9106(3) 0.0558(5)
O12 O 0.4691(4) 0.9903(3) 0.1840(5)
O13 O 0.5579(5) 1.1023(3) 0.1273(5)
O14 O 0.8871(5) 1.0983(3) 0.0738(5)
O15 O 0.9169(5) 1.0729(4) -0.1203(5)
O16 O 0.9891(5) 0.9538(4) -0.1893(5)
C1 C 0.8135(7) 0.8888(5) 0.3868(8)
C2 C 0.7278(7) 0.9155(5) 0.3625(8)
C3 C 0.5880(8) 0.8855(5) 0.3292(8)
C4 C 0.5357(8) 0.8273(5) 0.3174(8)
C5 C 0.5078(7) 0.7438(5) 0.2178(8)
C6 C 0.5453(7) 0.7099(5) 0.1377(8)
C7 C 0.6586(8) 0.6407(5) 0.0963(8)
C8 C 0.7420(7) 0.6191(5) 0.1277(8)
C9 C 0.8841(7) 0.6526(5) 0.1429(7)
C10 C 0.9375(7) 0.7110(5) 0.1483(8)
C11 C 0.9628(7) 0.8010(5) 0.2413(8)
C12 C 0.9300(7) 0.8335(5) 0.3285(8)
C13 C 0.7778(8) 0.9690(6) 0.113(1)
C14 C 0.8492(9) 0.9462(6) 0.079(1)
C15 C 0.899(1) 0.8711(8) -0.0189(8)
C16 C 0.861(1) 0.8348(7) -0.0795(9)
C17 C 0.7311(9) 0.7940(7) -0.106(1)
C18 C 0.6554(9) 0.817(1) -0.076(1)
C19 C 0.604(1) 0.8995(6) 0.020(1)
C20 C 0.6429(9) 0.9432(7) 0.0624(9)
C21 C 0.3816(8) 0.9002(6) 0.1510(8)
C22 C 0.3889(7) 0.9632(6) 0.2007(8)
C23 C 0.4843(8) 1.0435(5) 0.2429(8)
C24 C 0.5665(8) 1.0736(5) 0.2135(7)
C25 C 0.6309(7) 1.1325(5) 0.0940(8)
C26 C 0.3768(8) 0.8526(5) 0.0050(8)
C27 C 0.8719(8) 1.1411(5) 0.0017(9)
C28 C 0.8471(7) 1.1074(6) -0.0847(8)
C29 C 0.8907(8) 1.0401(6) -0.2005(9)
C30 C 0.9687(9) 1.0085(6) -0.2431(9)
C31 C 1.0627(8) 0.9238(6) -0.2232(8)
C32 C 0.9082(7) 1.1277(5) 0.1594(8)
H1 H 0.84800 0.92300 0.40700
H2 H 0.80600 0.85900 0.43500
H3 H 0.70500 0.94100 0.41000
H4 H 0.73500 0.94000 0.30800
H5 H 0.58600 0.91100 0.27500
H6 H 0.56900 0.91000 0.38100
H7 H 0.54300 0.79900 0.36800
H8 H 0.47800 0.84000 0.31500
H9 H 0.45200 0.75700 0.20500
H10 H 0.50700 0.71600 0.26900
H11 H 0.51000 0.67600 0.11900
H12 H 0.55200 0.73900 0.08800
H13 H 0.66600 0.66100 0.03900
H14 H 0.62100 0.60600 0.09000
H15 H 0.73600 0.60500 0.18900
H16 H 0.76300 0.58500 0.09000
H17 H 0.90500 0.62500 0.09600
H18 H 0.88600 0.63200 0.20100
H19 H 0.99500 0.70000 0.15600
H20 H 0.93200 0.73400 0.09300
H21 H 0.96500 0.83000 0.19100
H22 H 1.01700 0.78400 0.25200
H23 H 0.92500 0.80400 0.37800
H24 H 0.96700 0.86700 0.34500
H25 H 0.78800 0.98500 0.17300
H26 H 0.76200 1.00300 0.07400
H27 H 0.85700 0.96500 0.02000
H28 H 0.89100 0.96200 0.12000
H29 H 0.95400 0.85500 -0.01100
H30 H 0.90300 0.91100 -0.04900
H31 H 0.83600 0.86100 -0.12500
H32 H 0.90400 0.80900 -0.10800
H33 H 0.80200 1.08300 -0.07100
H34 H 0.83000 1.14100 -0.13000
H35 H 0.86800 1.06400 -0.23800
H36 H 0.85400 1.00400 -0.17900
H37 H 0.71960 0.75300 -0.11500
H38 H 0.75100 0.81400 -0.16400
H39 H 0.65300 0.85800 -0.11100
H40 H 0.61000 0.79300 -0.09800
H41 H 0.55900 0.88700 0.06500
H42 H 0.58100 0.91000 -0.03400
H43 H 0.67000 0.96600 0.01000
H44 H 0.60300 0.97100 0.09000
H45 H 0.33300 0.87700 0.17500
H46 H 0.43100 0.87700 0.16400
H47 H 0.37900 0.95700 0.26400
H48 H 0.34500 0.99000 0.17600
H49 H 0.95700 1.00000 -0.30500
H50 H 1.01600 1.03500 -0.22700
H51 H 0.33200 0.82600 0.02600
H52 H 0.42900 0.83200 0.01400
H53 H 0.44100 1.07500 0.23200
H54 H 0.48400 1.03100 0.30200
H55 H 0.60700 1.04300 0.21400
H56 H 0.58000 1.10700 0.26000
H57 H 1.05400 0.90600 -0.28200
H58 H 1.10800 0.95300 -0.22600
H59 H 0.86100 1.15000 0.18400
H60 H 0.95300 1.15600 0.15200
H61 H 0.64200 1.16900 0.13000
H62 H 0.68000 1.10300 0.10200
H63 H 0.92000 1.16500 -0.01300
H64 H 0.82700 1.17000 0.02000
C26B C 0.6232(8) 1.1474(5) -0.0050(8)
C25B C 0.3691(7) 0.8675(5) -0.0940(8)
O11B O 0.6244(5) 1.0894(3) -0.0558(5)
H51B H 0.66800 1.17400 -0.02600
H52B H 0.57100 1.16800 -0.01400
O13B O 0.4421(5) 0.8977(3) -0.1273(5)
H61B H 0.35800 0.83100 -0.13000
H62B H 0.32000 0.89700 -0.10200
C21B C 0.6184(8) 1.0998(6) -0.1510(8)
C24B C 0.4335(8) 0.9264(5) -0.2135(7)
C22B C 0.6111(7) 1.0368(6) -0.2007(8)
H45B H 0.66700 1.12300 -0.17500
H46B H 0.56900 1.12300 -0.16400
C23B C 0.5157(8) 0.9565(5) -0.2429(8)
H55B H 0.39300 0.95700 -0.21400
H56B H 0.42000 0.89300 -0.26000
O12B O 0.5309(4) 1.0097(3) -0.1840(5)
H47B H 0.62100 1.04300 -0.26400
H48B H 0.65500 1.01000 -0.17600
H53B H 0.55900 0.92500 -0.23200
H54B H 0.51600 0.96900 -0.30200
C32B C 1.0918(7) 0.8723(5) -0.1594(8)
C31B C 0.9373(8) 1.0762(6) 0.2232(8)
O14B O 1.1129(5) 0.9017(3) -0.0738(5)
H59B H 1.13900 0.85000 -0.18400
H60B H 1.04700 0.84400 -0.15200
O16B O 1.0109(5) 1.0462(4) 0.1893(5)
H57B H 0.94600 1.09400 0.28200
H58B H 0.89200 1.04700 0.22600
C27B C 1.1281(8) 0.8589(5) -0.0017(9)
C30B C 1.0313(9) 0.9915(6) 0.2431(9)
C28B C 1.1529(7) 0.8926(6) 0.0847(8)
H63B H 1.08000 0.83500 0.01300
H64B H 1.17300 0.83000 -0.02000
C29B C 1.1093(8) 0.9599(6) 0.2005(9)
H49B H 1.04300 1.00000 0.30500
H50B H 0.98400 0.96500 0.22700
O15B O 1.0831(5) 0.9271(4) 0.1203(5)
H33B H 1.19800 0.91700 0.07100
H34B H 1.17000 0.85900 0.13000
H35B H 1.13200 0.93600 0.23800
H36B H 1.14600 0.99600 0.17900
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 3.028 1_555 1_555
O1 C1 1.424 1_555 1_555
O2 K1 3.167 1_555 1_555
O3 K1 3.078 1_555 1_555
O4 K1 3.114 1_555 1_555
O5 K1 3.002 1_555 1_555
O6 K1 3.054 1_555 1_555
O7 K1 2.800 1_555 1_555
O8 K1 2.885 1_555 1_555
O9 K1 3.153 1_555 1_555
O10 K1 2.885 1_555 1_555
O11 C21 1.406 1_555 1_555
O12 C22 1.411 1_555 1_555
O13 C24 1.400 1_555 1_555
O14 C27 1.407 1_555 1_555
O15 C28 1.414 1_555 1_555
O16 C30 1.433 1_555 1_555
C1 C2 1.519 1_555 1_555
C2 O2 1.414 1_555 1_555
C3 O2 1.439 1_555 1_555
C4 O3 1.397 1_555 1_555
C5 O3 1.430 1_555 1_555
C6 O4 1.447 1_555 1_555
C7 O4 1.416 1_555 1_555
C8 O5 1.418 1_555 1_555
C9 O5 1.414 1_555 1_555
C10 O6 1.424 1_555 1_555
C11 O6 1.422 1_555 1_555
C12 O1 1.415 1_555 1_555
C13 O7 1.375 1_555 1_555
C14 O8 1.376 1_555 1_555
C15 O8 1.369 1_555 1_555
C16 O9 1.317 1_555 1_555
C17 O9 1.420 1_555 1_555
C18 O10 1.287 1_555 1_555
C19 O10 1.433 1_555 1_555
C20 O7 1.371 1_555 1_555
C21 C22 1.516 1_555 1_555
C22 H47 0.939 1_555 1_555
C23 O12 1.433 1_555 1_555
C24 C23 1.504 1_555 1_555
C25 O13 1.399 1_555 1_555
C26 O11 1.427 1_555 1_555
C27 C28 1.501 1_555 1_555
C28 H33 0.900 1_555 1_555
C29 O15 1.424 1_555 1_555
C30 C29 1.525 1_555 1_555
C31 O16 1.408 1_555 1_555
C32 O14 1.435 1_555 1_555
H1 C1 0.954 1_555 1_555
H2 C1 0.946 1_555 1_555
H3 C2 0.941 1_555 1_555
H4 C2 0.950 1_555 1_555
H5 C3 0.954 1_555 1_555
H6 C3 0.957 1_555 1_555
H7 C4 0.955 1_555 1_555
H8 C4 0.955 1_555 1_555
H9 C5 0.949 1_555 1_555
H10 C5 0.947 1_555 1_555
H11 C6 0.950 1_555 1_555
H12 C6 0.952 1_555 1_555
H13 C7 0.941 1_555 1_555
H14 C7 0.949 1_555 1_555
H15 C8 0.942 1_555 1_555
H16 C8 0.959 1_555 1_555
H17 C9 0.951 1_555 1_555
H18 C9 0.950 1_555 1_555
H19 C10 0.949 1_555 1_555
H20 C10 0.944 1_555 1_555
H21 C11 0.953 1_555 1_555
H22 C11 0.947 1_555 1_555
H23 C12 0.953 1_555 1_555
H24 C12 0.951 1_555 1_555
H25 C13 0.952 1_555 1_555
H26 C13 0.950 1_555 1_555
H27 C14 0.950 1_555 1_555
H28 C14 0.959 1_555 1_555
H29 C15 0.945 1_555 1_555
H30 C15 0.949 1_555 1_555
H31 C16 0.953 1_555 1_555
H32 C16 0.960 1_555 1_555
H34 C28 1.007 1_555 1_555
H35 C29 0.829 1_555 1_555
H36 C29 1.004 1_555 1_555
H37 C17 0.893 1_555 1_555
H38 C17 0.989 1_555 1_555
H39 C18 1.003 1_555 1_555
H40 C18 0.941 1_555 1_555
H41 C19 0.994 1_555 1_555
H42 C19 0.899 1_555 1_555
H43 C20 0.991 1_555 1_555
H44 C20 0.946 1_555 1_555
H45 C21 0.972 1_555 1_555
H46 C21 0.945 1_555 1_555
H48 C22 0.970 1_555 1_555
H49 C30 0.939 1_555 1_555
H50 C30 0.967 1_555 1_555
H51 C26 0.950 1_555 1_555
H52 C26 0.946 1_555 1_555
H53 C23 0.970 1_555 1_555
H54 C23 0.898 1_555 1_555
H55 C24 0.910 1_555 1_555
H56 C24 1.001 1_555 1_555
H57 C31 0.946 1_555 1_555
H58 C31 0.946 1_555 1_555
H59 C32 0.948 1_555 1_555
H60 C32 0.932 1_555 1_555
H61 C25 0.948 1_555 1_555
H62 C25 1.005 1_555 1_555
H63 C27 0.935 1_555 1_555
H64 C27 0.970 1_555 1_555
C26B C25 1.480 1_555 1_555
C25B C26 1.480 1_555 1_555
O11B C26B 1.427 1_555 1_555
H51B C26B 0.950 1_555 1_555
H52B C26B 0.946 1_555 1_555
O13B C25B 1.399 1_555 1_555
H61B C25B 0.948 1_555 1_555
H62B C25B 1.005 1_555 1_555
C21B O11B 1.406 1_555 1_555
C24B O13B 1.400 1_555 1_555
C22B C21B 1.516 1_555 1_555
H45B C21B 0.972 1_555 1_555
H46B C21B 0.945 1_555 1_555
C23B C24B 1.504 1_555 1_555
H55B C24B 0.910 1_555 1_555
H56B C24B 1.001 1_555 1_555
O12B C22B 1.411 1_555 1_555
H47B C22B 0.939 1_555 1_555
H48B C22B 0.970 1_555 1_555
H53B C23B 0.970 1_555 1_555
H54B C23B 0.898 1_555 1_555
C32B C31 1.505 1_555 1_555
C31B C32 1.505 1_555 1_555
O14B C32B 1.435 1_555 1_555
H59B C32B 0.948 1_555 1_555
H60B C32B 0.932 1_555 1_555
O16B C31B 1.408 1_555 1_555
H57B C31B 0.946 1_555 1_555
H58B C31B 0.946 1_555 1_555
C27B O14B 1.407 1_555 1_555
C30B O16B 1.433 1_555 1_555
C28B C27B 1.501 1_555 1_555
H63B C27B 0.935 1_555 1_555
H64B C27B 0.970 1_555 1_555
C29B C30B 1.525 1_555 1_555
H49B C30B 0.939 1_555 1_555
H50B C30B 0.967 1_555 1_555
O15B C28B 1.414 1_555 1_555
H33B C28B 0.900 1_555 1_555
H34B C28B 1.007 1_555 1_555
H35B C29B 0.829 1_555 1_555
H36B C29B 1.004 1_555 1_555
C3 C4 1.492 1_555 1_555
C5 C6 1.481 1_555 1_555
C7 C8 1.479 1_555 1_555
C9 C10 1.496 1_555 1_555
C11 C12 1.523 1_555 1_555
C13 C14 1.317 1_555 1_555
C15 C16 1.320 1_555 1_555
C17 C18 1.358 1_555 1_555
C19 C20 1.274 1_555 1_555
C23B O12B 1.433 1_555 1_555
C29B O15B 1.424 1_555 1_555
#END

data_CSD_CIF_QOMCOK
_audit_creation_date 2001-08-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QOMCOK
_database_code_depnum_ccdc_archive 'CCDC 164839'
_chemical_formula_sum 'C54 H112 B20 Li4 O7 Si2'
_chemical_formula_moiety
;
C16 H32 Li1 O4 1+,C34 H72 B20 Li3 O2 Si2 1-,C4 H8 O1
;
_journal_coden_Cambridge 579
_journal_volume 20
_journal_year 2001
_journal_page_first 2359
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"Guofu Zi"
"Qingchuan Yang"
"T.C.W.Mak"
"Zuowei Xie"
_chemical_name_systematic
;
tetrakis(Tetrahydrofuran-O)-lithium 
bis(μ₂-η⁵,η⁵-(1-(2,3,4,5-tetramethyl-cyclopentadienyl)dimethylsilyl)-
1,2-dicarbadodecaboran-2-yl)-bis(tetrahydrofuran-O)-tri-lithium 
tetrahydrofuran solvate
;
_cell_volume   7407.788
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.052
_exptl_crystal_description 'block'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1092
_refine_ls_wR_factor_gt 0.1092
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C c'
_symmetry_Int_Tables_number 9
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
3 1/2+x,1/2+y,z
4 1/2+x,1/2-y,1/2+z
_cell_length_a 38.213(8)
_cell_length_b 10.460(2)
_cell_length_c 18.533(4)
_cell_angle_alpha 90
_cell_angle_beta 90.00(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.73
H 0.23
B 0.83
Li 1.37
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.27764(3) 0.95134(10) 0.41826(5)
Si2 Si 0.17372(2) 1.55084(10) 0.30471(5)
Li1 Li 0.30502(18) 1.2178(6) 0.5021(4)
Li2 Li 0.14795(15) 1.2825(6) 0.2236(3)
Li3 Li 0.22383(15) 1.2451(6) 0.3704(3)
O1 O 0.31345(8) 1.3331(3) 0.58394(15)
O2 O 0.13688(7) 1.1692(3) 0.14052(15)
C1 C 0.31824(8) 0.9260(3) 0.47345(17)
C2 C 0.33433(7) 1.0463(3) 0.51434(12)
B1 B 0.35487(10) 0.9933(5) 0.44465(19)
H1 H 0.35740 1.04440 0.39300
B2 B 0.34916(9) 0.8136(3) 0.4583(2)
H2 H 0.34800 0.74540 0.41320
B3 B 0.32304(10) 0.7889(5) 0.5287(2)
H3 H 0.30360 0.71140 0.53130
B4 B 0.31400(9) 0.9443(3) 0.56505(18)
H4 H 0.28940 0.97220 0.59140
B5 B 0.37750(12) 1.0333(3) 0.5282(2)
H5 H 0.39470 1.11760 0.53150
B6 B 0.39003(11) 0.8920(4) 0.4854(3)
H6 H 0.41520 0.88290 0.45710
B7 B 0.36852(8) 0.7607(3) 0.53476(15)
H7 H 0.38010 0.66480 0.53910
B8 B 0.34558(11) 0.8321(2) 0.6000(2)
H8 H 0.34110 0.77800 0.65000
B9 B 0.35187(12) 0.9907(3) 0.5998(3)
H9 H 0.35220 1.04310 0.65130
B10 B 0.38785(14) 0.8934(2) 0.5807(3)
H10 H 0.41130 0.88410 0.61480
C3 C 0.13275(8) 1.5881(3) 0.24339(14)
C4 C 0.11395(10) 1.4424(4) 0.2022(2)
B11 B 0.09266(9) 1.5296(4) 0.2753(2)
H11 H 0.08900 1.48120 0.32750
B12 B 0.10158(12) 1.6972(5) 0.2772(3)
H12 H 0.10300 1.75320 0.32730
B13 B 0.12870(13) 1.7211(4) 0.1994(3)
H13 H 0.14730 1.80120 0.20080
B14 B 0.13648(16) 1.5684(5) 0.15809(17)
H14 H 0.16220 1.55390 0.13270
B15 B 0.06872(8) 1.4808(3) 0.20025(16)
H15 H 0.04820 1.40740 0.20470
B16 B 0.06191(11) 1.6376(4) 0.2382(3)
H16 H 0.03730 1.66630 0.26440
B17 B 0.08372(13) 1.7473(6) 0.1874(3)
H17 H 0.07410 1.84500 0.17810
B18 B 0.10462(13) 1.6563(6) 0.1127(3)
H18 H 0.10840 1.69190 0.05740
B19 B 0.09429(11) 1.4858(5) 0.12725(19)
H19 H 0.09140 1.41520 0.08370
B20 B 0.06452(13) 1.6087(3) 0.1468(2)
H20 H 0.04130 1.61990 0.11230
C5 C 0.26743(9) 1.1274(3) 0.4269(2)
C6 C 0.24483(9) 1.1893(4) 0.47586(17)
C7 C 0.24995(8) 1.3327(3) 0.47000(17)
C8 C 0.27297(8) 1.3413(3) 0.41033(18)
C9 C 0.28303(9) 1.2181(4) 0.38065(19)
C10 C 0.22161(9) 1.1368(4) 0.5314(3)
H21 H 0.19840 1.12800 0.51210
H22 H 0.22110 1.19350 0.57210
H23 H 0.23010 1.05460 0.54630
C11 C 0.23521(10) 1.4348(3) 0.5084(2)
H24 H 0.21460 1.46420 0.48390
H25 H 0.25190 1.50330 0.51160
H26 H 0.22910 1.40680 0.55610
C12 C 0.28417(11) 1.4712(4) 0.3794(3)
H27 H 0.26790 1.49690 0.34260
H28 H 0.30720 1.46400 0.35890
H29 H 0.28440 1.53380 0.41720
C13 C 0.30707(9) 1.2204(4) 0.31885(19)
H30 H 0.29380 1.22170 0.27480
H31 H 0.32160 1.14550 0.31990
H32 H 0.32150 1.29540 0.32140
C14 C 0.24065(10) 0.8383(4) 0.4560(3)
H33 H 0.23380 0.86670 0.50320
H34 H 0.24940 0.75230 0.45900
H35 H 0.22080 0.84070 0.42430
C15 C 0.28913(10) 0.8916(4) 0.3254(2)
H36 H 0.30690 0.94520 0.30490
H37 H 0.26870 0.89380 0.29530
H38 H 0.29760 0.80540 0.32870
C16 C 0.30144(13) 1.2965(5) 0.6597(2)
H39 H 0.27630 1.30540 0.66540
H40 H 0.30850 1.21030 0.67250
C17 C 0.32073(18) 1.3931(9) 0.7011(5)
H41 H 0.30420 1.45600 0.71910
H42 H 0.33140 1.35200 0.74260
C18 C 0.34230(17) 1.4455(6) 0.6690(3)
H43 H 0.36410 1.43750 0.69550
H44 H 0.33640 1.53570 0.66750
C19 C 0.34965(15) 1.3937(6) 0.5802(4)
H45 H 0.35170 1.46240 0.54530
H46 H 0.36860 1.33280 0.57530
C20 C 0.18586(7) 1.3807(3) 0.30530(17)
C21 C 0.16646(8) 1.2719(3) 0.33861(18)
C22 C 0.17582(9) 1.1550(4) 0.3088(2)
C23 C 0.20101(9) 1.1932(3) 0.2537(2)
C24 C 0.20510(8) 1.3145(4) 0.2487(2)
C25 C 0.14350(11) 1.3005(4) 0.4072(2)
H47 H 0.11950 1.31020 0.39310
H48 H 0.15150 1.37790 0.42960
H49 H 0.14550 1.23090 0.44070
C26 C 0.16406(11) 1.0233(4) 0.3357(2)
H50 H 0.14470 0.99400 0.30710
H51 H 0.15700 1.02940 0.38530
H52 H 0.18310 0.96390 0.33160
C27 C 0.21975(10) 1.0907(4) 0.2039(2)
H53 H 0.20690 1.08170 0.15970
H54 H 0.22050 1.00990 0.22840
H55 H 0.24320 1.11860 0.19350
C28 C 0.22888(10) 1.3817(4) 0.19119(19)
H56 H 0.21590 1.39350 0.14740
H57 H 0.24900 1.32950 0.18180
H58 H 0.23630 1.46340 0.20920
C29 C 0.16601(12) 1.6147(5) 0.3975(3)
H59 H 0.18600 1.59670 0.42730
H60 H 0.14570 1.57470 0.41790
H61 H 0.16240 1.70540 0.39520
C30 C 0.20848(9) 1.6520(4) 0.2671(3)
H62 H 0.22960 1.64050 0.29460
H63 H 0.20140 1.74000 0.26930
H64 H 0.21270 1.62840 0.21780
C31 C 0.15064(12) 1.1718(6) 0.0757(3)
H65 H 0.17030 1.11330 0.07430
H66 H 0.15950 1.25710 0.06640
C32 C 0.12406(12) 1.1343(4) 0.0135(2)
H67 H 0.13430 1.07850 -0.02260
H68 H 0.11320 1.20790 -0.00920
C33 C 0.09808(14) 1.0599(5) 0.0689(3)
H69 H 0.07460 1.09520 0.06700
H70 H 0.09710 0.96930 0.05790
C34 C 0.11347(15) 1.0813(5) 0.1361(2)
H71 H 0.09500 1.10190 0.17000
H72 H 0.12400 1.00170 0.15190
Li4 Li -0.0089(2) 0.9233(8) 0.4660(6)
O3 O -0.01713(9) 1.0185(4) 0.5565(2)
C35 C -0.0453(2) 1.0023(5) 0.6006(2)
H73 H -0.04390 0.91640 0.62010
H74 H -0.06600 1.00520 0.57040
C36 C -0.05166(7) 1.0924(4) 0.6640(2)
H75 H -0.04910 1.05370 0.71130
H76 H -0.07280 1.14350 0.66050
C37 C -0.01841(9) 1.1566(4) 0.6341(4)
C38 C 0.00696(8) 1.0429(4) 0.6259(3)
O4 O -0.05315(9) 0.9151(4) 0.41497(19)
C39 C -0.05807(15) 0.8575(7) 0.3550(3)
H77 H -0.04340 0.78180 0.35360
H78 H -0.05070 0.91320 0.31600
C40 C -0.0923(3) 0.8221(5) 0.3437(2)
H79 H -0.09900 0.82610 0.29330
H80 H -0.09770 0.73840 0.36340
C41 C -0.10643(16) 0.9209(7) 0.3843(5)
H81 H -0.13010 0.89710 0.39730
H82 H -0.10800 0.99570 0.35360
C42 C -0.08864(19) 0.9574(5) 0.4488(2)
H83 H -0.09540 0.90770 0.49070
H84 H -0.08990 1.04830 0.45890
O5 O 0.00190(8) 0.7526(3) 0.4768(2)
C43 C 0.0307(2) 0.6690(9) 0.4523(7)
H85 H 0.03540 0.69120 0.40240
H86 H 0.05130 0.69270 0.47980
C44 C 0.0282(2) 0.5440(8) 0.4552(5)
H87 H 0.04720 0.50660 0.48290
H88 H 0.02770 0.50620 0.40740
C45 C -0.00652(13) 0.5299(5) 0.4932(4)
H89 H -0.00640 0.46340 0.52970
H90 H -0.02590 0.51740 0.46020
C46 C -0.0053(2) 0.6752(6) 0.5277(4)
H91 H -0.02780 0.69660 0.54890
H92 H 0.01240 0.68000 0.56510
O6 O 0.02364(9) 1.0246(4) 0.4119(3)
C47 C 0.0321(3) 1.1336(5) 0.4517(3)
H93 H 0.05150 1.12190 0.48470
H94 H 0.01230 1.17300 0.47560
C48 C 0.0421(3) 1.1960(14) 0.3810(7)
H95 H 0.02170 1.24500 0.36630
H96 H 0.06000 1.25800 0.39290
C49 C 0.0529(2) 1.1393(8) 0.3235(4)
H97 H 0.07710 1.15890 0.31180
H98 H 0.03800 1.15420 0.28200
C50 C 0.04769(17) 0.9923(5) 0.3598(2)
H99 H 0.03840 0.93150 0.32530
H100 H 0.06920 0.95960 0.38030
O7 O -0.06842(15) 1.4829(7) 0.2824(3)
C51 C -0.08488(9) 1.3254(6) 0.2667(5)
H101 H -0.09010 1.28490 0.31260
H102 H -0.10640 1.33050 0.23920
C52 C -0.06364(14) 1.2610(7) 0.2339(3)
H103 H -0.07380 1.21820 0.19250
H104 H -0.05190 1.19930 0.26460
C53 C -0.0391(2) 1.3762(11) 0.2118(5)
H105 H -0.01770 1.34600 0.18920
H106 H -0.05100 1.43430 0.17920
C54 C -0.03209(11) 1.4350(7) 0.2783(6)
H107 H -0.01470 1.50240 0.27520
H108 H -0.02620 1.37500 0.31630
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 C1 1.877 1_555 1_555
Si2 C3 1.973 1_555 1_555
Li1 O1 1.964 1_555 1_555
Li2 O2 1.989 1_555 1_555
Li3 C5 2.321 1_555 1_555
O1 C16 1.526 1_555 1_555
O2 C31 1.312 1_555 1_555
C1 C2 1.592 1_555 1_555
C2 Li1 2.127 1_555 1_555
B1 C1 1.655 1_555 1_555
H1 B1 1.101 1_555 1_555
B2 C1 1.690 1_555 1_555
H2 B2 1.100 1_555 1_555
B3 C1 1.772 1_555 1_555
H3 B3 1.101 1_555 1_555
B4 C1 1.716 1_555 1_555
H4 B4 1.099 1_555 1_555
B5 C2 1.675 1_555 1_555
H5 B5 1.101 1_555 1_555
B6 B1 1.870 1_555 1_555
H6 B6 1.100 1_555 1_555
B7 B2 1.692 1_555 1_555
H7 B7 1.099 1_555 1_555
B8 B3 1.641 1_555 1_555
H8 B8 1.099 1_555 1_555
B9 C2 1.815 1_555 1_555
H9 B9 1.101 1_555 1_555
B10 B5 1.801 1_555 1_555
H10 B10 1.101 1_555 1_555
C3 C4 1.850 1_555 1_555
C4 Li2 2.155 1_555 1_555
B11 C3 1.752 1_555 1_555
H11 B11 1.101 1_555 1_555
B12 C3 1.765 1_555 1_555
H12 B12 1.099 1_555 1_555
B13 C3 1.620 1_555 1_555
H13 B13 1.099 1_555 1_555
B14 C3 1.601 1_555 1_555
H14 B14 1.100 1_555 1_555
B15 C4 1.775 1_555 1_555
H15 B15 1.101 1_555 1_555
B16 B11 1.769 1_555 1_555
H16 B16 1.100 1_555 1_555
B17 B12 1.874 1_555 1_555
H17 B17 1.100 1_555 1_555
B18 B13 1.972 1_555 1_555
H18 B18 1.100 1_555 1_555
B19 C4 1.643 1_555 1_555
H19 B19 1.100 1_555 1_555
B20 B15 1.672 1_555 1_555
H20 B20 1.100 1_555 1_555
C5 Si1 1.889 1_555 1_555
C6 Li1 2.370 1_555 1_555
C7 Li1 2.495 1_555 1_555
C8 Li1 2.462 1_555 1_555
C9 Li1 2.403 1_555 1_555
C10 C6 1.466 1_555 1_555
H21 C10 0.961 1_555 1_555
H22 C10 0.960 1_555 1_555
H23 C10 0.960 1_555 1_555
C11 C7 1.402 1_555 1_555
H24 C11 0.960 1_555 1_555
H25 C11 0.961 1_555 1_555
H26 C11 0.960 1_555 1_555
C12 C8 1.536 1_555 1_555
H27 C12 0.961 1_555 1_555
H28 C12 0.962 1_555 1_555
H29 C12 0.959 1_555 1_555
C13 C9 1.468 1_555 1_555
H30 C13 0.961 1_555 1_555
H31 C13 0.960 1_555 1_555
H32 C13 0.960 1_555 1_555
C14 Si1 1.971 1_555 1_555
H33 C14 0.960 1_555 1_555
H34 C14 0.961 1_555 1_555
H35 C14 0.960 1_555 1_555
C15 Si1 1.883 1_555 1_555
H36 C15 0.959 1_555 1_555
H37 C15 0.960 1_555 1_555
H38 C15 0.960 1_555 1_555
C16 H39 0.971 1_555 1_555
H40 C16 0.971 1_555 1_555
C17 C16 1.467 1_555 1_555
H41 C17 0.971 1_555 1_555
H42 C17 0.971 1_555 1_555
C18 C17 1.155 1_555 1_555
H43 C18 0.971 1_555 1_555
H44 C18 0.970 1_555 1_555
C19 O1 1.523 1_555 1_555
H45 C19 0.970 1_555 1_555
H46 C19 0.969 1_555 1_555
C20 Si2 1.839 1_555 1_555
C21 Li2 2.249 1_555 1_555
C22 Li2 2.325 1_555 1_555
C23 Li2 2.301 1_555 1_555
C24 Li2 2.258 1_555 1_555
C25 C21 1.573 1_555 1_555
H47 C25 0.959 1_555 1_555
H48 C25 0.960 1_555 1_555
H49 C25 0.960 1_555 1_555
C26 C22 1.532 1_555 1_555
H50 C26 0.960 1_555 1_555
H51 C26 0.960 1_555 1_555
H52 C26 0.960 1_555 1_555
C27 C23 1.586 1_555 1_555
H53 C27 0.960 1_555 1_555
H54 C27 0.960 1_555 1_555
H55 C27 0.962 1_555 1_555
C28 C24 1.567 1_555 1_555
H56 C28 0.959 1_555 1_555
H57 C28 0.959 1_555 1_555
H58 C28 0.960 1_555 1_555
C29 Si2 1.868 1_555 1_555
H59 C29 0.961 1_555 1_555
H60 C29 0.959 1_555 1_555
H61 C29 0.960 1_555 1_555
C30 Si2 1.836 1_555 1_555
H62 C30 0.962 1_555 1_555
H63 C30 0.960 1_555 1_555
H64 C30 0.960 1_555 1_555
C31 H65 0.969 1_555 1_555
H66 C31 0.970 1_555 1_555
C32 C31 1.586 1_555 1_555
H67 C32 0.970 1_555 1_555
H68 C32 0.971 1_555 1_555
C33 C32 1.626 1_555 1_555
H69 C33 0.971 1_555 1_555
H70 C33 0.970 1_555 1_555
C34 O2 1.285 1_555 1_555
H71 C34 0.969 1_555 1_555
H72 C34 0.970 1_555 1_555
Li4 O3 1.976 1_555 1_555
O3 C35 1.362 1_555 1_555
C35 H73 0.970 1_555 1_555
H74 C35 0.969 1_555 1_555
C36 C35 1.526 1_555 1_555
H75 C36 0.971 1_555 1_555
H76 C36 0.971 1_555 1_555
C37 C36 1.540 1_555 1_555
C38 O3 1.602 1_555 1_555
O4 Li4 1.939 1_555 1_555
C39 O4 1.278 1_555 1_555
H77 C39 0.971 1_555 1_555
H78 C39 0.970 1_555 1_555
C40 C39 1.375 1_555 1_555
H79 C40 0.969 1_555 1_555
H80 C40 0.971 1_555 1_555
C41 C40 1.388 1_555 1_555
H81 C41 0.969 1_555 1_555
H82 C41 0.969 1_555 1_555
C42 O4 1.558 1_555 1_555
H83 C42 0.970 1_555 1_555
H84 C42 0.970 1_555 1_555
O5 Li4 1.843 1_555 1_555
C43 O5 1.477 1_555 1_555
H85 C43 0.970 1_555 1_555
H86 C43 0.970 1_555 1_555
C44 C43 1.312 1_555 1_555
H87 C44 0.971 1_555 1_555
H88 C44 0.970 1_555 1_555
C45 C44 1.509 1_555 1_555
H89 C45 0.970 1_555 1_555
H90 C45 0.969 1_555 1_555
C46 O5 1.273 1_555 1_555
H91 C46 0.971 1_555 1_555
H92 C46 0.970 1_555 1_555
O6 Li4 1.917 1_555 1_555
C47 O6 1.396 1_555 1_555
H93 C47 0.969 1_555 1_555
H94 C47 0.969 1_555 1_555
C48 C47 1.513 1_555 1_555
H95 C48 0.972 1_555 1_555
H96 C48 0.968 1_555 1_555
C49 C48 1.288 1_555 1_555
H97 C49 0.972 1_555 1_555
H98 C49 0.970 1_555 1_555
C50 O6 1.375 1_555 1_555
H99 C50 0.969 1_555 1_555
H100 C50 0.968 1_555 1_555
O7 C51 1.787 1_555 1_555
C51 H101 0.971 1_555 1_555
H102 C51 0.969 1_555 1_555
C52 C51 1.217 1_555 1_555
H103 C52 0.969 1_555 1_555
H104 C52 0.970 1_555 1_555
C53 C52 1.581 1_555 1_555
H105 C53 0.972 1_555 1_555
H106 C53 0.970 1_555 1_555
C54 O7 1.478 1_555 1_555
H107 C54 0.971 1_555 1_555
H108 C54 0.970 1_555 1_555
Li1 C5 2.214 1_555 1_555
Li2 C20 2.334 1_555 1_555
Li3 C6 2.192 1_555 1_555
Li3 C7 2.290 1_555 1_555
Li3 C8 2.255 1_555 1_555
Li3 C9 2.288 1_555 1_555
Li3 C20 2.361 1_555 1_555
Li3 C21 2.287 1_555 1_555
Li3 C22 2.357 1_555 1_555
Li3 C23 2.394 1_555 1_555
Li3 C24 2.475 1_555 1_555
C2 B1 1.610 1_555 1_555
C2 B4 1.620 1_555 1_555
B1 B2 1.909 1_555 1_555
B1 B5 1.822 1_555 1_555
B2 B3 1.663 1_555 1_555
B2 B6 1.834 1_555 1_555
B3 B4 1.793 1_555 1_555
B3 B7 1.766 1_555 1_555
B4 B8 1.804 1_555 1_555
B4 B9 1.657 1_555 1_555
B5 B6 1.744 1_555 1_555
B5 B9 1.708 1_555 1_555
B6 B7 1.844 1_555 1_555
B6 B10 1.768 1_555 1_555
B7 B8 1.670 1_555 1_555
B7 B10 1.788 1_555 1_555
B8 B9 1.676 1_555 1_555
B8 B10 1.774 1_555 1_555
B9 B10 1.747 1_555 1_555
C4 B11 1.825 1_555 1_555
C4 B14 1.774 1_555 1_555
B11 B12 1.786 1_555 1_555
B11 B15 1.741 1_555 1_555
B12 B13 1.793 1_555 1_555
B12 B16 1.791 1_555 1_555
B13 B14 1.796 1_555 1_555
B13 B17 1.755 1_555 1_555
B14 B18 1.742 1_555 1_555
B14 B19 1.916 1_555 1_555
B15 B16 1.803 1_555 1_555
B15 B19 1.670 1_555 1_555
B16 B17 1.702 1_555 1_555
B16 B20 1.724 1_555 1_555
B17 B18 1.860 1_555 1_555
B17 B20 1.791 1_555 1_555
B18 B19 1.846 1_555 1_555
B18 B20 1.731 1_555 1_555
B19 B20 1.754 1_555 1_555
C5 C6 1.410 1_555 1_555
C5 C9 1.411 1_555 1_555
C6 C7 1.517 1_555 1_555
C7 C8 1.416 1_555 1_555
C8 C9 1.453 1_555 1_555
C18 C19 1.755 1_555 1_555
C20 C21 1.492 1_555 1_555
C20 C24 1.456 1_555 1_555
C21 C22 1.389 1_555 1_555
C22 C23 1.459 1_555 1_555
C23 C24 1.282 1_555 1_555
C33 C34 1.395 1_555 1_555
C37 C38 1.542 1_555 1_555
C41 C42 1.427 1_555 1_555
C45 C46 1.650 1_555 1_555
C49 C50 1.690 1_555 1_555
C53 C54 1.403 1_555 1_555
#END

data_CSD_CIF_QUGCAY
_audit_creation_date 2015-06-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QUGCAY
_database_code_depnum_ccdc_archive 'CCDC 1048216'
_chemical_formula_sum 'C16 H14 Co1 N8 Na1 O1'
_chemical_formula_moiety
;
(C6 H2 Co1 N6 Na1 O1 2-)n,2(C5 H6 N1 1+)
;
_journal_coden_Cambridge 179
_journal_volume 54
_journal_year 2015
_journal_page_first 6206
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"Chao Shi"
"Xi Zhang"
"Ying Cai"
"Ye-Feng Yao"
"Wen Zhang"
_chemical_name_systematic
;
catena-[bis(pyridinium) tetrakis(cyano)-dicyano-aqua-cobalt-sodium]
;
_cell_volume    939.079
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.472
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 133
_refine_special_details
;
C4,C4',C5,C5',C6',N6 disordered by symmetry over two configurations with 
occupancy 0.50.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0675
_refine_ls_wR_factor_gt 0.0675
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P m m n'
_symmetry_Int_Tables_number 59
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 -x,1/2+y,-z
4 1/2+x,-y,-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-z
7 x,-1/2-y,z
8 -1/2-x,y,z
_cell_length_a 11.127(8)
_cell_length_b 8.763(6)
_cell_length_c 9.631(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
N 0.68
Na 1.66
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.75000 0.75000 0.65408(11)
Na1 Na 0.75000 0.25000 0.3133(3)
N1 N 0.75000 0.4938(6) 0.4378(5)
C1 C 0.75000 0.5947(7) 0.5165(6)
C2 C 0.5797(5) 0.75000 0.6604(6)
N2 N 0.4766(4) 0.75000 0.6715(5)
O1 O 0.75000 0.25000 0.0707(7)
N3 N 0.75000 0.9944(7) 0.8796(6)
C3 C 0.75000 0.9038(7) 0.7937(6)
H1 H 0.75040 0.16920 0.00460
C4? C 0.5303(14) 0.8844(16) 0.187(2)
C5? C 0.471(3) 0.830(3) 0.308(3)
C6? C 0.5834(10) 0.7762(18) 0.1000(12)
C7? C 0.5794(13) 0.8773(18) 0.1356(14)
N4? N 0.5223(10) 0.9199(12) 0.2526(13)
C8? C 0.470(4) 0.823(4) 0.339(4)
H1A H 0.74960 0.33080 0.00460
N1A N 0.75000 0.0062(6) 0.4378(5)
C1A C 0.75000 -0.0947(7) 0.5165(6)
C2A C 0.9203(5) 0.75000 0.6604(6)
N2A N 1.0234(4) 0.75000 0.6715(5)
N3A N 0.75000 0.5056(7) 0.8796(6)
C3A C 0.75000 0.5962(7) 0.7937(6)
Co1* Co 0.75000 -0.25000 0.65408(11)
Na1B Na 0.25000 0.75000 0.6867(3)
Na1B* Na 1.25000 0.75000 0.6867(3)
C1A* C 0.75000 0.9053(7) 0.5165(6)
N2B N 0.5234(4) 0.25000 0.3285(5)
N2C N 0.9766(4) 0.25000 0.3285(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 C1 1.899 1_555 1_555
Na1 N1 2.450 1_555 1_555
N1 C1 1.165 1_555 1_555
C2 Co1 1.896 1_555 1_555
N2 C2 1.152 1_555 1_555
O1 Na1 2.336 1_555 1_555
N3 C3 1.147 1_555 1_555
C3 Co1 1.904 1_555 1_555
H1 O1 0.952 1_555 1_555
H1A O1 0.952 1_555 1_555
N1A Na1 2.450 1_555 1_555
C1A N1A 1.165 1_555 1_555
C2A Co1 1.896 1_555 1_555
N2A C2A 1.152 1_555 1_555
N3A C3A 1.147 1_555 1_555
C3A Co1 1.904 1_555 1_555
Co1* C1A 1.899 1_555 1_555
Na1B N2 2.526 1_555 1_555
Na1B* N2A 2.526 1_555 1_555
C1A* Co1 1.899 1_555 1_555
N2B Na1 2.526 1_555 1_555
N2C Na1 2.526 1_555 1_555
#END

data_CSD_CIF_REGCAH
_audit_creation_date 2001-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REGCAH
_chemical_formula_sum 'C16 H32 K1 Na1 O8'
_chemical_formula_moiety
;
C16 H32 K1 O8 1+,Na1 1-
;
_journal_coden_Cambridge 211
_journal_volume 46
_journal_year 1998
_journal_page_first 13
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"R.H.Huang"
"S.Z.Huang"
"J.L.Dye"
_chemical_name_systematic
;
bis(12-Crown-4)-potassium sodide
;
_cell_volume   2589.443
_exptl_special_details
;
air- and moisture-sensitive

;
_exptl_crystal_preparation 'dimethyl ether'
_diffrn_ambient_temperature 213
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.0527(25)
_cell_length_b 15.3311(34)
_cell_length_c 15.3115(36)
_cell_angle_alpha 90
_cell_angle_beta 93.59(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.72
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K -0.00375(5) 0.24205(4) 0.51658(4)
Na1 Na 0.5036(1) 0.5392(1) 0.25341(9)
O1 O -0.1239(2) 0.0844(1) 0.5275(1)
O2 O -0.0829(2) 0.1593(1) 0.3634(1)
O3 O -0.1907(2) 0.3163(1) 0.4169(1)
O4 O -0.2337(2) 0.2407(1) 0.5799(1)
O5 O 0.2267(2) 0.1816(1) 0.5590(1)
O6 O 0.1906(2) 0.3262(1) 0.4465(1)
O7 O 0.0552(2) 0.4083(1) 0.5746(1)
O8 O 0.0907(2) 0.2623(1) 0.6861(1)
C1 C -0.1727(3) 0.0452(2) 0.4495(2)
C2 C -0.0927(3) 0.0666(2) 0.3796(2)
C3 C -0.1823(3) 0.1958(2) 0.3141(2)
C4 C -0.1807(3) 0.2909(2) 0.3269(2)
C5 C -0.3096(3) 0.3120(2) 0.4447(2)
C6 C -0.3014(3) 0.3140(2) 0.5410(2)
C7 C -0.2981(3) 0.1618(2) 0.5804(2)
C8 C -0.2098(3) 0.0898(2) 0.5956(2)
C9 C 0.3064(3) 0.2031(2) 0.4906(2)
C10 C 0.3092(3) 0.2996(2) 0.4729(2)
C11 C 0.1713(3) 0.4192(2) 0.4516(2)
C12 C 0.1577(3) 0.4494(2) 0.5435(2)
C13 C 0.0504(3) 0.4119(2) 0.6683(2)
C14 C 0.1293(3) 0.3450(2) 0.7146(2)
C15 C 0.1797(3) 0.1946(2) 0.7054(2)
C16 C 0.2790(3) 0.1961(2) 0.6441(2)
H1 H -0.253(3) 0.066(2) 0.435(2)
H2 H -0.176(3) -0.016(2) 0.457(2)
H3 H -0.014(3) 0.043(2) 0.393(2)
H4 H -0.126(3) 0.040(2) 0.327(2)
H5 H -0.256(2) 0.173(2) 0.334(2)
H6 H -0.178(3) 0.182(2) 0.254(2)
H7 H -0.105(3) 0.312(2) 0.308(2)
H8 H -0.245(3) 0.317(2) 0.292(2)
H9 H -0.347(3) 0.259(2) 0.425(2)
H10 H -0.355(3) 0.360(2) 0.422(2)
H11 H -0.261(3) 0.366(2) 0.560(2)
H12 H -0.381(2) 0.315(2) 0.561(2)
H13 H -0.342(3) 0.154(2) 0.526(2)
H14 H -0.353(3) 0.162(2) 0.626(2)
H15 H -0.167(2) 0.098(2) 0.651(2)
H16 H -0.254(3) 0.036(2) 0.597(2)
H17 H 0.279(3) 0.174(2) 0.439(2)
H18 H 0.386(3) 0.184(2) 0.508(2)
H19 H 0.337(2) 0.330(2) 0.525(2)
H20 H 0.362(3) 0.311(2) 0.428(2)
H21 H 0.099(3) 0.434(2) 0.417(2)
H22 H 0.238(2) 0.449(2) 0.429(2)
H23 H 0.228(2) 0.433(2) 0.578(2)
H24 H 0.148(3) 0.511(2) 0.545(2)
H25 H -0.030(2) 0.402(2) 0.683(2)
H26 H 0.076(3) 0.468(2) 0.688(2)
H27 H 0.211(2) 0.354(2) 0.701(2)
H28 H 0.124(3) 0.350(2) 0.776(2)
H29 H 0.139(3) 0.140(2) 0.699(2)
H30 H 0.213(3) 0.200(2) 0.764(2)
H31 H 0.317(3) 0.251(2) 0.648(2)
H32 H 0.336(3) 0.152(2) 0.659(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 2.768 1_555 1_555
O1 C1 1.413 1_555 1_555
O2 K1 2.760 1_555 1_555
O3 K1 2.739 1_555 1_555
O4 K1 2.776 1_555 1_555
O5 K1 2.750 1_555 1_555
O6 K1 2.778 1_555 1_555
O7 K1 2.764 1_555 1_555
O8 K1 2.754 1_555 1_555
C1 C2 1.467 1_555 1_555
C2 O2 1.448 1_555 1_555
C3 O2 1.409 1_555 1_555
C4 O3 1.443 1_555 1_555
C5 O3 1.408 1_555 1_555
C6 O4 1.457 1_555 1_555
C7 O4 1.404 1_555 1_555
C8 O1 1.456 1_555 1_555
C9 O5 1.448 1_555 1_555
C10 O6 1.408 1_555 1_555
C11 O6 1.444 1_555 1_555
C12 O7 1.405 1_555 1_555
C13 O7 1.440 1_555 1_555
C14 O8 1.399 1_555 1_555
C15 O8 1.448 1_555 1_555
C16 O5 1.410 1_555 1_555
H1 C1 0.956 1_555 1_555
H2 C1 0.946 1_555 1_555
H3 C2 0.953 1_555 1_555
H4 C2 0.956 1_555 1_555
H5 C3 0.954 1_555 1_555
H6 C3 0.948 1_555 1_555
H7 C4 0.959 1_555 1_555
H8 C4 0.950 1_555 1_555
H9 C5 0.952 1_555 1_555
H10 C5 0.945 1_555 1_555
H11 C6 0.950 1_555 1_555
H12 C6 0.950 1_555 1_555
H13 C7 0.945 1_555 1_555
H14 C7 0.953 1_555 1_555
H15 C8 0.953 1_555 1_555
H16 C8 0.960 1_555 1_555
H17 C9 0.941 1_555 1_555
H18 C9 0.949 1_555 1_555
H19 C10 0.958 1_555 1_555
H20 C10 0.946 1_555 1_555
H21 C11 0.958 1_555 1_555
H22 C11 0.951 1_555 1_555
H23 C12 0.946 1_555 1_555
H24 C12 0.951 1_555 1_555
H25 C13 0.943 1_555 1_555
H26 C13 0.949 1_555 1_555
H27 C14 0.949 1_555 1_555
H28 C14 0.949 1_555 1_555
H29 C15 0.952 1_555 1_555
H30 C15 0.952 1_555 1_555
H31 C16 0.941 1_555 1_555
H32 C16 0.942 1_555 1_555
C3 C4 1.471 1_555 1_555
C5 C6 1.472 1_555 1_555
C7 C8 1.482 1_555 1_555
C9 C10 1.505 1_555 1_555
C11 C12 1.498 1_555 1_555
C13 C14 1.496 1_555 1_555
C15 C16 1.488 1_555 1_555
#END

data_CSD_CIF_REGCEL
_audit_creation_date 2001-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REGCEL
_chemical_formula_sum 'C16 H32 N2 Na2 O5'
_chemical_formula_moiety
;
C16 H32 N2 Na1 O5 1+,Na1 1-
;
_journal_coden_Cambridge 211
_journal_volume 46
_journal_year 1998
_journal_page_first 13
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"R.H.Huang"
"S.Z.Huang"
"J.L.Dye"
_chemical_name_systematic
;
(4,7,13,16,21-Pentaoxa-1,10-diazabicyclo(8.8.5)tricosane)-sodium sodide
;
_chemical_name_common
;
(2.2.1-Cryptand)-sodium sodide
;
_cell_volume   2533.197
_exptl_special_details
;
air-sensitive and moisture-sensitive

;
_exptl_crystal_preparation 'dimethyl ether/diethyl ether'
_diffrn_ambient_temperature 210
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.03
_refine_ls_wR_factor_gt 0.03
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 8.4976(36)
_cell_length_b 13.0383(59)
_cell_length_c 22.9368(93)
_cell_angle_alpha 90
_cell_angle_beta 94.567(34)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.57
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.4527(1) 0.72519(7) 0.41419(4)
Na2 Na 0.0791(2) 0.7282(1) 0.17797(5)
O1 O 0.6691(2) 0.7029(1) 0.34835(6)
O2 O 0.4372(2) 0.5578(1) 0.36617(6)
O3 O 0.4822(2) 0.6567(1) 0.51493(6)
O4 O 0.5746(2) 0.8518(1) 0.48490(7)
O5 O 0.2218(2) 0.8145(1) 0.37927(7)
N1 N 0.5230(2) 0.8987(2) 0.36338(8)
N2 N 0.2010(2) 0.6244(2) 0.43769(9)
C1 C 0.6471(3) 0.8787(2) 0.3239(1)
C2 C 0.6380(3) 0.7714(2) 0.2999(1)
C3 C 0.6816(3) 0.5979(2) 0.3308(1)
C4 C 0.5247(3) 0.5489(2) 0.3162(1)
C5 C 0.2803(3) 0.5185(2) 0.3566(1)
C6 C 0.2088(3) 0.5195(2) 0.4144(1)
C7 C 0.2002(3) 0.6247(2) 0.5015(1)
C8 C 0.3554(3) 0.5940(2) 0.5324(1)
C9 C 0.5363(4) 0.7300(2) 0.5578(1)
C10 C 0.6543(3) 0.7969(2) 0.5323(1)
C11 C 0.6732(3) 0.9229(2) 0.4582(1)
C12 C 0.5759(3) 0.9732(2) 0.4085(1)
C13 C 0.3765(3) 0.9321(2) 0.3303(1)
C14 C 0.2339(3) 0.9200(2) 0.3641(1)
C15 C 0.0867(3) 0.7935(2) 0.4100(1)
C16 C 0.0634(3) 0.6794(3) 0.4101(1)
H1 H 0.746(2) 0.887(2) 0.3452(9)
H2 H 0.636(2) 0.926(2) 0.2927(9)
H3 H 0.535(2) 0.760(2) 0.2822(9)
H4 H 0.713(3) 0.762(2) 0.2718(9)
H5 H 0.735(3) 0.561(2) 0.3621(9)
H6 H 0.742(2) 0.596(2) 0.2977(8)
H7 H 0.471(2) 0.583(2) 0.2839(9)
H8 H 0.538(2) 0.479(2) 0.3074(9)
H9 H 0.285(3) 0.451(2) 0.3426(9)
H10 H 0.220(2) 0.561(2) 0.3299(9)
H11 H 0.105(3) 0.492(2) 0.409(1)
H12 H 0.272(2) 0.479(2) 0.4411(9)
H13 H 0.120(3) 0.578(2) 0.5122(9)
H14 H 0.176(2) 0.692(2) 0.5135(9)
H15 H 0.349(3) 0.601(2) 0.573(1)
H16 H 0.376(2) 0.525(2) 0.5232(9)
H17 H 0.581(3) 0.696(2) 0.591(1)
H18 H 0.450(3) 0.771(2) 0.568(1)
H19 H 0.699(3) 0.844(2) 0.561(1)
H20 H 0.736(3) 0.756(2) 0.5182(9)
H21 H 0.761(3) 0.888(2) 0.444(1)
H22 H 0.710(3) 0.973(2) 0.4856(9)
H23 H 0.487(2) 1.005(2) 0.4232(8)
H24 H 0.639(3) 1.023(2) 0.391(1)
H25 H 0.361(3) 0.890(2) 0.2968(9)
H26 H 0.386(3) 1.001(2) 0.320(1)
H27 H 0.249(3) 0.962(2) 0.399(1)
H28 H 0.142(3) 0.942(2) 0.342(1)
H29 H -0.002(3) 0.825(2) 0.391(1)
H30 H 0.101(3) 0.818(2) 0.449(1)
H31 H -0.028(3) 0.663(2) 0.430(1)
H32 H 0.046(2) 0.657(2) 0.3707(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 O1 2.488 1_555 1_555
O1 C2 1.434 1_555 1_555
O2 Na1 2.443 1_555 1_555
O3 Na1 2.471 1_555 1_555
O4 Na1 2.482 1_555 1_555
O5 Na1 2.366 1_555 1_555
N1 Na1 2.635 1_555 1_555
N2 Na1 2.603 1_555 1_555
C1 N1 1.467 1_555 1_555
C2 C1 1.503 1_555 1_555
C3 O1 1.433 1_555 1_555
C4 O2 1.420 1_555 1_555
C5 O2 1.429 1_555 1_555
C6 N2 1.472 1_555 1_555
C7 N2 1.464 1_555 1_555
C8 O3 1.435 1_555 1_555
C9 O3 1.421 1_555 1_555
C10 O4 1.427 1_555 1_555
C11 O4 1.421 1_555 1_555
C12 N1 1.464 1_555 1_555
C13 N1 1.471 1_555 1_555
C14 O5 1.425 1_555 1_555
C15 O5 1.421 1_555 1_555
C16 N2 1.471 1_555 1_555
H1 C1 0.944 1_555 1_555
H2 C1 0.944 1_555 1_555
H3 C2 0.947 1_555 1_555
H4 C2 0.950 1_555 1_555
H5 C3 0.949 1_555 1_555
H6 C3 0.950 1_555 1_555
H7 C4 0.949 1_555 1_555
H8 C4 0.942 1_555 1_555
H9 C5 0.939 1_555 1_555
H10 C5 0.946 1_555 1_555
H11 C6 0.951 1_555 1_555
H12 C6 0.943 1_555 1_555
H13 C7 0.960 1_555 1_555
H14 C7 0.947 1_555 1_555
H15 C8 0.942 1_555 1_555
H16 C8 0.944 1_555 1_555
H17 C9 0.935 1_555 1_555
H18 C9 0.952 1_555 1_555
H19 C10 0.957 1_555 1_555
H20 C10 0.952 1_555 1_555
H21 C11 0.953 1_555 1_555
H22 C11 0.942 1_555 1_555
H23 C12 0.947 1_555 1_555
H24 C12 0.951 1_555 1_555
H25 C13 0.945 1_555 1_555
H26 C13 0.934 1_555 1_555
H27 C14 0.970 1_555 1_555
H28 C14 0.941 1_555 1_555
H29 C15 0.935 1_555 1_555
H30 C15 0.949 1_555 1_555
H31 C16 0.956 1_555 1_555
H32 C16 0.950 1_555 1_555
C3 C4 1.492 1_555 1_555
C5 C6 1.502 1_555 1_555
C7 C8 1.501 1_555 1_555
C9 C10 1.484 1_555 1_555
C11 C12 1.504 1_555 1_555
C13 C14 1.498 1_555 1_555
C15 C16 1.501 1_555 1_555
#END

data_CSD_CIF_REGCIP
_audit_creation_date 2001-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REGCIP
_chemical_formula_sum 'C13 H29 N1 Na1 O6 Rb1'
_chemical_formula_moiety
;
C13 H29 N1 O6 Rb1 1+,Na1 1-
;
_journal_coden_Cambridge 211
_journal_volume 46
_journal_year 1998
_journal_page_first 13
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"R.H.Huang"
"S.Z.Huang"
"J.L.Dye"
_chemical_name_systematic
;
(18-Crown-6)-methylamine-rubidium sodide
;
_cell_volume   2308.602
_exptl_crystal_colour 'red-bronze'
_exptl_special_details
;
air-sensitive and moisture-sensitive

;
_exptl_crystal_preparation 'methylamine/diethyl ether'
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.037
_refine_ls_wR_factor_gt 0.037
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 8.3919(61)
_cell_length_b 12.4835(84)
_cell_length_c 22.037(15)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 0.97
O 0.68
Rb 1.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb 0.2527(1) 0.41238(5) 0.60542(3)
Na1 Na 0.3309(5) 0.7628(3) 0.6570(2)
O1 O 0.5062(6) 0.2798(4) 0.5578(2)
O2 O 0.4055(6) 0.4522(3) 0.4825(2)
O3 O 0.1360(6) 0.5653(4) 0.5195(2)
O4 O -0.0976(6) 0.4667(4) 0.5881(2)
O5 O 0.0016(6) 0.2931(4) 0.6601(2)
O6 O 0.2755(6) 0.1765(4) 0.6271(2)
N1 N 0.366(1) 0.4412(6) 0.7335(3)
C1 C 0.5760(9) 0.3054(5) 0.5005(3)
C2 C 0.5676(9) 0.4243(6) 0.4910(3)
C3 C 0.391(1) 0.5657(6) 0.4755(3)
C4 C 0.2187(9) 0.5931(6) 0.4651(3)
C5 C -0.024(1) 0.6014(6) 0.5190(4)
C6 C -0.096(1) 0.5788(6) 0.5786(4)
C7 C -0.171(1) 0.4357(8) 0.6431(4)
C8 C -0.1619(9) 0.3204(8) 0.6515(4)
C9 C 0.023(1) 0.1839(7) 0.6754(3)
C10 C 0.195(1) 0.1598(6) 0.6838(3)
C11 C 0.436(1) 0.1497(6) 0.6306(3)
C12 C 0.5124(9) 0.1702(5) 0.5700(3)
C13 C 0.235(1) 0.4473(8) 0.7724(4)
H1 H 0.68520 0.28090 0.49950
H2 H 0.52170 0.26830 0.46700
H3 H 0.628(7) 0.444(4) 0.456(2)
H4 H 0.610(8) 0.460(5) 0.526(3)
H5 H 0.43(1) 0.601(7) 0.512(4)
H6 H 0.453(8) 0.588(5) 0.442(3)
H7 H 0.17840 0.55140 0.43220
H8 H 0.205(9) 0.667(6) 0.456(3)
H9 H -0.026(7) 0.676(4) 0.511(2)
H10 H -0.083(9) 0.565(5) 0.488(3)
H11 H -0.20180 0.60680 0.57950
H12 H -0.034(8) 0.613(5) 0.609(3)
H13 H -0.116(8) 0.468(5) 0.676(3)
H14 H -0.28(1) 0.456(7) 0.643(4)
H15 H -0.20510 0.28320 0.61630
H16 H -0.219(7) 0.299(5) 0.686(3)
H17 H -0.034(9) 0.169(6) 0.711(3)
H18 H -0.011(9) 0.142(6) 0.643(3)
H19 H 0.211(6) 0.089(4) 0.697(2)
H20 H 0.236(7) 0.208(4) 0.713(2)
H21 H 0.44660 0.07620 0.64110
H22 H 0.485(6) 0.194(4) 0.658(2)
H23 H 0.454(7) 0.132(4) 0.540(2)
H24 H 0.620(8) 0.149(5) 0.569(2)
H25 H 0.429(9) 0.504(6) 0.736(3)
H26 H 0.42660 0.38120 0.74510
H27 H 0.26(1) 0.456(7) 0.814(4)
H28 H 0.16050 0.50420 0.76180
H29 H 0.16760 0.38100 0.77050
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb1 O1 2.892 1_555 1_555
O1 C1 1.428 1_555 1_555
O2 Rb1 3.038 1_555 1_555
O3 Rb1 2.862 1_555 1_555
O4 Rb1 3.041 1_555 1_555
O5 Rb1 2.848 1_555 1_555
O6 Rb1 2.989 1_555 1_555
N1 Rb1 3.000 1_555 1_555
C1 C2 1.501 1_555 1_555
C2 O2 1.417 1_555 1_555
C3 O2 1.430 1_555 1_555
C4 O3 1.428 1_555 1_555
C5 O3 1.416 1_555 1_555
C6 O4 1.415 1_555 1_555
C7 O4 1.414 1_555 1_555
C8 O5 1.426 1_555 1_555
C9 O5 1.416 1_555 1_555
C10 O6 1.436 1_555 1_555
C11 O6 1.390 1_555 1_555
C12 O1 1.395 1_555 1_555
C13 N1 1.396 1_555 1_555
H1 C1 0.966 1_555 1_555
H2 C1 0.983 1_555 1_555
H3 C2 0.955 1_555 1_555
H4 C2 0.959 1_555 1_555
H5 C3 0.974 1_555 1_555
H6 C3 0.945 1_555 1_555
H7 C4 0.954 1_555 1_555
H8 C4 0.951 1_555 1_555
H9 C5 0.948 1_555 1_555
H10 C5 0.958 1_555 1_555
H11 C6 0.954 1_555 1_555
H12 C6 0.950 1_555 1_555
H13 C7 0.949 1_555 1_555
H14 C7 0.949 1_555 1_555
H15 C8 0.974 1_555 1_555
H16 C8 0.938 1_555 1_555
H17 C9 0.937 1_555 1_555
H18 C9 0.930 1_555 1_555
H19 C10 0.940 1_555 1_555
H20 C10 0.946 1_555 1_555
H21 C11 0.950 1_555 1_555
H22 C11 0.916 1_555 1_555
H23 C12 0.951 1_555 1_555
H24 C12 0.941 1_555 1_555
H25 N1 0.947 1_555 1_555
H26 N1 0.941 1_555 1_555
H27 C13 0.947 1_555 1_555
H28 C13 0.975 1_555 1_555
H29 C13 1.003 1_555 1_555
C3 C4 1.503 1_555 1_555
C5 C6 1.473 1_555 1_555
C7 C8 1.453 1_555 1_555
C9 C10 1.486 1_555 1_555
C11 C12 1.503 1_555 1_555
#END

data_CSD_CIF_REGDEM
_audit_creation_date 2001-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REGDEM
_chemical_formula_sum 'C50 H106 K1 N2 Na1 O24'
_chemical_formula_moiety
;
C14 H34 K1 N2 O6 1+,Na1 1-,3(C12 H24 O6)
;
_journal_coden_Cambridge 211
_journal_volume 46
_journal_year 1998
_journal_page_first 13
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"R.H.Huang"
"S.Z.Huang"
"J.L.Dye"
_chemical_name_systematic
;
(18-Crown-6)-bis(methylamine)-potassium sodide tris(18-crown-6)
;
_cell_volume   5018.772
_exptl_special_details
;
air- and moisture-sensitive

;
_exptl_crystal_preparation 'methylamine/diethyl ether/dimethyl ether'
_diffrn_ambient_temperature 180
_refine_special_details
;
The methylamine ligands are crystallographically disordered about a 
three-fold axis.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.054
_refine_ls_wR_factor_gt 0.054
_symmetry_cell_setting rhombohedral
_symmetry_space_group_name_H-M 'R -3'
_symmetry_Int_Tables_number 148
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 1/3+x,2/3+y,2/3+z
5 1/3-y,2/3+x-y,2/3+z
6 1/3-x+y,2/3-x,2/3+z
7 2/3+x,1/3+y,1/3+z
8 2/3-y,1/3+x-y,1/3+z
9 2/3-x+y,1/3-x,1/3+z
10 -x,-y,-z
11 y,-x+y,-z
12 x-y,x,-z
13 -1/3-x,-2/3-y,-2/3-z
14 -1/3+y,-2/3-x+y,-2/3-z
15 -1/3+x-y,-2/3+x,-2/3-z
16 -2/3-x,-1/3-y,-1/3-z
17 -2/3+y,-1/3-x+y,-1/3-z
18 -2/3+x-y,-1/3+x,-1/3-z
_cell_length_a 18.4033(42)
_cell_length_b 18.4033(42)
_cell_length_c 17.111(15)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 3
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.80
N 0.68
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.00000 0.00000 0.50000
Na1 Na 0.00000 0.00000 0.00000
O1 O -0.0194(1) 0.1403(1) 0.5123(1)
O2 O 0.0320(2) 0.4052(2) 0.3992(2)
O3 O 0.2454(2) 0.4505(2) 0.4112(1)
O4 O 0.3444(2) 0.3751(2) 0.4078(1)
N1 N 0.0520(7) 0.0238(7) 0.3398(6)
C1 C 0.0452(2) 0.2120(2) 0.4732(2)
C2 C -0.1002(2) 0.1285(2) 0.4946(3)
C3 C 0.1103(2) 0.4162(2) 0.3717(2)
C4 C 0.1709(3) 0.4475(3) 0.4393(2)
C5 C 0.3061(3) 0.4654(3) 0.4709(2)
C6 C 0.3764(3) 0.4585(3) 0.4347(2)
C7 C 0.4024(3) 0.3659(3) 0.3605(3)
C8 C -0.0277(3) 0.3891(3) 0.3391(3)
C9 C 0.002(2) 0.030(1) 0.301(1)
H1 H 0.044(2) 0.199(2) 0.407(2)
H2 H 0.037(2) 0.265(2) 0.481(2)
H3 H -0.107(3) 0.129(3) 0.434(2)
H4 H -0.103(3) 0.173(3) 0.520(2)
H5 H 0.103(2) 0.360(2) 0.350(2)
H6 H 0.135(2) 0.451(2) 0.318(2)
H7 H 0.146(2) 0.412(2) 0.487(2)
H8 H 0.175(2) 0.496(2) 0.462(2)
H9 H 0.324(2) 0.523(2) 0.497(2)
H10 H 0.284(2) 0.430(2) 0.516(2)
H11 H 0.392(3) 0.489(3) 0.380(3)
H12 H 0.425(3) 0.469(3) 0.477(2)
H13 H 0.451(3) 0.377(3) 0.400(2)
H14 H 0.422(2) 0.410(2) 0.316(2)
H15 H -0.079(3) 0.392(2) 0.372(2)
H16 H -0.001(2) 0.428(2) 0.294(2)
H17 H 0.10750 0.07190 0.33560
H18 H 0.05190 -0.02370 0.32040
H19 H 0.08020 -0.00500 0.32790
H20 H 0.01820 0.04560 0.25310
H21 H 0.01040 -0.04020 0.31280
C2J C 0.1285(2) 0.2287(2) 0.5054(3)
O1J O 0.1403(1) 0.1597(1) 0.4877(1)
O1A O -0.1403(1) -0.1597(1) 0.5123(1)
C1A C -0.2120(2) -0.1668(2) 0.4732(2)
C2K C -0.2287(2) -0.1002(2) 0.5054(3)
O1K O -0.1597(1) -0.0194(1) 0.4877(1)
O1B O 0.1597(1) 0.0194(1) 0.5123(1)
C1B C 0.1668(2) -0.0452(2) 0.4732(2)
C2I C 0.1002(2) -0.1285(2) 0.5054(3)
O1I O 0.0194(1) -0.1403(1) 0.4877(1)
N1A N -0.0238(7) 0.0282(7) 0.3398(6)
N1B N -0.0282(7) -0.0520(7) 0.3398(6)
C9A C -0.030(2) -0.028(1) 0.301(1)
C9B C 0.028(2) -0.002(1) 0.301(1)
H18B H -0.07560 -0.05190 0.32040
H17B H -0.03560 -0.10750 0.33560
H19B H -0.08520 -0.08020 0.32790
H20A H -0.04560 -0.02740 0.25310
H20B H 0.02740 -0.01820 0.25310
H21A H 0.04020 0.05060 0.31280
H17A H -0.07190 0.03560 0.33560
H18A H 0.02370 0.07560 0.32040
H19A H 0.00500 0.08520 0.32790
H21B H -0.05060 -0.01040 0.31280
N1I N -0.0520(7) -0.0238(7) 0.6602(6)
N1J N 0.0238(7) -0.0282(7) 0.6602(6)
N1K N 0.0282(7) 0.0520(7) 0.6602(6)
C9I C -0.002(2) -0.030(1) 0.699(1)
C9J C 0.030(2) 0.028(1) 0.699(1)
C9K C -0.028(2) 0.002(1) 0.699(1)
H18K H 0.07560 0.05190 0.67960
H17K H 0.03560 0.10750 0.66440
H19K H 0.08520 0.08020 0.67210
H20J H 0.04560 0.02740 0.74690
H18I H -0.05190 0.02370 0.67960
H17I H -0.10750 -0.07190 0.66440
H19I H -0.08020 0.00500 0.67210
H20K H -0.02740 0.01820 0.74690
H21I H -0.01040 0.04020 0.68720
H21J H -0.04020 -0.05060 0.68720
H17J H 0.07190 -0.03560 0.66440
H18J H -0.02370 -0.07560 0.67960
H19J H -0.00500 -0.08520 0.67210
H21K H 0.05060 0.01040 0.68720
H20I H -0.01820 -0.04560 0.74690
C1I C -0.0452(2) -0.2120(2) 0.5268(2)
C2A C -0.1285(2) -0.2287(2) 0.4946(3)
H3A H -0.129(3) -0.236(3) 0.434(2)
H4A H -0.173(3) -0.276(3) 0.520(2)
H1I H -0.044(2) -0.199(2) 0.593(2)
H2I H -0.037(2) -0.265(2) 0.519(2)
H3I H 0.107(3) -0.129(3) 0.566(2)
H4I H 0.103(3) -0.173(3) 0.480(2)
H1B H 0.155(2) -0.044(2) 0.407(2)
H2B H 0.228(2) -0.037(2) 0.481(2)
C2B C 0.2287(2) 0.1002(2) 0.4946(3)
C1J C 0.2120(2) 0.1668(2) 0.5268(2)
H1J H 0.199(2) 0.155(2) 0.593(2)
H2J H 0.265(2) 0.228(2) 0.519(2)
H3B H 0.236(3) 0.107(3) 0.434(2)
H4B H 0.276(3) 0.103(3) 0.520(2)
C1K C -0.1668(2) 0.0452(2) 0.5268(2)
H1K H -0.155(2) 0.044(2) 0.593(2)
H2K H -0.228(2) 0.037(2) 0.519(2)
H3K H -0.236(3) -0.107(3) 0.566(2)
H4K H -0.276(3) -0.103(3) 0.480(2)
H1A H -0.199(2) -0.155(2) 0.407(2)
H2A H -0.265(2) -0.228(2) 0.481(2)
H3J H 0.129(3) 0.236(3) 0.566(2)
H4J H 0.173(3) 0.276(3) 0.480(2)
C8O C 0.361033(300) 0.277567(300) 0.327567(300)
O2O O 0.301333(200) 0.261467(200) 0.267467(200)
C3O C 0.223033(200) 0.250467(200) 0.294967(200)
C4O C 0.162433(300) 0.219167(300) 0.227367(200)
O3O O 0.087933(200) 0.216167(200) 0.255467(100)
C5O C 0.027233(300) 0.201267(300) 0.195767(200)
C6O C -0.043067(300) 0.208167(300) 0.231967(200)
O4O O -0.011067(200) 0.291567(200) 0.258867(100)
C7O C -0.069067(300) 0.300767(300) 0.306167(300)
H13O H -0.117667(3000) 0.289667(3000) 0.266667(2000)
H14O H -0.088667(2000) 0.256667(2000) 0.350667(2000)
H11O H -0.058667(3000) 0.177667(3000) 0.286667(3000)
H12O H -0.091667(3000) 0.197667(3000) 0.189667(2000)
H9O H 0.009333(2000) 0.143667(2000) 0.169667(2000)
H10O H 0.049333(2000) 0.236667(2000) 0.150667(2000)
H7O H 0.187333(2000) 0.254667(2000) 0.179667(2000)
H8O H 0.158333(2000) 0.170667(2000) 0.204667(2000)
H5O H 0.230333(2000) 0.306667(2000) 0.316667(2000)
H6O H 0.198333(2000) 0.215667(2000) 0.348667(2000)
H15O H 0.412333(3000) 0.274667(2000) 0.294667(2000)
H16O H 0.334333(2000) 0.238667(2000) 0.372667(2000)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 2.786 1_555 1_555
O1 C1 1.426 1_555 1_555
O2 C3 1.431 1_555 1_555
O3 C4 1.428 1_555 1_555
O4 C6 1.418 1_555 1_555
N1 K1 2.864 1_555 1_555
C1 H1 1.156 1_555 1_555
C2 O1 1.424 1_555 1_555
C3 C4 1.507 1_555 1_555
C4 H7 1.002 1_555 1_555
C5 O3 1.435 1_555 1_555
C6 C5 1.496 1_555 1_555
C7 O4 1.416 1_555 1_555
C8 O2 1.424 1_555 1_555
C9 N1 1.186 1_555 1_555
H2 C1 1.067 1_555 1_555
H3 C2 1.045 1_555 1_555
H4 C2 0.951 1_555 1_555
H5 C3 1.042 1_555 1_555
H6 C3 1.082 1_555 1_555
H8 C4 0.941 1_555 1_555
H9 C5 1.040 1_555 1_555
H10 C5 0.959 1_555 1_555
H11 C6 1.055 1_555 1_555
H12 C6 1.090 1_555 1_555
H13 C7 1.056 1_555 1_555
H14 C7 1.037 1_555 1_555
H15 C8 1.123 1_555 1_555
H16 C8 0.999 1_555 1_555
H17 N1 0.963 1_555 1_555
H18 N1 0.934 1_555 1_555
H19 N1 0.931 1_555 1_555
H20 C9 0.870 1_555 1_555
H21 N1 1.134 1_555 1_555
C2J C1 1.509 1_555 1_555
O1J K1 2.786 1_555 1_555
O1A K1 2.786 1_555 1_555
C1A O1A 1.426 1_555 1_555
C2K C1A 1.509 1_555 1_555
O1K K1 2.786 1_555 1_555
O1B K1 2.786 1_555 1_555
C1B O1B 1.426 1_555 1_555
C2I C1B 1.509 1_555 1_555
O1I K1 2.786 1_555 1_555
N1A K1 2.864 1_555 1_555
N1B K1 2.864 1_555 1_555
C9A N1 1.479 1_555 1_555
C9B N1 0.807 1_555 1_555
H18B N1B 0.934 1_555 1_555
H17B N1B 0.963 1_555 1_555
H19B N1B 0.931 1_555 1_555
H20A C9 1.277 1_555 1_555
H20B C9A 1.277 1_555 1_555
H21A N1 0.782 1_555 1_555
H17A N1A 0.963 1_555 1_555
H18A C9 0.799 1_555 1_555
H19A C9 1.091 1_555 1_555
H21B C9 0.900 1_555 1_555
N1I K1 2.864 1_555 1_555
N1J K1 2.864 1_555 1_555
N1K K1 2.864 1_555 1_555
C9I N1I 1.186 1_555 1_555
C9J N1I 1.479 1_555 1_555
C9K N1I 0.807 1_555 1_555
H18K N1K 0.934 1_555 1_555
H17K N1K 0.963 1_555 1_555
H19K N1K 0.931 1_555 1_555
H20J C9I 1.277 1_555 1_555
H18I N1I 0.934 1_555 1_555
H17I N1I 0.963 1_555 1_555
H19I N1I 0.931 1_555 1_555
H20K C9J 1.277 1_555 1_555
H21I N1I 1.134 1_555 1_555
H21J N1I 0.782 1_555 1_555
H17J N1J 0.963 1_555 1_555
H18J N1J 0.934 1_555 1_555
H19J N1J 0.931 1_555 1_555
H21K N1J 0.782 1_555 1_555
H20I C9I 0.870 1_555 1_555
C1I O1I 1.426 1_555 1_555
C2A O1A 1.424 1_555 1_555
H3A C2A 1.045 1_555 1_555
H4A C2A 0.951 1_555 1_555
H1I C1I 1.156 1_555 1_555
H2I C1I 1.067 1_555 1_555
H3I C2I 1.045 1_555 1_555
H4I C2I 0.951 1_555 1_555
H1B C1B 1.156 1_555 1_555
H2B C1B 1.067 1_555 1_555
C2B O1B 1.424 1_555 1_555
C1J O1J 1.426 1_555 1_555
H1J C1J 1.156 1_555 1_555
H2J C1J 1.067 1_555 1_555
H3B C2B 1.045 1_555 1_555
H4B C2B 0.951 1_555 1_555
C1K C2 1.509 1_555 1_555
H1K C1K 1.156 1_555 1_555
H2K C1K 1.067 1_555 1_555
H3K C2K 1.045 1_555 1_555
H4K C2K 0.951 1_555 1_555
H1A C1A 1.156 1_555 1_555
H2A C1A 1.067 1_555 1_555
H3J C2J 1.045 1_555 1_555
H4J C2J 0.951 1_555 1_555
C8O C7 1.517 1_555 1_555
O2O C8O 1.424 1_555 1_555
C3O O2O 1.431 1_555 1_555
C4O C3O 1.507 1_555 1_555
O3O C4O 1.428 1_555 1_555
C5O O3O 1.435 1_555 1_555
C6O C5O 1.496 1_555 1_555
O4O C6O 1.418 1_555 1_555
C7O C8 1.517 1_555 1_555
H13O C7O 1.056 1_555 1_555
H14O C7O 1.037 1_555 1_555
H11O C6O 1.055 1_555 1_555
H12O C6O 1.090 1_555 1_555
H9O C5O 1.040 1_555 1_555
H10O C5O 0.959 1_555 1_555
H7O C4O 1.002 1_555 1_555
H8O C4O 0.941 1_555 1_555
H5O C3O 1.042 1_555 1_555
H6O C3O 1.082 1_555 1_555
H15O C8O 1.123 1_555 1_555
H16O C8O 0.999 1_555 1_555
N1 N1A 1.437 1_555 1_555
N1 N1B 1.437 1_555 1_555
C9 N1B 1.479 1_555 1_555
C9 N1A 0.807 1_555 1_555
C9 C9A 0.926 1_555 1_555
C9 C9B 0.926 1_555 1_555
C9 H21A 0.642 1_555 1_555
H18 C9B 0.799 1_555 1_555
H18 H21 0.679 1_555 1_555
H18 H19 0.476 1_555 1_555
H19 C9B 1.091 1_555 1_555
H20 C9B 1.277 1_555 1_555
H21 C9A 0.900 1_555 1_555
H21 N1B 0.782 1_555 1_555
H21 C9B 0.642 1_555 1_555
C2J O1J 1.424 1_555 1_555
C2K O1K 1.424 1_555 1_555
O1K C1K 1.426 1_555 1_555
C2I O1I 1.424 1_555 1_555
N1A C9A 1.186 1_555 1_555
N1A H18A 0.934 1_555 1_555
N1A H21B 0.782 1_555 1_555
N1A N1B 1.437 1_555 1_555
N1A C9B 1.479 1_555 1_555
N1A H21A 1.134 1_555 1_555
N1A H19A 0.931 1_555 1_555
N1B C9B 1.186 1_555 1_555
N1B C9A 0.807 1_555 1_555
N1B H21B 1.134 1_555 1_555
C9A H18B 0.799 1_555 1_555
C9A H20A 0.870 1_555 1_555
C9A C9B 0.926 1_555 1_555
C9A H19B 1.091 1_555 1_555
C9A H21B 0.642 1_555 1_555
C9B H20B 0.870 1_555 1_555
C9B H21A 0.900 1_555 1_555
H18B H21B 0.679 1_555 1_555
H18B H19B 0.476 1_555 1_555
H21A H18A 0.679 1_555 1_555
H18A H19A 0.476 1_555 1_555
N1I N1J 1.437 1_555 1_555
N1I N1K 1.437 1_555 1_555
N1J C9J 1.186 1_555 1_555
N1J N1K 1.437 1_555 1_555
N1J C9K 1.479 1_555 1_555
N1J C9I 0.807 1_555 1_555
N1J H21J 1.134 1_555 1_555
N1K C9I 1.479 1_555 1_555
N1K C9K 1.186 1_555 1_555
N1K C9J 0.807 1_555 1_555
N1K H21K 1.134 1_555 1_555
N1K H21I 0.782 1_555 1_555
C9I H19J 1.091 1_555 1_555
C9I C9J 0.926 1_555 1_555
C9I C9K 0.926 1_555 1_555
C9I H18J 0.799 1_555 1_555
C9I H21K 0.900 1_555 1_555
C9I H21J 0.642 1_555 1_555
C9J H18K 0.799 1_555 1_555
C9J H20J 0.870 1_555 1_555
C9J H21I 0.900 1_555 1_555
C9J C9K 0.926 1_555 1_555
C9J H19K 1.091 1_555 1_555
C9J H21K 0.642 1_555 1_555
C9K H18I 0.799 1_555 1_555
C9K H20K 0.870 1_555 1_555
C9K H20I 1.277 1_555 1_555
C9K H19I 1.091 1_555 1_555
C9K H21I 0.642 1_555 1_555
C9K H21J 0.900 1_555 1_555
H18K H21K 0.679 1_555 1_555
H18K H19K 0.476 1_555 1_555
H18I H21I 0.679 1_555 1_555
H18I H19I 0.476 1_555 1_555
H21J H18J 0.679 1_555 1_555
H18J H19J 0.476 1_555 1_555
C1I C2A 1.509 1_555 1_555
C2B C1J 1.509 1_555 1_555
O4O C7O 1.416 1_555 1_555
#END

data_CSD_CIF_REGVUU
_audit_creation_date 2001-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REGVUU
_chemical_formula_sum 'C20 H40 Cs1 N2 Na1 O7'
_chemical_formula_moiety
;
C20 H40 Cs1 N2 O7 1+,Na1 1-
;
_journal_coden_Cambridge 211
_journal_volume 46
_journal_year 1998
_journal_page_first 13
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"R.H.Huang"
"S.Z.Huang"
"J.L.Dye"
_chemical_name_systematic
;
(4,7,10,16,19,24,27-Heptaoxa-1,13-diazabicyclo(11.8.8)nonacosane)-cesium 
sodide
;
_chemical_name_common
;
(3.2.2-Cryptand)-cesium sodide
;
_cell_volume   3057.731
_exptl_special_details
;
air- and moisture-sensitive

;
_exptl_crystal_preparation 'dimethyl ether/diethyl ether'
_diffrn_ambient_temperature 170
_refine_special_details
;
Atoms C11, C12, C14, C15, C28 and C29 of the cryptand are each disordered 
over two positions.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.045
_refine_ls_wR_factor_gt 0.045
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.2637(22)
_cell_length_b 17.0657(39)
_cell_length_c 15.6607(42)
_cell_angle_alpha 90
_cell_angle_beta 111.106(17)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cs 2.28
N 0.68
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.2394(1) 0.10937(9) 0.48491(9)
Na1 Na 0.2769(9) 0.1185(7) 0.0334(6)
O1 O 0.183(1) -0.0670(8) 0.5203(9)
O2 O 0.052(1) -0.0103(9) 0.336(1)
O3 O 0.084(1) 0.139(1) 0.281(1)
O4 O 0.263(1) 0.2880(9) 0.550(1)
O5 O 0.204(1) 0.1756(7) 0.662(1)
O6 O 0.502(1) 0.0920(8) 0.6116(8)
O7 O 0.452(1) 0.1499(7) 0.429(1)
N1 N 0.324(1) 0.026(1) 0.687(1)
N2 N 0.258(1) 0.265(1) 0.362(1)
C1 C 0.311(2) -0.058(1) 0.679(1)
C2 C 0.197(2) -0.090(1) 0.612(1)
C3 C 0.083(2) -0.101(2) 0.465(2)
C4 C 0.073(2) -0.092(1) 0.364(2)
C5 C 0.054(2) 0.005(2) 0.251(1)
C6 C 0.014(2) 0.087(2) 0.222(2)
C7 C 0.04950 0.22530 0.26480
C8? C 0.07480 0.20880 0.22180
C9 C 0.11960 0.26570 0.28210
C10? C 0.16040 0.26420 0.25070
C11 C 0.28530 0.34090 0.40340
C12? C 0.21730 0.34030 0.39610
C13 C 0.31260 0.34950 0.50400
C14? C 0.23850 0.35200 0.48480
C15 C 0.173(2) 0.298(1) 0.572(2)
C16 C 0.190(2) 0.257(1) 0.662(1)
C17 C 0.254(3) 0.140(1) 0.750(2)
C18 C 0.257(2) 0.054(1) 0.741(2)
C19 C 0.450(2) 0.042(1) 0.738(1)
C20 C 0.525(2) 0.034(1) 0.679(1)
C21 C 0.585(2) 0.096(2) 0.565(2)
C22 C 0.563(2) 0.163(1) 0.505(2)
C23 C 0.44810 0.21270 0.36460
C24? C 0.40800 0.18660 0.32900
C25 C 0.38590 0.27660 0.36020
C26? C 0.33960 0.24910 0.31400
H1 H 0.37080 -0.07870 0.66280
H2 H 0.31740 -0.07700 0.73870
H3 H 0.13290 -0.06880 0.62750
H4 H 0.19600 -0.14500 0.61700
H5 H 0.08580 -0.15690 0.47430
H6 H 0.01610 -0.08050 0.47190
H7 H 0.00650 -0.11820 0.31950
H8 H 0.14020 -0.10450 0.35090
H9 H 0.12930 -0.00500 0.24820
H10 H 0.00120 -0.02960 0.20480
H11 H -0.06540 0.09200 0.21440
H12 H 0.01830 0.09540 0.16010
H13 H 0.00420 0.23200 0.20170
H14 H 0.00330 0.23780 0.30040
H15 H 0.08670 0.31220 0.29600
H16 H 0.13210 0.27250 0.22610
H17 H 0.35180 0.35890 0.39160
H18 H 0.22060 0.37420 0.37350
H19 H 0.28350 0.39900 0.51380
H20 H 0.39530 0.34870 0.53320
H21 H 0.15810 0.35600 0.59140
H22 H 0.09380 0.28250 0.53890
H23 H 0.11510 0.27150 0.66780
H24 H 0.24930 0.28430 0.70510
H25 H 0.33300 0.15780 0.77490
H26 H 0.21170 0.15410 0.78470
H27 H 0.17860 0.03410 0.71410
H28 H 0.28980 0.03180 0.80200
H29 H 0.46230 0.09500 0.76130
H30 H 0.48280 0.00760 0.78990
H31 H 0.50940 -0.01690 0.65040
H32 H 0.60700 0.03480 0.71720
H33 H 0.65830 0.10200 0.61190
H34 H 0.57670 0.05060 0.53310
H35 H 0.62320 0.16920 0.48300
H36 H 0.55430 0.21080 0.53580
H37 H 0.52640 0.22940 0.37800
H38 H 0.41900 0.18980 0.30540
H39 H 0.37860 0.30290 0.30490
H40 H 0.42820 0.30870 0.41090
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cs1 O1 3.181 1_555 1_555
O1 C2 1.438 1_555 1_555
O2 Cs1 3.321 1_555 1_555
O3 Cs1 3.115 1_555 1_555
O4 Cs1 3.194 1_555 1_555
O5 Cs1 3.166 1_555 1_555
O6 Cs1 3.130 1_555 1_555
O7 Cs1 3.112 1_555 1_555
N1 Cs1 3.279 1_555 1_555
N2 Cs1 3.336 1_555 1_555
C1 N1 1.443 1_555 1_555
C2 C1 1.516 1_555 1_555
C3 O1 1.351 1_555 1_555
C4 O2 1.456 1_555 1_555
C5 O2 1.365 1_555 1_555
C6 O3 1.344 1_555 1_555
C7 O3 1.528 1_555 1_555
C9 N2 1.708 1_555 1_555
C11 N2 1.433 1_555 1_555
C13 O4 1.519 1_555 1_555
C15 O4 1.281 1_555 1_555
C16 O5 1.400 1_555 1_555
C17 O5 1.427 1_555 1_555
C18 N1 1.456 1_555 1_555
C19 N1 1.487 1_555 1_555
C20 O6 1.400 1_555 1_555
C21 O6 1.452 1_555 1_555
C22 O7 1.467 1_555 1_555
C23 O7 1.461 1_555 1_555
C25 N2 1.591 1_555 1_555
H1 C1 0.928 1_555 1_555
H2 C1 0.966 1_555 1_555
H3 C2 0.972 1_555 1_555
H4 C2 0.942 1_555 1_555
H5 C3 0.964 1_555 1_555
H6 C3 0.933 1_555 1_555
H7 C4 0.970 1_555 1_555
H8 C4 0.943 1_555 1_555
H9 C5 0.956 1_555 1_555
H10 C5 0.977 1_555 1_555
H11 C6 0.941 1_555 1_555
H12 C6 1.000 1_555 1_555
H13 C7 0.950 1_555 1_555
H14 C7 0.951 1_555 1_555
H15 C9 0.950 1_555 1_555
H16 C9 0.950 1_555 1_555
H17 C11 0.950 1_555 1_555
H18 C11 0.951 1_555 1_555
H19 C13 0.951 1_555 1_555
H20 C13 0.951 1_555 1_555
H21 C15 1.070 1_555 1_555
H22 C15 0.959 1_555 1_555
H23 C16 0.987 1_555 1_555
H24 C16 0.921 1_555 1_555
H25 C17 0.954 1_555 1_555
H26 C17 0.908 1_555 1_555
H27 C18 0.962 1_555 1_555
H28 C18 0.970 1_555 1_555
H29 C19 0.967 1_555 1_555
H30 C19 0.965 1_555 1_555
H31 C20 0.964 1_555 1_555
H32 C20 0.968 1_555 1_555
H33 C21 0.939 1_555 1_555
H34 C21 0.908 1_555 1_555
H35 C22 0.926 1_555 1_555
H36 C22 0.973 1_555 1_555
H37 C23 0.950 1_555 1_555
H38 C23 0.949 1_555 1_555
H39 C25 0.951 1_555 1_555
H40 C25 0.950 1_555 1_555
C3 C4 1.549 1_555 1_555
C5 C6 1.498 1_555 1_555
C7 C9 1.058 1_555 1_555
C11 C13 1.495 1_555 1_555
C15 C16 1.519 1_555 1_555
C17 C18 1.476 1_555 1_555
C19 C20 1.527 1_555 1_555
C21 C22 1.442 1_555 1_555
C23 C25 1.318 1_555 1_555
#END

data_CSD_CIF_REGXAC
_audit_creation_date 2001-11-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REGXAC
_chemical_formula_sum 'C17.5 H39.5 Li1 N5.5 Na1'
_chemical_formula_moiety
;
C17 H37 Li1 N5 1+,Na1 1-,0.5(C1 H5 N1)
;
_journal_coden_Cambridge 211
_journal_volume 46
_journal_year 1998
_journal_page_first 13
_journal_name_full 'J.Coord.Chem. '
loop_
_publ_author_name
"R.H.Huang"
"S.Z.Huang"
"J.L.Dye"
_chemical_name_systematic
;
(5,12,17-Trimethyl-1,5,9,12,17-penta-azabicyclo(7.5.5)nonadecane-N,N',N'',N'''
,N'''')-lithium sodide methylamine solvate
;
_cell_volume   2283.446
_exptl_special_details
;
air-sensitive and moisture-sensitive

;
_diffrn_ambient_temperature 175
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.07
_refine_ls_wR_factor_gt 0.07
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P c'
_symmetry_Int_Tables_number 7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,1/2+z
_cell_length_a 9.2280(36)
_cell_length_b 15.3977(59)
_cell_length_c 16.0970(67)
_cell_angle_alpha 90
_cell_angle_beta 93.293(32)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.53
N 0.68
Na 0.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.6962(4) 0.4741(2) 0.5858(2)
Na2 Na 0.2094(2) 0.03362(8) 0.85625(9)
Li1 Li 0.7184(12) 0.1332(7) 0.3233(6)
Li2 Li 1.1982(14) 0.3562(7) 0.8596(8)
N1 N 0.9958(6) 0.3070(4) 0.8396(3)
N2 N 1.2011(6) 0.3071(4) 0.9889(3)
N3 N 1.4050(6) 0.3166(4) 0.8600(3)
N4 N 1.2041(6) 0.2970(3) 0.7085(3)
N5 N 1.1974(7) 0.4859(3) 0.8483(3)
N6 N 0.8510(6) 0.1484(4) 0.2197(3)
N7 N 0.7068(6) -0.0028(4) 0.2871(3)
N8 N 0.6882(6) 0.0885(4) 0.4465(3)
N9 N 0.9067(6) 0.2043(4) 0.3879(3)
N10 N 0.5300(6) 0.1996(4) 0.2898(3)
N11 N 0.2268(13) 0.0295(8) 0.6107(6)
C1 C 0.9599(8) 0.2779(6) 0.9232(4)
C2 C 1.0925(9) 0.2396(5) 0.9708(4)
C3 C 1.3474(9) 0.2698(6) 1.0031(4)
C4 C 1.4177(9) 0.2461(5) 0.9209(4)
C5 C 1.4475(8) 0.2855(5) 0.7780(4)
C6 C 1.3223(9) 0.2383(5) 0.7324(4)
C7 C 1.0621(8) 0.2540(5) 0.7002(4)
C8 C 0.9978(8) 0.2330(5) 0.7813(4)
C9 C 0.8929(8) 0.3742(5) 0.8082(5)
C10 C 0.9280(9) 0.4650(5) 0.8391(5)
C11 C 1.0644(10) 0.5037(5) 0.8014(5)
C12 C 1.3241(10) 0.4985(6) 0.7956(5)
C13 C 1.4715(9) 0.4760(5) 0.8361(5)
C14 C 1.4891(8) 0.3943(5) 0.8898(4)
C15 C 1.1667(11) 0.3572(6) 1.0611(5)
C16 C 1.2327(11) 0.3402(6) 0.6292(4)
C17 C 1.2114(12) 0.5452(6) 0.9223(6)
C18 C 0.8334(8) 0.0660(5) 0.1739(4)
C19 C 0.8320(8) -0.0103(5) 0.2338(4)
C20 C 0.7313(9) -0.0468(4) 0.3678(4)
C21 C 0.6424(10) -0.0024(5) 0.4321(4)
C22 C 0.8342(9) 0.0940(7) 0.4910(4)
C23 C 0.9536(9) 0.1265(6) 0.4360(5)
C24 C 1.0127(9) 0.2237(6) 0.3247(5)
C25 C 1.0024(7) 0.1580(5) 0.2537(4)
C26 C 0.8093(9) 0.2235(5) 0.1661(4)
C27 C 0.6484(3) 0.2410(6) 0.1576(4)
C28 C 0.5823(9) 0.2710(5) 0.2379(5)
C29 C 0.4841(10) 0.2377(5) 0.3696(5)
C30 C 0.4484(9) 0.1689(6) 0.4344(5)
C31 C 0.5778(10) 0.1380(6) 0.4901(4)
C32 C 0.5724(10) -0.0347(5) 0.2438(5)
C33 C 0.8987(13) 0.2801(6) 0.4419(6)
C34 C 0.4020(8) 0.1611(6) 0.2474(5)
C35 C 0.2851(20) -0.0398(7) 0.5680(6)
H1 H 0.884(11) 0.2344(57) 0.9181(49)
H2 H 0.9238(94) 0.3267(57) 0.954(5)
H3 H 1.0637(9) 0.2141(55) 1.0224(51)
H4 H 1.1339(93) 0.1941(56) 0.9379(50)
H5 H 1.3414(96) 0.2180(59) 1.0370(51)
H6 H 1.4089(96) 0.3113(56) 1.0336(49)
H7 H 1.520(11) 0.2327(55) 0.9328(50)
H8 H 1.3710(97) 0.1945(58) 0.8973(50)
H9 H 1.5299(12) 0.2466(58) 0.7855(48)
H10 H 1.4766(93) 0.3345(57) 0.7449(49)
H11 H 1.3566(95) 0.2108(54) 0.6830(53)
H12 H 1.2870(95) 0.1932(55) 0.7680(51)
H13 H 1.0721(93) 0.2005(57) 0.6692(50)
H14 H 0.9952(99) 0.2912(56) 0.6681(51)
H15 H 0.8991(98) 0.2128(51) 0.7701(45)
H16 H 1.0527(93) 0.1860(56) 0.8079(45)
H17 H 0.797(10) 0.3588(53) 0.8243(49)
H18 H 0.8908(91) 0.3742(51) 0.7479(54)
H19 H 0.943(11) 0.4638(58) 0.8992(61)
H20 H 0.846(11) 0.5025(63) 0.8253(52)
H21 H 1.071(11) 0.4809(59) 0.7456(62)
H22 H 1.053(11) 0.5661(69) 0.7969(53)
H23 H 1.309(10) 0.4635(56) 0.7458(59)
H24 H 1.326(10) 0.5588(65) 0.7783(53)
H25 H 1.503(11) 0.5251(59) 0.8704(53)
H26 H 1.539(11) 0.4713(55) 0.7921(56)
H27 H 1.591(10) 0.3789(54) 0.8942(47)
H28 H 1.4608(86) 0.4086(52) 0.9454(51)
H29 H 1.067(14) 0.3748(71) 1.0557(66)
H30 H 1.228(13) 0.4078(73) 1.0651(62)
H31 H 1.183(12) 0.3225(69) 1.1102(70)
H32 H 1.1521(26) 0.3769(71) 0.6124(61)
H33 H 1.246(11) 0.2971(69) 0.5872(67)
H34 H 1.319(13) 0.3748(72) 0.6365(60)
H35 H 1.303(15) 0.5355(73) 0.9520(75)
H36 H 1.134(14) 0.5336(70) 0.9584(72)
H37 H 1.206(13) 0.6045(80) 0.9039(66)
H38 H 0.9125(95) 0.0590(55) 0.1373(48)
H39 H 0.7432(99) 0.0671(53) 0.1398(49)
H40 H 0.8253(87) -0.0643(54) 0.2027(45)
H41 H 0.922(10) -0.0112(50) 0.2684(49)
H42 H 0.834(11) -0.0444(54) 0.3854(50)
H43 H 0.7031(95) -0.1073(56) 0.3625(46)
H44 H 0.541(11) -0.0036(59) 0.4132(52)
H45 H 0.653(10) -0.0342(53) 0.4841(55)
H46 H 0.861(11) 0.0370(62) 0.5123(61)
H47 H 0.829(10) 0.1328(59) 0.5382(56)
H48 H 1.040(11) 0.1404(57) 0.4708(55)
H49 H 0.979(10) 0.0808(60) 0.3979(54)
H50 H 1.110(11) 0.2227(58) 0.3508(54)
H51 H 0.995(10) 0.2815(65) 0.3026(51)
H52 H 1.0629(91) 0.1769(49) 0.2098(50)
H53 H 1.0382(87) 0.1021(57) 0.2738(46)
H54 H 0.8439(95) 0.2135(55) 0.1111(55)
H55 H 0.858(10) 0.2749(61) 0.1887(50)
H56 H 0.5993(99) 0.1884(64) 0.1384(48)
H57 H 0.6301(94) 0.2851(57) 0.1153(53)
H58 H 0.655(10) 0.3041(59) 0.2706(51)
H59 H 0.502(10) 0.3097(60) 0.2235(49)
H60 H 0.399(11) 0.2738(60) 0.3579(51)
H61 H 0.561(11) 0.2747(59) 0.3928(53)
H62 H 0.376(11) 0.1925(61) 0.4695(56)
H63 H 0.406(10) 0.1190(66) 0.4055(56)
H64 H 0.624(11) 0.1883(64) 0.5164(57)
H65 H 0.542(11) 0.1018(64) 0.5338(58)
H66 H 0.554(11) -0.0029(69) 0.1929(61)
H67 H 0.493(12) -0.0266(61) 0.2788(61)
H68 H 0.582(11) -0.0953(69) 0.2315(56)
H69 H 0.842(14) 0.2663(80) 0.4881(76)
H70 H 0.854(14) 0.3274(84) 0.4110(73)
H71 H 0.995(14) 0.2964(80) 0.4620(72)
H72 H 0.359(11) 0.1201(68) 0.2836(60)
H73 H 0.429(11) 0.1320(63) 0.1979(63)
H74 H 0.333(12) 0.2060(67) 0.2326(59)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 N6 2.137 1_555 1_555
Li2 N1 2.024 1_555 1_555
N1 C1 1.474 1_555 1_555
N2 Li2 2.213 1_555 1_555
N3 Li2 2.003 1_555 1_555
N4 Li2 2.601 1_555 1_555
N5 Li2 2.005 1_555 1_555
N6 C18 1.472 1_555 1_555
N7 Li1 2.175 1_555 1_555
N8 Li1 2.133 1_555 1_555
N9 Li1 2.256 1_555 1_555
N10 Li1 2.062 1_555 1_555
N11 C35 1.394 1_555 1_555
C1 C2 1.525 1_555 1_555
C2 N2 1.461 1_555 1_555
C3 N2 1.473 1_555 1_555
C4 N3 1.463 1_555 1_555
C5 N3 1.478 1_555 1_555
C6 N4 1.451 1_555 1_555
C7 N4 1.467 1_555 1_555
C8 N1 1.477 1_555 1_555
C9 N1 1.474 1_555 1_555
C10 C9 1.513 1_555 1_555
C11 N5 1.430 1_555 1_555
C12 N5 1.496 1_555 1_555
C13 C12 1.514 1_555 1_555
C14 N3 1.490 1_555 1_555
C15 N2 1.445 1_555 1_555
C16 N4 1.477 1_555 1_555
C17 N5 1.501 1_555 1_555
C18 C19 1.520 1_555 1_555
C19 N7 1.483 1_555 1_555
C20 N7 1.471 1_555 1_555
C21 N8 1.477 1_555 1_555
C22 N8 1.492 1_555 1_555
C23 N9 1.478 1_555 1_555
C24 N9 1.482 1_555 1_555
C25 N6 1.478 1_555 1_555
C26 N6 1.480 1_555 1_555
C27 C26 1.508 1_555 1_555
C28 N10 1.478 1_555 1_555
C29 N10 1.495 1_555 1_555
C30 C29 1.536 1_555 1_555
C31 N8 1.481 1_555 1_555
C32 N7 1.472 1_555 1_555
C33 N9 1.460 1_555 1_555
C34 N10 1.456 1_555 1_555
H1 C1 0.969 1_555 1_555
H2 C1 0.970 1_555 1_555
H3 C2 0.970 1_555 1_555
H4 C2 0.970 1_555 1_555
H5 C3 0.970 1_555 1_555
H6 C3 0.969 1_555 1_555
H7 C4 0.975 1_555 1_555
H8 C4 0.971 1_555 1_555
H9 C5 0.970 1_555 1_555
H10 C5 0.970 1_555 1_555
H11 C6 0.970 1_555 1_555
H12 C6 0.969 1_555 1_555
H13 C7 0.970 1_555 1_555
H14 C7 0.969 1_555 1_555
H15 C8 0.970 1_555 1_555
H16 C8 0.969 1_555 1_555
H17 C9 0.966 1_555 1_555
H18 C9 0.970 1_555 1_555
H19 C10 0.970 1_555 1_555
H20 C10 0.967 1_555 1_555
H21 C11 0.970 1_555 1_555
H22 C11 0.969 1_555 1_555
H23 C12 0.969 1_555 1_555
H24 C12 0.970 1_555 1_555
H25 C13 0.971 1_555 1_555
H26 C13 0.972 1_555 1_555
H27 C14 0.968 1_555 1_555
H28 C14 0.972 1_555 1_555
H29 C15 0.958 1_555 1_555
H30 C15 0.963 1_555 1_555
H31 C15 0.959 1_555 1_555
H32 C16 0.961 1_555 1_555
H33 C16 0.960 1_555 1_555
H34 C16 0.960 1_555 1_555
H35 C17 0.959 1_555 1_555
H36 C17 0.963 1_555 1_555
H37 C17 0.960 1_555 1_555
H38 C18 0.970 1_555 1_555
H39 C18 0.971 1_555 1_555
H40 C19 0.971 1_555 1_555
H41 C19 0.973 1_555 1_555
H42 C20 0.974 1_555 1_555
H43 C20 0.970 1_555 1_555
H44 C21 0.967 1_555 1_555
H45 C21 0.970 1_555 1_555
H46 C22 0.969 1_555 1_555
H47 C22 0.970 1_555 1_555
H48 C23 0.972 1_555 1_555
H49 C23 0.971 1_555 1_555
H50 C24 0.969 1_555 1_555
H51 C24 0.969 1_555 1_555
H52 C25 0.970 1_555 1_555
H53 C25 0.971 1_555 1_555
H54 C26 0.971 1_555 1_555
H55 C26 0.971 1_555 1_555
H56 C27 0.970 1_555 1_555
H57 C27 0.970 1_555 1_555
H58 C28 0.973 1_555 1_555
H59 C28 0.969 1_555 1_555
H60 C29 0.972 1_555 1_555
H61 C29 0.968 1_555 1_555
H62 C30 0.970 1_555 1_555
H63 C30 0.969 1_555 1_555
H64 C31 0.970 1_555 1_555
H65 C31 0.970 1_555 1_555
H66 C32 0.961 1_555 1_555
H67 C32 0.958 1_555 1_555
H68 C32 0.959 1_555 1_555
H69 C33 0.957 1_555 1_555
H70 C33 0.961 1_555 1_555
H71 C33 0.961 1_555 1_555
H72 C34 0.960 1_555 1_555
H73 C34 0.959 1_555 1_555
H74 C34 0.961 1_555 1_555
C3 C4 1.550 1_555 1_555
C5 C6 1.518 1_555 1_555
C7 C8 1.500 1_555 1_555
C10 C11 1.548 1_555 1_555
C13 C14 1.530 1_555 1_555
C20 C21 1.520 1_555 1_555
C22 C23 1.536 1_555 1_555
C24 C25 1.525 1_555 1_555
C27 C28 1.532 1_555 1_555
C30 C31 1.527 1_555 1_555
#END

data_CSD_CIF_REHBUC
_audit_creation_date 2006-06-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REHBUC
_database_code_depnum_ccdc_archive 'CCDC 605222'
_chemical_formula_sum 'C146 H112 Li8 N32 O12'
_chemical_formula_moiety
;
C6 H20 Li2 O6 2+,C12 H28 Li2 O6 2+,4(C32 H16 Li1 N8 1-)
;
_journal_coeditor_code "IUCr XU6105"
_journal_coden_Cambridge 1370
_journal_volume 62
_journal_year 2006
_journal_page_first m827
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"D.A.Grossie"
"W.A.Feld"
"L.Scanlon"
"G.Sandi"
"Z.Wawrzak"
_chemical_name_systematic
;
bis(μ₂-Acetone-O,O)-bis(acetone-O)-diaqua-di-lithium(i) 
bis(μ₂-acetone-O,O)-tetra-aqua-di-lithium(i) 
tetrakis((phthalocyaninato-N,N',N'',N''')-lithium(i))
;
_cell_volume   3118.748
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.364
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.049
_refine_ls_wR_factor_gt 0.049
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 12.8017(6)
_cell_length_b 14.3637(7)
_cell_length_c 17.3859(8)
_cell_angle_alpha 101.5838(9)
_cell_angle_beta 94.1351(9)
_cell_angle_gamma 92.3054(9)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.00
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.51818(14) 0.95205(13) 0.06887(11)
N1 N 0.63594(7) 0.87772(6) 0.02443(5)
N2 N 0.42809(7) 0.88277(6) -0.02491(5)
N3 N 0.39241(7) 0.98926(6) 0.12432(5)
N4 N 0.60172(7) 0.99048(6) 0.17084(5)
N5 N 0.55504(7) 0.79554(6) -0.10245(5)
N6 N 0.25786(7) 0.92698(6) 0.01849(5)
N7 N 0.47216(7) 1.07087(6) 0.25146(5)
N8 N 0.76920(7) 0.92923(6) 0.13275(5)
C1 C 0.91086(8) 0.81084(7) 0.01437(6)
C2 C 0.80507(8) 0.82906(7) 0.00680(6)
C3 C 0.73572(8) 0.88376(7) 0.06007(6)
C4 C 0.95097(8) 0.75106(8) -0.04869(6)
C5 C 0.88799(9) 0.71209(8) -0.11808(6)
C6 C 0.78270(8) 0.73159(7) -0.12614(6)
C7 C 0.74215(8) 0.78990(7) -0.06255(6)
C8 C 0.63717(8) 0.82283(7) -0.04891(6)
C9 C 0.35380(9) 0.72500(7) -0.21886(6)
C10 C 0.36664(8) 0.78553(7) -0.14500(6)
C11 C 0.45806(8) 0.82259(7) -0.08982(6)
C12 C 0.25205(9) 0.70552(8) -0.25454(7)
C13 C 0.16585(9) 0.74582(8) -0.21762(7)
C14 C 0.17871(8) 0.80576(8) -0.14387(6)
C15 C 0.28013(8) 0.82463(7) -0.10836(6)
C16 C 0.32113(8) 0.88364(7) -0.03288(6)
C17 C 0.11182(8) 1.03022(8) 0.13601(6)
C18 C 0.22005(8) 1.02365(7) 0.14426(6)
C19 C 0.29237(8) 0.97605(7) 0.09026(6)
C20 C 0.06521(9) 1.08280(8) 0.19914(7)
C21 C 0.12563(9) 1.12829(8) 0.26778(7)
C22 C 0.23408(9) 1.12171(8) 0.27567(6)
C23 C 0.28122(8) 1.06797(7) 0.21296(6)
C24 C 0.38983(8) 1.04333(7) 0.19806(6)
C25 C 0.66046(8) 1.07138(7) 0.29700(6)
C26 C 0.57066(8) 1.04546(7) 0.23774(6)
C27 C 0.67386(9) 1.12744(8) 0.37277(6)
C28 C 0.77320(9) 1.13621(8) 0.41220(6)
C29 C 0.85765(9) 1.08972(9) 0.37742(7)
C30 C 0.84495(8) 1.03419(8) 0.30188(6)
C31 C 0.74570(8) 1.02659(7) 0.26195(6)
C32 C 0.70627(8) 0.97780(7) 0.18267(6)
H1 H 0.9549(12) 0.8383(10) 0.0626(9)
H2 H 1.0249(12) 0.7337(11) -0.0447(9)
H3 H 0.9181(12) 0.6697(11) -0.1633(9)
H4 H 0.7410(12) 0.7057(10) -0.1741(9)
H5 H 0.4112(12) 0.6993(11) -0.2454(9)
H6 H 0.2413(12) 0.6652(11) -0.3067(9)
H7 H 0.0962(13) 0.7333(11) -0.2444(9)
H8 H 0.1212(12) 0.8343(11) -0.1173(9)
H9 H 0.0718(12) 0.999(1) 0.0885(9)
H10 H -0.0111(12) 1.0913(11) 0.1949(9)
H11 H 0.0943(12) 1.1675(11) 0.3124(9)
H12 H 0.2745(12) 1.1540(11) 0.3244(9)
H13 H 0.6159(13) 1.1605(11) 0.3985(9)
H14 H 0.7843(12) 1.1759(11) 0.4656(9)
H15 H 0.9273(12) 1.0952(11) 0.4063(9)
H16 H 0.9043(12) 1.0012(11) 0.2770(9)
Li2 Li 0.44807(15) 0.49472(14) 0.32510(11)
N9 N 0.53655(7) 0.43865(6) 0.39811(5)
N10 N 0.32584(7) 0.42041(6) 0.34707(5)
N11 N 0.36108(7) 0.54287(6) 0.24357(5)
N12 N 0.57151(7) 0.55941(6) 0.29369(5)
N13 N 0.40588(7) 0.34355(6) 0.44681(5)
N14 N 0.19029(7) 0.47960(6) 0.26819(5)
N15 N 0.49130(7) 0.64017(6) 0.19686(5)
N16 N 0.70517(7) 0.51148(6) 0.38258(5)
C33 C 0.77810(9) 0.40703(8) 0.51683(6)
C34 C 0.67998(8) 0.40838(7) 0.47709(6)
C35 C 0.64186(8) 0.45774(7) 0.41539(6)
C36 C 0.78536(9) 0.35386(8) 0.57569(7)
C37 C 0.69772(10) 0.30438(8) 0.59444(7)
C38 C 0.59950(9) 0.30575(8) 0.55446(6)
C39 C 0.59222(8) 0.35821(7) 0.49545(6)
C40 C 0.50377(8) 0.37909(7) 0.44414(6)
C41 C 0.17125(9) 0.29347(8) 0.46889(6)
C42 C 0.21545(8) 0.34094(7) 0.41571(6)
C43 C 0.32379(8) 0.36762(7) 0.40382(6)
C44 C 0.06234(9) 0.28541(9) 0.46659(7)
C45 C -0.00089(9) 0.32470(8) 0.41352(7)
C46 C 0.04334(8) 0.37428(8) 0.36180(6)
C47 C 0.15210(8) 0.38095(7) 0.36305(6)
C48 C 0.22452(8) 0.43007(7) 0.32099(6)
C49 C 0.11086(9) 0.61068(8) 0.15932(7)
C50 C 0.21320(8) 0.59495(7) 0.18457(6)
C51 C 0.25404(8) 0.53282(7) 0.23479(6)
C52 C 0.09706(9) 0.67776(9) 0.11241(7)
C53 C 0.18349(9) 0.72861(8) 0.09228(7)
C54 C 0.28565(9) 0.71284(8) 0.11748(7)
C55 C 0.30025(8) 0.64439(7) 0.16372(6)
C56 C 0.39216(8) 0.60931(7) 0.20208(6)
C57 C 0.72687(9) 0.71874(8) 0.19702(7)
C58 C 0.68169(8) 0.65420(7) 0.23707(6)
C59 C 0.57383(8) 0.61618(7) 0.23964(6)
C60 C 0.83358(9) 0.74302(9) 0.21344(7)
C61 C 0.89446(9) 0.70356(9) 0.26774(7)
C62 C 0.85002(9) 0.63964(8) 0.30814(7)
C63 C 0.74292(8) 0.61615(7) 0.29237(6)
C64 C 0.67117(8) 0.55715(7) 0.32637(6)
H17 H 0.8384(11) 0.4428(10) 0.5039(8)
H18 H 0.8536(12) 0.3546(11) 0.6049(9)
H19 H 0.7029(12) 0.2697(11) 0.6376(9)
H20 H 0.5435(13) 0.2720(11) 0.5695(9)
H21 H 0.2138(12) 0.2676(11) 0.5075(9)
H22 H 0.0281(13) 0.2523(12) 0.5037(10)
H23 H -0.0771(12) 0.3188(10) 0.4124(9)
H24 H 0.0017(11) 0.4044(10) 0.3267(8)
H25 H 0.0519(12) 0.5766(11) 0.1734(9)
H26 H 0.0252(12) 0.6902(11) 0.0934(9)
H27 H 0.1723(13) 0.7765(12) 0.0605(10)
H28 H 0.3422(12) 0.7493(11) 0.1044(9)
H29 H 0.6872(12) 0.7456(11) 0.1580(9)
H30 H 0.8651(12) 0.7885(11) 0.1873(9)
H31 H 0.9684(13) 0.7219(12) 0.276(1)
H32 H 0.8921(13) 0.6123(11) 0.3453(9)
Li3 Li 0.47969(17) 0.41601(15) 0.03018(12)
O1 O 0.45711(7) 0.39829(6) 0.13103(5)
O2 O 0.47560(7) 0.30728(6) -0.05210(5)
O3 O 0.60733(7) 0.49545(6) 0.01914(5)
C65 C 0.73898(13) 0.43906(11) 0.09823(10)
C66 C 0.70069(9) 0.49722(8) 0.04084(7)
C67 C 0.77953(11) 0.5570(1) 0.01056(9)
H33 H 0.4609(14) 0.2493(14) -0.0529(11)
H34 H 0.4492(13) 0.3383(13) 0.1387(10)
H35 H 0.4853(15) 0.3175(14) -0.1003(12)
H36 H 0.4312(15) 0.4329(14) 0.1686(12)
H37 H 0.6831(19) 0.4173(17) 0.1244(14)
H38 H 0.7875(19) 0.4765(17) 0.1416(14)
H39 H 0.776(2) 0.3895(18) 0.0730(14)
H40 H 0.747(2) 0.5857(19) -0.0280(15)
H41 H 0.8308(18) 0.5181(16) -0.0148(13)
H42 H 0.814(2) 0.6021(18) 0.0522(15)
Li4 Li 0.41436(17) 1.02150(15) 0.44798(12)
O4 O 0.42815(7) 1.13473(6) 0.41009(5)
O5 O 0.54188(7) 0.94715(6) 0.43774(5)
O6 O 0.28914(8) 0.95264(7) 0.40014(6)
C68 C 0.68804(12) 0.86134(11) 0.39528(9)
C69 C 0.57976(10) 0.89366(8) 0.38390(7)
C70 C 0.51837(11) 0.85763(9) 0.30706(7)
C71 C 0.18547(14) 0.87296(11) 0.28622(9)
C72 C 0.20223(10) 0.92880(9) 0.36823(8)
C73 C 0.10675(16) 0.9553(2) 0.41007(12)
H43 H 0.12760 0.98620 0.46490
H44 H 0.06210 0.89790 0.40880
H45 H 0.06790 0.99930 0.38400
H46 H 0.4242(14) 1.1974(14) 0.4278(11)
H47 H 0.4389(16) 1.1230(14) 0.3556(12)
H48 H 0.7153(14) 0.8793(13) 0.4500(11)
H49 H 0.730(2) 0.882(2) 0.3595(17)
H50 H 0.6850(16) 0.7933(16) 0.3830(12)
H51 H 0.4566(13) 0.8951(12) 0.3029(10)
H52 H 0.4963(15) 0.7918(14) 0.3039(11)
H53 H 0.5644(14) 0.8594(12) 0.2617(10)
H54 H 0.2566(19) 0.8672(16) 0.2627(13)
H55 H 0.1374(16) 0.9056(15) 0.2557(12)
H56 H 0.1505(16) 0.8125(16) 0.2826(12)
Li3A Li 0.52031(17) 0.58399(15) -0.03018(12)
O1A O 0.54289(7) 0.60171(6) -0.13103(5)
O2A O 0.52440(7) 0.69272(6) 0.05210(5)
O3A O 0.39267(7) 0.50455(6) -0.01914(5)
C65A C 0.26102(13) 0.56094(11) -0.09823(10)
C66A C 0.29931(9) 0.50278(8) -0.04084(7)
C67A C 0.22047(11) 0.4430(1) -0.01056(9)
H33A H 0.5391(14) 0.7507(14) 0.0529(11)
H34A H 0.5508(13) 0.6617(13) -0.1387(10)
H35A H 0.5147(15) 0.6825(14) 0.1003(12)
H36A H 0.5688(15) 0.5671(14) -0.1686(12)
H37A H 0.3169(19) 0.5827(17) -0.1244(14)
H38A H 0.2125(19) 0.5235(17) -0.1416(14)
H39A H 0.224(2) 0.6105(18) -0.0730(14)
H40A H 0.253(2) 0.4143(19) 0.0280(15)
H41A H 0.1692(18) 0.4819(16) 0.0148(13)
H42A H 0.186(2) 0.3979(18) -0.0522(15)
Li4A Li 0.58564(17) 0.97850(15) 0.55202(12)
O4A O 0.57185(7) 0.86527(6) 0.58991(5)
O5A O 0.45812(7) 1.05285(6) 0.56226(5)
O6A O 0.71086(8) 1.04736(7) 0.59986(6)
C68A C 0.31196(12) 1.13866(11) 0.60472(9)
C69A C 0.42024(10) 1.10634(8) 0.61610(7)
C70A C 0.48163(11) 1.14237(9) 0.69294(7)
C71A C 0.81453(14) 1.12704(11) 0.71378(9)
C72A C 0.79777(10) 1.07120(9) 0.63177(8)
C73A C 0.89325(16) 1.0447(2) 0.58993(12)
H43A H 0.87240 1.01380 0.53510
H44A H 0.93790 1.10210 0.59120
H45A H 0.93210 1.00070 0.61600
H46A H 0.5758(14) 0.8026(14) 0.5722(11)
H47A H 0.5611(16) 0.8770(14) 0.6444(12)
H48A H 0.2847(14) 1.1207(13) 0.5500(11)
H49A H 0.270(2) 1.118(2) 0.6405(17)
H50A H 0.3150(16) 1.2067(16) 0.6170(12)
H51A H 0.5434(13) 1.1049(12) 0.6971(10)
H52A H 0.5037(15) 1.2082(14) 0.6961(11)
H53A H 0.4356(14) 1.1406(12) 0.7383(10)
H54A H 0.7434(19) 1.1328(16) 0.7373(13)
H55A H 0.8626(16) 1.0944(15) 0.7443(12)
H56A H 0.8495(16) 1.1875(16) 0.7174(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 N1 1.994 1_555 1_555
N1 C3 1.371 1_555 1_555
N2 Li1 1.991 1_555 1_555
N3 Li1 1.973 1_555 1_555
N4 Li1 1.969 1_555 1_555
N5 C8 1.343 1_555 1_555
N6 C16 1.328 1_555 1_555
N7 C24 1.344 1_555 1_555
N8 C3 1.332 1_555 1_555
C1 C2 1.392 1_555 1_555
C2 C3 1.465 1_555 1_555
C4 C1 1.393 1_555 1_555
C5 C4 1.404 1_555 1_555
C6 C5 1.391 1_555 1_555
C7 C2 1.404 1_555 1_555
C8 N1 1.359 1_555 1_555
C9 C10 1.393 1_555 1_555
C10 C11 1.468 1_555 1_555
C11 N2 1.366 1_555 1_555
C12 C9 1.394 1_555 1_555
C13 C12 1.403 1_555 1_555
C14 C13 1.388 1_555 1_555
C15 C10 1.399 1_555 1_555
C16 N2 1.367 1_555 1_555
C17 C18 1.392 1_555 1_555
C18 C19 1.458 1_555 1_555
C19 N3 1.361 1_555 1_555
C20 C17 1.389 1_555 1_555
C21 C20 1.401 1_555 1_555
C22 C21 1.394 1_555 1_555
C23 C18 1.402 1_555 1_555
C24 N3 1.362 1_555 1_555
C25 C26 1.471 1_555 1_555
C26 N4 1.363 1_555 1_555
C27 C25 1.394 1_555 1_555
C28 C27 1.389 1_555 1_555
C29 C28 1.404 1_555 1_555
C30 C29 1.388 1_555 1_555
C31 C25 1.404 1_555 1_555
C32 N4 1.364 1_555 1_555
H1 C1 0.979 1_555 1_555
H2 C4 0.990 1_555 1_555
H3 C5 1.004 1_555 1_555
H4 C6 0.956 1_555 1_555
H5 C9 0.944 1_555 1_555
H6 C12 0.970 1_555 1_555
H7 C13 0.968 1_555 1_555
H8 C14 0.960 1_555 1_555
H9 C17 0.958 1_555 1_555
H10 C20 0.989 1_555 1_555
H11 C21 0.984 1_555 1_555
H12 C22 0.980 1_555 1_555
H13 C27 0.983 1_555 1_555
H14 C28 0.984 1_555 1_555
H15 C29 0.983 1_555 1_555
H16 C30 0.991 1_555 1_555
Li2 N9 1.954 1_555 1_555
N9 C35 1.364 1_555 1_555
N10 Li2 1.962 1_555 1_555
N11 Li2 1.989 1_555 1_555
N12 Li2 1.967 1_555 1_555
N13 C40 1.341 1_555 1_555
N14 C48 1.330 1_555 1_555
N15 C56 1.343 1_555 1_555
N16 C35 1.331 1_555 1_555
C33 C34 1.392 1_555 1_555
C34 C35 1.466 1_555 1_555
C36 C33 1.395 1_555 1_555
C37 C36 1.397 1_555 1_555
C38 C37 1.395 1_555 1_555
C39 C34 1.401 1_555 1_555
C40 N9 1.358 1_555 1_555
C41 C42 1.392 1_555 1_555
C42 C43 1.464 1_555 1_555
C43 N10 1.361 1_555 1_555
C44 C41 1.391 1_555 1_555
C45 C44 1.401 1_555 1_555
C46 C45 1.391 1_555 1_555
C47 C42 1.403 1_555 1_555
C48 N10 1.365 1_555 1_555
C49 C50 1.393 1_555 1_555
C50 C51 1.455 1_555 1_555
C51 N11 1.366 1_555 1_555
C52 C49 1.390 1_555 1_555
C53 C52 1.405 1_555 1_555
C54 C53 1.391 1_555 1_555
C55 C50 1.406 1_555 1_555
C56 N11 1.370 1_555 1_555
C57 C58 1.397 1_555 1_555
C58 C59 1.471 1_555 1_555
C59 N12 1.363 1_555 1_555
C60 C57 1.391 1_555 1_555
C61 C60 1.402 1_555 1_555
C62 C61 1.391 1_555 1_555
C63 C58 1.405 1_555 1_555
C64 N12 1.363 1_555 1_555
H17 C33 0.975 1_555 1_555
H18 C36 0.977 1_555 1_555
H19 C37 0.980 1_555 1_555
H20 C38 0.931 1_555 1_555
H21 C41 0.974 1_555 1_555
H22 C44 0.991 1_555 1_555
H23 C45 0.974 1_555 1_555
H24 C46 0.960 1_555 1_555
H25 C49 0.956 1_555 1_555
H26 C52 0.990 1_555 1_555
H27 C53 0.974 1_555 1_555
H28 C54 0.944 1_555 1_555
H29 C57 0.969 1_555 1_555
H30 C60 0.959 1_555 1_555
H31 C61 0.965 1_555 1_555
H32 C62 0.965 1_555 1_555
Li3 O1 1.863 1_555 1_555
O1 H34 0.901 1_555 1_555
O2 Li3 1.890 1_555 1_555
O3 Li3 1.998 1_555 1_555
C65 C66 1.494 1_555 1_555
C66 O3 1.225 1_555 1_555
C67 C66 1.490 1_555 1_555
H33 O2 0.844 1_555 1_555
H35 O2 0.896 1_555 1_555
H36 O1 0.835 1_555 1_555
H37 C65 0.950 1_555 1_555
H38 C65 0.993 1_555 1_555
H39 C65 0.925 1_555 1_555
H40 C67 0.937 1_555 1_555
H41 C67 0.954 1_555 1_555
H42 C67 0.939 1_555 1_555
Li4 O4 1.880 1_555 1_555
O4 H46 0.896 1_555 1_555
O5 Li4 1.986 1_555 1_555
O6 Li4 1.895 1_555 1_555
C68 C69 1.492 1_555 1_555
C69 O5 1.228 1_555 1_555
C70 C69 1.486 1_555 1_555
C71 C72 1.485 1_555 1_555
C72 O6 1.211 1_555 1_555
C73 C72 1.491 1_555 1_555
H43 C73 0.980 1_555 1_555
H44 C73 0.980 1_555 1_555
H45 C73 0.980 1_555 1_555
H47 O4 0.949 1_555 1_555
H48 C68 0.969 1_555 1_555
H49 C68 0.934 1_555 1_555
H50 C68 0.956 1_555 1_555
H51 C70 0.981 1_555 1_555
H52 C70 0.966 1_555 1_555
H53 C70 1.022 1_555 1_555
H54 C71 1.024 1_555 1_555
H55 C71 0.978 1_555 1_555
H56 C71 0.949 1_555 1_555
Li3A O3 2.002 1_555 1_555
O1A Li3A 1.863 1_555 1_555
O2A Li3A 1.890 1_555 1_555
O3A Li3 2.002 1_555 1_555
C65A C66A 1.494 1_555 1_555
C66A O3A 1.225 1_555 1_555
C67A C66A 1.490 1_555 1_555
H33A O2A 0.844 1_555 1_555
H34A O1A 0.901 1_555 1_555
H35A O2A 0.896 1_555 1_555
H36A O1A 0.835 1_555 1_555
H37A C65A 0.950 1_555 1_555
H38A C65A 0.993 1_555 1_555
H39A C65A 0.925 1_555 1_555
H40A C67A 0.937 1_555 1_555
H41A C67A 0.954 1_555 1_555
H42A C67A 0.939 1_555 1_555
Li4A O5 1.981 1_555 1_555
O4A Li4A 1.880 1_555 1_555
O5A Li4 1.981 1_555 1_555
O6A Li4A 1.895 1_555 1_555
C68A C69A 1.492 1_555 1_555
C69A O5A 1.228 1_555 1_555
C70A C69A 1.486 1_555 1_555
C71A C72A 1.485 1_555 1_555
C72A O6A 1.211 1_555 1_555
C73A C72A 1.491 1_555 1_555
H43A C73A 0.980 1_555 1_555
H44A C73A 0.980 1_555 1_555
H45A C73A 0.980 1_555 1_555
H46A O4A 0.896 1_555 1_555
H47A O4A 0.949 1_555 1_555
H48A C68A 0.969 1_555 1_555
H49A C68A 0.934 1_555 1_555
H50A C68A 0.956 1_555 1_555
H51A C70A 0.981 1_555 1_555
H52A C70A 0.966 1_555 1_555
H53A C70A 1.022 1_555 1_555
H54A C71A 1.024 1_555 1_555
H55A C71A 0.978 1_555 1_555
H56A C71A 0.949 1_555 1_555
N5 C11 1.336 1_555 1_555
N6 C19 1.338 1_555 1_555
N7 C26 1.351 1_555 1_555
N8 C32 1.339 1_555 1_555
C6 C7 1.393 1_555 1_555
C7 C8 1.462 1_555 1_555
C14 C15 1.389 1_555 1_555
C15 C16 1.461 1_555 1_555
C22 C23 1.394 1_555 1_555
C23 C24 1.477 1_555 1_555
C30 C31 1.393 1_555 1_555
C31 C32 1.459 1_555 1_555
N13 C43 1.342 1_555 1_555
N14 C51 1.336 1_555 1_555
N15 C59 1.344 1_555 1_555
N16 C64 1.339 1_555 1_555
C38 C39 1.390 1_555 1_555
C39 C40 1.469 1_555 1_555
C46 C47 1.390 1_555 1_555
C47 C48 1.464 1_555 1_555
C54 C55 1.399 1_555 1_555
C55 C56 1.467 1_555 1_555
C62 C63 1.393 1_555 1_555
C63 C64 1.459 1_555 1_555
Li3A O3A 1.998 1_555 1_555
Li4A O5A 1.986 1_555 1_555
#END

data_CSD_CIF_REJBAK
_audit_creation_date 2006-10-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD REJBAK
_database_code_depnum_ccdc_archive 'CCDC 614723'
_chemical_formula_sum 'C14 H28 Cs1 Li1 N2 O4'
_chemical_formula_moiety
;
C14 H28 Li1 N2 O4 1+,Cs1 1-
;
_journal_coden_Cambridge 1278
_journal_volume 110
_journal_year 2006
_journal_page_first 12293
_journal_name_full 'J.Phys.Chem.B '
loop_
_publ_author_name
"A.S.Ichimura"
"R.H.Huang"
"Qingshan Xie"
"P.Morganelli"
"A.Burns"
"J.L.Dye"
_chemical_name_systematic
;
(2.1.1)Cryptand-lithium ceside
;
_cell_volume   2534.589
_exptl_crystal_density_diffrn 1.122
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1194
_refine_ls_wR_factor_gt 0.1194
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/m'
_symmetry_Int_Tables_number 12
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,z
8 -1/2+x,-1/2-y,z
_cell_length_a 23.748(15)
_cell_length_b 13.434(8)
_cell_length_c 8.212(12)
_cell_angle_alpha 90
_cell_angle_beta 75.34(9)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cs 1.67
Li 1.16
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cs1 Cs 0.40513(7) 0.00000 0.8213(3)
Li1 Li 0.1016(9) 0.00000 0.6788(29)
O1 O 0.0279(4) 0.0956(8) 0.7277(11)
O2 O 0.1485(5) 0.00000 0.4177(14)
O3 O 0.1414(5) 0.00000 0.8843(12)
N1 N 0.1407(7) 0.1521(14) 0.6527(16)
C1 C 0.0965(13) 0.2258(17) 0.6775(23)
H1 H 0.1002(13) 0.2680(17) 0.7702(23)
H2 H 0.1038(13) 0.2672(17) 0.5776(23)
C2 C 0.0383(18) 0.1916(19) 0.7117(51)
H3 H 0.0168(18) 0.2234(19) 0.8149(51)
H4 H 0.0219(18) 0.2156(19) 0.6222(51)
C3 C -0.0262(6) 0.0492(15) 0.7605(20)
H5 H -0.0490(6) 0.0716(15) 0.8696(20)
H6 H -0.0459(6) 0.0716(15) 0.6772(20)
C4 C 0.1815(11) 0.1581(19) 0.4884(31)
H7 H 0.1752(11) 0.2205(19) 0.4361(31)
H8 H 0.2207(11) 0.1595(19) 0.5037(31)
C5 C 0.1780(12) 0.0864(30) 0.3872(23)
H9 H 0.2180(12) 0.0671(30) 0.3375(23)
H10 H 0.1646(12) 0.1175(30) 0.2973(23)
C6 C 0.1721(10) 0.0886(24) 0.8798(24)
H11 H 0.1581(10) 0.1179(24) 0.9906(24)
H12 H 0.2121(10) 0.0692(24) 0.8708(24)
C7 C 0.1748(15) 0.1602(21) 0.7760(43)
H13 H 0.2153(15) 0.1686(21) 0.7154(43)
H14 H 0.1630(15) 0.2206(21) 0.8404(43)
O1F O 0.0279(4) -0.0956(8) 0.7277(11)
N1F N 0.1407(7) -0.1521(14) 0.6527(16)
C1F C 0.0965(13) -0.2258(17) 0.6775(23)
H1F H 0.1002(13) -0.2680(17) 0.7702(23)
H2F H 0.1038(13) -0.2672(17) 0.5776(23)
C2F C 0.0383(18) -0.1916(19) 0.7117(51)
H3F H 0.0168(18) -0.2234(19) 0.8149(51)
H4F H 0.0219(18) -0.2156(19) 0.6222(51)
C3F C -0.0262(6) -0.0492(15) 0.7605(20)
H5F H -0.0490(6) -0.0716(15) 0.8696(20)
H6F H -0.0459(6) -0.0716(15) 0.6772(20)
C4F C 0.1815(11) -0.1581(19) 0.4884(31)
H7F H 0.1752(11) -0.2205(19) 0.4361(31)
H8F H 0.2207(11) -0.1595(19) 0.5037(31)
C5F C 0.1780(12) -0.0864(30) 0.3872(23)
H9F H 0.2180(12) -0.0671(30) 0.3375(23)
H10F H 0.1646(12) -0.1175(30) 0.2973(23)
C6F C 0.1721(10) -0.0886(24) 0.8798(24)
H11F H 0.1581(10) -0.1179(24) 0.9906(24)
H12F H 0.2121(10) -0.0692(24) 0.8708(24)
C7F C 0.1748(15) -0.1602(21) 0.7760(43)
H13F H 0.2153(15) -0.1686(21) 0.7154(43)
H14F H 0.1630(15) -0.2206(21) 0.8404(43)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 O1 2.126 1_555 1_555
O1 C2 1.313 1_555 1_555
O2 Li1 2.152 1_555 1_555
O3 Li1 2.133 1_555 1_555
N1 Li1 2.232 1_555 1_555
C1 N1 1.420 1_555 1_555
H1 C1 0.971 1_555 1_555
H2 C1 0.970 1_555 1_555
C2 C1 1.416 1_555 1_555
H3 C2 0.971 1_555 1_555
H4 C2 0.970 1_555 1_555
C3 O1 1.392 1_555 1_555
H5 C3 0.970 1_555 1_555
H6 C3 0.969 1_555 1_555
C4 N1 1.451 1_555 1_555
H7 C4 0.971 1_555 1_555
H8 C4 0.971 1_555 1_555
C5 O2 1.346 1_555 1_555
H9 C5 0.969 1_555 1_555
H10 C5 0.969 1_555 1_555
C6 O3 1.391 1_555 1_555
H11 C6 0.970 1_555 1_555
H12 C6 0.970 1_555 1_555
C7 N1 1.452 1_555 1_555
H13 C7 0.971 1_555 1_555
H14 C7 0.970 1_555 1_555
O1F Li1 2.126 1_555 1_555
N1F Li1 2.232 1_555 1_555
C1F N1F 1.420 1_555 1_555
H1F C1F 0.971 1_555 1_555
H2F C1F 0.970 1_555 1_555
C2F O1F 1.313 1_555 1_555
H3F C2F 0.971 1_555 1_555
H4F C2F 0.970 1_555 1_555
C3F C3 1.322 1_555 1_555
H5F C3F 0.970 1_555 1_555
H6F C3F 0.969 1_555 1_555
C4F N1F 1.451 1_555 1_555
H7F C4F 0.971 1_555 1_555
H8F C4F 0.971 1_555 1_555
C5F O2 1.346 1_555 1_555
H9F C5F 0.969 1_555 1_555
H10F C5F 0.969 1_555 1_555
C6F O3 1.391 1_555 1_555
H11F C6F 0.970 1_555 1_555
H12F C6F 0.970 1_555 1_555
C7F N1F 1.452 1_555 1_555
H13F C7F 0.971 1_555 1_555
H14F C7F 0.970 1_555 1_555
C4 C5 1.289 1_555 1_555
C6 C7 1.276 1_555 1_555
O1F C3F 1.392 1_555 1_555
C1F C2F 1.416 1_555 1_555
C4F C5F 1.289 1_555 1_555
C6F C7F 1.276 1_555 1_555
#END

data_CSD_CIF_RESYAP
_audit_creation_date 1997-10-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RESYAP
_database_code_depnum_ccdc_fiz 'CSD 406754'
_chemical_formula_sum 'C52 H60 Li1 N9 O1'
_chemical_formula_moiety
;
C32 H16 Li1 N8 1-,C16 H36 N1 1+,C4 H8 O1
;
_journal_coden_Cambridge 29
_journal_volume 623
_journal_year 1997
_journal_page_first 1281
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"B.Latte"
"B.Assmann"
"H.Homborg"
_chemical_name_systematic
;
Tetra-n-butylammonium (phthalocyaninato)-lithium tetrahydrofuran solvate
;
_cell_volume   4679.548
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.184
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0634
_refine_ls_wR_factor_gt 0.0634
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2-y,1/2+z
3 -x,-y,-z
4 -x,-1/2+y,-1/2-z
_cell_length_a 12.455(5)
_cell_length_b 23.396(5)
_cell_length_c 16.120(5)
_cell_angle_alpha 90
_cell_angle_beta 94.986(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.28
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.4681(5) 0.1156(3) 0.1537(4)
N1 N 0.3229(2) 0.13350(11) 0.1046(2)
N2 N 0.4059(2) 0.06366(11) 0.2329(2)
N3 N 0.6124(2) 0.10030(11) 0.2087(2)
N4 N 0.5269(2) 0.17517(11) 0.0862(2)
N5 N 0.3638(2) 0.20986(11) 0.0103(2)
N6 N 0.7160(2) 0.16726(12) 0.1336(2)
N7 N 0.5684(2) 0.03351(11) 0.3152(2)
N8 N 0.2170(2) 0.07069(11) 0.1844(2)
N9 N 0.4648(2) 0.33362(12) 0.2409(2)
C1 C 0.2294(3) 0.10917(14) 0.1248(2)
C2 C 0.1374(3) 0.13327(14) 0.0743(2)
C3 C 0.0273(3) 0.1238(2) 0.0706(2)
H1 H -0.0013(3) 0.0959(2) 0.1033(2)
C4 C -0.0383(3) 0.1569(2) 0.0168(3)
H2 H -0.1125(3) 0.1512(2) 0.0135(3)
C5 C 0.0033(3) 0.1989(2) -0.0326(2)
H3 H -0.0432(3) 0.2205(2) -0.0684(2)
C6 C 0.1137(3) 0.2088(2) -0.0290(2)
H4 H 0.1419(3) 0.2369(2) -0.0616(2)
C7 C 0.1802(3) 0.17556(14) 0.0245(2)
C8 C 0.2963(3) 0.17407(14) 0.0451(2)
C9 C 0.4707(3) 0.20929(14) 0.0303(2)
C10 C 0.5437(3) 0.24812(14) -0.0088(2)
C11 C 0.5268(3) 0.29194(14) -0.0670(2)
H5 H 0.4578(3) 0.30204(14) -0.0887(2)
C12 C 0.6172(3) 0.3199(2) -0.0914(2)
H6 H 0.6085(3) 0.3484(2) -0.1316(2)
C13 C 0.7201(3) 0.3064(2) -0.0574(2)
H7 H 0.7787(3) 0.3265(2) -0.0746(2)
C14 C 0.7372(3) 0.26355(15) 0.0019(2)
H8 H 0.8062(3) 0.25449(15) 0.0249(2)
C15 C 0.6470(3) 0.23466(14) 0.0256(2)
C16 C 0.6332(3) 0.18881(14) 0.0859(2)
C17 C 0.7045(3) 0.12734(14) 0.1910(2)
C18 C 0.7944(3) 0.10870(15) 0.2485(2)
C19 C 0.9019(3) 0.1244(2) 0.2599(2)
H9 H 0.9301(3) 0.1516(2) 0.2258(2)
C20 C 0.9658(3) 0.0988(2) 0.3231(2)
H10 H 1.0383(3) 0.1088(2) 0.3315(2)
C21 C 0.9239(3) 0.0580(2) 0.3750(2)
H11 H 0.9689(3) 0.0409(2) 0.4169(2)
C22 C 0.8165(3) 0.0428(2) 0.3648(2)
H12 H 0.7882(3) 0.0164(2) 0.4001(2)
C23 C 0.7518(3) 0.06803(14) 0.3007(2)
C24 C 0.6368(3) 0.06479(14) 0.2741(2)
C25 C 0.4615(3) 0.03500(13) 0.2960(2)
C26 C 0.3869(3) 0.00256(13) 0.3434(2)
C27 C 0.4022(3) -0.03113(15) 0.4149(2)
H13 H 0.4706(3) -0.03723(15) 0.4414(2)
C28 C 0.3122(3) -0.0549(2) 0.4445(2)
H14 H 0.3198(3) -0.0774(2) 0.4923(2)
C29 C 0.2099(3) -0.0462(2) 0.4046(2)
H15 H 0.1508(3) -0.0635(2) 0.4257(2)
C30 C 0.1939(3) -0.0122(2) 0.3341(2)
H16 H 0.1255(3) -0.0060(2) 0.3077(2)
C31 C 0.2854(3) 0.01239(14) 0.3046(2)
C32 C 0.2989(3) 0.05147(14) 0.2351(2)
C33 C 0.3786(3) 0.30079(14) 0.2821(2)
H17 H 0.4026(3) 0.29571(14) 0.3404(2)
H18 H 0.3136(3) 0.32384(14) 0.2792(2)
C34 C 0.3503(3) 0.2427(2) 0.2448(2)
H19 H 0.4125(3) 0.2177(2) 0.2528(2)
H20 H 0.3315(3) 0.2466(2) 0.1854(2)
C35 C 0.2560(3) 0.2163(2) 0.2856(2)
H21 H 0.2543(3) 0.1756(2) 0.2743(2)
H22 H 0.2680(3) 0.2213(2) 0.3454(2)
C36 C 0.1482(3) 0.2414(2) 0.2565(3)
H23 H 0.0930(3) 0.2229(2) 0.2846(3)
H24 H 0.1345(3) 0.2358(2) 0.1975(3)
H25 H 0.1483(3) 0.2816(2) 0.2687(3)
C37 C 0.4781(3) 0.39151(14) 0.2833(2)
H26 H 0.5285(3) 0.41398(14) 0.2542(2)
H27 H 0.4092(3) 0.41109(14) 0.2773(2)
C38 C 0.5171(4) 0.3900(2) 0.3742(3)
H28 H 0.5737(4) 0.3617(2) 0.3834(3)
H29 H 0.4582(4) 0.3792(2) 0.4065(3)
C39 C 0.5597(5) 0.4477(2) 0.4025(4)
H30 H 0.5788(5) 0.4679(2) 0.3534(4)
H31 H 0.5002(5) 0.4684(2) 0.4234(4)
C40 C 0.6362(8) 0.4519(3) 0.4550(7)
H32 H 0.6520(8) 0.4916(3) 0.4653(7)
H33 H 0.6980(8) 0.4335(3) 0.4353(7)
H34 H 0.6188(8) 0.4340(3) 0.5057(7)
C41 C 0.5693(3) 0.2991(2) 0.2506(2)
H35 H 0.5837(3) 0.2888(2) 0.3088(2)
H36 H 0.5582(3) 0.2638(2) 0.2193(2)
C42 C 0.6683(3) 0.3284(2) 0.2226(2)
H37 H 0.6623(3) 0.3313(2) 0.1624(2)
H38 H 0.6736(3) 0.3668(2) 0.2454(2)
C43 C 0.7684(3) 0.2948(2) 0.2517(3)
H39 H 0.7738(3) 0.2925(2) 0.3120(3)
H40 H 0.7610(3) 0.2562(2) 0.2301(3)
C44 C 0.8696(4) 0.3202(2) 0.2250(4)
H41 H 0.9299(4) 0.2971(2) 0.2453(4)
H42 H 0.8784(4) 0.3582(2) 0.2473(4)
H43 H 0.8656(4) 0.3218(2) 0.1653(4)
C45 C 0.4339(3) 0.3429(2) 0.1488(2)
H44 H 0.4884(3) 0.3668(2) 0.1269(2)
H45 H 0.4358(3) 0.3062(2) 0.1209(2)
C46 C 0.3254(3) 0.3697(2) 0.1261(2)
H46 H 0.2699(3) 0.3473(2) 0.1496(2)
H47 H 0.3241(3) 0.4079(2) 0.1493(2)
C47 C 0.3024(4) 0.3725(2) 0.0330(3)
H48 H 0.3525(4) 0.3992(2) 0.0111(3)
H49 H 0.3160(4) 0.3352(2) 0.0098(3)
C48 C 0.1923(5) 0.3900(3) 0.0042(3)
H50 H 0.1844(5) 0.3908(3) -0.0555(3)
H51 H 0.1785(5) 0.4274(3) 0.0254(3)
H52 H 0.1419(5) 0.3633(3) 0.0241(3)
O1 O 0.2118(3) 0.4183(2) 0.3099(2)
C49 C 0.1029(4) 0.4216(2) 0.2878(4)
H53 H 0.0705(4) 0.3841(2) 0.2919(4)
H54 H 0.0903(4) 0.4346(2) 0.2307(4)
C50 C 0.0553(4) 0.4607(3) 0.3421(4)
H55 H -0.0004(4) 0.4414(3) 0.3701(4)
H56 H 0.0223(4) 0.4922(3) 0.3101(4)
C51 C 0.1383(4) 0.4822(2) 0.4032(3)
H57 H 0.1226(4) 0.4723(2) 0.4593(3)
H58 H 0.1454(4) 0.5234(2) 0.3990(3)
C52 C 0.2382(4) 0.4524(2) 0.3799(3)
H59 H 0.2920(4) 0.4804(2) 0.3677(3)
H60 H 0.2678(4) 0.4290(2) 0.4259(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 N1 1.955 1_555 1_555
N1 C1 1.361 1_555 1_555
N2 Li1 1.969 1_555 1_555
N3 Li1 1.967 1_555 1_555
N4 Li1 1.950 1_555 1_555
N5 C8 1.343 1_555 1_555
N6 C16 1.331 1_555 1_555
N7 C24 1.341 1_555 1_555
N8 C1 1.335 1_555 1_555
N9 C33 1.519 1_555 1_555
C1 C2 1.460 1_555 1_555
C2 C3 1.385 1_555 1_555
C3 H1 0.929 1_555 1_555
C4 C3 1.377 1_555 1_555
H2 C4 0.931 1_555 1_555
C5 C4 1.393 1_555 1_555
H3 C5 0.930 1_555 1_555
C6 C5 1.391 1_555 1_555
H4 C6 0.929 1_555 1_555
C7 C2 1.408 1_555 1_555
C8 N1 1.369 1_555 1_555
C9 N4 1.353 1_555 1_555
C10 C9 1.466 1_555 1_555
C11 C10 1.393 1_555 1_555
H5 C11 0.930 1_555 1_555
C12 C11 1.388 1_555 1_555
H6 C12 0.930 1_555 1_555
C13 C12 1.386 1_555 1_555
H7 C13 0.931 1_555 1_555
C14 C13 1.389 1_555 1_555
H8 C14 0.930 1_555 1_555
C15 C10 1.392 1_555 1_555
C16 N4 1.362 1_555 1_555
C17 N3 1.362 1_555 1_555
C18 C17 1.457 1_555 1_555
C19 C18 1.385 1_555 1_555
H9 C19 0.930 1_555 1_555
C20 C19 1.374 1_555 1_555
H10 C20 0.931 1_555 1_555
C21 C20 1.400 1_555 1_555
H11 C21 0.930 1_555 1_555
C22 C21 1.380 1_555 1_555
H12 C22 0.930 1_555 1_555
C23 C18 1.404 1_555 1_555
C24 N3 1.356 1_555 1_555
C25 N2 1.357 1_555 1_555
C26 C25 1.465 1_555 1_555
C27 C26 1.396 1_555 1_555
H13 C27 0.930 1_555 1_555
C28 C27 1.373 1_555 1_555
H14 C28 0.931 1_555 1_555
C29 C28 1.391 1_555 1_555
H15 C29 0.930 1_555 1_555
C30 C29 1.387 1_555 1_555
H16 C30 0.930 1_555 1_555
C31 C26 1.380 1_555 1_555
C32 N2 1.366 1_555 1_555
C33 H17 0.968 1_555 1_555
H18 C33 0.970 1_555 1_555
C34 C33 1.515 1_555 1_555
H19 C34 0.970 1_555 1_555
H20 C34 0.970 1_555 1_555
C35 C34 1.526 1_555 1_555
H21 C35 0.969 1_555 1_555
H22 C35 0.970 1_555 1_555
C36 C35 1.503 1_555 1_555
H23 C36 0.959 1_555 1_555
H24 C36 0.961 1_555 1_555
H25 C36 0.961 1_555 1_555
C37 N9 1.520 1_555 1_555
H26 C37 0.970 1_555 1_555
H27 C37 0.970 1_555 1_555
C38 C37 1.504 1_555 1_555
H28 C38 0.969 1_555 1_555
H29 C38 0.969 1_555 1_555
C39 C38 1.507 1_555 1_555
H30 C39 0.969 1_555 1_555
H31 C39 0.970 1_555 1_555
C40 C39 1.222 1_555 1_555
H32 C40 0.961 1_555 1_555
H33 C40 0.960 1_555 1_555
H34 C40 0.960 1_555 1_555
C41 N9 1.528 1_555 1_555
H35 C41 0.970 1_555 1_555
H36 C41 0.971 1_555 1_555
C42 C41 1.514 1_555 1_555
H37 C42 0.969 1_555 1_555
H38 C42 0.971 1_555 1_555
C43 C42 1.514 1_555 1_555
H39 C43 0.970 1_555 1_555
H40 C43 0.969 1_555 1_555
C44 C43 1.490 1_555 1_555
H41 C44 0.959 1_555 1_555
H42 C44 0.962 1_555 1_555
H43 C44 0.960 1_555 1_555
C45 N9 1.517 1_555 1_555
H44 C45 0.969 1_555 1_555
H45 C45 0.971 1_555 1_555
C46 C45 1.506 1_555 1_555
H46 C46 0.970 1_555 1_555
H47 C46 0.969 1_555 1_555
C47 C46 1.505 1_555 1_555
H48 C47 0.971 1_555 1_555
H49 C47 0.970 1_555 1_555
C48 C47 1.467 1_555 1_555
H50 C48 0.959 1_555 1_555
H51 C48 0.960 1_555 1_555
H52 C48 0.960 1_555 1_555
O1 C49 1.374 1_555 1_555
C49 H53 0.970 1_555 1_555
H54 C49 0.969 1_555 1_555
C50 C49 1.430 1_555 1_555
H55 C50 0.971 1_555 1_555
H56 C50 0.970 1_555 1_555
C51 C50 1.454 1_555 1_555
H57 C51 0.970 1_555 1_555
H58 C51 0.971 1_555 1_555
C52 O1 1.398 1_555 1_555
H59 C52 0.969 1_555 1_555
H60 C52 0.968 1_555 1_555
N5 C9 1.342 1_555 1_555
N6 C17 1.331 1_555 1_555
N7 C25 1.341 1_555 1_555
N8 C32 1.329 1_555 1_555
C6 C7 1.382 1_555 1_555
C7 C8 1.456 1_555 1_555
C14 C15 1.393 1_555 1_555
C15 C16 1.468 1_555 1_555
C22 C23 1.386 1_555 1_555
C23 C24 1.461 1_555 1_555
C30 C31 1.396 1_555 1_555
C31 C32 1.467 1_555 1_555
C51 C52 1.502 1_555 1_555
#END

data_CSD_CIF_RESYET
_audit_creation_date 1997-10-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RESYET
_database_code_depnum_ccdc_fiz 'CSD 406755'
_chemical_formula_sum 'C64 H89 F1 Li1 N10 O0.5'
_chemical_formula_moiety
;
C32 H16 Li1 N8 1-,2(C16 H36 N1 1+),F1 1-,0.5(H2 O1)
;
_journal_coden_Cambridge 29
_journal_volume 623
_journal_year 1997
_journal_page_first 1281
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"B.Latte"
"B.Assmann"
"H.Homborg"
_chemical_name_systematic
;
bis(Tetra-n-butylammonium) phthalocyaninato-lithium fluoride hemihydrate
;
_cell_volume   1553.402
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.103
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
The F anion and the hydrate are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1327
_refine_ls_wR_factor_gt 0.1327
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.648(1)
_cell_length_b 12.620(2)
_cell_length_c 14.866(5)
_cell_angle_alpha 82.44(2)
_cell_angle_beta 87.01(2)
_cell_angle_gamma 75.020(12)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Li 1.29
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 1.00000 0.00000 0.00000
N1 N 1.1456(12) -0.1379(8) 0.0586(6)
N2 N 1.0605(11) -0.0497(7) -0.1194(6)
N3 N 1.2358(12) -0.2284(8) -0.0750(6)
N4 N 1.0901(12) -0.1109(8) 0.2172(6)
C1 C 1.1557(14) -0.1705(10) 0.1500(8)
C2 C 1.2414(14) -0.2862(9) 0.1658(7)
C3 C 1.2775(14) -0.3577(11) 0.2436(8)
H1 H 1.2508(14) -0.3336(11) 0.3002(8)
C4 C 1.3554(16) -0.4680(12) 0.2360(8)
H2 H 1.3830(16) -0.5179(12) 0.2880(8)
C5 C 1.3924(16) -0.5037(11) 0.1494(9)
H3 H 1.4445(16) -0.5773(11) 0.1452(9)
C6 C 1.3522(15) -0.4308(12) 0.0698(8)
H4 H 1.3740(15) -0.4544(12) 0.0128(8)
C7 C 1.2777(14) -0.3209(11) 0.0803(8)
C8 C 1.2190(15) -0.2253(10) 0.0148(8)
C9 C 1.1660(14) -0.1450(9) -0.1369(7)
C10 C 1.1894(15) -0.1475(10) -0.2333(7)
C11 C 1.2900(16) -0.2259(11) -0.2840(8)
H5 H 1.3592(16) -0.2901(11) -0.2572(8)
C12 C 1.2770(19) -0.1990(14) -0.3779(9)
H6 H 1.3396(19) -0.2487(14) -0.4144(9)
C13 C 1.1767(20) -0.1027(14) -0.4206(10)
H7 H 1.1731(20) -0.0895(14) -0.4836(10)
C14 C 1.0818(15) -0.0264(11) -0.3677(8)
H8 H 1.0149(15) 0.0387(11) -0.3949(8)
C15 C 1.0885(15) -0.0489(10) -0.2738(8)
C16 C 1.0094(15) 0.0093(10) -0.2006(7)
N5 N 0.7250(12) -0.2596(8) 0.2511(6)
C17 C 0.7593(14) -0.1942(11) 0.1629(7)
H9 H 0.7524(14) -0.1193(11) 0.1748(7)
H10 H 0.8689(14) -0.2259(11) 0.1444(7)
C18 C 0.6533(16) -0.1881(11) 0.0847(9)
H11 H 0.5452(16) -0.1470(11) 0.0983(9)
H12 H 0.6502(16) -0.2621(11) 0.0751(9)
C19 C 0.7163(18) -0.1319(12) -0.0002(8)
H13 H 0.8273(18) -0.1701(12) -0.0102(8)
H14 H 0.7129(18) -0.0567(12) 0.0089(8)
C20 C 0.6216(20) -0.1298(13) -0.0845(10)
H15 H 0.6666(20) -0.0932(13) -0.1361(10)
H16 H 0.512(2) -0.0907(13) -0.0757(10)
H17 H 0.6266(20) -0.2041(13) -0.0949(10)
C21 C 0.5585(15) -0.2042(11) 0.2875(8)
H18 H 0.4798(15) -0.2032(11) 0.2430(8)
H19 H 0.5356(15) -0.2491(11) 0.3422(8)
C22 C 0.5376(16) -0.0859(11) 0.3094(9)
H20 H 0.6197(16) -0.0845(11) 0.3509(9)
H21 H 0.5491(16) -0.0381(11) 0.2541(9)
C23 C 0.3818(18) -0.0466(13) 0.3499(11)
H22 H 0.3722(18) -0.0952(13) 0.4050(11)
H23 H 0.3012(18) -0.0508(13) 0.3085(11)
C24 C 0.3482(20) 0.0694(13) 0.3726(12)
H24 H 0.2426(20) 0.0900(13) 0.3990(12)
H25 H 0.3549(20) 0.1185(13) 0.3183(12)
H26 H 0.4254(20) 0.0741(13) 0.4150(12)
C25 C 0.8565(16) -0.2622(11) 0.3193(8)
H27 H 0.9587(16) -0.3033(11) 0.2967(8)
H28 H 0.8635(16) -0.1871(11) 0.3214(8)
C26 C 0.8292(17) -0.3129(12) 0.4149(8)
H29 H 0.7284(17) -0.2721(12) 0.4393(8)
H30 H 0.8245(17) -0.3889(12) 0.4146(8)
C27 C 0.9658(20) -0.3093(14) 0.4732(9)
H31 H 0.9722(20) -0.2333(14) 0.4706(9)
H32 H 1.0655(20) -0.3513(14) 0.4486(9)
C28 C 0.9471(23) -0.3554(13) 0.5716(10)
H33 H 1.0366(23) -0.3513(13) 0.6054(10)
H34 H 0.9429(23) -0.4310(13) 0.5748(10)
H35 H 0.8499(23) -0.3129(13) 0.5969(10)
C29 C 0.7261(17) -0.3786(10) 0.2385(9)
H36 H 0.7047(17) -0.417(1) 0.2969(9)
H37 H 0.6398(17) -0.3765(10) 0.1986(9)
C30 C 0.8821(19) -0.4442(12) 0.1995(11)
H38 H 0.9099(19) -0.4030(12) 0.1440(11)
H39 H 0.9670(19) -0.4543(12) 0.2423(11)
C31 C 0.8693(21) -0.5508(15) 0.1805(13)
H40 H 0.7839(21) -0.5402(15) 0.1378(13)
H41 H 0.8406(21) -0.5914(15) 0.2362(13)
C32 C 1.0186(25) -0.6170(16) 0.1427(19)
H42 H 1.0033(25) -0.6866(16) 0.1311(19)
H43 H 1.1030(25) -0.6296(16) 0.1853(19)
H44 H 1.0467(25) -0.5779(16) 0.0870(19)
F1 F 1.50000 -0.50000 0.50000
F2? F 0.4468(37) -0.3901(23) 0.4537(19)
O1? O 0.4468(37) -0.3901(23) 0.4537(19)
F3? F 0.6070(32) -0.5189(21) 0.4231(17)
O2? O 0.6070(32) -0.5189(21) 0.4231(17)
F4? F 1.3996(49) -0.5532(32) 0.4546(26)
O3 O 1.3996(49) -0.5532(32) 0.4546(26)
C16A C 0.9906(15) -0.0093(10) 0.2006(7)
N2A N 0.9395(11) 0.0497(7) 0.1194(6)
N1A N 0.8544(12) 0.1379(8) -0.0586(6)
C1A C 0.8443(14) 0.1705(10) -0.1500(8)
N4A N 0.9099(12) 0.1109(8) -0.2172(6)
C2A C 0.7586(14) 0.2862(9) -0.1658(7)
C3A C 0.7225(14) 0.3577(11) -0.2436(8)
H1A H 0.7492(14) 0.3336(11) -0.3002(8)
C4A C 0.6446(16) 0.4680(12) -0.2360(8)
H2A H 0.6170(16) 0.5179(12) -0.2880(8)
C5A C 0.6076(16) 0.5037(11) -0.1494(9)
H3A H 0.5555(16) 0.5773(11) -0.1452(9)
C6A C 0.6478(15) 0.4308(12) -0.0698(8)
H4A H 0.6260(15) 0.4544(12) -0.0128(8)
C7A C 0.7223(14) 0.3209(11) -0.0803(8)
C8A C 0.7810(15) 0.2253(10) -0.0148(8)
N3A N 0.7642(12) 0.2284(8) 0.0750(6)
C9A C 0.8340(14) 0.1450(9) 0.1369(7)
C10A C 0.8106(15) 0.1475(10) 0.2333(7)
C11A C 0.7100(16) 0.2259(11) 0.2840(8)
H5A H 0.6408(16) 0.2901(11) 0.2572(8)
C12A C 0.7230(19) 0.1990(14) 0.3779(9)
H6A H 0.6604(19) 0.2487(14) 0.4144(9)
C13A C 0.8233(20) 0.1027(14) 0.4206(10)
H7A H 0.8269(20) 0.0895(14) 0.4836(10)
C14A C 0.9182(15) 0.0264(11) 0.3677(8)
H8A H 0.9851(15) -0.0387(11) 0.3949(8)
C15A C 0.9115(15) 0.0489(10) 0.2738(8)
O3A O 1.6004(49) -0.4468(32) 0.5454(26)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 N1 1.989 1_555 1_555
N1 C1 1.367 1_555 1_555
N2 Li1 1.961 1_555 1_555
N3 C8 1.340 1_555 1_555
N4 C1 1.343 1_555 1_555
C1 C2 1.451 1_555 1_555
C2 C3 1.366 1_555 1_555
C3 H1 0.930 1_555 1_555
C4 C3 1.397 1_555 1_555
H2 C4 0.930 1_555 1_555
C5 C4 1.413 1_555 1_555
H3 C5 0.930 1_555 1_555
C6 C5 1.400 1_555 1_555
H4 C6 0.929 1_555 1_555
C7 C2 1.393 1_555 1_555
C8 N1 1.352 1_555 1_555
C9 N2 1.355 1_555 1_555
C10 C9 1.440 1_555 1_555
C11 C10 1.410 1_555 1_555
H5 C11 0.929 1_555 1_555
C12 C11 1.396 1_555 1_555
H6 C12 0.930 1_555 1_555
C13 C12 1.393 1_555 1_555
H7 C13 0.930 1_555 1_555
C14 C13 1.394 1_555 1_555
H8 C14 0.930 1_555 1_555
C15 C10 1.403 1_555 1_555
C16 N2 1.362 1_555 1_555
N5 C17 1.513 1_555 1_555
C17 H9 0.971 1_555 1_555
H10 C17 0.969 1_555 1_555
C18 C17 1.500 1_555 1_555
H11 C18 0.970 1_555 1_555
H12 C18 0.970 1_555 1_555
C19 C18 1.512 1_555 1_555
H13 C19 0.970 1_555 1_555
H14 C19 0.969 1_555 1_555
C20 C19 1.526 1_555 1_555
H15 C20 0.960 1_555 1_555
H16 C20 0.960 1_555 1_555
H17 C20 0.960 1_555 1_555
C21 N5 1.534 1_555 1_555
H18 C21 0.970 1_555 1_555
H19 C21 0.970 1_555 1_555
C22 C21 1.533 1_555 1_555
H20 C22 0.970 1_555 1_555
H21 C22 0.970 1_555 1_555
C23 C22 1.440 1_555 1_555
H22 C23 0.970 1_555 1_555
H23 C23 0.969 1_555 1_555
C24 C23 1.497 1_555 1_555
H24 C24 0.960 1_555 1_555
H25 C24 0.960 1_555 1_555
H26 C24 0.960 1_555 1_555
C25 N5 1.554 1_555 1_555
H27 C25 0.970 1_555 1_555
H28 C25 0.970 1_555 1_555
C26 C25 1.513 1_555 1_555
H29 C26 0.970 1_555 1_555
H30 C26 0.971 1_555 1_555
C27 C26 1.514 1_555 1_555
H31 C27 0.971 1_555 1_555
H32 C27 0.970 1_555 1_555
C28 C27 1.518 1_555 1_555
H33 C28 0.960 1_555 1_555
H34 C28 0.959 1_555 1_555
H35 C28 0.961 1_555 1_555
C29 N5 1.535 1_555 1_555
H36 C29 0.970 1_555 1_555
H37 C29 0.970 1_555 1_555
C30 C29 1.519 1_555 1_555
H38 C30 0.969 1_555 1_555
H39 C30 0.969 1_555 1_555
C31 C30 1.443 1_555 1_555
H40 C31 0.970 1_555 1_555
H41 C31 0.971 1_555 1_555
C32 C31 1.473 1_555 1_555
H42 C32 0.960 1_555 1_555
H43 C32 0.960 1_555 1_555
H44 C32 0.960 1_555 1_555
C16A N4 1.347 1_555 1_555
N2A Li1 1.961 1_555 1_555
N1A Li1 1.989 1_555 1_555
C1A N1A 1.367 1_555 1_555
N4A C16 1.347 1_555 1_555
C2A C1A 1.451 1_555 1_555
C3A C2A 1.366 1_555 1_555
H1A C3A 0.930 1_555 1_555
C4A C3A 1.397 1_555 1_555
H2A C4A 0.930 1_555 1_555
C5A C4A 1.413 1_555 1_555
H3A C5A 0.930 1_555 1_555
C6A C5A 1.400 1_555 1_555
H4A C6A 0.929 1_555 1_555
C7A C2A 1.393 1_555 1_555
C8A N1A 1.352 1_555 1_555
N3A C8A 1.340 1_555 1_555
C9A N2A 1.355 1_555 1_555
C10A C9A 1.440 1_555 1_555
C11A C10A 1.410 1_555 1_555
H5A C11A 0.929 1_555 1_555
C12A C11A 1.396 1_555 1_555
H6A C12A 0.930 1_555 1_555
C13A C12A 1.393 1_555 1_555
H7A C13A 0.930 1_555 1_555
C14A C13A 1.394 1_555 1_555
H8A C14A 0.930 1_555 1_555
C15A C16A 1.437 1_555 1_555
N3 C9 1.339 1_555 1_555
C6 C7 1.396 1_555 1_555
C7 C8 1.445 1_555 1_555
C14 C15 1.389 1_555 1_555
C15 C16 1.437 1_555 1_555
C16A N2A 1.362 1_555 1_555
C1A N4A 1.343 1_555 1_555
C6A C7A 1.396 1_555 1_555
C7A C8A 1.445 1_555 1_555
N3A C9A 1.339 1_555 1_555
C10A C15A 1.403 1_555 1_555
C14A C15A 1.389 1_555 1_555
#END

data_CSD_CIF_ROGDEW
_audit_creation_date 1998-01-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ROGDEW
_chemical_formula_sum 'C14 H28 Li1 N2 Na1 O4'
_chemical_formula_moiety
;
C14 H28 Li1 N2 O4 1+,Na1 1-
;
_journal_coden_Cambridge 4
_journal_volume 119
_journal_year 1997
_journal_page_first 3765
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.H.Huang"
"M.J.Wagner"
"D.J.Gilbert"
"K.A.Reidy-Cedergren"
"D.L.Ward"
"M.K.Faber"
"J.L.Dye"
_chemical_name_systematic
;
Cryptand(2.1.1)-lithium sodide
;
_cell_volume   2125.280
_diffrn_ambient_temperature 200
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.032
_refine_ls_wR_factor_gt 0.032
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P n a 21'
_symmetry_Int_Tables_number 33
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,1/2+z
3 1/2-x,1/2+y,1/2+z
4 1/2+x,1/2-y,z
_cell_length_a 9.639(5)
_cell_length_b 22.924(17)
_cell_length_c 9.6182(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.23
N 0.68
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.95240 0.61867 0.46197
O1 O 0.50330 0.30502 0.27135
O2 O 0.34830 0.43598 0.43537
O3 O 0.69238 0.41491 0.46576
O4 O 0.57431 0.33185 0.61320
N1 N 0.54857 0.42310 0.22458
N2 N 0.31762 0.31797 0.49361
C1 C 0.56996 0.37939 0.11566
C2 C 0.47862 0.32707 0.13378
C3 C 0.41337 0.25758 0.30654
C4 C 0.28320 0.28063 0.37575
C5 C 0.20881 0.36013 0.52697
C6 C 0.21090 0.41118 0.42851
C7 C 0.37066 0.48196 0.33989
C8 C 0.42273 0.45876 0.20204
C9 C 0.67238 0.46002 0.24717
C10 C 0.77016 0.42932 0.34621
C11 C 0.77364 0.38658 0.57052
C12 C 0.67530 0.36700 0.68016
C13 C 0.46260 0.31669 0.70430
C14 C 0.35868 0.28376 0.61877
Li1 Li 0.50400 0.37115 0.42304
H1 H 0.66399 0.36704 0.11825
H2 H 0.55073 0.39663 0.02793
H3 H 0.38405 0.33798 0.12399
H4 H 0.50096 0.29822 0.06649
H5 H 0.46003 0.23200 0.36861
H6 H 0.38891 0.23699 0.22440
H7 H 0.23096 0.30239 0.30994
H8 H 0.23053 0.24846 0.40872
H9 H 0.22262 0.37399 0.61901
H10 H 0.18163 0.34114 0.51839
H11 H 0.19178 0.39833 0.33657
H12 H 0.14383 0.43935 0.45553
H13 H 0.43737 0.50812 0.37724
H14 H 0.28572 0.50205 0.32521
H15 H 0.35283 0.43538 0.16030
H16 H 0.44439 0.49053 0.14244
H17 H 0.64496 0.49636 0.28588
H18 H 0.71792 0.46651 0.16095
H19 H 0.80591 0.39495 0.30427
H20 H 0.84466 0.45446 0.37049
H21 H 0.83927 0.41309 0.60846
H22 H 0.82089 0.35400 0.53200
H23 H 0.72304 0.34491 0.74867
H24 H 0.63227 0.39972 0.72275
H25 H 0.42151 0.35099 0.74143
H26 H 0.49555 0.29291 0.77815
H27 H 0.39842 0.24782 0.58987
H28 H 0.27871 0.27628 0.67367
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.436 1_555 1_555
O2 C6 1.443 1_555 1_555
O3 C10 1.412 1_555 1_555
O4 C12 1.418 1_555 1_555
N1 C1 1.464 1_555 1_555
N2 C4 1.459 1_555 1_555
C1 C2 1.498 1_555 1_555
C2 H3 0.950 1_555 1_555
C3 O1 1.431 1_555 1_555
C4 C3 1.515 1_555 1_555
C5 N2 1.462 1_555 1_555
C6 C5 1.506 1_555 1_555
C7 O2 1.415 1_555 1_555
C8 N1 1.479 1_555 1_555
C9 N1 1.479 1_555 1_555
C10 C9 1.514 1_555 1_555
C11 O3 1.432 1_555 1_555
C12 C11 1.487 1_555 1_555
C13 O4 1.431 1_555 1_555
C14 N2 1.490 1_555 1_555
Li1 O1 2.104 1_555 1_555
H1 C1 0.950 1_555 1_555
H2 C1 0.950 1_555 1_555
H4 C2 0.950 1_555 1_555
H5 C3 0.950 1_555 1_555
H6 C3 0.950 1_555 1_555
H7 C4 0.950 1_555 1_555
H8 C4 0.950 1_555 1_555
H9 C5 0.950 1_555 1_555
H10 C5 0.515 1_555 1_555
H11 C6 0.950 1_555 1_555
H12 C6 0.950 1_555 1_555
H13 C7 0.950 1_555 1_555
H14 C7 0.950 1_555 1_555
H15 C8 0.950 1_555 1_555
H16 C8 0.950 1_555 1_555
H17 C9 0.950 1_555 1_555
H18 C9 0.950 1_555 1_555
H19 C10 0.950 1_555 1_555
H20 C10 0.950 1_555 1_555
H21 C11 0.950 1_555 1_555
H22 C11 0.950 1_555 1_555
H23 C12 0.950 1_555 1_555
H24 C12 0.950 1_555 1_555
H25 C13 0.950 1_555 1_555
H26 C13 0.950 1_555 1_555
H27 C14 0.950 1_555 1_555
H28 C14 0.950 1_555 1_555
O2 Li1 2.115 1_555 1_555
O3 Li1 2.115 1_555 1_555
O4 Li1 2.149 1_555 1_555
N1 Li1 2.291 1_555 1_555
N2 Li1 2.275 1_555 1_555
C7 C8 1.514 1_555 1_555
C13 C14 1.500 1_555 1_555
#END

data_CSD_CIF_SIHHOH
_audit_creation_date 2007-12-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SIHHOH
_database_code_depnum_ccdc_archive 'CCDC 637966'
_chemical_formula_sum 'C89 H137 Li5 N24 O2 V4'
_chemical_formula_moiety
;
C66 H106 Li3 N24 V4 1+,C15 H15 Li2 1-,2(C4 H8 O1)
;
_journal_coden_Cambridge 179
_journal_volume 46
_journal_year 2007
_journal_page_first 5425
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"C.Fernandez-Cortabitarte"
"F.Garcia"
"J.V.Morey"
"M.McPartlin"
"S.Singh"
"A.E.H.Wheatley"
"D.S.Wright"
_chemical_name_systematic
;
tetrakis(μ₃-η³-3,4,7,8-tetrahydro-2H,6H-pyrimido[1,2-a]pyrimidin-1-yl)-t
etrakis(μ~2~-3,4,7,8-tetrahydro-2H,6H-pyrimido[1,2-a]pyrimidin-1-yl)-bis(μ~2
~-η⁵,η⁵-cyclopentadienyl)-tri-lithium-tetra-vanadium(ii) 
(μ₂-η⁵,η⁵-cyclopentadienyl)-bis(η⁵-cyclopentadienyl)-di-lithium 
tetrahydrofuran solvate
;
_chemical_melting_point 493.15
_cell_volume   2315.304
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.301
_exptl_special_details
;
magnetic properties

;
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 180
_refine_special_details
;
The bridging cyclopentadienyl anion ligand is disordered by symmetry. Two 
cation C atoms are disordered with occupancies of 0.616:0.384 and 
0.632:0.368.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0766
_refine_ls_wR_factor_gt 0.0766
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 10.868(2)
_cell_length_b 13.783(3)
_cell_length_c 16.716(3)
_cell_angle_alpha 105.75(3)
_cell_angle_beta 103.41(3)
_cell_angle_gamma 94.80(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.43
N 0.68
O 0.68
V 1.13
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
V1 V 0.12560(7) 0.30343(6) -0.28261(5)
V2 V 0.28169(7) 0.34341(6) -0.19012(5)
N1 N 0.2166(4) 0.3073(3) -0.3788(3)
N2 N 0.3996(4) 0.3625(3) -0.2710(3)
N3 N 0.0919(4) 0.4522(3) -0.2707(3)
N4 N 0.2756(4) 0.4979(3) -0.1602(3)
N5 N 0.0043(4) 0.2884(3) -0.2073(3)
N6 N 0.1885(4) 0.3309(3) -0.0975(3)
N7 N 0.1346(4) 0.1460(3) -0.3072(3)
N8 N 0.3248(4) 0.1958(3) -0.2058(3)
C1 C 0.1426(6) 0.2961(5) -0.4667(4)
H1 H 0.05010 0.28370 -0.47030
H2 H 0.16260 0.23590 -0.50680
C2 C 0.1708(7) 0.3886(6) -0.4939(5)
H3 H 0.14200 0.44770 -0.45830
H4 H 0.12400 0.37640 -0.55490
C3 C 0.3130(6) 0.4116(6) -0.4830(4)
H5 H 0.33880 0.35830 -0.52620
H6 H 0.33390 0.47810 -0.49260
N9 N 0.3830(4) 0.4146(4) -0.3968(3)
C4 C 0.51529(10) 0.46924(8) -0.36773(7)
H7 H 0.56220 0.43820 -0.40990
H8 H 0.51320 0.54100 -0.36740
H9? H 0.51600 0.54330 -0.34320
H10? H 0.55380 0.45900 -0.41700
C5 C 0.58095(10) 0.46839(8) -0.28840(7)
H11 H 0.61240 0.54070 -0.25430
H12? H 0.65770 0.43710 -0.29630
C6? C 0.59365(10) 0.42639(8) -0.29780(7)
H13? H 0.60950 0.35730 -0.32600
H14 H 0.67770 0.47070 -0.26990
C7 C 0.52869(10) 0.42092(8) -0.23288(7)
H15 H 0.52790 0.47510 -0.18020
H16 H 0.58720 0.37480 -0.21490
H17? H 0.52330 0.49090 -0.19920
H18? H 0.57880 0.38840 -0.19280
C8 C 0.33468(10) 0.36394(8) -0.34845(7)
C9 C -0.01841(10) 0.47957(8) -0.32488(7)
H19 H -0.08750 0.41990 -0.35060
H20 H 0.00710 0.49870 -0.37240
C10 C -0.0682(1) 0.56954(8) -0.27092(7)
H21 H -0.14180 0.58810 -0.30800
H22 H -0.09710 0.55000 -0.22470
C11 C 0.04065(10) 0.66036(8) -0.23154(7)
H23 H 0.05680 0.68910 -0.27700
H24 H 0.01650 0.71440 -0.18800
N10 N 0.15746(10) 0.62585(8) -0.19065(7)
C12 C 0.25555(10) 0.71185(8) -0.13213(7)
H25 H 0.22730 0.74300 -0.08000
H26 H 0.26580 0.76450 -0.16120
C13 C 0.38566(10) 0.67561(8) -0.10540(7)
H27 H 0.42790 0.66440 -0.15290
H28 H 0.44300 0.72750 -0.05410
C14 C 0.35746(10) 0.57525(8) -0.08482(7)
H29 H 0.43890 0.55080 -0.06530
H30 H 0.31490 0.58740 -0.03750
C15 C 0.17376(10) 0.52597(8) -0.20818(7)
C16 C -0.13407(10) 0.28130(8) -0.23436(7)
H31 H -0.16580 0.24430 -0.29670
H32 H -0.15740 0.35070 -0.22480
C17 C -0.19617(10) 0.22523(8) -0.18333(7)
H33 H -0.29060 0.21760 -0.20350
H34 H -0.17160 0.15640 -0.19140
C18 C -0.15091(10) 0.28667(8) -0.08976(7)
H35 H -0.19570 0.34670 -0.07950
H36 H -0.17200 0.24450 -0.05390
N11 N -0.01017(10) 0.32140(8) -0.06441(7)
C19 C 0.04304(10) 0.36503(8) 0.02848(7)
H37 H 0.04050 0.31050 0.05660
H38 H -0.00900 0.41570 0.05180
C20 C 0.18119(10) 0.41650(8) 0.04814(7)
H39 H 0.18230 0.48280 0.03570
H40 H 0.22440 0.42960 0.10990
C21 C 0.25043(10) 0.34861(8) -0.00619(7)
H41 H 0.34060 0.38090 0.00730
H42 H 0.24990 0.28270 0.00680
C22 C 0.05952(10) 0.31306(8) -0.12262(7)
C23 C 0.01998(10) 0.07035(8) -0.35560(7)
H43 H -0.05680 0.10410 -0.35440
H44 H 0.02230 0.04470 -0.41650
H45? H -0.00060 0.07150 -0.41620
H46? H -0.05210 0.09280 -0.33220
C24 C 0.01015(10) -0.00261(8) -0.32690(7)
H47 H -0.04030 -0.05930 -0.37750
H48 H -0.04790 0.01530 -0.28930
C25? C 0.02525(10) -0.03921(8) -0.35600(7)
H49? H -0.06280 -0.07340 -0.36490
H50? H 0.05650 -0.07460 -0.40560
C26 C 0.10351(10) -0.05068(8) -0.28073(7)
H51 H 0.13140 -0.10540 -0.32150
H52 H 0.06690 -0.08070 -0.24220
H53? H 0.13820 -0.11530 -0.29690
H54? H 0.04860 -0.05850 -0.24250
N12 N 0.21141(10) 0.03052(8) -0.23046(7)
C27 C 0.31454(10) 0.00439(8) -0.16822(7)
H55 H 0.37260 -0.03220 -0.19900
H56 H 0.27660 -0.04130 -0.14070
C28 C 0.3891(1) 0.09970(8) -0.10044(7)
H57 H 0.46400 0.08300 -0.06300
H58 H 0.33450 0.13150 -0.06410
C29 C 0.43426(10) 0.17432(8) -0.14599(7)
H59 H 0.48020 0.23890 -0.10220
H60 H 0.49450 0.14430 -0.17830
C30 C 0.22219(10) 0.12255(8) -0.24753(7)
C31 C -0.3447(5) -0.0670(4) -0.1838(4)
H61 H -0.38510 -0.00860 -0.16900
C32 C -0.3516(5) -0.1519(5) -0.1514(3)
H62 H -0.39740 -0.16030 -0.11120
C33 C -0.2780(6) -0.2221(3) -0.1898(4)
H63 H -0.26590 -0.28560 -0.17980
C34 C -0.2257(5) -0.1805(4) -0.2459(3)
H64 H -0.17240 -0.21140 -0.28000
C35 C -0.2669(5) -0.0847(3) -0.2422(3)
H65 H -0.24610 -0.04020 -0.27340
C36 C 0.4719(8) 0.0590(6) -0.3627(3)
H66 H 0.51670 0.03790 -0.31600
C37 C 0.5152(4) 0.1432(4) -0.3881(4)
H67 H 0.59410 0.18820 -0.36150
C38 C 0.4199(6) 0.1482(4) -0.4604(4)
H68 H 0.42380 0.19720 -0.49060
C39 C 0.3177(4) 0.0672(5) -0.4797(4)
H69 H 0.24120 0.05250 -0.52500
C40 C 0.3498(7) 0.0121(4) -0.4193(5)
H70 H 0.29860 -0.04600 -0.41710
C41 C -0.0590(14) 0.0620(13) 0.0211(11)
H71 H -0.10730 0.11460 0.03790
C42 C -0.0573(15) -0.0252(18) 0.0476(9)
H72 H -0.10280 -0.04190 0.08540
C43 C 0.0241(18) -0.084(1) 0.0083(12)
H73 H 0.04310 -0.14810 0.01440
C44 C 0.0725(11) -0.0308(16) -0.0416(9)
H74 H 0.13060 -0.05290 -0.07480
C45 C 0.0204(17) 0.0611(13) -0.0342(10)
H75 H -0.03610 -0.11160 0.06110
O1 O 0.5867(7) 0.3185(6) -0.5440(6)
C46 C 0.5588(10) 0.2564(7) -0.6221(8)
H76 H 0.47770 0.26820 -0.65710
H77 H 0.54850 0.18470 -0.62130
C47 C 0.6686(13) 0.2776(9) -0.6601(6)
H78 H 0.66150 0.33760 -0.68170
H79 H 0.67420 0.21770 -0.70710
C48 C 0.7850(9) 0.2993(9) -0.5783(8)
H80 H 0.83630 0.24290 -0.58250
H81 H 0.84120 0.36440 -0.56750
C49 C 0.7127(9) 0.3051(9) -0.5115(6)
H82 H 0.71240 0.24150 -0.49470
H83 H 0.75520 0.36290 -0.45950
Li1 Li -0.1490(11) -0.0725(9) -0.1054(8)
Li2 Li 0.50000 0.00000 -0.50000
Li3 Li 0.3244(10) 0.1888(8) -0.3411(7)
V1A V 0.87440(7) -0.30343(6) -0.71739(5)
V2A V 0.71831(7) -0.34341(6) -0.80988(5)
N1A N 0.7834(4) -0.3073(3) -0.6212(3)
N2A N 0.6004(4) -0.3625(3) -0.7290(3)
N3A N 0.9081(4) -0.4522(3) -0.7293(3)
N4A N 0.7244(4) -0.4979(3) -0.8398(3)
N5A N 0.9957(4) -0.2884(3) -0.7927(3)
N6A N 0.8115(4) -0.3309(3) -0.9025(3)
N7A N 0.8654(4) -0.1460(3) -0.6928(3)
N8A N 0.6752(4) -0.1958(3) -0.7942(3)
C1A C 0.8574(6) -0.2961(5) -0.5333(4)
H1A H 0.94990 -0.28370 -0.52970
H2A H 0.83740 -0.23590 -0.49320
C2A C 0.8292(7) -0.3886(6) -0.5061(5)
H3A H 0.85800 -0.44770 -0.54170
H4A H 0.87600 -0.37640 -0.44510
C3A C 0.6870(6) -0.4116(6) -0.5170(4)
H5A H 0.66120 -0.35830 -0.47380
H6A H 0.66610 -0.47810 -0.50740
N9A N 0.6170(4) -0.4146(4) -0.6032(3)
C4A C 0.48471(10) -0.46924(8) -0.63227(7)
H7A H 0.43780 -0.43820 -0.59010
H8A H 0.48680 -0.54100 -0.63260
C5A C 0.41905(10) -0.46839(8) -0.71160(7)
H11A H 0.38760 -0.54070 -0.74570
H14A H 0.32230 -0.47070 -0.73010
C7A C 0.47131(10) -0.42092(8) -0.76712(7)
H15A H 0.47210 -0.47510 -0.81980
H16A H 0.41280 -0.37480 -0.78510
C8A C 0.66532(10) -0.36394(8) -0.65155(7)
C9A C 1.01841(10) -0.47957(8) -0.67512(7)
H19A H 1.08750 -0.41990 -0.64940
H20A H 0.99290 -0.49870 -0.62760
C10A C 1.0682(1) -0.56954(8) -0.72908(7)
H21A H 1.14180 -0.58810 -0.69200
H22A H 1.09710 -0.55000 -0.77530
C11A C 0.95935(10) -0.66036(8) -0.76846(7)
H23A H 0.94320 -0.68910 -0.72300
H24A H 0.98350 -0.71440 -0.81200
N10A N 0.84254(10) -0.62585(8) -0.80935(7)
C12A C 0.74445(10) -0.71185(8) -0.86787(7)
H25A H 0.77270 -0.74300 -0.92000
H26A H 0.73420 -0.76450 -0.83880
C13A C 0.61434(10) -0.67561(8) -0.89460(7)
H27A H 0.57210 -0.66440 -0.84710
H28A H 0.55700 -0.72750 -0.94590
C14A C 0.64254(10) -0.57525(8) -0.91518(7)
H29A H 0.56110 -0.55080 -0.93470
H30A H 0.68510 -0.58740 -0.96250
C15A C 0.82624(10) -0.52597(8) -0.79182(7)
C16A C 1.13407(10) -0.28130(8) -0.76564(7)
H31A H 1.16580 -0.24430 -0.70330
H32A H 1.15740 -0.35070 -0.77520
C17A C 1.19617(10) -0.22523(8) -0.81667(7)
H33A H 1.29060 -0.21760 -0.79650
H34A H 1.17160 -0.15640 -0.80860
C18A C 1.15091(10) -0.28667(8) -0.91024(7)
H35A H 1.19570 -0.34670 -0.92050
H36A H 1.17200 -0.24450 -0.94610
N11A N 1.01017(10) -0.32140(8) -0.93559(7)
C19A C 0.95696(10) -0.36503(8) -1.02848(7)
H37A H 0.95950 -0.31050 -1.05660
H38A H 1.00900 -0.41570 -1.05180
C20A C 0.81881(10) -0.41650(8) -1.04814(7)
H39A H 0.81770 -0.48280 -1.03570
H40A H 0.77560 -0.42960 -1.10990
C21A C 0.74957(10) -0.34861(8) -0.99381(7)
H41A H 0.65940 -0.38090 -1.00730
H42A H 0.75010 -0.28270 -1.00680
C22A C 0.94048(10) -0.31306(8) -0.87738(7)
C23A C 0.98002(10) -0.07035(8) -0.64440(7)
H43A H 1.05680 -0.10410 -0.64560
H44A H 0.97770 -0.04470 -0.58350
C24A C 0.98985(10) 0.00261(8) -0.67310(7)
H47A H 1.04030 0.05930 -0.62250
H48A H 1.04790 -0.01530 -0.71070
C26A C 0.89649(10) 0.05068(8) -0.71927(7)
H51A H 0.86860 0.10540 -0.67850
H52A H 0.93310 0.08070 -0.75780
N12A N 0.78859(10) -0.03052(8) -0.76954(7)
C27A C 0.68546(10) -0.00439(8) -0.83178(7)
H55A H 0.62740 0.03220 -0.80100
H56A H 0.72340 0.04130 -0.85930
C28A C 0.6109(1) -0.09970(8) -0.89956(7)
H57A H 0.53600 -0.08300 -0.93700
H58A H 0.66550 -0.13150 -0.93590
C29A C 0.56574(10) -0.17432(8) -0.85401(7)
H59A H 0.51980 -0.23890 -0.89780
H60A H 0.50550 -0.14430 -0.82170
C30A C 0.77781(10) -0.12255(8) -0.75247(7)
C31A C 0.3447(5) 0.0670(4) 0.1838(4)
H61A H 0.38510 0.00860 0.16900
C32A C 0.3516(5) 0.1519(5) 0.1514(3)
H62A H 0.39740 0.16030 0.11120
C33A C 0.2780(6) 0.2221(3) 0.1898(4)
H63A H 0.26590 0.28560 0.17980
C34A C 0.2257(5) 0.1805(4) 0.2459(3)
H64A H 0.17240 0.21140 0.28000
C35A C 0.2669(5) 0.0847(3) 0.2422(3)
H65A H 0.24610 0.04020 0.27340
C36A C 0.5281(8) -0.0590(6) -0.6373(3)
H66A H 0.48330 -0.03790 -0.68400
C37A C 0.4848(4) -0.1432(4) -0.6119(4)
H67A H 0.40590 -0.18820 -0.63850
C38A C 0.5801(6) -0.1482(4) -0.5396(4)
H68A H 0.57620 -0.19720 -0.50940
C39A C 0.6823(4) -0.0672(5) -0.5203(4)
H69A H 0.75880 -0.05250 -0.47500
C40A C 0.6502(7) -0.0121(4) -0.5807(5)
H70A H 0.70140 0.04600 -0.58290
C41A C 0.0590(14) -0.0620(13) -0.0211(11)
H71A H 0.10730 -0.11460 -0.03790
C42A C 0.0573(15) 0.0252(18) -0.0476(9)
H72A H 0.10280 0.04190 -0.08540
C43A C -0.0241(18) 0.084(1) -0.0083(12)
H73A H -0.04310 0.14810 -0.01440
C44A C -0.0725(11) 0.0308(16) 0.0416(9)
H74A H -0.13060 0.05290 0.07480
C45A C -0.0204(17) -0.0611(13) 0.0342(10)
H75A H 0.03610 0.11160 -0.06110
Li1A Li 0.1490(11) 0.0725(9) 0.1054(8)
Li3A Li 0.6756(10) -0.1888(8) -0.6589(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
V1 V2 1.933 1_555 1_555
V2 N2 2.116 1_555 1_555
N1 V1 2.084 1_555 1_555
N2 C7 1.463 1_555 1_555
N3 V1 2.078 1_555 1_555
N4 V2 2.061 1_555 1_555
N5 V1 2.057 1_555 1_555
N6 V2 2.073 1_555 1_555
N7 V1 2.111 1_555 1_555
N8 V2 2.087 1_555 1_555
C1 N1 1.462 1_555 1_555
H1 C1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.497 1_555 1_555
H3 C2 0.991 1_555 1_555
H4 C2 0.989 1_555 1_555
C3 C2 1.509 1_555 1_555
H5 C3 0.990 1_555 1_555
H6 C3 0.990 1_555 1_555
N9 C3 1.453 1_555 1_555
C4 N9 1.472 1_555 1_555
H7 C4 0.990 1_555 1_555
H8 C4 0.990 1_555 1_555
C5 C4 1.356 1_555 1_555
H11 C5 0.990 1_555 1_555
H14 C5 1.020 1_555 1_555
C7 C5 1.457 1_555 1_555
H15 C7 0.990 1_555 1_555
H16 C7 0.991 1_555 1_555
C8 N1 1.352 1_555 1_555
C9 N3 1.469 1_555 1_555
H19 C9 0.990 1_555 1_555
H20 C9 0.990 1_555 1_555
C10 C9 1.541 1_555 1_555
H21 C10 0.990 1_555 1_555
H22 C10 0.990 1_555 1_555
C11 C10 1.531 1_555 1_555
H23 C11 0.989 1_555 1_555
H24 C11 0.990 1_555 1_555
N10 C11 1.477 1_555 1_555
C12 N10 1.474 1_555 1_555
H25 C12 0.990 1_555 1_555
H26 C12 0.989 1_555 1_555
C13 C12 1.548 1_555 1_555
H27 C13 0.990 1_555 1_555
H28 C13 0.990 1_555 1_555
C14 N4 1.452 1_555 1_555
H29 C14 0.989 1_555 1_555
H30 C14 0.989 1_555 1_555
C15 N3 1.326 1_555 1_555
C16 N5 1.453 1_555 1_555
H31 C16 0.990 1_555 1_555
H32 C16 0.991 1_555 1_555
C17 C16 1.522 1_555 1_555
H33 C17 0.990 1_555 1_555
H34 C17 0.990 1_555 1_555
C18 C17 1.503 1_555 1_555
H35 C18 0.990 1_555 1_555
H36 C18 0.990 1_555 1_555
N11 C18 1.488 1_555 1_555
C19 N11 1.458 1_555 1_555
H37 C19 0.990 1_555 1_555
H38 C19 0.990 1_555 1_555
C20 C19 1.527 1_555 1_555
H39 C20 0.990 1_555 1_555
H40 C20 0.989 1_555 1_555
C21 N6 1.462 1_555 1_555
H41 C21 0.990 1_555 1_555
H42 C21 0.990 1_555 1_555
C22 N5 1.338 1_555 1_555
C23 N7 1.467 1_555 1_555
H43 C23 0.990 1_555 1_555
H44 C23 0.990 1_555 1_555
C24 C23 1.233 1_555 1_555
H47 C24 0.990 1_555 1_555
H48 C24 0.990 1_555 1_555
C26 C24 1.446 1_555 1_555
H51 C26 0.990 1_555 1_555
H52 C26 0.990 1_555 1_555
N12 C26 1.465 1_555 1_555
C27 N12 1.483 1_555 1_555
H55 C27 0.990 1_555 1_555
H56 C27 0.990 1_555 1_555
C28 C27 1.501 1_555 1_555
H57 C28 0.990 1_555 1_555
H58 C28 0.990 1_555 1_555
C29 N8 1.473 1_555 1_555
H59 C29 0.990 1_555 1_555
H60 C29 0.990 1_555 1_555
C30 N7 1.339 1_555 1_555
C31 H61 0.950 1_555 1_555
C32 C31 1.420 1_555 1_555
H62 C32 0.949 1_555 1_555
C33 C32 1.421 1_555 1_555
H63 C33 0.949 1_555 1_555
C34 C33 1.420 1_555 1_555
H64 C34 0.951 1_555 1_555
C35 C31 1.420 1_555 1_555
H65 C35 0.951 1_555 1_555
C36 H66 0.950 1_555 1_555
C37 C36 1.420 1_555 1_555
H67 C37 0.950 1_555 1_555
C38 C37 1.419 1_555 1_555
H68 C38 0.950 1_555 1_555
C39 C38 1.419 1_555 1_555
H69 C39 0.950 1_555 1_555
C40 C36 1.420 1_555 1_555
H70 C40 0.950 1_555 1_555
C41 H71 0.950 1_555 1_555
H71 C44A 1.258 1_555 1_555
C42 C41 1.389 1_555 1_555
H72 C42 0.950 1_555 1_555
C43 C42 1.404 1_555 1_555
H73 C43 0.950 1_555 1_555
C44 C43 1.408 1_555 1_555
H74 C44 0.950 1_555 1_555
C45 C41 1.402 1_555 1_555
H75 C42 1.300 1_555 1_555
O1 C46 1.302 1_555 1_555
C46 H76 0.991 1_555 1_555
H77 C46 0.989 1_555 1_555
C47 C46 1.519 1_555 1_555
H78 C47 0.990 1_555 1_555
H79 C47 0.990 1_555 1_555
C48 C47 1.572 1_555 1_555
H80 C48 0.991 1_555 1_555
H81 C48 0.990 1_555 1_555
C49 O1 1.399 1_555 1_555
H82 C49 0.990 1_555 1_555
H83 C49 0.990 1_555 1_555
Li1 C31 2.244 1_555 1_555
Li2 C36 2.319 1_555 1_555
Li3 N1 2.230 1_555 1_555
V1A V2A 1.933 1_555 1_555
V2A N2A 2.116 1_555 1_555
N1A V1A 2.084 1_555 1_555
N2A C7A 1.463 1_555 1_555
N3A V1A 2.078 1_555 1_555
N4A V2A 2.061 1_555 1_555
N5A V1A 2.057 1_555 1_555
N6A V2A 2.073 1_555 1_555
N7A V1A 2.111 1_555 1_555
N8A V2A 2.087 1_555 1_555
C1A N1A 1.462 1_555 1_555
H1A C1A 0.990 1_555 1_555
H2A C1A 0.990 1_555 1_555
C2A C1A 1.497 1_555 1_555
H3A C2A 0.991 1_555 1_555
H4A C2A 0.989 1_555 1_555
C3A C2A 1.509 1_555 1_555
H5A C3A 0.990 1_555 1_555
H6A C3A 0.990 1_555 1_555
N9A C3A 1.453 1_555 1_555
C4A N9A 1.472 1_555 1_555
H7A C4A 0.990 1_555 1_555
H8A C4A 0.990 1_555 1_555
C5A C4A 1.356 1_555 1_555
H11A C5A 0.990 1_555 1_555
H14A C5A 1.020 1_555 1_555
C7A C5A 1.457 1_555 1_555
H15A C7A 0.990 1_555 1_555
H16A C7A 0.991 1_555 1_555
C8A N1A 1.352 1_555 1_555
C9A N3A 1.469 1_555 1_555
H19A C9A 0.990 1_555 1_555
H20A C9A 0.990 1_555 1_555
C10A C9A 1.541 1_555 1_555
H21A C10A 0.990 1_555 1_555
H22A C10A 0.990 1_555 1_555
C11A C10A 1.531 1_555 1_555
H23A C11A 0.989 1_555 1_555
H24A C11A 0.990 1_555 1_555
N10A C11A 1.477 1_555 1_555
C12A N10A 1.474 1_555 1_555
H25A C12A 0.990 1_555 1_555
H26A C12A 0.989 1_555 1_555
C13A C12A 1.548 1_555 1_555
H27A C13A 0.990 1_555 1_555
H28A C13A 0.990 1_555 1_555
C14A N4A 1.452 1_555 1_555
H29A C14A 0.989 1_555 1_555
H30A C14A 0.989 1_555 1_555
C15A N3A 1.326 1_555 1_555
C16A N5A 1.453 1_555 1_555
H31A C16A 0.990 1_555 1_555
H32A C16A 0.991 1_555 1_555
C17A C16A 1.522 1_555 1_555
H33A C17A 0.990 1_555 1_555
H34A C17A 0.990 1_555 1_555
C18A C17A 1.503 1_555 1_555
H35A C18A 0.990 1_555 1_555
H36A C18A 0.990 1_555 1_555
N11A C18A 1.488 1_555 1_555
C19A N11A 1.458 1_555 1_555
H37A C19A 0.990 1_555 1_555
H38A C19A 0.990 1_555 1_555
C20A C19A 1.527 1_555 1_555
H39A C20A 0.990 1_555 1_555
H40A C20A 0.989 1_555 1_555
C21A N6A 1.462 1_555 1_555
H41A C21A 0.990 1_555 1_555
H42A C21A 0.990 1_555 1_555
C22A N5A 1.338 1_555 1_555
C23A N7A 1.467 1_555 1_555
H43A C23A 0.990 1_555 1_555
H44A C23A 0.990 1_555 1_555
C24A C23A 1.233 1_555 1_555
H47A C24A 0.990 1_555 1_555
H48A C24A 0.990 1_555 1_555
C26A C24A 1.446 1_555 1_555
H51A C26A 0.990 1_555 1_555
H52A C26A 0.990 1_555 1_555
N12A C26A 1.465 1_555 1_555
C27A N12A 1.483 1_555 1_555
H55A C27A 0.990 1_555 1_555
H56A C27A 0.990 1_555 1_555
C28A C27A 1.501 1_555 1_555
H57A C28A 0.990 1_555 1_555
H58A C28A 0.990 1_555 1_555
C29A N8A 1.473 1_555 1_555
H59A C29A 0.990 1_555 1_555
H60A C29A 0.990 1_555 1_555
C30A N7A 1.339 1_555 1_555
C31A H61A 0.950 1_555 1_555
C32A C31A 1.420 1_555 1_555
H62A C32A 0.949 1_555 1_555
C33A C32A 1.421 1_555 1_555
H63A C33A 0.949 1_555 1_555
C34A C33A 1.420 1_555 1_555
H64A C34A 0.951 1_555 1_555
C35A C31A 1.420 1_555 1_555
H65A C35A 0.951 1_555 1_555
C36A Li2 2.319 1_555 1_555
H66A C36A 0.950 1_555 1_555
C37A Li2 2.285 1_555 1_555
H67A C37A 0.950 1_555 1_555
C38A Li2 2.280 1_555 1_555
H68A C38A 0.950 1_555 1_555
C39A Li2 2.312 1_555 1_555
H69A C39A 0.950 1_555 1_555
C40A Li2 2.336 1_555 1_555
H70A C40A 0.950 1_555 1_555
C41A C43 0.791 1_555 1_555
H71A C44 1.258 1_555 1_555
C42A C44 0.830 1_555 1_555
H72A C42A 0.950 1_555 1_555
C43A C41 0.791 1_555 1_555
H73A C43A 0.950 1_555 1_555
C44A C41 0.645 1_555 1_555
H74A C44A 0.950 1_555 1_555
C45A C42 0.686 1_555 1_555
H75A C45 0.949 1_555 1_555
Li1A C41 2.340 1_555 1_555
Li3A N1A 2.230 1_555 1_555
N2 C8 1.329 1_555 1_555
N2 Li3 2.341 1_555 1_555
N4 C15 1.359 1_555 1_555
N6 C22 1.347 1_555 1_555
N7 Li3 2.333 1_555 1_555
N8 C30 1.348 1_555 1_555
N8 Li3 2.236 1_555 1_555
N9 C8 1.363 1_555 1_555
C8 Li3 2.445 1_555 1_555
N10 C15 1.363 1_555 1_555
C13 C14 1.537 1_555 1_555
N11 C22 1.353 1_555 1_555
C20 C21 1.497 1_555 1_555
N12 C30 1.375 1_555 1_555
C28 C29 1.547 1_555 1_555
C30 Li3 2.434 1_555 1_555
C32 Li1 2.234 1_555 1_555
C33 Li1 2.286 1_555 1_555
C34 C35 1.420 1_555 1_555
C34 Li1 2.327 1_555 1_555
C35 Li1 2.301 1_555 1_555
C36 Li3 2.510 1_555 1_555
C37 Li2 2.285 1_555 1_555
C37 Li3 2.453 1_555 1_555
C38 Li2 2.280 1_555 1_555
C38 Li3 2.412 1_555 1_555
C39 C40 1.420 1_555 1_555
C39 Li2 2.312 1_555 1_555
C39 Li3 2.444 1_555 1_555
C40 Li2 2.336 1_555 1_555
C40 Li3 2.504 1_555 1_555
C41 Li1 2.340 1_555 1_555
C42 Li1 2.401 1_555 1_555
C42 C44A 0.830 1_555 1_555
C42 Li1A 2.357 1_555 1_555
C43 Li1 2.394 1_555 1_555
C43 C45A 0.755 1_555 1_555
C43 Li1A 2.391 1_555 1_555
C44 C45 1.417 1_555 1_555
C44 Li1 2.347 1_555 1_555
C44 C41A 0.645 1_555 1_555
C44 Li1A 2.390 1_555 1_555
C45 Li1 2.329 1_555 1_555
C45 C42A 0.686 1_555 1_555
C45 C43A 0.755 1_555 1_555
C45 Li1A 2.382 1_555 1_555
H75 C45A 0.949 1_555 1_555
C48 C49 1.497 1_555 1_555
Li1 C41A 2.340 1_555 1_555
Li1 C42A 2.357 1_555 1_555
Li1 C43A 2.391 1_555 1_555
Li1 C44A 2.390 1_555 1_555
Li1 C45A 2.382 1_555 1_555
N2A C8A 1.329 1_555 1_555
N2A Li3A 2.341 1_555 1_555
N4A C15A 1.359 1_555 1_555
N6A C22A 1.347 1_555 1_555
N7A Li3A 2.333 1_555 1_555
N8A C30A 1.348 1_555 1_555
N8A Li3A 2.236 1_555 1_555
N9A C8A 1.363 1_555 1_555
C8A Li3A 2.445 1_555 1_555
N10A C15A 1.363 1_555 1_555
C13A C14A 1.537 1_555 1_555
N11A C22A 1.353 1_555 1_555
C20A C21A 1.497 1_555 1_555
N12A C30A 1.375 1_555 1_555
C28A C29A 1.547 1_555 1_555
C30A Li3A 2.434 1_555 1_555
C31A Li1A 2.244 1_555 1_555
C32A Li1A 2.234 1_555 1_555
C33A Li1A 2.286 1_555 1_555
C34A C35A 1.420 1_555 1_555
C34A Li1A 2.327 1_555 1_555
C35A Li1A 2.301 1_555 1_555
C36A C37A 1.420 1_555 1_555
C36A C40A 1.420 1_555 1_555
C36A Li3A 2.510 1_555 1_555
C37A C38A 1.419 1_555 1_555
C37A Li3A 2.453 1_555 1_555
C38A C39A 1.419 1_555 1_555
C38A Li3A 2.412 1_555 1_555
C39A C40A 1.420 1_555 1_555
C39A Li3A 2.444 1_555 1_555
C40A Li3A 2.504 1_555 1_555
C41A H71A 0.950 1_555 1_555
C41A C42A 1.389 1_555 1_555
C41A C45A 1.402 1_555 1_555
C41A Li1A 2.340 1_555 1_555
C42A C43A 1.404 1_555 1_555
C42A H75A 1.300 1_555 1_555
C42A Li1A 2.401 1_555 1_555
C43A C44A 1.408 1_555 1_555
C43A Li1A 2.394 1_555 1_555
C44A C45A 1.417 1_555 1_555
C44A Li1A 2.347 1_555 1_555
C45A Li1A 2.329 1_555 1_555
#END

data_CSD_CIF_SUMSUO
_audit_creation_date 1994-07-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SUMSUO
_chemical_formula_sum 'C38 H50 Li2 N4 O8'
_chemical_formula_moiety
;
C22 H18 Li1 N4 1-,C16 H32 Li1 O8 1+
;
_journal_coden_Cambridge 179
_journal_volume 33
_journal_year 1994
_journal_page_first 693
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"H.Gornitzka"
"D.Stalke"
_chemical_name_systematic
;
bis(12-Crown-4)-lithium bis(bis(2-pyridyl)methane)-lithium
;
_chemical_melting_point 466.15
_cell_volume   3713.585
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.26
_diffrn_ambient_temperature 153
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0502
_refine_ls_wR_factor_gt 0.0502
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.941(6)
_cell_length_b 24.049(12)
_cell_length_c 13.208(7)
_cell_angle_alpha 90
_cell_angle_beta 101.74(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.46
N 0.68
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.2651(3) 0.3853(2) 0.8328(3)
C1 C 0.2574(2) 0.32919(10) 1.0566(2)
H1 H 0.2471(20) 0.3119(10) 1.1205(15)
C2 C 0.2702(2) 0.38777(10) 1.0604(2)
C3 C 0.2659(2) 0.41659(11) 1.1533(2)
H2 H 0.258(2) 0.3953(9) 1.2125(14)
C4 C 0.2811(3) 0.47251(12) 1.1608(2)
H3 H 0.2832(21) 0.4908(10) 1.2261(14)
C5 C 0.3014(3) 0.50227(12) 1.0761(2)
H4 H 0.3187(25) 0.5421(7) 1.0799(22)
C6 C 0.3042(2) 0.47295(11) 0.9879(2)
H5 H 0.3196(21) 0.4916(10) 0.9240(14)
N1 N 0.2885(2) 0.41759(8) 0.97635(14)
C7 C 0.2767(2) 0.29077(10) 0.9819(2)
C8 C 0.2791(2) 0.23265(11) 1.0054(2)
H6 H 0.2627(20) 0.2215(10) 1.0703(13)
C9 C 0.3082(2) 0.19427(11) 0.9397(2)
H7 H 0.3109(24) 0.1555(7) 0.958(2)
C10 C 0.3333(2) 0.21182(11) 0.8459(2)
H8 H 0.3527(21) 0.1852(9) 0.7957(16)
C11 C 0.3250(2) 0.26764(11) 0.8243(2)
H9 H 0.3424(20) 0.2814(10) 0.7573(14)
N2 N 0.2967(2) 0.30684(8) 0.88729(15)
C12 C 0.1748(2) 0.43693(10) 0.5976(2)
H10 H 0.1505(20) 0.4516(10) 0.5281(15)
C13 C 0.2936(2) 0.42891(9) 0.6259(2)
C14 C 0.3641(3) 0.44442(10) 0.5548(2)
H11 H 0.3279(19) 0.4593(10) 0.4892(13)
C15 C 0.4799(3) 0.43848(11) 0.5797(2)
H12 H 0.5264(21) 0.4480(11) 0.5306(17)
C16 C 0.5309(2) 0.41709(12) 0.6760(3)
H13 H 0.6134(14) 0.4111(11) 0.6982(19)
C17 C 0.4598(2) 0.40275(11) 0.7408(2)
H14 H 0.4931(21) 0.3863(11) 0.8103(13)
N3 N 0.3456(2) 0.40766(8) 0.72038(15)
C18 C 0.0877(2) 0.42916(9) 0.6543(2)
C19 C -0.0284(2) 0.44185(11) 0.6088(2)
H15 H -0.0446(19) 0.4527(9) 0.5375(11)
C20 C -0.1131(2) 0.43609(11) 0.6628(2)
H16 H -0.1903(14) 0.4448(10) 0.6282(17)
C21 C -0.0869(2) 0.41795(10) 0.7655(2)
H17 H -0.1449(18) 0.414(1) 0.8077(17)
C22 C 0.0258(2) 0.40615(10) 0.8056(2)
H18 H 0.0480(18) 0.3945(9) 0.8799(12)
N4 N 0.1118(2) 0.41023(7) 0.75442(14)
Li2 Li 0.2048(4) 0.6629(2) 0.7873(4)
O1 O 0.26478(14) 0.63374(7) 0.62996(13)
C23 C 0.2925(2) 0.68089(12) 0.5740(2)
H19 H 0.2211(2) 0.69875(12) 0.5370(2)
H20 H 0.3363(2) 0.66861(12) 0.5220(2)
C24 C 0.3617(2) 0.72217(11) 0.6454(2)
H21 H 0.4356(2) 0.70547(11) 0.6794(2)
H22 H 0.3776(2) 0.75529(11) 0.6061(2)
O2 O 0.29804(13) 0.73768(7) 0.72083(13)
C25 C 0.3626(2) 0.76863(10) 0.8053(2)
H23 H 0.3095(2) 0.78976(10) 0.8396(2)
H24 H 0.4120(2) 0.7957(1) 0.7787(2)
C26 C 0.4357(2) 0.73151(10) 0.8831(2)
H25 H 0.4935(2) 0.71238(10) 0.8516(2)
H26 H 0.4758(2) 0.75358(10) 0.9429(2)
O3 O 0.36177(13) 0.69200(7) 0.91580(12)
C27 C 0.4202(2) 0.64388(11) 0.9640(2)
H27 H 0.3749(2) 0.62688(11) 1.0109(2)
H28 H 0.4953(2) 0.65503(11) 1.0059(2)
C28 C 0.4377(2) 0.60214(11) 0.8847(2)
H29 H 0.4876(2) 0.61772(11) 0.8404(2)
H30 H 0.4743(2) 0.56818(11) 0.9187(2)
O4 O 0.32764(13) 0.58927(7) 0.82407(12)
C29 C 0.3319(2) 0.5566(1) 0.7343(2)
H31 H 0.2589(2) 0.53616(10) 0.7129(2)
H32 H 0.3943(2) 0.52895(10) 0.7514(2)
C30 C 0.3516(2) 0.59233(11) 0.6467(2)
H33 H 0.4281(2) 0.60991(11) 0.6643(2)
H34 H 0.3476(2) 0.56963(11) 0.5836(2)
O5 O 0.07876(13) 0.59450(7) 0.74835(12)
C31 C -0.0280(2) 0.60809(11) 0.6841(2)
H35 H -0.0804(2) 0.62374(11) 0.7259(2)
H36 H -0.0638(2) 0.57450(11) 0.6480(2)
C32 C -0.0043(2) 0.65041(10) 0.6070(2)
H37 H 0.0434(2) 0.63332(10) 0.5622(2)
H38 H -0.0774(2) 0.66233(10) 0.5625(2)
O6 O 0.05356(13) 0.69781(7) 0.65844(12)
C33 C -0.0200(2) 0.73622(11) 0.6957(2)
H39 H -0.0786(2) 0.71600(11) 0.7246(2)
H40 H -0.0593(2) 0.76040(11) 0.6388(2)
C34 C 0.0543(2) 0.77050(9) 0.7784(2)
H41 H 0.1092(2) 0.79231(9) 0.7475(2)
H42 H 0.0060(2) 0.79693(9) 0.8079(2)
O7 O 0.11565(12) 0.73575(6) 0.85891(12)
C35 C 0.0504(2) 0.71992(10) 0.9332(2)
H43 H -0.0233(2) 0.70352(10) 0.8981(2)
H44 H 0.0343(2) 0.75283(10) 0.9729(2)
C36 C 0.1186(2) 0.67806(10) 1.0043(2)
H45 H 0.1909(2) 0.69537(10) 1.0406(2)
H46 H 0.0750(2) 0.66665(10) 1.0570(2)
O8 O 0.14417(13) 0.63009(7) 0.94948(12)
C37 C 0.0515(2) 0.59163(10) 0.9246(2)
H47 H -0.0222(2) 0.6118(1) 0.9080(2)
H48 H 0.0503(2) 0.56663(10) 0.9839(2)
C38 C 0.0694(2) 0.55876(10) 0.8330(2)
H49 H 0.1400(2) 0.53632(10) 0.8525(2)
H50 H 0.0044(2) 0.53292(10) 0.8113(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 N1 2.015 1_555 1_555
C1 H1 0.971 1_555 1_555
C2 C1 1.417 1_555 1_555
C3 C2 1.419 1_555 1_555
H2 C3 0.955 1_555 1_555
C4 C3 1.358 1_555 1_555
H3 C4 0.964 1_555 1_555
C5 C4 1.390 1_555 1_555
H4 C5 0.979 1_555 1_555
C6 C5 1.368 1_555 1_555
H5 C6 1.005 1_555 1_555
N1 C2 1.376 1_555 1_555
C7 C1 1.405 1_555 1_555
C8 C7 1.431 1_555 1_555
H6 C8 0.956 1_555 1_555
C9 C8 1.360 1_555 1_555
H7 C9 0.962 1_555 1_555
C10 C9 1.398 1_555 1_555
H8 C10 0.983 1_555 1_555
C11 C10 1.372 1_555 1_555
H9 C11 1.005 1_555 1_555
N2 Li1 2.027 1_555 1_555
C12 H10 0.971 1_555 1_555
C13 C12 1.405 1_555 1_555
C14 C13 1.432 1_555 1_555
H11 C14 0.956 1_555 1_555
C15 C14 1.362 1_555 1_555
H12 C15 0.963 1_555 1_555
C16 C15 1.392 1_555 1_555
H13 C16 0.980 1_555 1_555
C17 C16 1.367 1_555 1_555
H14 C17 1.004 1_555 1_555
N3 Li1 2.000 1_555 1_555
C18 C12 1.412 1_555 1_555
C19 C18 1.427 1_555 1_555
H15 C19 0.958 1_555 1_555
C20 C19 1.358 1_555 1_555
H16 C20 0.965 1_555 1_555
C21 C20 1.398 1_555 1_555
H17 C21 0.978 1_555 1_555
C22 C21 1.372 1_555 1_555
H18 C22 1.003 1_555 1_555
N4 Li1 2.003 1_555 1_555
Li2 O1 2.435 1_555 1_555
O1 C23 1.429 1_555 1_555
C23 H19 0.990 1_555 1_555
H20 C23 0.989 1_555 1_555
C24 C23 1.497 1_555 1_555
H21 C24 0.990 1_555 1_555
H22 C24 0.990 1_555 1_555
O2 Li2 2.375 1_555 1_555
C25 O2 1.429 1_555 1_555
H23 C25 0.991 1_555 1_555
H24 C25 0.990 1_555 1_555
C26 C25 1.500 1_555 1_555
H25 C26 0.989 1_555 1_555
H26 C26 0.990 1_555 1_555
O3 Li2 2.364 1_555 1_555
C27 O3 1.432 1_555 1_555
H27 C27 0.990 1_555 1_555
H28 C27 0.990 1_555 1_555
C28 C27 1.496 1_555 1_555
H29 C28 0.990 1_555 1_555
H30 C28 0.990 1_555 1_555
O4 Li2 2.288 1_555 1_555
C29 O4 1.432 1_555 1_555
H31 C29 0.991 1_555 1_555
H32 C29 0.990 1_555 1_555
C30 O1 1.422 1_555 1_555
H33 C30 0.990 1_555 1_555
H34 C30 0.989 1_555 1_555
O5 Li2 2.218 1_555 1_555
C31 O5 1.418 1_555 1_555
H35 C31 0.989 1_555 1_555
H36 C31 0.990 1_555 1_555
C32 C31 1.507 1_555 1_555
H37 C32 0.990 1_555 1_555
H38 C32 0.990 1_555 1_555
O6 Li2 2.369 1_555 1_555
C33 O6 1.429 1_555 1_555
H39 C33 0.990 1_555 1_555
H40 C33 0.990 1_555 1_555
C34 C33 1.505 1_555 1_555
H41 C34 0.990 1_555 1_555
H42 C34 0.990 1_555 1_555
O7 Li2 2.347 1_555 1_555
C35 O7 1.423 1_555 1_555
H43 C35 0.989 1_555 1_555
H44 C35 0.990 1_555 1_555
C36 C35 1.499 1_555 1_555
H45 C36 0.990 1_555 1_555
H46 C36 0.989 1_555 1_555
O8 Li2 2.523 1_555 1_555
C37 O8 1.428 1_555 1_555
H47 C37 0.990 1_555 1_555
H48 C37 0.990 1_555 1_555
C38 O5 1.433 1_555 1_555
H49 C38 0.990 1_555 1_555
H50 C38 0.990 1_555 1_555
C6 N1 1.349 1_555 1_555
C7 N2 1.375 1_555 1_555
C11 N2 1.345 1_555 1_555
C13 N3 1.374 1_555 1_555
C17 N3 1.340 1_555 1_555
C18 N4 1.373 1_555 1_555
C22 N4 1.343 1_555 1_555
C24 O2 1.420 1_555 1_555
C26 O3 1.423 1_555 1_555
C28 O4 1.427 1_555 1_555
C29 C30 1.498 1_555 1_555
C32 O6 1.431 1_555 1_555
C34 O7 1.431 1_555 1_555
C36 O8 1.428 1_555 1_555
C37 C38 1.497 1_555 1_555
#END

data_CSD_CIF_SUMTAV
_audit_creation_date 1994-07-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SUMTAV
_chemical_formula_sum 'C50 H74 Li1 N4 Na1 O7'
_chemical_formula_moiety
;
C22 H18 Li1 N4 1-,C24 H48 Na1 O6 1+,C4 H8 O1
;
_journal_coden_Cambridge 179
_journal_volume 33
_journal_year 1994
_journal_page_first 693
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"H.Gornitzka"
"D.Stalke"
_chemical_name_systematic
;
hexakis(Tetrahydrofuran)-sodium bis(bis(2-pyridyl)methane)-lithium 
tetrahydrofuran solvate
;
_chemical_melting_point 243.15
_cell_volume   2468.678
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.175
_diffrn_ambient_temperature 153
_refine_special_details
;
Three of the THF species are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0554
_refine_ls_wR_factor_gt 0.0554
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.324(5)
_cell_length_b 14.073(7)
_cell_length_c 17.885(9)
_cell_angle_alpha 93.49(2)
_cell_angle_beta 106.73(2)
_cell_angle_gamma 112.76(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 0.94
N 0.68
Na 1.33
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.3005(5) 0.1434(4) 0.1947(3)
C1 C 0.4761(3) 0.0381(2) 0.1333(2)
H1 H 0.5289(27) 0.0127(21) 0.1161(15)
C2 C 0.4356(3) -0.0025(2) 0.1952(2)
C3 C 0.4790(3) -0.0783(2) 0.2294(2)
H2 H 0.5343(27) -0.0967(22) 0.2056(16)
C4 C 0.4402(3) -0.1202(3) 0.2891(2)
H3 H 0.4734(33) -0.1696(22) 0.3115(19)
C5 C 0.3577(4) -0.0891(3) 0.3190(2)
H4 H 0.3294(34) -0.1134(26) 0.3629(16)
C6 C 0.3189(3) -0.0171(2) 0.2847(2)
H5 H 0.2602(27) 0.0056(22) 0.3041(17)
N1 N 0.3543(2) 0.0271(2) 0.22538(13)
C7 C 0.4414(3) 0.1061(2) 0.0856(2)
C8 C 0.4963(3) 0.1330(2) 0.0242(2)
H6 H 0.5599(26) 0.1040(21) 0.0172(17)
C9 C 0.4619(3) 0.1960(3) -0.0241(2)
H7 H 0.5027(31) 0.2160(24) -0.0640(16)
C10 C 0.3715(3) 0.2354(2) -0.0124(2)
H8 H 0.345(3) 0.2800(21) -0.0446(16)
C11 C 0.3229(3) 0.2084(2) 0.0480(2)
H9 H 0.2665(27) 0.2367(22) 0.0637(17)
N2 N 0.3545(2) 0.1468(2) 0.09745(13)
C12 C 0.2167(3) 0.3019(2) 0.2902(2)
H10 H 0.1952(26) 0.3465(19) 0.3197(15)
C13 C 0.1060(3) 0.2167(2) 0.2343(2)
C14 C -0.0291(3) 0.2061(2) 0.2239(2)
H11 H -0.0386(27) 0.2563(18) 0.2576(14)
C15 C -0.1393(3) 0.1269(2) 0.1706(2)
H12 H -0.2276(22) 0.1219(23) 0.1656(17)
C16 C -0.1224(3) 0.0541(2) 0.1242(2)
H13 H -0.1953(24) -0.0009(18) 0.0836(14)
C17 C 0.0083(3) 0.0663(2) 0.1359(2)
H14 H 0.0289(22) 0.0199(16) 0.1044(12)
N3 N 0.1212(2) 0.1439(2) 0.18868(13)
C18 C 0.3578(3) 0.3325(2) 0.3101(2)
C19 C 0.4510(3) 0.4257(2) 0.3676(2)
H15 H 0.4130(28) 0.4646(21) 0.3916(16)
C20 C 0.5878(3) 0.4575(2) 0.3872(2)
H16 H 0.6422(28) 0.5199(18) 0.4257(15)
C21 C 0.6372(3) 0.3986(2) 0.3513(2)
H17 H 0.7344(22) 0.4188(25) 0.3615(19)
C22 C 0.5440(3) 0.3102(2) 0.2966(2)
H18 H 0.5715(27) 0.2672(20) 0.2680(15)
N4 N 0.4086(2) 0.2758(2) 0.27533(13)
Na1 Na 0.00000 0.50000 0.00000
O1 O 0.1287(2) 0.5422(2) -0.08631(12)
C23 C 0.0862(3) 0.5734(3) -0.1598(2)
H19 H 0.0411(3) 0.6201(3) -0.1546(2)
H20 H 0.0213(3) 0.5112(3) -0.2020(2)
C24 C 0.2117(3) 0.6302(3) -0.1796(2)
H21 H 0.2569(3) 0.7055(3) -0.1540(2)
H22 H 0.1910(3) 0.6239(3) -0.2378(2)
C25 C 0.2980(3) 0.5736(3) -0.1455(2)
H23 H 0.2764(3) 0.5108(3) -0.1841(2)
H24 H 0.3961(3) 0.6205(3) -0.1301(2)
C26 C 0.2598(3) 0.5432(3) -0.0738(2)
H25 H 0.2564(3) 0.4729(3) -0.0677(2)
H26 H 0.3275(3) 0.5946(3) -0.0250(2)
O2 O 0.1943(2) 0.5076(2) 0.10340(13)
C27 C 0.2984(12) 0.5992(7) 0.1568(8)
H27 H 0.2708(12) 0.6145(7) 0.2021(8)
H28 H 0.3153(12) 0.6598(7) 0.1295(8)
C28 C 0.4220(11) 0.5825(11) 0.1855(8)
H29 H 0.4472(11) 0.5832(11) 0.2434(8)
H30 H 0.4984(11) 0.6384(11) 0.1755(8)
C29 C 0.3912(11) 0.4773(14) 0.1406(18)
H31 H 0.4291(11) 0.4849(14) 0.0967(18)
H32 H 0.4281(11) 0.4369(14) 0.1763(18)
C30 C 0.2402(4) 0.4260(3) 0.1093(2)
H33 H 0.2075(4) 0.3809(3) 0.0564(2)
H34 H 0.2049(4) 0.3817(3) 0.1458(2)
C31? C 0.2752(18) 0.5871(13) 0.1728(10)
H35? H 0.2239(18) 0.5820(13) 0.210(1)
H36? H 0.2995(18) 0.6574(13) 0.1584(10)
C32? C 0.3996(14) 0.5725(13) 0.2108(8)
H37? H 0.4025(14) 0.5540(13) 0.2636(8)
H38? H 0.4821(14) 0.6371(13) 0.2174(8)
C33? C 0.3900(18) 0.4836(21) 0.1545(21)
H39? H 0.4414(18) 0.5105(21) 0.1182(21)
H40? H 0.4253(18) 0.4375(21) 0.1840(21)
O3 O 0.0693(2) 0.6792(2) 0.05402(13)
C34 C 0.1295(4) 0.7704(3) 0.0232(3)
H41 H 0.0996(4) 0.7529(3) -0.0356(3)
H42 H 0.2300(4) 0.7985(3) 0.0446(3)
C35 C 0.0837(3) 0.8491(2) 0.0486(2)
H43 H 0.0141(3) 0.8552(2) 0.0033(2)
H44 H 0.1613(3) 0.9190(2) 0.0707(2)
C36 C 0.0243(4) 0.8070(3) 0.1120(2)
H45 H 0.0853(4) 0.8499(3) 0.1654(2)
H46 H -0.0657(4) 0.8083(3) 0.1017(2)
C37 C 0.0114(20) 0.7009(11) 0.1077(11)
H47 H 0.0575(20) 0.6915(11) 0.1609(11)
H48 H -0.086(2) 0.6514(11) 0.0905(11)
C38? C 0.0716(6) 0.7237(5) 0.1302(4)
H49? H 0.1648(6) 0.7536(5) 0.1697(4)
H50? H 0.0098(6) 0.6697(5) 0.1511(4)
Na2 Na 0.00000 0.00000 0.50000
O4 O 0.1237(2) -0.10253(15) 0.54473(12)
C39 C 0.2605(3) -0.0794(3) 0.5484(2)
H51 H 0.3221(3) -0.0063(3) 0.5768(2)
H52 H 0.2649(3) -0.0872(3) 0.4940(2)
C40 C 0.3025(3) -0.1554(3) 0.5922(2)
H53 H 0.2914(3) -0.2154(3) 0.5546(2)
H54 H 0.3983(3) -0.1204(3) 0.6282(2)
C41 C 0.2072(3) -0.1904(3) 0.6381(2)
H55 H 0.2423(3) -0.1415(3) 0.6896(2)
H56 H 0.1912(3) -0.2621(3) 0.6481(2)
C42 C 0.0785(3) -0.1883(2) 0.5828(2)
H57 H 0.0234(3) -0.2549(2) 0.5432(2)
H58 H 0.0226(3) -0.1781(2) 0.6134(2)
O5 O 0.0534(2) 0.08594(15) 0.63113(11)
C43 C 0.1187(5) 0.0609(3) 0.7027(2)
H59 H 0.1727(5) 0.0236(3) 0.6927(2)
H60 H 0.0505(5) 0.0154(3) 0.7245(2)
C44 C 0.2092(4) 0.1627(3) 0.7594(2)
H61 H 0.3043(4) 0.1858(3) 0.7606(2)
H62 H 0.2069(4) 0.1563(3) 0.8138(2)
C45 C 0.1527(3) 0.2390(2) 0.7279(2)
H63 H 0.1261(3) 0.2696(2) 0.7681(2)
H64 H 0.2201(3) 0.2965(2) 0.7128(2)
C46 C 0.0307(3) 0.1731(2) 0.6564(2)
H65 H -0.0532(3) 0.1490(2) 0.6705(2)
H66 H 0.0212(3) 0.2139(2) 0.6136(2)
O6 O 0.1954(2) 0.13564(15) 0.49284(12)
C47 C 0.2850(11) 0.2238(8) 0.5547(6)
H67 H 0.3094(11) 0.2008(8) 0.6059(6)
H68 H 0.2410(11) 0.2712(8) 0.5601(6)
C48? C 0.2670(13) 0.2462(9) 0.5296(8)
H69? H 0.2624(13) 0.2569(9) 0.5838(8)
H70? H 0.2258(13) 0.2874(9) 0.4976(8)
C49 C 0.4093(3) 0.2793(3) 0.5335(2)
H71 H 0.4925(3) 0.3068(3) 0.5812(2)
H72 H 0.4040(3) 0.3382(3) 0.5072(2)
C50 C 0.4080(3) 0.1945(3) 0.4769(2)
H73 H 0.4543(3) 0.1541(3) 0.5061(2)
H74 H 0.4525(3) 0.2246(3) 0.4383(2)
C51 C 0.2581(3) 0.1265(2) 0.4357(2)
H75 H 0.2221(3) 0.1516(2) 0.3875(2)
H76 H 0.2415(3) 0.0526(2) 0.4200(2)
O7 O 0.0133(3) 0.5193(2) 0.6138(2)
C52 C 0.0003(4) 0.4169(3) 0.6210(3)
H77 H 0.0742(4) 0.4199(3) 0.6684(3)
H78 H 0.0077(4) 0.3831(3) 0.5735(3)
C53 C -0.1318(5) 0.3556(3) 0.6288(3)
H79 H -0.1229(5) 0.3485(3) 0.6846(3)
H80 H -0.1773(5) 0.2848(3) 0.5945(3)
C54 C -0.2092(4) 0.4240(3) 0.6000(3)
H81 H -0.2949(4) 0.3826(3) 0.5552(3)
H82 H -0.2307(4) 0.4524(3) 0.6438(3)
C55 C -0.1146(4) 0.5084(3) 0.5744(3)
H83 H -0.1356(4) 0.4910(3) 0.5162(3)
H84 H -0.1223(4) 0.5748(3) 0.5868(3)
O1A O -0.1287(2) 0.4578(2) 0.08631(12)
O2A O -0.1943(2) 0.4924(2) -0.10340(13)
O3A O -0.0693(2) 0.3208(2) -0.05402(13)
C23A C -0.0862(3) 0.4266(3) 0.1598(2)
C26A C -0.2598(3) 0.4568(3) 0.0738(2)
C27A C -0.2984(12) 0.4008(7) -0.1568(8)
C30A C -0.2402(4) 0.5740(3) -0.1093(2)
C34A C -0.1295(4) 0.2296(3) -0.0232(3)
C37A C -0.0114(20) 0.2991(11) -0.1077(11)
H19A H -0.0411(3) 0.3799(3) 0.1546(2)
H20A H -0.0213(3) 0.4888(3) 0.2020(2)
C24A C -0.2117(3) 0.3698(3) 0.1796(2)
C25A C -0.2980(3) 0.4264(3) 0.1455(2)
H25A H -0.2564(3) 0.5271(3) 0.0677(2)
H26A H -0.3275(3) 0.4054(3) 0.0250(2)
H27A H -0.2708(12) 0.3855(7) -0.2021(8)
H28A H -0.3153(12) 0.3402(7) -0.1295(8)
C28A C -0.4220(11) 0.4175(11) -0.1855(8)
C29A C -0.3912(11) 0.5227(14) -0.1406(18)
H33A H -0.2075(4) 0.6191(3) -0.0564(2)
H34A H -0.2049(4) 0.6183(3) -0.1458(2)
H41A H -0.0996(4) 0.2471(3) 0.0356(3)
H42A H -0.2300(4) 0.2015(3) -0.0446(3)
C35A C -0.0837(3) 0.1509(2) -0.0486(2)
C36A C -0.0243(4) 0.1930(3) -0.1120(2)
H47A H -0.0575(20) 0.3085(11) -0.1609(11)
H48A H 0.086(2) 0.3486(11) -0.0905(11)
H21A H -0.2569(3) 0.2945(3) 0.1540(2)
H22A H -0.1910(3) 0.3761(3) 0.2378(2)
H23A H -0.2764(3) 0.4892(3) 0.1841(2)
H24A H -0.3961(3) 0.3795(3) 0.1301(2)
H29A H -0.4472(11) 0.4168(11) -0.2434(8)
H30A H -0.4984(11) 0.3616(11) -0.1755(8)
H31A H -0.4291(11) 0.5151(14) -0.0967(18)
H32A H -0.4281(11) 0.5631(14) -0.1763(18)
H43A H -0.0141(3) 0.1448(2) -0.0033(2)
H44A H -0.1613(3) 0.0810(2) -0.0707(2)
H45A H -0.0853(4) 0.1501(3) -0.1654(2)
H46A H 0.0657(4) 0.1917(3) -0.1017(2)
O4A O -0.1237(2) 0.10253(15) 0.45527(12)
O5A O -0.0534(2) -0.08594(15) 0.36887(11)
O6A O -0.1954(2) -0.13564(15) 0.50716(12)
C39A C -0.2605(3) 0.0794(3) 0.4516(2)
C42A C -0.0785(3) 0.1883(2) 0.4172(2)
C43A C -0.1187(5) -0.0609(3) 0.2973(2)
C46A C -0.0307(3) -0.1731(2) 0.3436(2)
C47A C -0.2850(11) -0.2238(8) 0.4453(6)
C51A C -0.2581(3) -0.1265(2) 0.5643(2)
H51A H -0.3221(3) 0.0063(3) 0.4232(2)
H52A H -0.2649(3) 0.0872(3) 0.5060(2)
C40A C -0.3025(3) 0.1554(3) 0.4078(2)
C41A C -0.2072(3) 0.1904(3) 0.3619(2)
H57A H -0.0234(3) 0.2549(2) 0.4568(2)
H58A H -0.0226(3) 0.1781(2) 0.3866(2)
H59A H -0.1727(5) -0.0236(3) 0.3073(2)
H60A H -0.0505(5) -0.0154(3) 0.2755(2)
C44A C -0.2092(4) -0.1627(3) 0.2406(2)
C45A C -0.1527(3) -0.2390(2) 0.2721(2)
H65A H 0.0532(3) -0.1490(2) 0.3295(2)
H66A H -0.0212(3) -0.2139(2) 0.3864(2)
H67A H -0.3094(11) -0.2008(8) 0.3941(6)
H68A H -0.2410(11) -0.2712(8) 0.4399(6)
C49A C -0.4093(3) -0.2793(3) 0.4665(2)
C50A C -0.4080(3) -0.1945(3) 0.5231(2)
H75A H -0.2221(3) -0.1516(2) 0.6125(2)
H76A H -0.2415(3) -0.0526(2) 0.5800(2)
H53A H -0.2914(3) 0.2154(3) 0.4454(2)
H54A H -0.3983(3) 0.1204(3) 0.3718(2)
H55A H -0.2423(3) 0.1415(3) 0.3104(2)
H56A H -0.1912(3) 0.2621(3) 0.3519(2)
H61A H -0.3043(4) -0.1858(3) 0.2394(2)
H62A H -0.2069(4) -0.1563(3) 0.1862(2)
H63A H -0.1261(3) -0.2696(2) 0.2319(2)
H64A H -0.2201(3) -0.2965(2) 0.2872(2)
H71A H -0.4925(3) -0.3068(3) 0.4188(2)
H72A H -0.4040(3) -0.3382(3) 0.4928(2)
H73A H -0.4543(3) -0.1541(3) 0.4939(2)
H74A H -0.4525(3) -0.2246(3) 0.5617(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 N1 2.010 1_555 1_555
C1 H1 0.915 1_555 1_555
C2 C1 1.389 1_555 1_555
C3 C2 1.437 1_555 1_555
H2 C3 0.952 1_555 1_555
C4 C3 1.352 1_555 1_555
H3 C4 0.967 1_555 1_555
C5 C4 1.388 1_555 1_555
H4 C5 0.964 1_555 1_555
C6 C5 1.364 1_555 1_555
H5 C6 0.974 1_555 1_555
N1 C2 1.367 1_555 1_555
C7 C1 1.413 1_555 1_555
C8 C7 1.413 1_555 1_555
H6 C8 0.987 1_555 1_555
C9 C8 1.360 1_555 1_555
H7 C9 0.957 1_555 1_555
C10 C9 1.396 1_555 1_555
H8 C10 0.952 1_555 1_555
C11 C10 1.358 1_555 1_555
H9 C11 0.965 1_555 1_555
N2 Li1 2.000 1_555 1_555
C12 H10 0.940 1_555 1_555
C13 C12 1.406 1_555 1_555
C14 C13 1.433 1_555 1_555
H11 C14 0.958 1_555 1_555
C15 C14 1.348 1_555 1_555
H12 C15 0.952 1_555 1_555
C16 C15 1.384 1_555 1_555
H13 C16 0.949 1_555 1_555
C17 C16 1.373 1_555 1_555
H14 C17 0.973 1_555 1_555
N3 Li1 2.005 1_555 1_555
C18 C12 1.409 1_555 1_555
C19 C18 1.425 1_555 1_555
H15 C19 0.964 1_555 1_555
C20 C19 1.362 1_555 1_555
H16 C20 0.943 1_555 1_555
C21 C20 1.383 1_555 1_555
H17 C21 0.981 1_555 1_555
C22 C21 1.364 1_555 1_555
H18 C22 0.962 1_555 1_555
N4 Li1 1.985 1_555 1_555
Na1 O1 2.366 1_555 1_555
O1 C23 1.422 1_555 1_555
C23 H19 0.990 1_555 1_555
H20 C23 0.989 1_555 1_555
C24 C23 1.493 1_555 1_555
H21 C24 0.990 1_555 1_555
H22 C24 0.989 1_555 1_555
C25 C24 1.510 1_555 1_555
H23 C25 0.989 1_555 1_555
H24 C25 0.990 1_555 1_555
C26 O1 1.431 1_555 1_555
H25 C26 0.989 1_555 1_555
H26 C26 0.991 1_555 1_555
O2 Na1 2.392 1_555 1_555
C27 O2 1.411 1_555 1_555
H27 C27 0.988 1_555 1_555
H28 C27 0.990 1_555 1_555
C28 C27 1.461 1_555 1_555
H29 C28 0.990 1_555 1_555
H30 C28 0.989 1_555 1_555
C29 C28 1.501 1_555 1_555
H31 C29 0.990 1_555 1_555
H32 C29 0.990 1_555 1_555
C30 O2 1.430 1_555 1_555
H33 C30 0.989 1_555 1_555
H34 C30 0.991 1_555 1_555
O3 Na1 2.376 1_555 1_555
C34 O3 1.429 1_555 1_555
H41 C34 0.990 1_555 1_555
H42 C34 0.990 1_555 1_555
C35 C34 1.490 1_555 1_555
H43 C35 0.989 1_555 1_555
H44 C35 0.990 1_555 1_555
C36 C35 1.517 1_555 1_555
H45 C36 0.990 1_555 1_555
H46 C36 0.990 1_555 1_555
C37 O3 1.388 1_555 1_555
H47 C37 0.989 1_555 1_555
H48 C37 0.990 1_555 1_555
Na2 O4 2.397 1_555 1_555
O4 C39 1.435 1_555 1_555
C39 H51 0.990 1_555 1_555
H52 C39 0.990 1_555 1_555
C40 C39 1.505 1_555 1_555
H53 C40 0.990 1_555 1_555
H54 C40 0.990 1_555 1_555
C41 C40 1.493 1_555 1_555
H55 C41 0.990 1_555 1_555
H56 C41 0.991 1_555 1_555
C42 O4 1.416 1_555 1_555
H57 C42 0.991 1_555 1_555
H58 C42 0.990 1_555 1_555
O5 Na2 2.367 1_555 1_555
C43 O5 1.422 1_555 1_555
H59 C43 0.991 1_555 1_555
H60 C43 0.990 1_555 1_555
C44 C43 1.490 1_555 1_555
H61 C44 0.990 1_555 1_555
H62 C44 0.989 1_555 1_555
C45 C44 1.509 1_555 1_555
H63 C45 0.990 1_555 1_555
H64 C45 0.989 1_555 1_555
C46 O5 1.421 1_555 1_555
H65 C46 0.990 1_555 1_555
H66 C46 0.991 1_555 1_555
O6 Na2 2.341 1_555 1_555
C47 O6 1.416 1_555 1_555
H67 C47 0.990 1_555 1_555
H68 C47 0.990 1_555 1_555
C49 C47 1.493 1_555 1_555
H71 C49 0.990 1_555 1_555
H72 C49 0.991 1_555 1_555
C50 C49 1.510 1_555 1_555
H73 C50 0.990 1_555 1_555
H74 C50 0.990 1_555 1_555
C51 O6 1.427 1_555 1_555
H75 C51 0.990 1_555 1_555
H76 C51 0.989 1_555 1_555
O7 C52 1.409 1_555 1_555
C52 H77 0.990 1_555 1_555
H78 C52 0.989 1_555 1_555
C53 C52 1.462 1_555 1_555
H79 C53 0.989 1_555 1_555
H80 C53 0.990 1_555 1_555
C54 C53 1.554 1_555 1_555
H81 C54 0.991 1_555 1_555
H82 C54 0.990 1_555 1_555
C55 O7 1.358 1_555 1_555
H83 C55 0.991 1_555 1_555
H84 C55 0.989 1_555 1_555
O1A Na1 2.366 1_555 1_555
O2A Na1 2.392 1_555 1_555
O3A Na1 2.376 1_555 1_555
C23A O1A 1.422 1_555 1_555
C26A O1A 1.431 1_555 1_555
C27A O2A 1.411 1_555 1_555
C30A O2A 1.430 1_555 1_555
C34A O3A 1.429 1_555 1_555
C37A O3A 1.388 1_555 1_555
H19A C23A 0.990 1_555 1_555
H20A C23A 0.989 1_555 1_555
C24A C23A 1.493 1_555 1_555
C25A C26A 1.503 1_555 1_555
H25A C26A 0.989 1_555 1_555
H26A C26A 0.991 1_555 1_555
H27A C27A 0.988 1_555 1_555
H28A C27A 0.990 1_555 1_555
C28A C27A 1.461 1_555 1_555
C29A C30A 1.484 1_555 1_555
H33A C30A 0.989 1_555 1_555
H34A C30A 0.991 1_555 1_555
H41A C34A 0.990 1_555 1_555
H42A C34A 0.990 1_555 1_555
C35A C34A 1.490 1_555 1_555
C36A C37A 1.438 1_555 1_555
H47A C37A 0.989 1_555 1_555
H48A C37A 0.990 1_555 1_555
H21A C24A 0.990 1_555 1_555
H22A C24A 0.989 1_555 1_555
H23A C25A 0.989 1_555 1_555
H24A C25A 0.990 1_555 1_555
H29A C28A 0.990 1_555 1_555
H30A C28A 0.989 1_555 1_555
H31A C29A 0.990 1_555 1_555
H32A C29A 0.990 1_555 1_555
H43A C35A 0.989 1_555 1_555
H44A C35A 0.990 1_555 1_555
H45A C36A 0.990 1_555 1_555
H46A C36A 0.990 1_555 1_555
O4A Na2 2.397 1_555 1_555
O5A Na2 2.367 1_555 1_555
O6A Na2 2.341 1_555 1_555
C39A O4A 1.435 1_555 1_555
C42A O4A 1.416 1_555 1_555
C43A O5A 1.422 1_555 1_555
C46A O5A 1.421 1_555 1_555
C47A O6A 1.416 1_555 1_555
C51A O6A 1.427 1_555 1_555
H51A C39A 0.990 1_555 1_555
H52A C39A 0.990 1_555 1_555
C40A C39A 1.505 1_555 1_555
C41A C42A 1.520 1_555 1_555
H57A C42A 0.991 1_555 1_555
H58A C42A 0.990 1_555 1_555
H59A C43A 0.991 1_555 1_555
H60A C43A 0.990 1_555 1_555
C44A C43A 1.490 1_555 1_555
C45A C46A 1.500 1_555 1_555
H65A C46A 0.990 1_555 1_555
H66A C46A 0.991 1_555 1_555
H67A C47A 0.990 1_555 1_555
H68A C47A 0.990 1_555 1_555
C49A C47A 1.493 1_555 1_555
C50A C51A 1.509 1_555 1_555
H75A C51A 0.990 1_555 1_555
H76A C51A 0.989 1_555 1_555
H53A C40A 0.990 1_555 1_555
H54A C40A 0.990 1_555 1_555
H55A C41A 0.990 1_555 1_555
H56A C41A 0.991 1_555 1_555
H61A C44A 0.990 1_555 1_555
H62A C44A 0.989 1_555 1_555
H63A C45A 0.990 1_555 1_555
H64A C45A 0.989 1_555 1_555
H71A C49A 0.990 1_555 1_555
H72A C49A 0.991 1_555 1_555
H73A C50A 0.990 1_555 1_555
H74A C50A 0.990 1_555 1_555
C6 N1 1.344 1_555 1_555
C7 N2 1.372 1_555 1_555
C11 N2 1.346 1_555 1_555
C13 N3 1.364 1_555 1_555
C17 N3 1.348 1_555 1_555
C18 N4 1.362 1_555 1_555
C22 N4 1.341 1_555 1_555
C25 C26 1.503 1_555 1_555
C29 C30 1.484 1_555 1_555
C36 C37 1.438 1_555 1_555
C41 C42 1.520 1_555 1_555
C45 C46 1.500 1_555 1_555
C50 C51 1.509 1_555 1_555
C54 C55 1.460 1_555 1_555
C24A C25A 1.510 1_555 1_555
C28A C29A 1.501 1_555 1_555
C35A C36A 1.517 1_555 1_555
C40A C41A 1.493 1_555 1_555
C44A C45A 1.509 1_555 1_555
C49A C50A 1.510 1_555 1_555
#END

data_CSD_CIF_SURLOG
_audit_creation_date 1996-01-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SURLOG
_chemical_formula_sum 'C16 H28 Li1 N3 S1'
_chemical_formula_moiety
;
C6 H18 N3 S1 1+,C10 H10 Li1 1-
;
_journal_coden_Cambridge 179
_journal_volume 34
_journal_year 1995
_journal_page_first 2376
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"J.Wessel"
"E.Lork"
"R.Mews"
_chemical_name_systematic
;
tris(Dimethylamino)sulfonium bis(η⁵-cyclopentadienyl)-lithium
;
_chemical_name_common
;
tris(Dimethylamino)sulfonium lithiocenide
;
_chemical_melting_point 380.15
_cell_volume    917.794
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.091
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0364
_refine_ls_wR_factor_gt 0.0364
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 7.754(1)
_cell_length_b 8.175(1)
_cell_length_c 16.400(2)
_cell_angle_alpha 81.98(1)
_cell_angle_beta 85.46(1)
_cell_angle_gamma 63.09(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.28
N 0.68
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.40676(8) 0.48936(7) 0.73005(4)
N1 N 0.6230(2) 0.4877(2) 0.74046(10)
C1 C 0.7496(3) 0.4330(3) 0.66661(15)
H1 H 0.7578(16) 0.3171(10) 0.6524(5)
H2 H 0.8792(6) 0.4157(19) 0.6782(3)
H3 H 0.6956(11) 0.5299(9) 0.6204(3)
C2 C 0.6052(3) 0.6639(3) 0.76184(15)
H4 H 0.5232(17) 0.697(1) 0.8114(5)
H5 H 0.5466(19) 0.7610(5) 0.7161(4)
H6 H 0.7337(4) 0.6510(6) 0.7723(9)
N2 N 0.3171(2) 0.5458(2) 0.81982(11)
C3 C 0.4157(3) 0.4517(4) 0.89801(14)
H7 H 0.5559(4) 0.4031(17) 0.8892(2)
H8 H 0.3840(16) 0.3496(13) 0.9180(5)
H9 H 0.3729(16) 0.5396(6) 0.9389(3)
C4 C 0.1042(3) 0.6224(3) 0.82641(14)
H10 H 0.0481(3) 0.6807(17) 0.7723(2)
H11 H 0.0547(3) 0.7145(14) 0.8655(6)
H12 H 0.0685(3) 0.5226(4) 0.8458(8)
N3 N 0.4845(3) 0.2725(2) 0.72015(12)
C5 C 0.6133(4) 0.1201(3) 0.7785(2)
H13 H 0.6959(15) 0.1594(7) 0.8044(7)
H14 H 0.6943(15) 0.0135(8) 0.7490(2)
H15 H 0.5356(4) 0.0856(13) 0.8210(5)
C6 C 0.3670(4) 0.2277(3) 0.6710(2)
H16 H 0.2826(15) 0.3386(5) 0.6358(7)
H17 H 0.2879(15) 0.1821(18) 0.7075(2)
H18 H 0.4515(4) 0.1321(14) 0.6365(6)
C7 C 0.2779(4) 0.7261(3) 0.5344(2)
C8 C 0.1170(4) 0.6936(3) 0.5515(2)
C9 C 0.0066(4) 0.8025(3) 0.6122(2)
C10 C 0.0989(4) 0.9022(3) 0.6326(2)
C11 C 0.2663(4) 0.8545(3) 0.58412(15)
C12 C 0.0119(3) 0.2016(3) 0.8848(2)
C13 C 0.1681(3) 0.0289(3) 0.8768(2)
C14 C 0.2871(4) -0.0155(4) 0.9433(2)
C15 C 0.2074(4) 0.1268(4) 0.9921(2)
C16 C 0.0355(4) 0.2626(3) 0.9562(2)
Li1 Li 0.00000 1.00000 0.50000
Li2 Li 0.00000 0.00000 1.00000
H19 H 0.3721(32) 0.6711(28) 0.4928(13)
H20 H 0.0972(31) 0.6171(31) 0.5218(13)
H21 H -0.1057(35) 0.8042(29) 0.6324(13)
H22 H 0.0651(31) 0.9843(31) 0.6741(14)
H23 H 0.3589(32) 0.9031(28) 0.5832(12)
H24 H -0.0877(35) 0.2681(30) 0.8448(14)
H25 H 0.1887(29) -0.0450(28) 0.8318(13)
H26 H 0.4117(43) -0.1304(40) 0.9523(16)
H27 H 0.2563(37) 0.1308(33) 1.0414(16)
H28 H -0.0447(38) 0.3754(37) 0.9774(15)
C7A C -0.2779(4) 1.2739(3) 0.4656(2)
C8A C -0.1170(4) 1.3064(3) 0.4485(2)
C9A C -0.0066(4) 1.1975(3) 0.3878(2)
C10A C -0.0989(4) 1.0978(3) 0.3674(2)
C11A C -0.2663(4) 1.1455(3) 0.41588(15)
H19A H -0.3721(32) 1.3289(28) 0.5072(13)
H20A H -0.0972(31) 1.3829(31) 0.4782(13)
H21A H 0.1057(35) 1.1958(29) 0.3676(13)
H22A H -0.0651(31) 1.0157(31) 0.3259(14)
H23A H -0.3589(32) 1.0969(28) 0.4168(12)
C12A C -0.0119(3) -0.2016(3) 1.1152(2)
C13A C -0.1681(3) -0.0289(3) 1.1232(2)
C14A C -0.2871(4) 0.0155(4) 1.0567(2)
C15A C -0.2074(4) -0.1268(4) 1.0079(2)
C16A C -0.0355(4) -0.2626(3) 1.0438(2)
H24A H 0.0877(35) -0.2681(30) 1.1552(14)
H25A H -0.1887(29) 0.0450(28) 1.1682(13)
H26A H -0.4117(43) 0.1304(40) 1.0477(16)
H27A H -0.2563(37) -0.1308(33) 0.9586(16)
H28A H 0.0447(38) -0.3754(37) 1.0226(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 N1 1.693 1_555 1_555
N1 C1 1.482 1_555 1_555
C1 H1 0.980 1_555 1_555
H2 C1 0.980 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 N1 1.473 1_555 1_555
H4 C2 0.981 1_555 1_555
H5 C2 0.980 1_555 1_555
H6 C2 0.980 1_555 1_555
N2 S1 1.613 1_555 1_555
C3 N2 1.472 1_555 1_555
H7 C3 0.980 1_555 1_555
H8 C3 0.980 1_555 1_555
H9 C3 0.980 1_555 1_555
C4 N2 1.478 1_555 1_555
H10 C4 0.979 1_555 1_555
H11 C4 0.979 1_555 1_555
H12 C4 0.981 1_555 1_555
N3 S1 1.622 1_555 1_555
C5 N3 1.469 1_555 1_555
H13 C5 0.980 1_555 1_555
H14 C5 0.981 1_555 1_555
H15 C5 0.980 1_555 1_555
C6 N3 1.454 1_555 1_555
H16 C6 0.980 1_555 1_555
H17 C6 0.980 1_555 1_555
H18 C6 0.981 1_555 1_555
C7 C8 1.389 1_555 1_555
C8 C9 1.392 1_555 1_555
C9 C10 1.389 1_555 1_555
C10 C11 1.391 1_555 1_555
C11 C7 1.384 1_555 1_555
C12 C13 1.399 1_555 1_555
C13 C14 1.385 1_555 1_555
C14 C15 1.381 1_555 1_555
C15 C16 1.399 1_555 1_555
C16 C12 1.390 1_555 1_555
Li1 C7 2.334 1_555 1_555
Li2 C12 2.353 1_555 1_555
H19 C7 0.954 1_555 1_555
H20 C8 0.914 1_555 1_555
H21 C9 0.902 1_555 1_555
H22 C10 0.960 1_555 1_555
H23 C11 0.964 1_555 1_555
H24 C12 0.961 1_555 1_555
H25 C13 0.976 1_555 1_555
H26 C14 1.000 1_555 1_555
H27 C15 0.930 1_555 1_555
H28 C16 0.946 1_555 1_555
C7A Li1 2.334 1_555 1_555
C8A Li1 2.299 1_555 1_555
C9A Li1 2.260 1_555 1_555
C10A Li1 2.276 1_555 1_555
C11A Li1 2.313 1_555 1_555
H19A C7A 0.954 1_555 1_555
H20A C8A 0.914 1_555 1_555
H21A C9A 0.902 1_555 1_555
H22A C10A 0.960 1_555 1_555
H23A C11A 0.964 1_555 1_555
C12A Li2 2.353 1_555 1_555
C13A Li2 2.359 1_555 1_555
C14A Li2 2.299 1_555 1_555
C15A Li2 2.262 1_555 1_555
C16A Li2 2.296 1_555 1_555
H24A C12A 0.961 1_555 1_555
H25A C13A 0.976 1_555 1_555
H26A C14A 1.000 1_555 1_555
H27A C15A 0.930 1_555 1_555
H28A C16A 0.946 1_555 1_555
C8 Li1 2.299 1_555 1_555
C9 Li1 2.260 1_555 1_555
C10 Li1 2.276 1_555 1_555
C11 Li1 2.313 1_555 1_555
C13 Li2 2.359 1_555 1_555
C14 Li2 2.299 1_555 1_555
C15 Li2 2.262 1_555 1_555
C16 Li2 2.296 1_555 1_555
C7A C8A 1.389 1_555 1_555
C7A C11A 1.384 1_555 1_555
C8A C9A 1.392 1_555 1_555
C9A C10A 1.389 1_555 1_555
C10A C11A 1.391 1_555 1_555
C12A C13A 1.399 1_555 1_555
C12A C16A 1.390 1_555 1_555
C13A C14A 1.385 1_555 1_555
C14A C15A 1.381 1_555 1_555
C15A C16A 1.399 1_555 1_555
#END

data_CSD_CIF_SURLUM
_audit_creation_date 1996-01-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SURLUM
_chemical_formula_sum 'C27 H51 N6 Na1 S2'
_chemical_formula_moiety
;
2(C6 H18 N3 S1 1+),C5 H5 1-,C10 H10 Na1 1-
;
_journal_coden_Cambridge 179
_journal_volume 34
_journal_year 1995
_journal_page_first 2376
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"J.Wessel"
"E.Lork"
"R.Mews"
_chemical_name_systematic
;
bis(tris(Dimethylamino)sulfonium) cyclopentadienide 
bis(η⁵-cyclopentadienyl)-sodium
;
_chemical_name_common
;
bis(tris(Dimethylamino)sulfonium) cyclopentadienide sodiocenide
;
_chemical_melting_point 358.15
_cell_volume    802.554
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.131
_diffrn_ambient_temperature 173
_refine_special_details
;
The enclosed cyclopentadienide is crystallographically disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0642
_refine_ls_wR_factor_gt 0.0642
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.067(1)
_cell_length_b 8.283(1)
_cell_length_c 14.470(2)
_cell_angle_alpha 92.48(1)
_cell_angle_beta 104.40(1)
_cell_angle_gamma 119.12(1)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Na 1.56
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.38654(8) 0.81343(8) 0.67656(4)
N1 N 0.1789(3) 0.8049(3) 0.68789(15)
C1 C 0.0004(4) 0.6854(4) 0.6039(2)
H1 H -0.0220(19) 0.5576(9) 0.5944(10)
H2 H 0.0202(14) 0.7377(17) 0.5455(4)
H3 H -0.1158(7) 0.6811(25) 0.6160(7)
C2 C 0.2054(4) 0.9931(4) 0.7106(2)
H4 H 0.3249(19) 1.0700(11) 0.7665(10)
H5 H 0.0884(15) 0.9800(4) 0.7260(16)
H6 H 0.2204(32) 1.0541(13) 0.6542(6)
N2 N 0.5390(3) 0.9386(3) 0.78347(15)
C3 C 0.7512(4) 1.0237(4) 0.7902(2)
H7 H 0.7665(6) 1.0407(28) 0.7256(3)
H8 H 0.7991(9) 0.9408(15) 0.8150(15)
H9 H 0.8292(6) 1.1464(14) 0.8346(12)
C4 C 0.4961(5) 0.9006(5) 0.8755(2)
H10 H 0.3519(6) 0.8381(28) 0.8641(3)
H11 H 0.5637(27) 1.0196(6) 0.9222(6)
H12 H 0.5443(30) 0.8187(25) 0.9018(8)
N3 N 0.3056(4) 0.5875(3) 0.6666(2)
C5 C 0.4188(5) 0.5286(4) 0.6241(2)
H13 H 0.4773(27) 0.6143(18) 0.5816(13)
H14 H 0.3296(8) 0.4001(12) 0.5861(13)
H15 H 0.5254(21) 0.532(3) 0.6762(2)
C6 C 0.2221(5) 0.4775(4) 0.7375(3)
H16 H 0.1481(28) 0.5251(21) 0.7620(12)
H17 H 0.3307(6) 0.4895(25) 0.7917(8)
H18 H 0.1319(26) 0.3447(7) 0.7059(5)
Na1 Na 1.00000 0.50000 1.00000
C7 C 0.8933(4) 0.6367(4) 0.8509(2)
H19 H 0.9691(51) 0.6636(47) 0.8087(26)
C8 C 0.7235(4) 0.4615(4) 0.8429(2)
H20 H 0.6561(52) 0.345(5) 0.7916(26)
C9 C 0.6589(5) 0.4778(6) 0.9231(3)
H21 H 0.5358(78) 0.3692(72) 0.9264(39)
C10 C 0.7883(6) 0.6598(6) 0.9787(3)
H22 H 0.7705(73) 0.7045(68) 1.0409(38)
C11 C 0.9322(5) 0.7567(4) 0.9343(2)
H23 H 1.0333(61) 0.8829(58) 0.9582(30)
C12? C 0.3993(28) 1.0653(21) 0.5092(10)
H24? H 0.3029(47) 1.1069(43) 0.5045(18)
C13? C 0.6013(26) 1.1386(12) 0.5516(5)
H25? H 0.6812(47) 1.2543(16) 0.5994(7)
C14? C 0.6480(14) 1.0102(32) 0.5205(11)
H26? H 0.7743(17) 1.0519(50) 0.5518(16)
C15? C 0.4749(32) 0.8576(16) 0.4590(8)
H27? H 0.4388(56) 0.7434(22) 0.4209(13)
C16? C 0.3212(9) 0.8917(17) 0.4520(5)
H28? H 0.2053(13) 0.8275(31) 0.4143(9)
C7A C 1.1067(4) 0.3633(4) 1.1491(2)
C8A C 1.2765(4) 0.5385(4) 1.1571(2)
C9A C 1.3411(5) 0.5222(6) 1.0769(3)
C10A C 1.2117(6) 0.3402(6) 1.0213(3)
C11A C 1.0678(5) 0.2433(4) 1.0657(2)
H19A H 1.0309(51) 0.3364(47) 1.1913(26)
H20A H 1.3439(52) 0.655(5) 1.2084(26)
H21A H 1.4642(78) 0.6308(72) 1.0736(39)
H22A H 1.2295(73) 0.2955(68) 0.9591(38)
H23A H 0.9667(61) 0.1171(58) 1.0418(30)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 N1 1.691 1_555 1_555
N1 C1 1.473 1_555 1_555
C1 H1 0.980 1_555 1_555
H2 C1 0.979 1_555 1_555
H3 C1 0.980 1_555 1_555
C2 N1 1.477 1_555 1_555
H4 C2 0.979 1_555 1_555
H5 C2 0.979 1_555 1_555
H6 C2 0.980 1_555 1_555
N2 S1 1.629 1_555 1_555
C3 N2 1.474 1_555 1_555
H7 C3 0.980 1_555 1_555
H8 C3 0.980 1_555 1_555
H9 C3 0.981 1_555 1_555
C4 N2 1.467 1_555 1_555
H10 C4 0.980 1_555 1_555
H11 C4 0.981 1_555 1_555
H12 C4 0.981 1_555 1_555
N3 S1 1.640 1_555 1_555
C5 N3 1.462 1_555 1_555
H13 C5 0.980 1_555 1_555
H14 C5 0.980 1_555 1_555
H15 C5 0.980 1_555 1_555
C6 N3 1.471 1_555 1_555
H16 C6 0.980 1_555 1_555
H17 C6 0.979 1_555 1_555
H18 C6 0.980 1_555 1_555
Na1 C7 2.629 1_555 1_555
C7 H19 0.928 1_555 1_555
C8 Na1 2.640 1_555 1_555
H20 C8 1.002 1_555 1_555
C9 Na1 2.610 1_555 1_555
H21 C9 0.977 1_555 1_555
C10 Na1 2.596 1_555 1_555
H22 C10 1.027 1_555 1_555
C11 Na1 2.602 1_555 1_555
H23 C11 0.936 1_555 1_555
C7A Na1 2.629 1_555 1_555
C8A Na1 2.640 1_555 1_555
C9A Na1 2.610 1_555 1_555
C10A Na1 2.596 1_555 1_555
C11A Na1 2.602 1_555 1_555
H19A C7A 0.928 1_555 1_555
H20A C8A 1.002 1_555 1_555
H21A C9A 0.977 1_555 1_555
H22A C10A 1.027 1_555 1_555
H23A C11A 0.936 1_555 1_555
C7 C8 1.403 1_555 1_555
C7 C11 1.395 1_555 1_555
C8 C9 1.411 1_555 1_555
C9 C10 1.398 1_555 1_555
C10 C11 1.383 1_555 1_555
C7A C8A 1.403 1_555 1_555
C7A C11A 1.395 1_555 1_555
C8A C9A 1.411 1_555 1_555
C9A C10A 1.398 1_555 1_555
C10A C11A 1.383 1_555 1_555
#END

data_CSD_CIF_TAFJOZ
_audit_creation_date 1991-05-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAFJOZ
_chemical_formula_sum 'C18 H44 Li2 N7 Na1'
_chemical_formula_moiety
;
C18 H44 Li2 N7 1+,Na1 1-
;
_journal_coeditor_code "IUCr CR0153"
_journal_coden_Cambridge 591
_journal_volume 46
_journal_year 1990
_journal_page_first 1835
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"R.H.Huang"
"D.L.Ward"
"J.L.Dye"
_chemical_name_systematic
;
(μ₂-1,4-Dimethyl-1,4,7-triazacyclononamido) 
(methylamine)(1,4,7-trimethyl-1,4,7-triazacyclo-nonane) dilithium natride
;
_cell_volume   5942.619
_exptl_crystal_density_diffrn 0.884
_diffrn_ambient_temperature 203
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.078
_refine_ls_wR_factor_gt 0.078
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,z
3 x,1/2-y,1/2+z
4 1/2-x,-y,1/2+z
5 -x,-y,-z
6 -1/2+x,-1/2-y,-z
7 -x,-1/2+y,-1/2-z
8 -1/2+x,y,-1/2-z
_cell_length_a 25.271(8)
_cell_length_b 10.904(3)
_cell_length_c 21.566(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.08
N 0.68
Na 0.97
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.5999(3) 0.6300(8) 0.6043(5)
N1 N 0.3412(4) 0.719(1) 0.6417(6)
N2 N 0.3157(5) 0.809(1) 0.5160(6)
N3 N 0.3901(6) 0.938(1) 0.5924(6)
N4 N 0.3180(6) 0.508(2) 0.7641(6)
N5 N 0.3841(5) 0.414(1) 0.6698(6)
N6 N 0.4259(5) 0.572(1) 0.7616(8)
N7 N 0.4442(5) 0.673(1) 0.5184(6)
C1 C 0.2925(6) 0.694(2) 0.6125(7)
C2 C 0.2735(7) 0.782(2) 0.5627(8)
C3 C 0.3260(7) 0.939(2) 0.5067(8)
C4 C 0.3447(7) 1.004(2) 0.5617(8)
C5 C 0.3862(7) 0.919(2) 0.6584(7)
C6 C 0.3408(6) 0.836(1) 0.6765(7)
C7 C 0.3055(7) 0.744(2) 0.4589(8)
C8 C 0.4392(7) 1.005(2) 0.5774(9)
C9 C 0.3091(9) 0.384(2) 0.736(1)
C10 C 0.3494(8) 0.336(2) 0.7017(9)
C11 C 0.4409(8) 0.408(2) 0.687(1)
C12 C 0.4552(8) 0.464(2) 0.743(1)
C13 C 0.3952(8) 0.560(2) 0.8209(9)
C14 C 0.3481(8) 0.502(2) 0.818(1)
C15 C 0.2682(8) 0.571(2) 0.7763(9)
C16 C 0.3780(8) 0.392(2) 0.6036(8)
C17 C 0.4606(7) 0.671(2) 0.7643(9)
C18 C 0.4638(7) 0.746(2) 0.4664(9)
Li1 Li 0.364(1) 0.590(3) 0.694(1)
Li2 Li 0.382(1) 0.757(3) 0.566(1)
H1 H 0.29700 0.61600 0.59300
H2 H 0.26600 0.68800 0.64400
H3 H 0.26100 0.85500 0.58100
H4 H 0.24500 0.74300 0.54100
H5 H 0.35400 0.94200 0.47700
H6 H 0.29600 0.97900 0.49100
H7 H 0.31600 1.00700 0.59100
H8 H 0.35500 1.08500 0.55100
H9 H 0.41800 0.88100 0.67300
H10 H 0.38200 0.99600 0.67800
H11 H 0.30800 0.87600 0.66800
H12 H 0.34300 0.81800 0.72000
H13 H 0.27700 0.77900 0.43700
H14 H 0.33600 0.74400 0.43400
H15 H 0.29700 0.66200 0.47000
H16 H 0.43800 1.08200 0.59800
H17 H 0.46900 0.96000 0.59200
H18 H 0.44200 1.01700 0.53400
H19 H 0.28000 0.39000 0.70900
H20 H 0.30100 0.32900 0.76900
H21 H 0.36900 0.29000 0.73100
H22 H 0.33500 0.28300 0.67100
H23 H 0.46000 0.45200 0.65600
H24 H 0.45100 0.32400 0.68600
H25 H 0.44900 0.40400 0.77400
H26 H 0.49200 0.48300 0.74200
H27 H 0.39000 0.63900 0.83800
H28 H 0.41600 0.51200 0.84900
H29 H 0.35300 0.41800 0.82600
H30 H 0.32700 0.53700 0.84900
H31 H 0.24900 0.52400 0.80600
H32 H 0.24800 0.58100 0.74000
H33 H 0.27600 0.64900 0.79300
H34 H 0.39100 0.31200 0.59400
H35 H 0.39600 0.45100 0.57900
H36 H 0.34100 0.39600 0.59500
H37 H 0.48400 0.66300 0.79800
H38 H 0.44000 0.74300 0.77000
H39 H 0.48000 0.67800 0.72700
H40 H 0.47200 0.65900 0.54700
H41 H 0.43200 0.59800 0.50200
H42 H 0.49200 0.70200 0.44700
H43 H 0.43700 0.76100 0.43700
H44 H 0.47700 0.82200 0.48100
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C1 1.409 1_555 1_555
N2 C2 1.496 1_555 1_555
N3 C4 1.508 1_555 1_555
N4 C9 1.499 1_555 1_555
N5 C10 1.402 1_555 1_555
N6 C12 1.448 1_555 1_555
N7 C18 1.462 1_555 1_555
C1 C2 1.518 1_555 1_555
C2 H3 0.943 1_555 1_555
C3 N2 1.455 1_555 1_555
C4 C3 1.460 1_555 1_555
C5 N3 1.442 1_555 1_555
C6 N1 1.480 1_555 1_555
C7 N2 1.444 1_555 1_555
C8 N3 1.476 1_555 1_555
C9 C10 1.363 1_555 1_555
C10 H21 0.947 1_555 1_555
C11 N5 1.484 1_555 1_555
C12 C11 1.401 1_555 1_555
C13 N6 1.502 1_555 1_555
C14 N4 1.391 1_555 1_555
C15 N4 1.458 1_555 1_555
C16 N5 1.456 1_555 1_555
C17 N6 1.392 1_555 1_555
C18 H42 0.956 1_555 1_555
Li1 N1 1.893 1_555 1_555
Li2 N1 1.975 1_555 1_555
H1 C1 0.956 1_555 1_555
H2 C1 0.956 1_555 1_555
H4 C2 0.958 1_555 1_555
H5 C3 0.955 1_555 1_555
H6 C3 0.938 1_555 1_555
H7 C4 0.962 1_555 1_555
H8 C4 0.949 1_555 1_555
H9 C5 0.957 1_555 1_555
H10 C5 0.946 1_555 1_555
H11 C6 0.954 1_555 1_555
H12 C6 0.960 1_555 1_555
H13 C7 0.942 1_555 1_555
H14 C7 0.939 1_555 1_555
H15 C7 0.950 1_555 1_555
H16 C8 0.950 1_555 1_555
H17 C8 0.952 1_555 1_555
H18 C8 0.948 1_555 1_555
H19 C9 0.940 1_555 1_555
H20 C9 0.953 1_555 1_555
H22 C10 0.951 1_555 1_555
H23 C11 0.954 1_555 1_555
H24 C11 0.951 1_555 1_555
H25 C12 0.948 1_555 1_555
H26 C12 0.953 1_555 1_555
H27 C13 0.946 1_555 1_555
H28 C13 0.958 1_555 1_555
H29 C14 0.940 1_555 1_555
H30 C14 0.936 1_555 1_555
H31 C15 0.953 1_555 1_555
H32 C15 0.941 1_555 1_555
H33 C15 0.944 1_555 1_555
H34 C16 0.955 1_555 1_555
H35 C16 0.950 1_555 1_555
H36 C16 0.954 1_555 1_555
H37 C17 0.941 1_555 1_555
H38 C17 0.950 1_555 1_555
H39 C17 0.945 1_555 1_555
H40 N7 0.947 1_555 1_555
H41 N7 0.943 1_555 1_555
H43 C18 0.942 1_555 1_555
H44 C18 0.947 1_555 1_555
N2 Li2 2.072 1_555 1_555
N3 Li2 2.064 1_555 1_555
N4 Li1 2.106 1_555 1_555
N5 Li1 2.053 1_555 1_555
N6 Li1 2.147 1_555 1_555
N7 Li2 2.089 1_555 1_555
C5 C6 1.513 1_555 1_555
C13 C14 1.349 1_555 1_555
#END

data_CSD_CIF_TAFLAN
_audit_creation_date 1991-05-01
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TAFLAN
_chemical_formula_sum 'C18 H36 K1 N2 Na1 O6'
_chemical_formula_moiety
;
C18 H36 K1 N2 O6 1+,Na1 1-
;
_journal_coeditor_code "IUCr CR0152"
_journal_coden_Cambridge 591
_journal_volume 46
_journal_year 1990
_journal_page_first 1833
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"D.L.Ward"
"R.H.Huang"
"J.L.Dye"
_chemical_name_systematic
;
Cryptand(2.2.2)-potassium natride
;
_cell_volume   5500.786
_exptl_crystal_colour 'dark grey'
_exptl_crystal_density_diffrn 1.06
_diffrn_ambient_temperature 206
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.021
_refine_ls_wR_factor_gt 0.021
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2+z
3 1/2+x,y,1/2+z
4 1/2+x,1/2+y,z
5 1/4-x,1/4+y,1/4+z
6 1/4-x,3/4+y,3/4+z
7 3/4-x,1/4+y,3/4+z
8 3/4-x,3/4+y,1/4+z
9 1/4+x,1/4-y,1/4+z
10 1/4+x,3/4-y,3/4+z
11 3/4+x,1/4-y,3/4+z
12 3/4+x,3/4-y,1/4+z
13 1/2-x,-y,1/2+z
14 1/2-x,1/2-y,z
15 -x,-y,z
16 -x,1/2-y,1/2+z
_cell_length_a 15.769(7)
_cell_length_b 25.245(7)
_cell_length_c 13.818(13)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 1.90
N 0.68
Na 0.97
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.00000 0.00000 0.00000
Na1 Na 0.00000 0.00000 0.4151(1)
O1 O -0.0007(1) 0.09556(6) 0.0989(1)
O2 O -0.1552(1) 0.04284(6) 0.0677(1)
O3 O 0.06218(9) 0.04014(6) -0.1801(1)
N1 N 0.1544(1) 0.06749(7) -0.0041(2)
C1 C 0.1485(2) 0.10556(9) 0.0771(2)
C2 C 0.0643(2) 0.13368(9) 0.0834(2)
C3 C -0.0800(2) 0.1207(1) 0.1173(2)
C4 C -0.1438(2) 0.0792(1) 0.1457(2)
C5 C -0.2226(2) 0.0064(1) 0.0884(2)
C6 C 0.2300(1) 0.03334(9) 0.0088(2)
C7 C 0.1605(1) 0.09597(9) -0.0963(2)
C8 C 0.1457(1) 0.06197(9) -0.1840(2)
C9 C 0.0458(1) 0.00877(9) -0.2633(2)
H1 H 0.196(12) 0.133(1) 0.074(2)
H2 H 0.157(1) 0.0848(9) 0.134(2)
H3 H 0.066(2) 0.1558(9) 0.144(2)
H4 H 0.051(1) 0.1562(8) 0.023(2)
H5 H -0.101(1) 0.1427(8) 0.057(2)
H6 H -0.073(1) 0.1455(8) 0.168(2)
H7 H -0.126(1) 0.0602(9) 0.205(2)
H8 H -0.197(2) 0.095(1) 0.155(2)
H9 H -0.277(1) 0.0258(9) 0.095(2)
H10 H -0.211(1) -0.0102(8) 0.151(2)
H11 H 0.236(1) 0.0137(8) -0.053(2)
H12 H 0.283(1) 0.0561(9) 0.021(2)
H13 H 0.215(1) 0.1138(9) -0.107(2)
H14 H 0.117(1) 0.1218(8) -0.093(2)
H15 H 0.151(1) 0.0837(8) -0.241(2)
H16 H 0.189(1) 0.0341(9) -0.190(2)
H17 H 0.085(1) -0.0222(8) -0.263(2)
H18 H 0.053(1) 0.0303(8) -0.327(2)
O1N O 0.0007(1) -0.09556(6) 0.0989(1)
O2N O 0.1552(1) -0.04284(6) 0.0677(1)
O3N O -0.06218(9) -0.04014(6) -0.1801(1)
N1N N -0.1544(1) -0.06749(7) -0.0041(2)
C6N C -0.2300(1) -0.03334(9) 0.0088(2)
C5N C 0.2226(2) -0.0064(1) 0.0884(2)
C9N C -0.0458(1) -0.00877(9) -0.2633(2)
C2N C -0.0643(2) -0.13368(9) 0.0834(2)
C3N C 0.0800(2) -0.1207(1) 0.1173(2)
C4N C 0.1438(2) -0.0792(1) 0.1457(2)
C8N C -0.1457(1) -0.06197(9) -0.1840(2)
C1N C -0.1485(2) -0.10556(9) 0.0771(2)
C7N C -0.1605(1) -0.09597(9) -0.0963(2)
H11N H -0.236(1) -0.0137(8) -0.053(2)
H12N H -0.283(1) -0.0561(9) 0.021(2)
H9N H 0.277(1) -0.0258(9) 0.095(2)
H10N H 0.211(1) 0.0102(8) 0.151(2)
H17N H -0.085(1) 0.0222(8) -0.263(2)
H18N H -0.053(1) -0.0303(8) -0.327(2)
H3N H -0.066(2) -0.1558(9) 0.144(2)
H4N H -0.051(1) -0.1562(8) 0.023(2)
H5N H 0.101(1) -0.1427(8) 0.057(2)
H6N H 0.073(1) -0.1455(8) 0.168(2)
H7N H 0.126(1) -0.0602(9) 0.205(2)
H8N H 0.197(2) -0.095(1) 0.155(2)
H15N H -0.151(1) -0.0837(8) -0.241(2)
H16N H -0.189(1) -0.0341(9) -0.190(2)
H1N H -0.196(12) -0.133(1) 0.074(2)
H2N H -0.157(1) -0.0848(9) 0.134(2)
H13N H -0.215(1) -0.1138(9) -0.107(2)
H14N H -0.117(1) -0.1218(8) -0.093(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 O1 2.773 1_555 1_555
O1 C2 1.422 1_555 1_555
O2 K1 2.834 1_555 1_555
O3 K1 2.860 1_555 1_555
N1 K1 2.972 1_555 1_555
C1 N1 1.480 1_555 1_555
C2 C1 1.508 1_555 1_555
C3 O1 1.425 1_555 1_555
C4 O2 1.427 1_555 1_555
C5 O2 1.434 1_555 1_555
C6 N1 1.482 1_555 1_555
C7 N1 1.466 1_555 1_555
C8 O3 1.429 1_555 1_555
C9 O3 1.420 1_555 1_555
H1 C1 1.021 1_555 1_555
H2 C1 0.954 1_555 1_555
H3 C2 1.007 1_555 1_555
H4 C2 1.031 1_555 1_555
H5 C3 1.055 1_555 1_555
H6 C3 0.946 1_555 1_555
H7 C4 0.990 1_555 1_555
H8 C4 0.938 1_555 1_555
H9 C5 0.992 1_555 1_555
H10 C5 0.978 1_555 1_555
H11 C6 0.992 1_555 1_555
H12 C6 1.028 1_555 1_555
H13 C7 0.981 1_555 1_555
H14 C7 0.948 1_555 1_555
H15 C8 0.963 1_555 1_555
H16 C8 0.984 1_555 1_555
H17 C9 0.997 1_555 1_555
H18 C9 1.041 1_555 1_555
O1N K1 2.773 1_555 1_555
O2N K1 2.834 1_555 1_555
O3N K1 2.860 1_555 1_555
N1N K1 2.972 1_555 1_555
C6N C5 1.493 1_555 1_555
C5N C6 1.493 1_555 1_555
C9N C9 1.511 1_555 1_555
C2N O1N 1.422 1_555 1_555
C3N O1N 1.425 1_555 1_555
C4N O2N 1.427 1_555 1_555
C8N O3N 1.429 1_555 1_555
C1N N1N 1.480 1_555 1_555
C7N N1N 1.466 1_555 1_555
H11N C6N 0.992 1_555 1_555
H12N C6N 1.028 1_555 1_555
H9N C5N 0.992 1_555 1_555
H10N C5N 0.978 1_555 1_555
H17N C9N 0.997 1_555 1_555
H18N C9N 1.041 1_555 1_555
H3N C2N 1.007 1_555 1_555
H4N C2N 1.031 1_555 1_555
H5N C3N 1.055 1_555 1_555
H6N C3N 0.946 1_555 1_555
H7N C4N 0.990 1_555 1_555
H8N C4N 0.938 1_555 1_555
H15N C8N 0.963 1_555 1_555
H16N C8N 0.984 1_555 1_555
H1N C1N 1.021 1_555 1_555
H2N C1N 0.954 1_555 1_555
H13N C7N 0.981 1_555 1_555
H14N C7N 0.948 1_555 1_555
C3 C4 1.505 1_555 1_555
C7 C8 1.503 1_555 1_555
O2N C5N 1.434 1_555 1_555
O3N C9N 1.420 1_555 1_555
N1N C6N 1.482 1_555 1_555
C2N C1N 1.508 1_555 1_555
C3N C4N 1.505 1_555 1_555
C8N C7N 1.503 1_555 1_555
#END

data_CSD_CIF_TEQLAC
_audit_creation_date 1997-02-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TEQLAC
_chemical_formula_sum 'C28 H78 B8 Li2 N4 Si4'
_chemical_formula_moiety
;
C16 H46 B8 Li1 Si4 1-,C12 H32 Li1 N4 1+
;
_journal_coden_Cambridge 4
_journal_volume 118
_journal_year 1996
_journal_page_first 5150
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"N.S.Hosmane"
"Jimin Yang"
"Hongming Zhang"
"J.A.Maguire"
_chemical_name_systematic
;
bis(Tetramethylethylenediamine)-lithium 
commo-1,1'-lithia-bis(2,3-bis(trimethylsilyl)-2,3-dicarbahexaborane(5))
;
_chemical_melting_point 423.15
_cell_volume   9739.575
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 0.932
_exptl_special_details
;
Melting point range 423.15-425.15K

;
_diffrn_ambient_temperature 220
_refine_special_details
;
Si3, Si4, C39, C42, H37-H42 were refined at occupancies 0.5279:0.4721.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0738
_refine_ls_wR_factor_gt 0.0738
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P c c n'
_symmetry_Int_Tables_number 56
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2-y,z
3 1/2+x,-y,1/2-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2+x,-1/2+y,-z
7 -1/2-x,y,-1/2+z
8 x,-1/2-y,-1/2+z
_cell_length_a 12.050(3)
_cell_length_b 20.894(4)
_cell_length_c 38.684(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.20
B 1.02
Li 1.31
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.00000 0.50000 0.00000
Li2 Li 0.25000 0.75000 -0.2436(8)
Li3 Li 0.25000 0.25000 -0.1265(7)
Li4 Li 0.25000 0.25000 0.1243(7)
Si1 Si 0.2046(3) 0.5548(2) 0.0617(1)
Si2 Si 0.2726(3) 0.5656(2) -0.0358(1)
Si3 Si 0.2260(7) 0.6171(3) -0.1824(2)
Si4? Si 0.2090(9) 0.5902(4) -0.2071(2)
Si5 Si 0.2178(6) 0.5722(3) -0.2796(2)
Si6? Si 0.2309(7) 0.6214(4) -0.3051(2)
C1 C 0.1635(8) 0.4993(5) 0.0253(3)
C2 C 0.1860(9) 0.5045(6) -0.0124(3)
B1 B 0.1565(10) 0.4420(8) -0.0316(4)
B2 B 0.1155(11) 0.3870(7) 0.0005(4)
B3 B 0.1200(11) 0.4304(7) 0.0357(4)
B4 B 0.2338(12) 0.4355(7) 0.0069(4)
C3 C 0.1614(10) 0.6624(6) -0.2258(4)
C4 C 0.1663(11) 0.6596(7) -0.2635(5)
B5 B 0.0890(15) 0.7088(11) -0.2803(4)
B6 B 0.0229(11) 0.7454(8) -0.2475(4)
B7 B 0.0808(12) 0.7129(7) -0.2126(4)
B8 B 0.0373(10) 0.6631(8) -0.2480(5)
C5 C 0.1947(11) 0.6411(5) 0.0505(3)
C6 C 0.1030(9) 0.5429(6) 0.0975(3)
C7 C 0.3466(9) 0.5363(6) 0.0783(3)
C8 C 0.3197(11) 0.5306(6) -0.0780(3)
C9 C 0.1885(11) 0.6373(5) -0.0460(3)
C10 C 0.4017(9) 0.5882(6) -0.0127(3)
C11 C 0.1302(13) 0.5713(9) -0.1649(4)
C12 C 0.3585(11) 0.5871(7) -0.1947(3)
C13 C 0.2569(19) 0.6754(11) -0.1490(5)
C14? C 0.1713(31) 0.5131(16) -0.2269(10)
C15 C 0.3658(11) 0.5803(7) -0.2895(3)
C16 C 0.1414(12) 0.5610(7) -0.3210(3)
C17 C 0.1812(20) 0.4986(12) -0.2535(7)
C18? C 0.2672(22) 0.6744(12) -0.3409(6)
N1 N 0.2347(12) 0.3336(5) -0.1554(4)
N2 N 0.3837(11) 0.2864(7) -0.0975(4)
C19 C 0.3162(23) 0.3707(10) -0.1386(7)
C20 C 0.3943(18) 0.3485(11) -0.1139(8)
C21 C 0.2694(16) 0.3305(7) -0.1894(4)
C22 C 0.1300(13) 0.3646(7) -0.1550(5)
C23 C 0.4861(11) 0.2522(8) -0.0985(4)
C24 C 0.3620(16) 0.2994(9) -0.0625(5)
N3 N 0.1071(9) 0.2229(6) 0.0971(3)
N4 N 0.2324(10) 0.1647(5) 0.1533(3)
C25 C 0.0774(15) 0.1645(8) 0.1141(6)
C26 C 0.1430(17) 0.1348(8) 0.1348(5)
C27 C 0.1257(11) 0.2099(7) 0.0619(4)
C28 C 0.0178(10) 0.2680(6) 0.0981(3)
C29 C 0.3283(12) 0.1227(6) 0.1526(4)
C30 C 0.2030(13) 0.1705(6) 0.1888(4)
H1 H 0.19690 0.41800 -0.06080
H2 H 0.11600 0.32450 -0.00770
H3 H 0.13130 0.41880 0.06920
H4 H 0.31760 0.40520 0.02230
H5 H 0.04740 0.42190 -0.02200
H6 H 0.08060 0.73170 -0.31490
H7 H -0.05450 0.78510 -0.24640
H8 H 0.06290 0.73800 -0.18070
H9 H -0.05720 0.63850 -0.24010
H10 H 0.09640 0.77430 -0.26850
H11 H 0.12140 0.65070 0.04230
H12 H 0.20970 0.66590 0.07090
H13 H 0.24790 0.65150 0.03300
H14 H 0.10300 0.49890 0.10450
H15 H 0.12330 0.56940 0.11670
H16 H 0.03030 0.55460 0.08960
H17 H 0.35020 0.49150 0.08360
H18 H 0.40040 0.54630 0.06080
H19 H 0.36210 0.56070 0.09880
H20 H 0.25620 0.51810 -0.09140
H21 H 0.36210 0.56160 -0.09070
H22 H 0.36490 0.49380 -0.07340
H23 H 0.12270 0.62400 -0.05800
H24 H 0.16810 0.65890 -0.02510
H25 H 0.23060 0.66580 -0.06040
H26 H 0.38290 0.60710 0.00920
H27 H 0.44590 0.55060 -0.00890
H28 H 0.44310 0.61840 -0.02620
H29 H 0.15030 0.54720 -0.14320
H30 H 0.05870 0.59300 -0.15780
H31 H 0.10200 0.53570 -0.18030
H32? H 0.12970 0.60060 -0.14650
H33? H 0.04570 0.56240 -0.16960
H34? H 0.15100 0.52810 -0.15460
H35 H 0.39900 0.56250 -0.17560
H36 H 0.35480 0.55450 -0.21350
H37 H 0.41100 0.61890 -0.20220
H38? H 0.40910 0.59550 -0.21440
H39? H 0.38200 0.61200 -0.17580
H40? H 0.37990 0.54060 -0.18830
H41 H 0.28460 0.65460 -0.12810
H42 H 0.31260 0.70370 -0.15750
H43 H 0.19160 0.69950 -0.14270
H44? H 0.20490 0.51260 -0.24670
H45? H 0.19840 0.47710 -0.21100
H46? H 0.09310 0.51140 -0.22600
H47 H 0.40010 0.53950 -0.29750
H48 H 0.38230 0.61130 -0.30770
H49 H 0.41070 0.59330 -0.26940
H50? H 0.40740 0.56000 -0.30920
H51? H 0.42020 0.61200 -0.28030
H52? H 0.35560 0.54840 -0.27260
H53 H 0.15480 0.51860 -0.33170
H54 H 0.05800 0.56110 -0.31720
H55 H 0.15490 0.59260 -0.33820
H56? H 0.06840 0.57930 -0.32950
H57? H 0.17030 0.53800 -0.34120
H58? H 0.12040 0.52920 -0.30410
H59 H 0.21200 0.46260 -0.26430
H60 H 0.21580 0.50430 -0.23060
H61 H 0.10330 0.49460 -0.25030
H62? H 0.20110 0.69530 -0.34890
H63? H 0.31930 0.70680 -0.33310
H64? H 0.30040 0.65110 -0.35960
H65 H 0.27220 0.39850 -0.12440
H66 H 0.35270 0.39720 -0.15540
H67 H 0.45980 0.34460 -0.12790
H68 H 0.41070 0.37940 -0.09630
H69 H 0.26010 0.37070 -0.20110
H70 H 0.34620 0.31830 -0.19000
H71 H 0.22560 0.29830 -0.20070
H72 H 0.13030 0.40270 -0.16890
H73 H 0.07790 0.33450 -0.16440
H74 H 0.10890 0.37520 -0.13180
H75 H 0.54150 0.27270 -0.08460
H76 H 0.47420 0.20940 -0.09040
H77 H 0.51080 0.25090 -0.12210
H78 H 0.42400 0.31640 -0.04990
H79 H 0.30090 0.32880 -0.06120
H80 H 0.34050 0.25910 -0.05270
H81 H 0.05490 0.13590 0.09600
H82 H 0.01200 0.17390 0.12740
H83 H 0.09730 0.11370 0.15160
H84 H 0.17690 0.10190 0.12100
H85 H 0.05830 0.19810 0.05040
H86 H 0.15630 0.24740 0.05120
H87 H 0.17810 0.17540 0.06040
H88 H -0.04330 0.25190 0.08470
H89 H -0.00520 0.27370 0.12160
H90 H 0.04140 0.30840 0.08870
H91 H 0.31470 0.08490 0.16600
H92 H 0.34390 0.11100 0.12910
H93 H 0.39070 0.14530 0.16210
H94 H 0.19660 0.12940 0.19980
H95 H 0.25830 0.19540 0.20050
H96 H 0.13290 0.19220 0.18990
C1D C -0.1635(8) 0.5007(5) -0.0253(3)
Si1D Si -0.2046(3) 0.4452(2) -0.0617(1)
C5D C -0.1947(11) 0.3589(5) -0.0505(3)
H11D H -0.12140 0.34930 -0.04230
H12D H -0.20970 0.33410 -0.07090
H13D H -0.24790 0.34850 -0.03300
C6D C -0.1030(9) 0.4571(6) -0.0975(3)
H14D H -0.10300 0.50110 -0.10450
H15D H -0.12330 0.43060 -0.11670
H16D H -0.03030 0.44540 -0.08960
C7D C -0.3466(9) 0.4637(6) -0.0783(3)
H17D H -0.35020 0.50850 -0.08360
H18D H -0.40040 0.45370 -0.06080
H19D H -0.36210 0.43930 -0.09880
C2D C -0.1860(9) 0.4955(6) 0.0124(3)
B1D B -0.1565(10) 0.5580(8) 0.0316(4)
Si2D Si -0.2726(3) 0.4344(2) 0.0358(1)
C8D C -0.3197(11) 0.4694(6) 0.0780(3)
H20D H -0.25620 0.48190 0.09140
H21D H -0.36210 0.43840 0.09070
H22D H -0.36490 0.50620 0.07340
C9D C -0.1885(11) 0.3627(5) 0.0460(3)
H23D H -0.12270 0.37600 0.05800
H24D H -0.16810 0.34110 0.02510
H25D H -0.23060 0.33420 0.06040
C10D C -0.4017(9) 0.4118(6) 0.0127(3)
H26D H -0.38290 0.39290 -0.00920
H27D H -0.44590 0.44940 0.00890
H28D H -0.44310 0.38160 0.02620
B4D B -0.2338(12) 0.5645(7) -0.0069(4)
B3D B -0.1200(11) 0.5696(7) -0.0357(4)
B2D B -0.1155(11) 0.6130(7) -0.0005(4)
H4D H -0.31760 0.59480 -0.02230
H3D H -0.13130 0.58120 -0.06920
H2D H -0.11600 0.67550 0.00770
H5D H -0.04740 0.57810 0.02200
H1D H -0.19690 0.58200 0.06080
C3A C 0.3386(10) 0.8376(6) -0.2258(4)
Si3A Si 0.2740(7) 0.8829(3) -0.1824(2)
C11A C 0.3698(13) 0.9287(9) -0.1649(4)
H29A H 0.34970 0.95280 -0.14320
H30A H 0.44130 0.90700 -0.15780
H31A H 0.39800 0.96430 -0.18030
C12A C 0.1415(11) 0.9129(7) -0.1947(3)
H35A H 0.10100 0.93750 -0.17560
H36A H 0.14520 0.94550 -0.21350
H37A H 0.08900 0.88110 -0.20220
C13A C 0.2431(19) 0.8246(11) -0.1490(5)
H41A H 0.21540 0.84540 -0.12810
H42A H 0.18740 0.79630 -0.15750
H43A H 0.30840 0.80050 -0.14270
C4A C 0.3337(11) 0.8404(7) -0.2635(5)
B5A B 0.4110(15) 0.7912(11) -0.2803(4)
Si5A Si 0.2822(6) 0.9278(3) -0.2796(2)
C15A C 0.1342(11) 0.9197(7) -0.2895(3)
H47A H 0.09990 0.96050 -0.29750
H48A H 0.11770 0.88870 -0.30770
H49A H 0.08930 0.90670 -0.26940
C16A C 0.3586(12) 0.9390(7) -0.3210(3)
H53A H 0.34520 0.98140 -0.33170
H54A H 0.44200 0.93890 -0.31720
H55A H 0.34510 0.90740 -0.33820
C17A C 0.3188(20) 1.0014(12) -0.2535(7)
H59A H 0.28800 1.03740 -0.26430
H60A H 0.28420 0.99570 -0.23060
H61A H 0.39670 1.00540 -0.25030
B8A B 0.4627(10) 0.8369(8) -0.2480(5)
B7A B 0.4192(12) 0.7871(7) -0.2126(4)
B6A B 0.4771(11) 0.7546(8) -0.2475(4)
H9A H 0.55720 0.86150 -0.24010
H8A H 0.43710 0.76200 -0.18070
H7A H 0.55450 0.71490 -0.24640
H10A H 0.40360 0.72570 -0.26850
H6A H 0.41940 0.76830 -0.31490
N1A N 0.2653(12) 0.1664(5) -0.1554(4)
C19A C 0.1838(23) 0.1293(10) -0.1386(7)
C20A C 0.1057(18) 0.1515(11) -0.1139(8)
N2A N 0.1163(11) 0.2136(7) -0.0975(4)
C23A C 0.0139(11) 0.2478(8) -0.0985(4)
H75A H -0.04150 0.22730 -0.08460
H76A H 0.02580 0.29060 -0.09040
H77A H -0.01080 0.24910 -0.12210
C24A C 0.1380(16) 0.2006(9) -0.0625(5)
H78A H 0.07600 0.18360 -0.04990
H79A H 0.19910 0.17120 -0.06120
H80A H 0.15950 0.24090 -0.05270
H67A H 0.04020 0.15540 -0.12790
H68A H 0.08930 0.12060 -0.09630
H65A H 0.22780 0.10150 -0.12440
H66A H 0.14730 0.10280 -0.15540
C21A C 0.2306(16) 0.1695(7) -0.1894(4)
H69A H 0.23990 0.12930 -0.20110
H70A H 0.15380 0.18170 -0.19000
H71A H 0.27440 0.20170 -0.20070
C22A C 0.3700(13) 0.1354(7) -0.1550(5)
H72A H 0.36970 0.09730 -0.16890
H73A H 0.42210 0.16550 -0.16440
H74A H 0.39110 0.12480 -0.13180
N3A N 0.3929(9) 0.2771(6) 0.0971(3)
C25A C 0.4226(15) 0.3355(8) 0.1141(6)
C26A C 0.3570(17) 0.3652(8) 0.1348(5)
N4A N 0.2676(10) 0.3353(5) 0.1533(3)
C29A C 0.1717(12) 0.3773(6) 0.1526(4)
H91A H 0.18530 0.41510 0.16600
H92A H 0.15610 0.38900 0.12910
H93A H 0.10930 0.35470 0.16210
C30A C 0.2970(13) 0.3295(6) 0.1888(4)
H94A H 0.30340 0.37060 0.19980
H95A H 0.24170 0.30460 0.20050
H96A H 0.36710 0.30780 0.18990
H83A H 0.40270 0.38630 0.15160
H84A H 0.32310 0.39810 0.12100
H81A H 0.44510 0.36410 0.09600
H82A H 0.48800 0.32610 0.12740
C27A C 0.3743(11) 0.2901(7) 0.0619(4)
H85A H 0.44170 0.30190 0.05040
H86A H 0.34370 0.25260 0.05120
H87A H 0.32190 0.32460 0.06040
C28A C 0.4822(10) 0.2320(6) 0.0981(3)
H88A H 0.54330 0.24810 0.08470
H89A H 0.50520 0.22630 0.12160
H90A H 0.45860 0.19160 0.08870
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 C1 2.200 1_555 1_555
Li2 C3 2.228 1_555 1_555
Li3 N1 2.082 1_555 1_555
Li4 N3 2.096 1_555 1_555
Si1 C1 1.890 1_555 1_555
Si2 C2 1.881 1_555 1_555
Si3 C3 2.079 1_555 1_555
Si5 C4 2.027 1_555 1_555
C1 C2 1.487 1_555 1_555
C2 Li1 2.294 1_555 1_555
B1 Li1 2.553 1_555 1_555
B2 Li1 2.741 1_555 1_555
B3 Li1 2.472 1_555 1_555
B4 C1 1.732 1_555 1_555
C3 C4 1.461 1_555 1_555
C4 Li2 2.275 1_555 1_555
B5 Li2 2.554 1_555 1_555
B6 Li2 2.742 1_555 1_555
B7 Li2 2.489 1_555 1_555
B8 C3 1.725 1_555 1_555
C5 Si1 1.858 1_555 1_555
C6 Si1 1.865 1_555 1_555
C7 Si1 1.868 1_555 1_555
C8 Si2 1.877 1_555 1_555
C9 Si2 1.851 1_555 1_555
C10 Si2 1.855 1_555 1_555
C11 Si3 1.645 1_555 1_555
C12 Si3 1.780 1_555 1_555
C13 Si3 1.814 1_555 1_555
C15 Si5 1.832 1_555 1_555
C16 Si5 1.862 1_555 1_555
C17 Si5 1.892 1_555 1_555
N1 C19 1.410 1_555 1_555
N2 Li3 2.105 1_555 1_555
C19 C20 1.419 1_555 1_555
C20 N2 1.450 1_555 1_555
C21 N1 1.382 1_555 1_555
C22 N1 1.418 1_555 1_555
C23 N2 1.426 1_555 1_555
C24 N2 1.405 1_555 1_555
N3 C25 1.432 1_555 1_555
N4 Li4 2.117 1_555 1_555
C25 C26 1.285 1_555 1_555
C26 N4 1.436 1_555 1_555
C27 N3 1.406 1_555 1_555
C28 N3 1.431 1_555 1_555
C29 N4 1.451 1_555 1_555
C30 N4 1.423 1_555 1_555
H1 B1 1.328 1_555 1_555
H2 B2 1.344 1_555 1_555
H3 B3 1.325 1_555 1_555
H4 B4 1.332 1_555 1_555
H5 B1 1.429 1_555 1_555
H6 B5 1.425 1_555 1_555
H7 B6 1.249 1_555 1_555
H8 B7 1.358 1_555 1_555
H9 B8 1.286 1_555 1_555
H10 B5 1.445 1_555 1_555
H11 C5 0.960 1_555 1_555
H12 C5 0.961 1_555 1_555
H13 C5 0.957 1_555 1_555
H14 C6 0.958 1_555 1_555
H15 C6 0.958 1_555 1_555
H16 C6 0.959 1_555 1_555
H17 C7 0.959 1_555 1_555
H18 C7 0.960 1_555 1_555
H19 C7 0.961 1_555 1_555
H20 C8 0.960 1_555 1_555
H21 C8 0.960 1_555 1_555
H22 C8 0.959 1_555 1_555
H23 C9 0.960 1_555 1_555
H24 C9 0.958 1_555 1_555
H25 C9 0.960 1_555 1_555
H26 C10 0.962 1_555 1_555
H27 C10 0.960 1_555 1_555
H28 C10 0.959 1_555 1_555
H29 C11 1.008 1_555 1_555
H30 C11 1.012 1_555 1_555
H31 C11 1.012 1_555 1_555
H35 C12 1.024 1_555 1_555
H36 C12 0.997 1_555 1_555
H37 C12 0.962 1_555 1_555
H41 C13 0.977 1_555 1_555
H42 C13 0.953 1_555 1_555
H43 C13 0.965 1_555 1_555
H47 C15 0.997 1_555 1_555
H48 C15 0.977 1_555 1_555
H49 C15 0.985 1_555 1_555
H53 C16 0.991 1_555 1_555
H54 C16 1.016 1_555 1_555
H55 C16 0.951 1_555 1_555
H59 C17 0.937 1_555 1_555
H60 C17 0.986 1_555 1_555
H61 C17 0.951 1_555 1_555
H65 C19 0.959 1_555 1_555
H66 C19 0.960 1_555 1_555
H67 C20 0.961 1_555 1_555
H68 C20 0.959 1_555 1_555
H69 C21 0.961 1_555 1_555
H70 C21 0.960 1_555 1_555
H71 C21 0.960 1_555 1_555
H72 C22 0.961 1_555 1_555
H73 C22 0.960 1_555 1_555
H74 C22 0.959 1_555 1_555
H75 C23 0.958 1_555 1_555
H76 C23 0.958 1_555 1_555
H77 C23 0.961 1_555 1_555
H78 C24 0.960 1_555 1_555
H79 C24 0.960 1_555 1_555
H80 C24 0.959 1_555 1_555
H81 C25 0.960 1_555 1_555
H82 C25 0.961 1_555 1_555
H83 C26 0.959 1_555 1_555
H84 C26 0.961 1_555 1_555
H85 C27 0.958 1_555 1_555
H86 C27 0.960 1_555 1_555
H87 C27 0.960 1_555 1_555
H88 C28 0.961 1_555 1_555
H89 C28 0.958 1_555 1_555
H90 C28 0.962 1_555 1_555
H91 C29 0.959 1_555 1_555
H92 C29 0.960 1_555 1_555
H93 C29 0.961 1_555 1_555
H94 C30 0.961 1_555 1_555
H95 C30 0.959 1_555 1_555
H96 C30 0.960 1_555 1_555
C1D Li1 2.200 1_555 1_555
Si1D C1D 1.890 1_555 1_555
C5D Si1D 1.858 1_555 1_555
H11D C5D 0.960 1_555 1_555
H12D C5D 0.961 1_555 1_555
H13D C5D 0.957 1_555 1_555
C6D Si1D 1.865 1_555 1_555
H14D C6D 0.958 1_555 1_555
H15D C6D 0.958 1_555 1_555
H16D C6D 0.959 1_555 1_555
C7D Si1D 1.868 1_555 1_555
H17D C7D 0.959 1_555 1_555
H18D C7D 0.960 1_555 1_555
H19D C7D 0.961 1_555 1_555
C2D Li1 2.294 1_555 1_555
B1D Li1 2.553 1_555 1_555
Si2D C2D 1.881 1_555 1_555
C8D Si2D 1.877 1_555 1_555
H20D C8D 0.960 1_555 1_555
H21D C8D 0.960 1_555 1_555
H22D C8D 0.959 1_555 1_555
C9D Si2D 1.851 1_555 1_555
H23D C9D 0.960 1_555 1_555
H24D C9D 0.958 1_555 1_555
H25D C9D 0.960 1_555 1_555
C10D Si2D 1.855 1_555 1_555
H26D C10D 0.962 1_555 1_555
H27D C10D 0.960 1_555 1_555
H28D C10D 0.959 1_555 1_555
B4D C1D 1.732 1_555 1_555
B3D Li1 2.472 1_555 1_555
B2D Li1 2.741 1_555 1_555
H4D B4D 1.332 1_555 1_555
H3D B3D 1.325 1_555 1_555
H2D B2D 1.344 1_555 1_555
H5D B1D 1.429 1_555 1_555
H1D B1D 1.328 1_555 1_555
C3A Li2 2.228 1_555 1_555
Si3A C3A 2.079 1_555 1_555
C11A Si3A 1.645 1_555 1_555
H29A C11A 1.008 1_555 1_555
H30A C11A 1.012 1_555 1_555
H31A C11A 1.012 1_555 1_555
C12A Si3A 1.780 1_555 1_555
H35A C12A 1.024 1_555 1_555
H36A C12A 0.997 1_555 1_555
H37A C12A 0.962 1_555 1_555
C13A Si3A 1.814 1_555 1_555
H41A C13A 0.977 1_555 1_555
H42A C13A 0.953 1_555 1_555
H43A C13A 0.965 1_555 1_555
C4A Li2 2.275 1_555 1_555
B5A Li2 2.554 1_555 1_555
Si5A C4A 2.027 1_555 1_555
C15A Si5A 1.832 1_555 1_555
H47A C15A 0.997 1_555 1_555
H48A C15A 0.977 1_555 1_555
H49A C15A 0.985 1_555 1_555
C16A Si5A 1.862 1_555 1_555
H53A C16A 0.991 1_555 1_555
H54A C16A 1.016 1_555 1_555
H55A C16A 0.951 1_555 1_555
C17A Si5A 1.892 1_555 1_555
H59A C17A 0.937 1_555 1_555
H60A C17A 0.986 1_555 1_555
H61A C17A 0.951 1_555 1_555
B8A C3A 1.725 1_555 1_555
B7A Li2 2.489 1_555 1_555
B6A Li2 2.742 1_555 1_555
H9A B8A 1.286 1_555 1_555
H8A B7A 1.358 1_555 1_555
H7A B6A 1.249 1_555 1_555
H10A B5A 1.445 1_555 1_555
H6A B5A 1.425 1_555 1_555
N1A Li3 2.082 1_555 1_555
C19A N1A 1.410 1_555 1_555
C20A C19A 1.419 1_555 1_555
N2A Li3 2.105 1_555 1_555
C23A N2A 1.426 1_555 1_555
H75A C23A 0.958 1_555 1_555
H76A C23A 0.958 1_555 1_555
H77A C23A 0.961 1_555 1_555
C24A N2A 1.405 1_555 1_555
H78A C24A 0.960 1_555 1_555
H79A C24A 0.960 1_555 1_555
H80A C24A 0.959 1_555 1_555
H67A C20A 0.961 1_555 1_555
H68A C20A 0.959 1_555 1_555
H65A C19A 0.959 1_555 1_555
H66A C19A 0.960 1_555 1_555
C21A N1A 1.382 1_555 1_555
H69A C21A 0.961 1_555 1_555
H70A C21A 0.960 1_555 1_555
H71A C21A 0.960 1_555 1_555
C22A N1A 1.418 1_555 1_555
H72A C22A 0.961 1_555 1_555
H73A C22A 0.960 1_555 1_555
H74A C22A 0.959 1_555 1_555
N3A Li4 2.096 1_555 1_555
C25A N3A 1.432 1_555 1_555
C26A C25A 1.285 1_555 1_555
N4A Li4 2.117 1_555 1_555
C29A N4A 1.451 1_555 1_555
H91A C29A 0.959 1_555 1_555
H92A C29A 0.960 1_555 1_555
H93A C29A 0.961 1_555 1_555
C30A N4A 1.423 1_555 1_555
H94A C30A 0.961 1_555 1_555
H95A C30A 0.959 1_555 1_555
H96A C30A 0.960 1_555 1_555
H83A C26A 0.959 1_555 1_555
H84A C26A 0.961 1_555 1_555
H81A C25A 0.960 1_555 1_555
H82A C25A 0.961 1_555 1_555
C27A N3A 1.406 1_555 1_555
H85A C27A 0.958 1_555 1_555
H86A C27A 0.960 1_555 1_555
H87A C27A 0.960 1_555 1_555
C28A N3A 1.431 1_555 1_555
H88A C28A 0.961 1_555 1_555
H89A C28A 0.958 1_555 1_555
H90A C28A 0.962 1_555 1_555
C1 B3 1.584 1_555 1_555
C2 B4 1.723 1_555 1_555
C2 B1 1.544 1_555 1_555
B1 B2 1.763 1_555 1_555
B1 B4 1.762 1_555 1_555
B2 H5 1.401 1_555 1_555
B2 B4 1.766 1_555 1_555
B2 B3 1.637 1_555 1_555
B3 B4 1.770 1_555 1_555
C3 B7 1.522 1_555 1_555
C4 B8 1.668 1_555 1_555
C4 B5 1.532 1_555 1_555
B5 B6 1.682 1_555 1_555
B5 B8 1.691 1_555 1_555
B6 H10 1.345 1_555 1_555
B6 B8 1.728 1_555 1_555
B6 B7 1.665 1_555 1_555
B7 B8 1.798 1_555 1_555
C1D C2D 1.487 1_555 1_555
C1D B3D 1.584 1_555 1_555
C2D B4D 1.723 1_555 1_555
C2D B1D 1.544 1_555 1_555
B1D B2D 1.763 1_555 1_555
B1D B4D 1.762 1_555 1_555
B4D B2D 1.766 1_555 1_555
B4D B3D 1.770 1_555 1_555
B3D B2D 1.637 1_555 1_555
B2D H5D 1.401 1_555 1_555
C3A C4A 1.461 1_555 1_555
C3A B7A 1.522 1_555 1_555
C4A B8A 1.668 1_555 1_555
C4A B5A 1.532 1_555 1_555
B5A B6A 1.682 1_555 1_555
B5A B8A 1.691 1_555 1_555
B8A B6A 1.728 1_555 1_555
B8A B7A 1.798 1_555 1_555
B7A B6A 1.665 1_555 1_555
B6A H10A 1.345 1_555 1_555
C20A N2A 1.450 1_555 1_555
C26A N4A 1.436 1_555 1_555
#END

data_CSD_CIF_TIWCUZ
_audit_creation_date 2014-02-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TIWCUZ
_database_code_depnum_ccdc_archive 'CCDC 895864'
_chemical_formula_sum 'C10 H12 D4 Co1 K1 N8'
_chemical_formula_moiety
;
(C6 Co1 K1 N6 2-)n,2n(C2 H6 D2 N1 1+)
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 5230
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Wen Zhang"
"Heng-Yun Ye"
"R.Graf"
"H.W.Spiess"
"Ye-Feng Yao"
"Run-Qiang Zhu"
"Ren-Gen Xiong"
_chemical_name_systematic
;
catena-[bis(N,N-dideuterodiemthylammonium) 
hexakis(μ₂-cyano)-potassium-cobalt]
;
_cell_volume    796.208
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.462
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 280
_refine_special_details
;
C3 and C3' disordered over two sites with occupancies 0.59:0.41; N3 and N3' 
disordered over two sites with occupancies 0.297:0.203.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0487
_refine_ls_wR_factor_gt 0.0487
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4/m n c'
_symmetry_Int_Tables_number 128
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 1/2-x,1/2+y,1/2-z
6 1/2+x,1/2-y,1/2-z
7 1/2+y,1/2+x,1/2-z
8 1/2-y,1/2-x,1/2-z
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z
12 -y,x,-z
13 -1/2+x,-1/2-y,-1/2+z
14 -1/2-x,-1/2+y,-1/2+z
15 -1/2-y,-1/2-x,-1/2+z
16 -1/2+y,-1/2+x,-1/2+z
_cell_length_a 8.277(5)
_cell_length_b 8.277(5)
_cell_length_c 11.622(9)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
D 0.23
K 2.03
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.00000 1.00000 0.00000
K1 K 0.50000 0.50000 0.00000
C1 C 0.1897(5) 0.8710(5) 0.00000
C2 C 0.00000 1.00000 0.1626(5)
N1 N 0.3060(7) 0.7981(7) 0.00000
N2 N 0.00000 1.00000 0.2608(5)
C3? C 0.3995(8) 0.1005(8) 0.25000
H1? H 0.334(3) 0.167(3) 0.19890
H2? H 0.329(3) 0.039(3) 0.29760
H3? H 0.463(3) 0.172(3) 0.29760
N3? N 0.50000 0.00000 0.181(3)
D1? D 0.56190 0.06190 0.13530
N4? N 0.5650(13) 0.0650(13) 0.25000
C4? C 0.3995(8) 0.1005(8) 0.25000
H4? H 0.3867(8) 0.2180(8) 0.25000
H5? H 0.3495(8) 0.0585(8) 0.18250
H6? H 0.3495(8) 0.0585(8) 0.31750
D2? D 0.61050 0.10950 0.31240
C1A C -0.1897(5) 1.1290(5) 0.00000
N1A N -0.3060(7) 1.2019(7) 0.00000
C1B C 0.1290(5) 0.1897(5) 0.00000
N1B N 0.2019(7) 0.3060(7) 0.00000
C1C C -0.1290(5) 0.8103(5) 0.00000
N1C N -0.2019(7) 0.6940(7) 0.00000
C2H C 0.00000 1.00000 -0.1626(5)
N2H N 0.00000 1.00000 -0.2608(5)
Co1* Co 0.00000 0.00000 0.00000
K1* K -0.50000 0.50000 0.00000
K1** K -0.50000 1.50000 0.00000
K1D K 0.00000 1.00000 -0.50000
K1D* K 0.00000 1.00000 0.50000
C1B* C 0.1290(5) 1.1897(5) 0.00000
N1A* N 0.6940(7) 0.2019(7) 0.00000
N1C* N 0.7981(7) 0.6940(7) 0.00000
N2D N 0.50000 0.50000 0.2392(5)
N2L N 0.50000 0.50000 -0.2392(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 C1 1.899 1_555 1_555
K1 N1 2.944 1_555 1_555
C1 N1 1.136 1_555 1_555
C2 Co1 1.890 1_555 1_555
N2 C2 1.141 1_555 1_555
C1A Co1 1.899 1_555 1_555
N1A C1A 1.136 1_555 1_555
C1B N1B 1.136 1_555 1_555
N1B K1 2.944 1_555 1_555
C1C Co1 1.899 1_555 1_555
N1C C1C 1.136 1_555 1_555
C2H Co1 1.890 1_555 1_555
N2H C2H 1.141 1_555 1_555
Co1* C1B 1.899 1_555 1_555
K1* N1C 2.944 1_555 1_555
K1** N1A 2.944 1_555 1_555
K1D N2H 2.780 1_555 1_555
K1D* N2 2.780 1_555 1_555
C1B* Co1 1.899 1_555 1_555
N1A* K1 2.944 1_555 1_555
N1C* K1 2.944 1_555 1_555
N2D K1 2.780 1_555 1_555
N2L K1 2.780 1_555 1_555
#END

data_CSD_CIF_TIWCUZ01
_audit_creation_date 2014-02-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TIWCUZ01
_database_code_depnum_ccdc_archive 'CCDC 895862'
_chemical_formula_sum 'C10 H16 Co1 K1 N8'
_chemical_formula_moiety
;
(C6 Co1 K1 N6 2-)n,2n(C2 H8 N1 1+)
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 5230
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Wen Zhang"
"Heng-Yun Ye"
"R.Graf"
"H.W.Spiess"
"Ye-Feng Yao"
"Run-Qiang Zhu"
"Ren-Gen Xiong"
_chemical_name_systematic
;
catena-[bis(diemthylammonium) hexakis(μ₂-cyano)-potassium-cobalt]
;
_cell_volume    798.546
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.44
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 293
_refine_special_details
;
C3 and C3' disordered over two sites with occupancies 0.61:0.39; N3 and N3' 
disordered over two sites with occupancies 0.303:0.197.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0344
_refine_ls_wR_factor_gt 0.0344
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4/m n c'
_symmetry_Int_Tables_number 128
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 1/2-x,1/2+y,1/2-z
6 1/2+x,1/2-y,1/2-z
7 1/2+y,1/2+x,1/2-z
8 1/2-y,1/2-x,1/2-z
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z
12 -y,x,-z
13 -1/2+x,-1/2-y,-1/2+z
14 -1/2-x,-1/2+y,-1/2+z
15 -1/2-y,-1/2-x,-1/2+z
16 -1/2+y,-1/2+x,-1/2+z
_cell_length_a 8.2895(13)
_cell_length_b 8.2895(13)
_cell_length_c 11.621(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
K 2.03
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.00000 1.00000 0.00000
K1 K 0.50000 0.50000 0.00000
C1 C 0.1920(3) 0.8737(3) 0.00000
C2 C 0.00000 1.00000 0.1629(4)
N1 N 0.3088(4) 0.8009(4) 0.00000
N2 N 0.00000 1.00000 0.2608(3)
C3 C 0.3990(5) 0.1010(5) 0.25000
H1 H 0.38610 0.21800 0.25000
H2 H 0.34900 0.05850 0.18260
H3 H 0.34900 0.05850 0.31750
N3 N 0.5638(10) 0.0638(10) 0.25000
H4 H 0.60930 0.10950 0.31240
C4? C 0.3990(5) 0.1010(5) 0.25000
H5? H 0.33250 0.16730 0.19890
H6? H 0.32760 0.03850 0.29760
H7? H 0.46130 0.17220 0.29760
N4? N 0.50000 0.00000 0.1855(19)
H8? H 0.56190 0.06190 0.13970
C1A C -0.1920(3) 1.1263(3) 0.00000
N1A N -0.3088(4) 1.1991(4) 0.00000
C1B C 0.1263(3) 0.1920(3) 0.00000
N1B N 0.1991(4) 0.3088(4) 0.00000
C1C C -0.1263(3) 0.8080(3) 0.00000
N1C N -0.1991(4) 0.6912(4) 0.00000
C2H C 0.00000 1.00000 -0.1629(4)
N2H N 0.00000 1.00000 -0.2608(3)
Co1* Co 0.00000 0.00000 0.00000
K1* K -0.50000 0.50000 0.00000
K1** K -0.50000 1.50000 0.00000
K1D K 0.00000 1.00000 -0.50000
K1D* K 0.00000 1.00000 0.50000
C1B* C 0.1263(3) 1.1920(3) 0.00000
N1A* N 0.6912(4) 0.1991(4) 0.00000
N1C* N 0.8009(4) 0.6912(4) 0.00000
N2D N 0.50000 0.50000 0.2392(3)
N2L N 0.50000 0.50000 -0.2392(3)
C3A C 0.6010(5) -0.1010(5) 0.25000
H1A H 0.61390 -0.21800 0.25000
H2A H 0.65100 -0.05850 0.18260
H3A H 0.65100 -0.05850 0.31750
N3A N 0.4362(10) -0.0638(10) 0.25000
H4A H 0.39070 -0.10950 0.31240
H1F H 0.71800 -0.11390 0.25000
H2F H 0.55850 -0.15100 0.31740
H3F H 0.55850 -0.15100 0.18250
H4F H 0.60950 0.10930 0.18760
H1G H 0.28200 0.11390 0.25000
H2G H 0.44150 0.15100 0.31740
H3G H 0.44150 0.15100 0.18250
H4G H 0.39050 -0.10930 0.18760
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 C1 1.905 1_555 1_555
K1 N1 2.955 1_555 1_555
C1 N1 1.141 1_555 1_555
C2 Co1 1.893 1_555 1_555
N2 C2 1.138 1_555 1_555
C3 H1 0.976 1_555 1_555
H2 C3 0.954 1_555 1_555
H3 C3 0.955 1_555 1_555
N3 C3 1.400 1_555 1_555
H4 N3 0.901 1_555 1_555
C1A Co1 1.905 1_555 1_555
N1A C1A 1.141 1_555 1_555
C1B N1B 1.141 1_555 1_555
N1B K1 2.955 1_555 1_555
C1C Co1 1.905 1_555 1_555
N1C C1C 1.141 1_555 1_555
C2H Co1 1.893 1_555 1_555
N2H C2H 1.138 1_555 1_555
Co1* C1B 1.905 1_555 1_555
K1* N1C 2.955 1_555 1_555
K1** N1A 2.955 1_555 1_555
K1D N2H 2.780 1_555 1_555
K1D* N2 2.780 1_555 1_555
C1B* Co1 1.905 1_555 1_555
N1A* K1 2.955 1_555 1_555
N1C* K1 2.955 1_555 1_555
N2D K1 2.780 1_555 1_555
N2L K1 2.780 1_555 1_555
C3A N3 1.400 1_555 1_555
H1A C3A 0.976 1_555 1_555
H2A C3A 0.954 1_555 1_555
H3A C3A 0.955 1_555 1_555
N3A C3 1.400 1_555 1_555
H4A N3A 0.901 1_555 1_555
H1F C3A 0.976 1_555 1_555
H2F C3A 0.954 1_555 1_555
H3F C3A 0.955 1_555 1_555
H4F N3 0.901 1_555 1_555
H1G C3 0.976 1_555 1_555
H2G C3 0.954 1_555 1_555
H3G C3 0.955 1_555 1_555
H4G N3A 0.901 1_555 1_555
N3 N3A 1.496 1_555 1_555
C3A N3A 1.400 1_555 1_555
#END

data_CSD_CIF_TIWCUZ02
_audit_creation_date 2014-02-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TIWCUZ02
_database_code_depnum_ccdc_archive 'CCDC 895863'
_chemical_formula_sum 'C10 H16 Co1 K1 N8'
_chemical_formula_moiety
;
(C6 Co1 K1 N6 2-)n,2(C2 H8 N1 1+)
;
_journal_coden_Cambridge 4
_journal_volume 135
_journal_year 2013
_journal_page_first 5230
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Wen Zhang"
"Heng-Yun Ye"
"R.Graf"
"H.W.Spiess"
"Ye-Feng Yao"
"Run-Qiang Zhu"
"Ren-Gen Xiong"
_chemical_name_systematic
;
catena-[bis(N,N-dideuterodiemthylammonium) 
hexakis(μ₂-cyano)-potassium-cobalt]
;
_cell_volume    787.058
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.478
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 113
_refine_special_details
;
N3 disordered by symmetry over two sites with occupancy 0.50.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0926
_refine_ls_wR_factor_gt 0.0926
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'P 4/m n c'
_symmetry_Int_Tables_number 128
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 1/2+x,1/2-y,1/2-z
6 1/2+y,1/2+x,1/2-z
7 1/2-x,1/2+y,1/2-z
8 1/2-y,1/2-x,1/2-z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 -1/2-x,-1/2+y,-1/2+z
14 -1/2-y,-1/2-x,-1/2+z
15 -1/2+x,-1/2-y,-1/2+z
16 -1/2+y,-1/2+x,-1/2+z
_cell_length_a 8.2371(13)
_cell_length_b 8.2371(13)
_cell_length_c 11.600(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.26
D 0.23
K 2.03
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co 0.00000 0.00000 0.50000
K1 K 0.00000 0.00000 0.00000
N1 N 0.00000 0.00000 0.2386(13)
N2 N 0.1954(14) 0.3130(15) 0.50000
C1 C 0.00000 0.00000 0.3373(11)
C2 C 0.1273(11) 0.1958(11) 0.50000
C3 C -0.1039(12) 0.3961(12) 0.25000
H1? H -0.2198(12) 0.3841(12) 0.25000
H2? H -0.0598(12) 0.3448(12) 0.18230
H3? H -0.0598(12) 0.3448(12) 0.31770
N3? N -0.0620(14) 0.5620(14) 0.25000
D1? D -0.10780 0.60910 0.31250
N2A N -0.3130(14) 0.1954(15) 0.50000
C2A C -0.1958(11) 0.1273(11) 0.50000
N2B N -0.1954(14) -0.3130(15) 0.50000
C2B C -0.1273(11) -0.1958(11) 0.50000
N2C N 0.3130(14) -0.1954(15) 0.50000
C2C C 0.1958(11) -0.1273(11) 0.50000
N1H N 0.00000 0.00000 -0.2386(13)
C1H C 0.00000 0.00000 -0.3373(11)
Co1* Co 0.00000 0.00000 -0.50000
K1D K -0.50000 -0.50000 0.50000
K1D* K -0.50000 0.50000 0.50000
K1D** K 0.50000 -0.50000 0.50000
K1D*** K 0.50000 0.50000 0.50000
N2D N -0.3046(14) 0.1870(15) 0.00000
N2E N -0.1870(14) -0.3046(15) 0.00000
N2F N 0.3046(14) -0.1870(15) 0.00000
N2G N 0.1870(14) 0.3046(15) 0.00000
C1H* C 0.00000 0.00000 0.6627(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co1 C1 1.887 1_555 1_555
K1 N1 2.768 1_555 1_555
N1 C1 1.145 1_555 1_555
N2 C2 1.117 1_555 1_555
C2 Co1 1.924 1_555 1_555
N2A C2A 1.117 1_555 1_555
C2A Co1 1.924 1_555 1_555
N2B C2B 1.117 1_555 1_555
C2B Co1 1.924 1_555 1_555
N2C C2C 1.117 1_555 1_555
C2C Co1 1.924 1_555 1_555
N1H K1 2.768 1_555 1_555
C1H N1H 1.145 1_555 1_555
Co1* C1H 1.887 1_555 1_555
K1D N2B 2.944 1_555 1_555
K1D* N2A 2.944 1_555 1_555
K1D** N2C 2.944 1_555 1_555
K1D*** N2 2.944 1_555 1_555
N2D K1 2.944 1_555 1_555
N2E K1 2.944 1_555 1_555
N2F K1 2.944 1_555 1_555
N2G K1 2.944 1_555 1_555
C1H* Co1 1.887 1_555 1_555
#END

data_CSD_CIF_TOXHUJ
_audit_creation_date 1997-05-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TOXHUJ
_chemical_formula_sum 'C18 H54 Al2 N2 Na2 Si4'
_chemical_formula_moiety
;
C18 H54 Al2 N2 Na1 Si4 1-,Na1 1+
;
_journal_coden_Cambridge 579
_journal_volume 15
_journal_year 1996
_journal_page_first 4107
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"M.Niemeyer"
"P.P.Power"
_chemical_name_systematic
;
Sodium bis((μ₂-bis(trimethylsilyl)amido)-trimethyl-aluminium)-sodium
;
_chemical_melting_point 460.15
_cell_volume   1570.475
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.08
_exptl_special_details
;
Melts with decomposition.

;
_diffrn_ambient_temperature 130
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.059
_refine_ls_wR_factor_gt 0.059
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 8.812(2)
_cell_length_b 12.642(2)
_cell_length_c 15.436(3)
_cell_angle_alpha 74.894(13)
_cell_angle_beta 86.924(14)
_cell_angle_gamma 71.173(13)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Al 1.28
N 0.68
Na 1.44
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.1924(2) 0.2609(1) 0.9863(1)
Na2 Na 0.2315(2) 0.7530(1) 0.7752(1)
N1 N 0.2685(4) 0.5662(3) 0.7350(2)
Si1 Si 0.4731(1) 0.4911(1) 0.7541(1)
C1 C 0.5984(6) 0.5085(5) 0.6525(3)
C2 C 0.5588(6) 0.5440(5) 0.8362(4)
C3 C 0.5160(6) 0.3312(4) 0.7980(4)
Si2 Si 0.1869(1) 0.5939(1) 0.6272(1)
C4 C -0.0365(6) 0.6599(4) 0.6211(3)
C5 C 0.2307(6) 0.4595(4) 0.5875(3)
C6 C 0.2591(8) 0.7020(5) 0.5433(4)
N2 N 0.2222(3) 0.9559(3) 0.7580(2)
Si3 Si 0.0215(1) 1.0368(1) 0.7303(1)
C7 C -0.0137(6) 1.1961(4) 0.6921(3)
C8 C -0.0603(6) 0.9908(4) 0.6412(3)
C9 C -0.1125(5) 1.0164(4) 0.8274(3)
Si4 Si 0.3636(1) 0.9838(1) 0.6795(1)
C10 C 0.5365(5) 0.8494(4) 0.6834(3)
C11 C 0.4410(6) 1.0972(4) 0.6987(3)
C12 C 0.2855(6) 1.0338(5) 0.5598(3)
Al1 Al 0.1321(1) 0.5292(1) 0.8311(1)
C13 C 0.0402(5) 0.4092(4) 0.8195(3)
C14 C 0.2445(6) 0.4745(4) 0.9518(3)
C15 C -0.0386(5) 0.6767(4) 0.8401(3)
Al2 Al 0.2874(1) 0.9269(1) 0.8820(1)
C16 C 0.2258(5) 1.0732(4) 0.9215(3)
C17 C 0.5237(5) 0.8548(4) 0.9089(3)
C18 C 0.2006(6) 0.8086(4) 0.9597(3)
H1 H 0.5959(56) 0.5850(47) 0.6326(33)
H2 H 0.5656(57) 0.4825(43) 0.6082(35)
H3 H 0.7112(71) 0.4582(49) 0.6716(38)
H4 H 0.5534(70) 0.6166(59) 0.8097(42)
H5 H 0.6705(73) 0.5118(49) 0.8449(38)
H6 H 0.5053(87) 0.5367(63) 0.8889(53)
H7 H 0.4721(63) 0.3148(47) 0.8564(41)
H8 H 0.6242(75) 0.3002(51) 0.8068(39)
H9 H 0.4840(62) 0.3025(46) 0.7525(38)
H10 H -0.0775(51) 0.7345(42) 0.6311(29)
H11 H -0.0889(54) 0.6134(42) 0.6604(32)
H12 H -0.0755(51) 0.6673(38) 0.5581(32)
H13 H 0.3462(77) 0.4259(53) 0.5863(42)
H14 H 0.1876(51) 0.4802(38) 0.5299(35)
H15 H 0.1706(56) 0.4179(41) 0.6261(33)
H16 H 0.2207(78) 0.7726(61) 0.5575(44)
H17 H 0.2158(66) 0.7193(49) 0.4906(43)
H18 H 0.3566(70) 0.6802(48) 0.5321(36)
H19 H 0.0398(58) 1.2187(41) 0.6403(36)
H20 H 0.0113(56) 1.2250(41) 0.7435(34)
H21 H -0.1210(64) 1.2355(45) 0.6816(34)
H22 H -0.0698(86) 0.9192(71) 0.6668(50)
H23 H 0.0015(80) 1.0049(58) 0.5881(48)
H24 H -0.1667(90) 1.0163(61) 0.6329(47)
H25 H -0.1182(52) 0.9404(44) 0.8448(30)
H26 H -0.2147(70) 1.073(5) 0.8088(37)
H27 H -0.0867(49) 1.0402(36) 0.8790(31)
H28 H 0.5027(68) 0.8013(51) 0.6612(40)
H29 H 0.5843(58) 0.8162(43) 0.7389(37)
H30 H 0.6169(64) 0.8691(45) 0.6429(37)
H31 H 0.3603(57) 1.1655(45) 0.6972(31)
H32 H 0.5100(63) 1.1088(44) 0.6529(37)
H33 H 0.4877(50) 1.0741(37) 0.7577(33)
H34 H 0.1954(60) 1.1006(45) 0.5563(32)
H35 H 0.2712(67) 0.9756(54) 0.5391(41)
H36 H 0.3613(64) 1.0651(45) 0.5314(36)
H37 H -0.0247(54) 0.4312(40) 0.7664(33)
H38 H 0.1215(53) 0.3371(41) 0.8124(29)
H39 H -0.0307(59) 0.3844(42) 0.8671(35)
H40 H 0.1657(61) 0.4554(43) 1.0006(35)
H41 H 0.2756(62) 0.5255(49) 0.9675(36)
H42 H 0.3382(64) 0.4115(47) 0.9606(34)
H43 H -0.1353(59) 0.6584(40) 0.8591(32)
H44 H -0.0764(53) 0.7366(43) 0.7936(34)
H45 H -0.0078(61) 0.7045(46) 0.8866(37)
H46 H 0.2911(65) 1.1105(46) 0.8965(37)
H47 H 0.2503(50) 1.0566(38) 0.9870(33)
H48 H 0.1137(57) 1.1284(39) 0.9056(30)
H49 H 0.5684(49) 0.7833(41) 0.9074(28)
H50 H 0.5302(53) 0.8497(40) 0.9705(36)
H51 H 0.5928(49) 0.9016(37) 0.8751(29)
H52 H 0.2457(73) 0.7315(58) 0.9558(40)
H53 H 0.2342(59) 0.7968(43) 1.0154(39)
H54 H 0.0979(73) 0.8229(49) 0.9607(37)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na2 N1 2.513 1_555 1_555
N1 Si1 1.745 1_555 1_555
Si1 C1 1.876 1_555 1_555
C1 H1 0.929 1_555 1_555
C2 Si1 1.869 1_555 1_555
C3 Si1 1.873 1_555 1_555
Si2 N1 1.752 1_555 1_555
C4 Si2 1.871 1_555 1_555
C5 Si2 1.872 1_555 1_555
C6 Si2 1.871 1_555 1_555
N2 Na2 2.484 1_555 1_555
Si3 N2 1.744 1_555 1_555
C7 Si3 1.870 1_555 1_555
C8 Si3 1.882 1_555 1_555
C9 Si3 1.874 1_555 1_555
Si4 N2 1.745 1_555 1_555
C10 Si4 1.870 1_555 1_555
C11 Si4 1.866 1_555 1_555
C12 Si4 1.880 1_555 1_555
Al1 N1 1.917 1_555 1_555
C13 Al1 1.985 1_555 1_555
C14 Al1 2.004 1_555 1_555
C15 Al1 2.015 1_555 1_555
Al2 N2 1.935 1_555 1_555
C16 Al2 1.998 1_555 1_555
C17 Al2 2.002 1_555 1_555
C18 Al2 1.991 1_555 1_555
H2 C1 0.927 1_555 1_555
H3 C1 1.003 1_555 1_555
H4 C2 0.889 1_555 1_555
H5 C2 0.938 1_555 1_555
H6 C2 0.917 1_555 1_555
H7 C3 0.960 1_555 1_555
H8 C3 0.909 1_555 1_555
H9 C3 0.962 1_555 1_555
H10 C4 0.945 1_555 1_555
H11 C4 0.941 1_555 1_555
H12 C4 1.020 1_555 1_555
H13 C5 0.969 1_555 1_555
H14 C5 0.924 1_555 1_555
H15 C5 0.946 1_555 1_555
H16 C6 0.926 1_555 1_555
H17 C6 0.861 1_555 1_555
H18 C6 0.837 1_555 1_555
H19 C7 0.933 1_555 1_555
H20 C7 1.017 1_555 1_555
H21 C7 0.916 1_555 1_555
H22 C8 0.917 1_555 1_555
H23 C8 0.969 1_555 1_555
H24 C8 0.892 1_555 1_555
H25 C9 0.945 1_555 1_555
H26 C9 0.954 1_555 1_555
H27 C9 0.982 1_555 1_555
H28 C10 0.901 1_555 1_555
H29 C10 0.908 1_555 1_555
H30 C10 0.970 1_555 1_555
H31 C11 0.920 1_555 1_555
H32 C11 0.921 1_555 1_555
H33 C11 0.953 1_555 1_555
H34 C12 0.946 1_555 1_555
H35 C12 0.920 1_555 1_555
H36 C12 0.919 1_555 1_555
H37 C13 0.951 1_555 1_555
H38 C13 0.989 1_555 1_555
H39 C13 0.993 1_555 1_555
H40 C14 1.032 1_555 1_555
H41 C14 0.867 1_555 1_555
H42 C14 0.930 1_555 1_555
H43 C15 0.965 1_555 1_555
H44 C15 0.883 1_555 1_555
H45 C15 0.962 1_555 1_555
H46 C16 0.871 1_555 1_555
H47 C16 0.998 1_555 1_555
H48 C16 1.007 1_555 1_555
H49 C17 0.868 1_555 1_555
H50 C17 0.940 1_555 1_555
H51 C17 1.015 1_555 1_555
H52 C18 0.943 1_555 1_555
H53 C18 0.884 1_555 1_555
H54 C18 0.864 1_555 1_555
#END

data_CSD_CIF_UDORIQ
_audit_creation_date 2013-07-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD UDORIQ
_database_code_depnum_ccdc_archive 'CCDC 938237'
_chemical_formula_sum 'C74.5 H78 B4 Li1 O4 P1'
_chemical_formula_moiety
;
C52 H40 B4 Li1 O4 1-,C12 H26 P1 1+,1.5(C7 H8)
;
_journal_coden_Cambridge 1078
_journal_year 2013
_journal_name_full 'CSD Communication(Private Communication) '
loop_
_publ_author_name
"M.Bolte"
_chemical_name_systematic
;
1,1-Di-t-butylphospholanium 
(7',7''-oxybis(5,7'-dihydrospiro[dibenzo[b,d]borole-5,5'-dibenzo[c,e][1,2,7]ox
adiborepine]))-tetrahydrofuran-lithium toluene solvate
;
_cell_volume   3121.292
_exptl_crystal_density_diffrn 1.19
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 173
_refine_special_details
;
C201,C203,C205 disordered by symmetry over two sites with occupancy 0.50; 
C83',C84',C85' and C83,C84,C85 disordered over two sites with occupancies 
0.515:0.485.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.1096
_refine_ls_wR_factor_gt 0.1096
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.690(3)
_cell_length_b 14.090(3)
_cell_length_c 17.523(5)
_cell_angle_alpha 68.938(18)
_cell_angle_beta 83.344(18)
_cell_angle_gamma 83.014(16)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Li 1.28
O 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.2385(14) 0.1507(12) 0.7404(12)
O1 O 0.2248(5) 0.2727(4) 0.7677(4)
B1 B 0.2933(10) 0.2835(7) 0.8155(7)
O2 O 0.3793(5) 0.2280(4) 0.8273(4)
B2 B 0.4279(9) 0.1504(7) 0.7985(7)
O3 O 0.3766(4) 0.1132(4) 0.7558(4)
B3 B 0.1279(9) 0.3380(7) 0.7472(8)
B4 B 0.4178(9) 0.0225(6) 0.7284(6)
C1 C 0.2691(7) 0.3633(6) 0.8619(6)
C2 C 0.2262(7) 0.4616(6) 0.8283(6)
C3 C 0.2071(8) 0.5213(7) 0.8793(7)
H1 H 0.17430 0.58770 0.85800
C4 C 0.2339(8) 0.4874(8) 0.9574(7)
H2 H 0.22280 0.53080 0.98900
C5 C 0.2776(9) 0.3893(7) 0.9907(7)
H3 H 0.29450 0.36390 1.04590
C6 C 0.2965(8) 0.3285(7) 0.9434(7)
H4 H 0.32860 0.26190 0.96600
C7 C 0.1521(7) 0.4567(7) 0.7014(7)
C8 C 0.2022(8) 0.5067(6) 0.7426(6)
C9 C 0.2344(9) 0.6054(7) 0.6982(7)
H5 H 0.27240 0.63730 0.72270
C10 C 0.2077(10) 0.6555(8) 0.6149(8)
H6 H 0.22820 0.72170 0.58480
C11 C 0.1559(9) 0.6127(9) 0.5790(8)
H7 H 0.13780 0.64840 0.52470
C12 C 0.1276(8) 0.5127(7) 0.6227(7)
H8 H 0.08980 0.48280 0.59650
C13 C 0.0382(8) 0.3199(6) 0.8216(7)
C14 C -0.0439(8) 0.2788(7) 0.8019(7)
C15 C -0.1276(10) 0.2606(8) 0.8531(9)
H9 H -0.17950 0.23280 0.83860
C16 C -0.1405(12) 0.2809(10) 0.9256(9)
H10 H -0.20040 0.26880 0.95940
C17 C -0.0637(9) 0.3193(8) 0.9475(7)
H11 H -0.06960 0.33320 0.99710
C18 C 0.0230(9) 0.3371(7) 0.8948(8)
H12 H 0.07490 0.36310 0.91080
C19 C 0.0771(8) 0.2942(6) 0.6875(7)
C20 C -0.0197(8) 0.2628(6) 0.7242(7)
C21 C -0.0773(9) 0.2238(7) 0.6840(9)
H13 H -0.14120 0.20410 0.70700
C22 C -0.0401(12) 0.2141(7) 0.6093(9)
H14 H -0.07820 0.18530 0.58250
C23 C 0.0520(11) 0.2459(8) 0.5734(8)
H15 H 0.07560 0.24040 0.52190
C24 C 0.1093(8) 0.2857(7) 0.6127(7)
H16 H 0.17190 0.30740 0.58770
C25 C 0.5303(7) 0.1078(6) 0.8306(6)
C26 C 0.6074(8) 0.0705(6) 0.7853(6)
C27 C 0.6961(9) 0.0270(8) 0.8228(7)
H17 H 0.74870 0.00100 0.79350
C28 C 0.7071(9) 0.0221(8) 0.9009(7)
H18 H 0.76620 -0.00980 0.92610
C29 C 0.6333(8) 0.0629(7) 0.9431(6)
H19 H 0.64220 0.06200 0.99630
C30 C 0.5453(8) 0.1055(6) 0.9069(6)
H20 H 0.49440 0.13370 0.93610
C31 C 0.5181(7) 0.0495(6) 0.6736(6)
C32 C 0.6039(8) 0.0745(6) 0.6996(6)
C33 C 0.6876(8) 0.1028(7) 0.6447(6)
H21 H 0.74210 0.12200 0.66330
C34 C 0.6943(8) 0.1041(7) 0.5664(6)
H22 H 0.75240 0.12340 0.53140
C35 C 0.6156(8) 0.0769(6) 0.5379(6)
H23 H 0.61990 0.07310 0.48450
C36 C 0.5311(8) 0.0557(6) 0.5891(6)
H24 H 0.47570 0.04390 0.56670
C37 C 0.4179(7) -0.0875(6) 0.8049(5)
C38 C 0.3528(8) -0.1482(6) 0.7913(7)
C39 C 0.3395(9) -0.2483(7) 0.8465(7)
H25 H 0.29310 -0.28750 0.83770
C40 C 0.3959(9) -0.2880(7) 0.9139(6)
H26 H 0.38850 -0.35550 0.95110
C41 C 0.4618(9) -0.2313(7) 0.9274(6)
H27 H 0.50060 -0.25950 0.97320
C42 C 0.4720(7) -0.1293(6) 0.8721(6)
H28 H 0.51700 -0.08960 0.88210
C43 C 0.3307(7) 0.0061(6) 0.6794(6)
C44 C 0.2998(7) -0.0946(6) 0.7204(6)
C45 C 0.2269(8) -0.1285(7) 0.6902(7)
H29 H 0.20720 -0.19560 0.71730
C46 C 0.1828(8) -0.0641(8) 0.6203(7)
H30 H 0.13430 -0.08850 0.59910
C47 C 0.2083(8) 0.0357(7) 0.5808(7)
H31 H 0.17590 0.08070 0.53450
C48 C 0.2828(7) 0.0673(6) 0.6112(6)
H32 H 0.30170 0.13460 0.58360
O4 O 0.1541(5) 0.0604(5) 0.8160(4)
C49 C 0.0769(8) 0.0020(7) 0.8118(7)
H33 H 0.10410 -0.06570 0.81020
H34 H 0.03960 0.03850 0.76290
C50 C 0.0133(13) -0.0083(16) 0.8888(10)
H35 H -0.00690 -0.07860 0.91480
H36 H -0.04670 0.03990 0.87720
C51 C 0.0760(12) 0.0166(14) 0.9449(9)
H37 H 0.04970 0.08130 0.95280
H38 H 0.07760 -0.03880 0.99910
C52 C 0.1782(14) 0.026(2) 0.8997(9)
H39 H 0.21380 0.07670 0.91020
H40 H 0.21830 -0.04040 0.91490
P1 P 0.6621(2) 0.57677(18) 0.70357(17)
C53 C 0.6369(8) 0.7152(7) 0.6789(7)
C54 C 0.6274(10) 0.7427(9) 0.7556(9)
H41 H 0.57230 0.70950 0.79250
H42 H 0.61490 0.81690 0.74050
H43 H 0.68860 0.71960 0.78330
C55 C 0.5417(9) 0.7539(8) 0.6323(8)
H44 H 0.48490 0.72330 0.66830
H45 H 0.54860 0.73420 0.58350
H46 H 0.53150 0.82840 0.61560
C56 C 0.7225(10) 0.7670(7) 0.6185(8)
H47 H 0.78460 0.74510 0.64530
H48 H 0.70980 0.84130 0.60220
H49 H 0.72750 0.74740 0.56980
C57 C 0.5791(10) 0.4959(8) 0.7838(8)
C58 C 0.6004(12) 0.4938(9) 0.8681(8)
H50 H 0.67040 0.47270 0.87640
H51 H 0.56000 0.44520 0.91070
H52 H 0.58440 0.56200 0.87130
C59 C 0.604(1) 0.3837(8) 0.7818(10)
H53 H 0.67420 0.36290 0.78940
H54 H 0.58900 0.38260 0.72880
H55 H 0.56420 0.33640 0.82600
C60 C 0.4733(10) 0.5274(9) 0.7731(9)
H56 H 0.45800 0.52840 0.71950
H57 H 0.45780 0.59570 0.77620
H58 H 0.43370 0.47890 0.81660
C61 C 0.7873(10) 0.5392(7) 0.7284(9)
H59 H 0.81540 0.59220 0.74200
H60 H 0.79260 0.47390 0.77520
C62 C 0.8420(11) 0.5269(11) 0.6452(11)
H61 H 0.85890 0.59400 0.60510
H62 H 0.90340 0.48090 0.65720
C63 C 0.7702(14) 0.4824(11) 0.6126(10)
H63 H 0.76430 0.40990 0.64720
H64 H 0.79270 0.48600 0.55590
C64 C 0.6698(11) 0.545(1) 0.6136(8)
H65 H 0.61500 0.50420 0.61550
H66 H 0.66660 0.60760 0.56410
C65 C -0.0656(11) 0.8266(13) 0.7156(17)
C66 C -0.0975(11) 0.8266(15) 0.7925(18)
H67 H -0.12720 0.88770 0.79970
C67 C -0.0856(16) 0.731(2) 0.8646(14)
H68 H -0.10330 0.72900 0.91920
C68 C -0.0488(14) 0.6508(13) 0.8471(16)
H69 H -0.04670 0.58710 0.89120
C69 C -0.0124(13) 0.6500(17) 0.7693(19)
H70 H 0.02110 0.59020 0.76230
C70 C -0.0270(12) 0.7407(16) 0.7019(12)
H71 H -0.00990 0.74160 0.64750
C71 C -0.0821(16) 0.9235(13) 0.6364(16)
H72 H -0.11030 0.98160 0.65240
H73 H -0.12760 0.90970 0.60310
H74 H -0.01880 0.93940 0.60440
H75? H 0.08490 -0.01320 0.76040
H76? H 0.01070 0.03750 0.81660
C72? C 0.0936(14) -0.0939(11) 0.886(1)
H77? H 0.12650 -0.15050 0.86910
H78? H 0.03010 -0.11500 0.91740
C73? C 0.1600(14) -0.0649(10) 0.938(1)
H79? H 0.22860 -0.09530 0.93350
H80? H 0.13480 -0.08800 0.99650
C74? C 0.155(2) 0.0529(13) 0.9006(9)
H81? H 0.09390 0.08570 0.92010
H82? H 0.21350 0.08060 0.91030
H83? H 0.60670 0.40020 0.47030
H84? H 0.50610 0.29250 0.58880
H85? H 0.45310 0.35110 0.64760
H86? H 0.39390 0.33950 0.57830
C75? C 0.4585(19) 0.3492(15) 0.5919(12)
H87? H 0.44020 0.28460 0.62870
C76? C 0.515(2) 0.563(3) 0.460(2)
H88? H 0.59100 0.32240 0.52730
C77? C 0.544(5) 0.378(2) 0.526(3)
C78? C 0.5681(12) 0.4599(19) 0.4728(13)
C79? C 0.592(3) 0.537(3) 0.425(2)
H89? H 0.64950 0.53050 0.39060
H90? H 0.62420 0.45870 0.43570
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 O1 1.926 1_555 1_555
O1 B1 1.383 1_555 1_555
B1 O2 1.325 1_555 1_555
O2 B2 1.426 1_555 1_555
B2 O3 1.349 1_555 1_555
O3 Li1 1.923 1_555 1_555
B3 O1 1.520 1_555 1_555
B4 O3 1.544 1_555 1_555
C1 B1 1.593 1_555 1_555
C2 C1 1.381 1_555 1_555
C3 C2 1.417 1_555 1_555
H1 C3 0.950 1_555 1_555
C4 C3 1.356 1_555 1_555
H2 C4 0.951 1_555 1_555
C5 C4 1.382 1_555 1_555
H3 C5 0.949 1_555 1_555
C6 C1 1.413 1_555 1_555
H4 C6 0.951 1_555 1_555
C7 B3 1.631 1_555 1_555
C8 C2 1.464 1_555 1_555
C9 C8 1.423 1_555 1_555
H5 C9 0.951 1_555 1_555
C10 C9 1.443 1_555 1_555
H6 C10 0.950 1_555 1_555
C11 C10 1.320 1_555 1_555
H7 C11 0.949 1_555 1_555
C12 C7 1.378 1_555 1_555
H8 C12 0.950 1_555 1_555
C13 B3 1.655 1_555 1_555
C14 C13 1.452 1_555 1_555
C15 C14 1.361 1_555 1_555
H9 C15 0.951 1_555 1_555
C16 C15 1.387 1_555 1_555
H10 C16 0.949 1_555 1_555
C17 C16 1.388 1_555 1_555
H11 C17 0.950 1_555 1_555
C18 C13 1.377 1_555 1_555
H12 C18 0.949 1_555 1_555
C19 B3 1.642 1_555 1_555
C20 C14 1.453 1_555 1_555
C21 C20 1.390 1_555 1_555
H13 C21 0.950 1_555 1_555
C22 C21 1.396 1_555 1_555
H14 C22 0.950 1_555 1_555
C23 C22 1.392 1_555 1_555
H15 C23 0.949 1_555 1_555
C24 C19 1.376 1_555 1_555
H16 C24 0.949 1_555 1_555
C25 B2 1.542 1_555 1_555
C26 C25 1.411 1_555 1_555
C27 C26 1.413 1_555 1_555
H17 C27 0.950 1_555 1_555
C28 C27 1.370 1_555 1_555
H18 C28 0.950 1_555 1_555
C29 C28 1.374 1_555 1_555
H19 C29 0.949 1_555 1_555
C30 C25 1.364 1_555 1_555
H20 C30 0.949 1_555 1_555
C31 B4 1.585 1_555 1_555
C32 C26 1.489 1_555 1_555
C33 C32 1.406 1_555 1_555
H21 C33 0.951 1_555 1_555
C34 C33 1.358 1_555 1_555
H22 C34 0.950 1_555 1_555
C35 C34 1.386 1_555 1_555
H23 C35 0.951 1_555 1_555
C36 C31 1.443 1_555 1_555
H24 C36 0.951 1_555 1_555
C37 B4 1.645 1_555 1_555
C38 C37 1.401 1_555 1_555
C39 C38 1.414 1_555 1_555
H25 C39 0.950 1_555 1_555
C40 C39 1.391 1_555 1_555
H26 C40 0.950 1_555 1_555
C41 C40 1.367 1_555 1_555
H27 C41 0.950 1_555 1_555
C42 C37 1.371 1_555 1_555
H28 C42 0.950 1_555 1_555
C43 B4 1.631 1_555 1_555
C44 C38 1.429 1_555 1_555
C45 C44 1.387 1_555 1_555
H29 C45 0.950 1_555 1_555
C46 C45 1.388 1_555 1_555
H30 C46 0.950 1_555 1_555
C47 C46 1.394 1_555 1_555
H31 C47 0.950 1_555 1_555
C48 C43 1.380 1_555 1_555
H32 C48 0.949 1_555 1_555
O4 Li1 1.871 1_555 1_555
C49 O4 1.440 1_555 1_555
H33 C49 0.990 1_555 1_555
H34 C49 0.990 1_555 1_555
C50 C49 1.489 1_555 1_555
H35 C50 0.989 1_555 1_555
H36 C50 0.990 1_555 1_555
C51 C50 1.531 1_555 1_555
H37 C51 0.990 1_555 1_555
H38 C51 0.990 1_555 1_555
C52 O4 1.434 1_555 1_555
H39 C52 0.991 1_555 1_555
H40 C52 0.989 1_555 1_555
P1 C53 1.837 1_555 1_555
C53 C54 1.515 1_555 1_555
C54 H41 0.980 1_555 1_555
H42 C54 0.980 1_555 1_555
H43 C54 0.979 1_555 1_555
C55 C53 1.555 1_555 1_555
H44 C55 0.980 1_555 1_555
H45 C55 0.981 1_555 1_555
H46 C55 0.980 1_555 1_555
C56 C53 1.546 1_555 1_555
H47 C56 0.981 1_555 1_555
H48 C56 0.980 1_555 1_555
H49 C56 0.980 1_555 1_555
C57 P1 1.833 1_555 1_555
C58 C57 1.528 1_555 1_555
H50 C58 0.980 1_555 1_555
H51 C58 0.980 1_555 1_555
H52 C58 0.979 1_555 1_555
C59 C57 1.588 1_555 1_555
H53 C59 0.980 1_555 1_555
H54 C59 0.980 1_555 1_555
H55 C59 0.980 1_555 1_555
C60 C57 1.475 1_555 1_555
H56 C60 0.981 1_555 1_555
H57 C60 0.979 1_555 1_555
H58 C60 0.981 1_555 1_555
C61 P1 1.787 1_555 1_555
H59 C61 0.991 1_555 1_555
H60 C61 0.990 1_555 1_555
C62 C61 1.617 1_555 1_555
H61 C62 0.990 1_555 1_555
H62 C62 0.991 1_555 1_555
C63 C62 1.491 1_555 1_555
H63 C63 0.991 1_555 1_555
H64 C63 0.991 1_555 1_555
C64 P1 1.776 1_555 1_555
H65 C64 0.990 1_555 1_555
H66 C64 0.991 1_555 1_555
C65 C66 1.368 1_555 1_555
C66 H67 0.950 1_555 1_555
C67 C66 1.486 1_555 1_555
H68 C67 0.950 1_555 1_555
C68 C67 1.304 1_555 1_555
H69 C68 0.951 1_555 1_555
C69 C68 1.400 1_555 1_555
H70 C69 0.950 1_555 1_555
C70 C65 1.351 1_555 1_555
H71 C70 0.951 1_555 1_555
C71 C65 1.574 1_555 1_555
H72 C71 0.980 1_555 1_555
H73 C71 0.981 1_555 1_555
H74 C71 0.980 1_555 1_555
C5 C6 1.376 1_555 1_555
C7 C8 1.444 1_555 1_555
C11 C12 1.418 1_555 1_555
C17 C18 1.406 1_555 1_555
C19 C20 1.451 1_555 1_555
C23 C24 1.383 1_555 1_555
C29 C30 1.393 1_555 1_555
C31 C32 1.432 1_555 1_555
C35 C36 1.372 1_555 1_555
C41 C42 1.428 1_555 1_555
C43 C44 1.432 1_555 1_555
C47 C48 1.389 1_555 1_555
C51 C52 1.522 1_555 1_555
C63 C64 1.542 1_555 1_555
C69 C70 1.406 1_555 1_555
#END

data_CSD_CIF_VACNOC
_audit_creation_date 1989-07-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VACNOC
_database_code_depnum_ccdc_archive 'CCDC 1278754'
_chemical_formula_sum 'C48 H110 Cd2 Cl4 Li2 O7 Si6'
_chemical_formula_moiety
;
C28 H70 Cd2 Cl4 Li1 O2 Si6 1+,C16 H32 Li1 O4 1-,C4 H8 O1
;
_journal_coden_Cambridge 182
_journal_year 1988
_journal_page_first 1389
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"S.S.Al-Juaid"
"N.H.Buttrus"
"C.Eaborn"
"P.B.Hitchcock"
"J.D.Smith"
"K.Tavakkoli"
_chemical_name_systematic
;
(bis(Tetrahydrofuran)-lithium)-tetrakis(μ₂-chloro)-bis(tris(trimethylsilyl)
methyl)-di-cadmium(ii) tetrakis(tetrahydrofuran)-lithium tetrahydrofuran 
solvate
;
_cell_volume   3483.767
_exptl_crystal_density_diffrn 1.29
_exptl_special_details
;
Tetrahydrofuran solvent is easily lost on exposure to air

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
A free tetrahydrofuran molecule appears to be disordered across the mirror 
plane of the cation, whose nature is uncertain, but which appears to be a 
lithium atom tetrahedrally surrounded by 4 O atoms.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.083
_refine_ls_wR_factor_gt 0.083
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/m'
_symmetry_Int_Tables_number 11
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
3 -x,-y,-z
4 x,-1/2-y,z
_cell_length_a 12.691(2)
_cell_length_b 19.656(3)
_cell_length_c 14.154(3)
_cell_angle_alpha 90
_cell_angle_beta 99.36(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Cd 1.62
Cl 0.99
Li 1.09
O 0.68
Si 1.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li -0.0364(5) 0.25000 0.8210(46)
Cd1 Cd 0.2333(1) 0.3431(1) 0.7650(1)
Cl1 Cl 0.0760(4) 0.3481(3) 0.8535(4)
Cl2 Cl 0.3405(7) 0.25000 0.8668(6)
Cl3 Cl 0.1621(7) 0.25000 0.6425(6)
Si1 Si 0.3134(7) 0.4930(4) 0.8337(6)
Si2 Si 0.2120(7) 0.4705(5) 0.6201(6)
Si3 Si 0.4397(6) 0.4170(5) 0.6967(6)
O1 O -0.1311(23) 0.25000 0.7120(19)
O2 O -0.135(2) 0.25000 0.9188(17)
C1 C 0.3068(14) 0.4383(11) 0.7247(14)
C2 C 0.3540(23) 0.4459(16) 0.9514(16)
C3 C 0.1804(22) 0.5348(15) 0.8509(24)
C4 C 0.4143(25) 0.5649(13) 0.8455(21)
C5 C 0.2344(30) 0.4197(21) 0.5020(19)
C6 C 0.0645(19) 0.4520(17) 0.6333(21)
C7 C 0.2315(26) 0.5669(16) 0.5929(24)
C8 C 0.5384(20) 0.3986(18) 0.8167(22)
C9 C 0.5064(20) 0.4862(16) 0.6328(17)
C10 C 0.4409(23) 0.3329(17) 0.6192(21)
C11 C -0.1508(28) 0.1931(19) 0.6571(26)
C12 C -0.2353(31) 0.2152(20) 0.5801(26)
C13 C -0.1704(34) 0.1936(22) 0.9832(30)
C14 C -0.2675(32) 0.2216(22) 0.9979(26)
Li2? Li 0.1960(69) 0.2893(44) 0.1945(60)
O3? O 0.3469(29) 0.25000 0.2474(25)
O4? O 0.0891(30) 0.25000 0.2856(26)
O5? O 0.1634(21) 0.25000 0.0670(19)
O6? O 0.1741(17) 0.3886(12) 0.1573(15)
C15? C 0.0899(24) 0.4290(16) 0.0947(20)
C16? C 0.1298(27) 0.5004(19) 0.1188(23)
C17? C 0.2005(29) 0.4971(20) 0.2090(25)
C18? C 0.2479(28) 0.4283(20) 0.2164(24)
C19? C 0.4329(46) 0.25000 0.1791(41)
C20? C 0.5247(49) 0.25000 0.2742(43)
C21? C 0.5177(64) 0.75000 0.6441(55)
C22? C 0.3732(66) 0.25000 0.3662(57)
Cl1C Cl 0.0760(4) 0.1519(3) 0.8535(4)
Cd1C Cd 0.2333(1) 0.1569(1) 0.7650(1)
C11C C -0.1508(28) 0.3069(19) 0.6571(26)
C13C C -0.1704(34) 0.3064(22) 0.9832(30)
C12C C -0.2353(31) 0.2848(20) 0.5801(26)
C14C C -0.2675(32) 0.2784(22) 0.9979(26)
C1C C 0.3068(14) 0.0617(11) 0.7247(14)
Si1C Si 0.3134(7) 0.0070(4) 0.8337(6)
Si2C Si 0.2120(7) 0.0295(5) 0.6201(6)
Si3C Si 0.4397(6) 0.0830(5) 0.6967(6)
C2C C 0.3540(23) 0.0541(16) 0.9514(16)
C3C C 0.1804(22) -0.0348(15) 0.8509(24)
C4C C 0.4143(25) -0.0649(13) 0.8455(21)
C5C C 0.2344(30) 0.0803(21) 0.5020(19)
C6C C 0.0645(19) 0.0480(17) 0.6333(21)
C7C C 0.2315(26) -0.0669(16) 0.5929(24)
C8C C 0.5384(20) 0.1014(18) 0.8167(22)
C9C C 0.5064(20) 0.0138(16) 0.6328(17)
C10C C 0.4409(23) 0.1671(17) 0.6192(21)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 Cl1 2.398 1_555 1_555
Cd1 Cl1 2.525 1_555 1_555
Cl2 Cd1 2.576 1_555 1_555
Cl3 Cd1 2.581 1_555 1_555
Si1 C1 1.871 1_555 1_555
Si2 C1 1.860 1_555 1_555
Si3 C1 1.842 1_555 1_555
O1 Li1 1.795 1_555 1_555
O2 Li1 2.011 1_555 1_555
C1 Cd1 2.207 1_555 1_555
C2 Si1 1.902 1_555 1_555
C3 Si1 1.928 1_555 1_555
C4 Si1 1.896 1_555 1_555
C5 Si2 2.007 1_555 1_555
C6 Si2 1.946 1_555 1_555
C7 Si2 1.957 1_555 1_555
C8 Si3 1.973 1_555 1_555
C9 Si3 1.906 1_555 1_555
C10 Si3 1.985 1_555 1_555
C11 O1 1.362 1_555 1_555
C12 C11 1.465 1_555 1_555
C13 O2 1.548 1_555 1_555
C14 C13 1.396 1_555 1_555
Cl1C Li1 2.398 1_555 1_555
Cd1C Cl2 2.576 1_555 1_555
C11C O1 1.362 1_555 1_555
C13C O2 1.548 1_555 1_555
C12C C12 1.368 1_555 1_555
C14C C14 1.116 1_555 1_555
C1C Cd1C 2.207 1_555 1_555
Si1C C1C 1.871 1_555 1_555
Si2C C1C 1.860 1_555 1_555
Si3C C1C 1.842 1_555 1_555
C2C Si1C 1.902 1_555 1_555
C3C Si1C 1.928 1_555 1_555
C4C Si1C 1.896 1_555 1_555
C5C Si2C 2.007 1_555 1_555
C6C Si2C 1.946 1_555 1_555
C7C Si2C 1.957 1_555 1_555
C8C Si3C 1.973 1_555 1_555
C9C Si3C 1.906 1_555 1_555
C10C Si3C 1.985 1_555 1_555
Cl3 Cd1C 2.581 1_555 1_555
Cl1C Cd1C 2.525 1_555 1_555
C11C C12C 1.465 1_555 1_555
C13C C14C 1.396 1_555 1_555
#END

data_CSD_CIF_VOJVUL
_audit_creation_date 1992-06-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOJVUL
_database_code_depnum_ccdc_fiz 'CSD 54838'
_chemical_formula_sum 'C7 H12 K0.5 Mn0.5 N4'
_chemical_formula_moiety
;
(C4 H12 N1 1+)n,0.25n(C12 K2 Mn2 N12 4-)
;
_journal_coden_Cambridge 29
_journal_volume 600
_journal_year 1991
_journal_page_first 239
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"B.Ziegler"
"M.Witzel"
"D.Babel"
_chemical_name_systematic
;
catena-(bis(Tetramethylammonium) hexakis(μ₂-cyano)-manganese-potassium)
;
_cell_volume    956.825
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.38
_exptl_special_details
;
Isostructural with the rubidium cobalt analogue
CSD 54838 adds no new information
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0445
_refine_ls_wR_factor_gt 0.0445
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4/m'
_symmetry_Int_Tables_number 87
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2+z
3 -y,x,z
4 1/2-y,1/2+x,1/2+z
5 -x,-y,z
6 1/2-x,1/2-y,1/2+z
7 y,-x,z
8 1/2+y,1/2-x,1/2+z
9 -x,-y,-z
10 -1/2-x,-1/2-y,-1/2-z
11 y,-x,-z
12 -1/2+y,-1/2-x,-1/2-z
13 x,y,-z
14 -1/2+x,-1/2+y,-1/2-z
15 -y,x,-z
16 -1/2-y,-1/2+x,-1/2-z
_cell_length_a 8.848(2)
_cell_length_b 8.848(2)
_cell_length_c 12.222(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.07
Mn 1.35
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
K1 K 0.00000 0.00000 0.50000
Mn1 Mn 0.00000 0.00000 0.00000
C1 C 0.00000 0.00000 0.1641(6)
N1 N 0.00000 0.00000 0.2590(6)
C2 C 0.1822(6) 0.1379(6) 0.00000
N2 N -0.2154(5) -0.2811(6) 0.50000
N3 N 0.00000 0.50000 0.25000
C3 C 0.1118(5) 0.4198(5) 0.1792(3)
H1 H 0.2123(5) 0.4495(5) 0.1995(3)
H2 H 0.0941(5) 0.4457(5) 0.1040(3)
H3 H 0.1008(5) 0.3127(5) 0.1886(3)
N1H N 0.00000 0.00000 0.7410(6)
N2D N 0.2154(5) 0.2811(6) 0.50000
N2B N 0.2811(5) -0.2154(6) 0.50000
N2F N -0.2811(5) 0.2154(6) 0.50000
C1H C 0.00000 0.00000 -0.1641(6)
C2D C -0.1822(6) -0.1379(6) 0.00000
C2B C -0.1379(6) 0.1822(6) 0.00000
C2F C 0.1379(6) -0.1822(6) 0.00000
N2A N 0.2846(5) 0.2189(6) 0.00000
C2A C -0.3178(6) -0.3621(6) 0.50000
C1H* C 0.00000 0.00000 0.8359(6)
C2E C 0.3178(6) 0.3621(6) 0.50000
C2C C 0.3621(6) -0.3178(6) 0.50000
C2G C -0.3621(6) 0.3178(6) 0.50000
N1H* N 0.00000 0.00000 -0.2590(6)
N2E N -0.2846(5) -0.2189(6) 0.00000
N2C N -0.2189(5) 0.2846(6) 0.00000
K1A K 0.50000 0.50000 0.00000
Mn1A Mn -0.50000 -0.50000 0.50000
Mn1A* Mn 0.50000 0.50000 0.50000
Mn1A** Mn 0.50000 -0.50000 0.50000
Mn1A*** Mn -0.50000 0.50000 0.50000
K1A* K -0.50000 -0.50000 0.00000
K1A** K -0.50000 0.50000 0.00000
N1A N 0.50000 0.50000 -0.2410(6)
N1I N 0.50000 0.50000 0.2410(6)
N2E* N 0.7154(5) 0.7811(6) 0.00000
N2C* N 0.7811(5) 0.2846(6) 0.00000
N2G N 0.2189(5) 0.7154(6) 0.00000
C1A C -0.50000 -0.50000 0.6641(6)
C1I C -0.50000 -0.50000 0.3359(6)
C2E* C -0.6822(6) -0.6379(6) 0.50000
C2C* C -0.6379(6) -0.3178(6) 0.50000
C2G* C -0.3621(6) -0.6822(6) 0.50000
N1A* N -0.50000 -0.50000 0.7590(6)
N1I* N -0.50000 -0.50000 0.2410(6)
C3K C -0.0802(5) 0.3882(5) 0.3208(3)
C3D C -0.1118(5) 0.5802(5) 0.1792(3)
C3O C 0.0802(5) 0.6118(5) 0.3208(3)
H1K H -0.0505(5) 0.2877(5) 0.3005(3)
H2K H -0.0543(5) 0.4059(5) 0.3960(3)
H3K H -0.1873(5) 0.3992(5) 0.3114(3)
H1D H -0.2123(5) 0.5505(5) 0.1995(3)
H2D H -0.0941(5) 0.5543(5) 0.1040(3)
H3D H -0.1008(5) 0.6873(5) 0.1886(3)
H1O H 0.0505(5) 0.7123(5) 0.3005(3)
H2O H 0.0543(5) 0.5941(5) 0.3960(3)
H3O H 0.1873(5) 0.6008(5) 0.3114(3)
Mn1* Mn 0.00000 0.00000 1.00000
K1* K 0.00000 0.00000 -0.50000
K1A*** K -0.50000 -0.50000 1.00000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
K1 N1 2.946 1_555 1_555
Mn1 C1 2.006 1_555 1_555
C1 N1 1.160 1_555 1_555
C2 Mn1 2.022 1_555 1_555
N2 K1 3.133 1_555 1_555
N3 C3 1.494 1_555 1_555
C3 H1 0.960 1_555 1_555
H2 C3 0.960 1_555 1_555
H3 C3 0.960 1_555 1_555
N1H K1 2.946 1_555 1_555
N2D K1 3.133 1_555 1_555
N2B K1 3.133 1_555 1_555
N2F K1 3.133 1_555 1_555
C1H Mn1 2.006 1_555 1_555
C2D Mn1 2.022 1_555 1_555
C2B Mn1 2.022 1_555 1_555
C2F Mn1 2.022 1_555 1_555
N2A C2 1.155 1_555 1_555
C2A N2 1.155 1_555 1_555
C1H* N1H 1.160 1_555 1_555
C2E N2D 1.155 1_555 1_555
C2C N2B 1.155 1_555 1_555
C2G N2F 1.155 1_555 1_555
N1H* C1H 1.160 1_555 1_555
N2E C2D 1.155 1_555 1_555
N2C C2B 1.155 1_555 1_555
K1A N2A 3.133 1_555 1_555
Mn1A C2A 2.022 1_555 1_555
Mn1A* C2E 2.022 1_555 1_555
Mn1A** C2C 2.022 1_555 1_555
Mn1A*** C2G 2.022 1_555 1_555
K1A* N2E 3.133 1_555 1_555
K1A** N2C 3.133 1_555 1_555
N1A K1A 2.946 1_555 1_555
N1I K1A 2.946 1_555 1_555
N2E* K1A 3.133 1_555 1_555
N2C* K1A 3.133 1_555 1_555
N2G K1A 3.133 1_555 1_555
C1A Mn1A 2.006 1_555 1_555
C1I Mn1A 2.006 1_555 1_555
C2E* Mn1A 2.022 1_555 1_555
C2C* Mn1A 2.022 1_555 1_555
C2G* Mn1A 2.022 1_555 1_555
N1A* C1A 1.160 1_555 1_555
N1I* K1A* 2.946 1_555 1_555
C3K N3 1.494 1_555 1_555
C3D N3 1.494 1_555 1_555
C3O N3 1.494 1_555 1_555
H1K C3K 0.960 1_555 1_555
H2K C3K 0.960 1_555 1_555
H3K C3K 0.960 1_555 1_555
H1D C3D 0.960 1_555 1_555
H2D C3D 0.960 1_555 1_555
H3D C3D 0.960 1_555 1_555
H1O C3O 0.960 1_555 1_555
H2O C3O 0.960 1_555 1_555
H3O C3O 0.960 1_555 1_555
Mn1* C1H* 2.006 1_555 1_555
K1* N1H* 2.946 1_555 1_555
K1A*** N1A* 2.946 1_555 1_555
C1I N1I* 1.160 1_555 1_555
#END

data_CSD_CIF_VOJWAS
_audit_creation_date 1992-06-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOJWAS
_database_code_depnum_ccdc_fiz 'CSD 54838'
_chemical_formula_sum 'C7 H12 Co0.5 N4 Rb0.5'
_chemical_formula_moiety
;
(C4 H12 N1 1+)n,0.25n(C12 Co2 N12 Rb2 4-)
;
_journal_coden_Cambridge 29
_journal_volume 600
_journal_year 1991
_journal_page_first 239
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"B.Ziegler"
"M.Witzel"
"D.Babel"
_chemical_name_systematic
;
catena-(bis(Tetramethylammonium) hexakis(μ₂-cyano)-cobalt-rubidium)
;
_cell_volume    965.140
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.54
_exptl_special_details
;
Isostructural with the potassium manganese analogue
CSD 54838 adds no new information
;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0437
_refine_ls_wR_factor_gt 0.0437
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 4/m'
_symmetry_Int_Tables_number 87
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,1/2+z
3 -y,x,z
4 1/2-y,1/2+x,1/2+z
5 -x,-y,z
6 1/2-x,1/2-y,1/2+z
7 y,-x,z
8 1/2+y,1/2-x,1/2+z
9 -x,-y,-z
10 -1/2-x,-1/2-y,-1/2-z
11 y,-x,-z
12 -1/2+y,-1/2-x,-1/2-z
13 x,y,-z
14 -1/2+x,-1/2+y,-1/2-z
15 -y,x,-z
16 -1/2-y,-1/2+x,-1/2-z
_cell_length_a 8.847(1)
_cell_length_b 8.847(1)
_cell_length_c 12.331(2)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
N 0.68
Rb 2.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 Rb 0.00000 0.00000 0.50000
Co1 Co 0.00000 0.00000 0.00000
C1 C 0.00000 0.00000 0.1542(7)
N1 N 0.00000 0.00000 0.2476(11)
C2 C 0.1710(8) 0.1317(8) 0.00000
N2 N -0.2269(7) -0.2883(7) 0.50000
N3 N 0.00000 0.50000 0.25000
C3 C 0.1149(8) 0.4234(8) 0.1810(6)
H1 H 0.2185(8) 0.4520(8) 0.2061(6)
H2 H 0.1013(8) 0.4553(8) 0.1038(6)
H3 H 0.1021(8) 0.3113(8) 0.1867(6)
N1H N 0.00000 0.00000 0.7524(11)
N2D N 0.2269(7) 0.2883(7) 0.50000
N2B N 0.2883(7) -0.2269(7) 0.50000
N2F N -0.2883(7) 0.2269(7) 0.50000
C1H C 0.00000 0.00000 -0.1542(7)
C2D C -0.1710(8) -0.1317(8) 0.00000
C2B C -0.1317(8) 0.1710(8) 0.00000
C2F C 0.1317(8) -0.1710(8) 0.00000
N2A N 0.2731(7) 0.2117(7) 0.00000
C2A C -0.3290(8) -0.3683(8) 0.50000
C1H* C 0.00000 0.00000 0.8458(7)
C2E C 0.3290(8) 0.3683(8) 0.50000
C2C C 0.3683(8) -0.3290(8) 0.50000
C2G C -0.3683(8) 0.3290(8) 0.50000
N1H* N 0.00000 0.00000 -0.2476(11)
N2E N -0.2731(7) -0.2117(7) 0.00000
N2C N -0.2117(7) 0.2731(7) 0.00000
Rb1A Rb 0.50000 0.50000 0.00000
Co1A Co -0.50000 -0.50000 0.50000
Co1A* Co 0.50000 0.50000 0.50000
Co1A** Co 0.50000 -0.50000 0.50000
Co1A*** Co -0.50000 0.50000 0.50000
Rb1A* Rb -0.50000 -0.50000 0.00000
Rb1A** Rb -0.50000 0.50000 0.00000
N1A N 0.50000 0.50000 -0.2524(11)
N1I N 0.50000 0.50000 0.2524(11)
N2E* N 0.7269(7) 0.7883(7) 0.00000
N2C* N 0.7883(7) 0.2731(7) 0.00000
N2G N 0.2117(7) 0.7269(7) 0.00000
C1A C -0.50000 -0.50000 0.6542(7)
C1I C -0.50000 -0.50000 0.3458(7)
C2E* C -0.6710(8) -0.6317(8) 0.50000
C2C* C -0.6317(8) -0.3290(8) 0.50000
C2G* C -0.3683(8) -0.6710(8) 0.50000
N1A* N -0.50000 -0.50000 0.7476(11)
N1I* N -0.50000 -0.50000 0.2524(11)
C3K C -0.0766(8) 0.3851(8) 0.3190(6)
C3D C -0.1149(8) 0.5766(8) 0.1810(6)
C3O C 0.0766(8) 0.6149(8) 0.3190(6)
H1K H -0.0480(8) 0.2815(8) 0.2939(6)
H2K H -0.0447(8) 0.3987(8) 0.3962(6)
H3K H -0.1887(8) 0.3979(8) 0.3133(6)
H1D H -0.2185(8) 0.5480(8) 0.2061(6)
H2D H -0.1013(8) 0.5447(8) 0.1038(6)
H3D H -0.1021(8) 0.6887(8) 0.1867(6)
H1O H 0.0480(8) 0.7185(8) 0.2939(6)
H2O H 0.0447(8) 0.6013(8) 0.3962(6)
H3O H 0.1887(8) 0.6021(8) 0.3133(6)
Co1* Co 0.00000 0.00000 1.00000
Rb1* Rb 0.00000 0.00000 -0.50000
Rb1A*** Rb -0.50000 -0.50000 1.00000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Rb1 N1 3.112 1_555 1_555
Co1 C1 1.901 1_555 1_555
C1 N1 1.152 1_555 1_555
C2 Co1 1.910 1_555 1_555
N2 Rb1 3.246 1_555 1_555
N3 C3 1.489 1_555 1_555
C3 H1 1.000 1_555 1_555
H2 C3 1.000 1_555 1_555
H3 C3 1.001 1_555 1_555
N1H Rb1 3.112 1_555 1_555
N2D Rb1 3.246 1_555 1_555
N2B Rb1 3.246 1_555 1_555
N2F Rb1 3.246 1_555 1_555
C1H Co1 1.901 1_555 1_555
C2D Co1 1.910 1_555 1_555
C2B Co1 1.910 1_555 1_555
C2F Co1 1.910 1_555 1_555
N2A C2 1.148 1_555 1_555
C2A N2 1.148 1_555 1_555
C1H* N1H 1.152 1_555 1_555
C2E N2D 1.148 1_555 1_555
C2C N2B 1.148 1_555 1_555
C2G N2F 1.148 1_555 1_555
N1H* C1H 1.152 1_555 1_555
N2E C2D 1.148 1_555 1_555
N2C C2B 1.148 1_555 1_555
Rb1A N2A 3.246 1_555 1_555
Co1A C2A 1.910 1_555 1_555
Co1A* C2E 1.910 1_555 1_555
Co1A** C2C 1.910 1_555 1_555
Co1A*** C2G 1.910 1_555 1_555
Rb1A* N2E 3.246 1_555 1_555
Rb1A** N2C 3.246 1_555 1_555
N1A Rb1A 3.112 1_555 1_555
N1I Rb1A 3.112 1_555 1_555
N2E* Rb1A 3.246 1_555 1_555
N2C* Rb1A 3.246 1_555 1_555
N2G Rb1A 3.246 1_555 1_555
C1A Co1A 1.901 1_555 1_555
C1I Co1A 1.901 1_555 1_555
C2E* Co1A 1.910 1_555 1_555
C2C* Co1A 1.910 1_555 1_555
C2G* Co1A 1.910 1_555 1_555
N1A* C1A 1.152 1_555 1_555
N1I* Rb1A* 3.112 1_555 1_555
C3K N3 1.489 1_555 1_555
C3D N3 1.489 1_555 1_555
C3O N3 1.489 1_555 1_555
H1K C3K 1.000 1_555 1_555
H2K C3K 1.000 1_555 1_555
H3K C3K 1.001 1_555 1_555
H1D C3D 1.000 1_555 1_555
H2D C3D 1.000 1_555 1_555
H3D C3D 1.001 1_555 1_555
H1O C3O 1.000 1_555 1_555
H2O C3O 1.000 1_555 1_555
H3O C3O 1.001 1_555 1_555
Co1* C1H* 1.901 1_555 1_555
Rb1* N1H* 3.112 1_555 1_555
Rb1A*** N1A* 3.112 1_555 1_555
C1I N1I* 1.152 1_555 1_555
#END

data_CSD_CIF_VOSJIW
_audit_creation_date 1992-11-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VOSJIW
_database_code_depnum_ccdc_fiz 'CSD 55793'
_chemical_formula_sum 'C46 H100 Li2 N2 O9 Si3'
_chemical_formula_moiety
;
C30 H68 Li1 N2 O1 Si3 1-,C16 H32 Li1 O8 1+
;
_journal_coden_Cambridge 36
_journal_volume 426
_journal_year 1992
_journal_page_first 287
_journal_name_full 'J.Organomet.Chem. '
loop_
_publ_author_name
"B.Tecklenburg"
"U.Klingebiel"
"D.Schmidt-Base"
_chemical_name_systematic
;
Lithium-bis(12-crown-4) 
(di-t-butylsilylbis(di-t-butyl(methyl)silyl)diamide-N,N)tetrahydrofuran-lithiu
m
;
_cell_volume   3241.039
_exptl_special_details
;
Dx reported as 1.1; we calculate 0.95

;
_diffrn_ambient_temperature 153.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0487
_refine_ls_wR_factor_gt 0.0487
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.689(2)
_cell_length_b 15.102(3)
_cell_length_c 16.618(3)
_cell_angle_alpha 81.08(1)
_cell_angle_beta 74.70(1)
_cell_angle_gamma 79.92(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.36
N 0.68
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.2824(1) 0.2397(1) 0.3440(1)
N1 N 0.4075(2) 0.2450(1) 0.3144(1)
Si2 Si 0.5201(1) 0.2508(1) 0.2414(1)
N2 N 0.6059(2) 0.2683(1) 0.2931(1)
Si3 Si 0.7117(1) 0.3049(1) 0.2974(1)
Li1 Li 0.4907(3) 0.2511(3) 0.3935(3)
Li2 Li 0.1213(4) 0.2490(3) -0.0825(3)
C1 C 0.2237(2) 0.2138(2) 0.2600(2)
C2 C 0.2035(2) 0.3540(2) 0.3781(2)
C3 C 0.2555(2) 0.3954(2) 0.4310(2)
C4 C 0.0920(2) 0.3484(2) 0.4274(2)
C5 C 0.1979(2) 0.4208(2) 0.2986(2)
C6 C 0.2456(2) 0.1419(2) 0.4333(2)
C7 C 0.2444(2) 0.1628(2) 0.5207(2)
C8 C 0.1402(2) 0.1145(2) 0.4389(2)
C9 C 0.3246(2) 0.0587(2) 0.4135(2)
C10 C 0.5068(2) 0.3479(2) 0.1497(2)
C11 C 0.6014(2) 0.3521(2) 0.0748(2)
C12 C 0.4154(2) 0.3460(2) 0.1125(2)
C13 C 0.4888(2) 0.4377(2) 0.1871(2)
C14 C 0.5664(2) 0.1351(2) 0.1937(2)
C15 C 0.4839(2) 0.1040(2) 0.1619(2)
C16 C 0.6638(2) 0.1339(2) 0.1228(2)
C17 C 0.5900(2) 0.0635(2) 0.2655(2)
C18 C 0.7849(2) 0.3637(2) 0.1960(2)
C19 C 0.8125(2) 0.2064(2) 0.3272(2)
C20 C 0.9041(2) 0.2370(2) 0.3470(2)
C21 C 0.7645(2) 0.1419(2) 0.4029(2)
C22 C 0.8554(2) 0.1515(2) 0.2520(2)
C23 C 0.6852(2) 0.3967(2) 0.3747(2)
C24 C 0.5856(2) 0.4582(2) 0.3675(2)
C25 C 0.6721(3) 0.3560(2) 0.4672(2)
C26 C 0.7697(3) 0.4582(2) 0.3556(2)
O1 O 0.4729(1) 0.2307(1) 0.5167(1)
C27 C 0.5022(2) 0.1477(2) 0.5649(2)
C28 C 0.5286(4) 0.1749(3) 0.6382(3)
C29 C 0.4796(3) 0.2712(2) 0.6463(2)
C30 C 0.4267(2) 0.2962(2) 0.5750(2)
O2 O -0.0451(1) 0.3141(2) -0.0746(1)
C31 C -0.0702(3) 0.3564(3) -0.1515(2)
C32 C 0.0197(3) 0.4026(2) -0.2000(2)
O3 O 0.1121(2) 0.3421(1) -0.2122(1)
C33 C 0.1283(3) 0.2892(2) -0.2791(2)
C34 C 0.2082(3) 0.2114(2) -0.2652(2)
O4 O 0.1764(2) 0.1597(1) -0.1860(1)
C35 C 0.1142(3) 0.0944(2) -0.1888(2)
C36 C 0.0717(3) 0.0583(2) -0.0993(2)
O5 O 0.0183(2) 0.1294(2) -0.0504(1)
C37 C -0.0821(3) 0.1605(3) -0.0600(2)
C38 C -0.1131(2) 0.2513(3) -0.0280(2)
O6 O 0.2950(2) 0.2849(1) -0.1316(1)
C39 C 0.3690(2) 0.2297(2) -0.0926(2)
C40 C 0.3401(2) 0.1355(2) -0.0742(2)
O7 O 0.2386(2) 0.1339(1) -0.0247(1)
C41 C 0.2268(2) 0.1383(2) 0.0624(2)
C42 C 0.1148(2) 0.1563(2) 0.0999(2)
O8 O 0.0713(2) 0.2413(1) 0.0630(1)
C43 C 0.0838(2) 0.3170(2) 0.0990(2)
C44 C 0.0620(3) 0.3990(2) 0.0391(2)
O9 O 0.1278(2) 0.3921(1) -0.0428(1)
C45 C 0.2286(3) 0.4113(2) -0.0507(2)
C46 C 0.2925(3) 0.3799(2) -0.1313(2)
O10 O 0.9261(2) 0.1680(1) 0.6800(1)
C47 C 0.9048(3) 0.0766(2) 0.6917(3)
C48 C 0.7972(3) 0.0664(2) 0.7431(2)
O11 O 0.7916(2) 0.0778(1) 0.8269(2)
C49 C 0.6904(3) 0.1028(2) 0.8749(2)
C50 C 0.6611(3) 0.2039(2) 0.8723(2)
O12 O 0.6399(2) 0.2387(1) 0.7948(1)
C51 C 0.6339(3) 0.3356(2) 0.7786(2)
C52 C 0.7030(3) 0.3609(2) 0.6955(2)
O13 O 0.8052(2) 0.3417(1) 0.7038(1)
C53 C 0.8776(2) 0.3193(2) 0.6276(2)
C54 C 0.8858(3) 0.2235(2) 0.6155(2)
H1 H 0.23760 0.26000 0.20980
H2 H 0.25460 0.15220 0.24330
H3 H 0.14820 0.21550 0.28270
H4 H 0.21390 0.45390 0.44790
H5 H 0.26140 0.35270 0.48250
H6 H 0.32530 0.40670 0.39750
H7 H 0.05760 0.40990 0.44220
H8 H 0.05480 0.32590 0.39210
H9 H 0.09110 0.30580 0.48000
H10 H 0.15750 0.47980 0.31530
H11 H 0.26860 0.43070 0.26630
H12 H 0.16390 0.39520 0.26290
H13 H 0.22500 0.11010 0.56300
H14 H 0.31390 0.17440 0.52130
H15 H 0.19350 0.21770 0.53520
H16 H 0.12580 0.06450 0.48560
H17 H 0.08600 0.16780 0.45020
H18 H 0.14070 0.09340 0.38470
H19 H 0.30770 0.00750 0.45830
H20 H 0.32410 0.04120 0.35800
H21 H 0.39410 0.07280 0.41120
H22 H 0.58670 0.40360 0.03200
H23 H 0.66110 0.36150 0.09490
H24 H 0.61760 0.29410 0.04900
H25 H 0.41300 0.39680 0.06640
H26 H 0.42350 0.28700 0.08960
H27 H 0.35050 0.35280 0.15750
H28 H 0.48150 0.48920 0.14240
H29 H 0.42490 0.44040 0.23330
H30 H 0.54820 0.44210 0.21000
H31 H 0.51130 0.04510 0.13830
H32 H 0.42250 0.09620 0.20950
H33 H 0.46410 0.15060 0.11700
H34 H 0.68200 0.07290 0.10220
H35 H 0.65210 0.18100 0.07560
H36 H 0.72100 0.14680 0.14420
H37 H 0.61400 0.00320 0.24390
H38 H 0.64470 0.08100 0.28710
H39 H 0.52670 0.05990 0.31190
H40 H 0.80290 0.32240 0.15110
H41 H 0.74160 0.42020 0.17860
H42 H 0.84900 0.37960 0.20470
H43 H 0.95210 0.18260 0.36170
H44 H 0.94050 0.27450 0.29670
H45 H 0.87940 0.27370 0.39540
H46 H 0.81860 0.09220 0.41630
H47 H 0.73390 0.17620 0.45260
H48 H 0.71000 0.11520 0.38890
H49 H 0.90760 0.10020 0.26590
H50 H 0.79860 0.12690 0.23930
H51 H 0.88800 0.19140 0.20190
H52 H 0.57090 0.50560 0.40670
H53 H 0.59270 0.48800 0.30860
H54 H 0.52810 0.42130 0.38270
H55 H 0.65880 0.40580 0.50350
H56 H 0.61310 0.32070 0.48410
H57 H 0.73590 0.31490 0.47400
H58 H 0.75130 0.50330 0.39720
H59 H 0.83640 0.42030 0.35950
H60 H 0.77620 0.49080 0.29770
H61 H 0.56270 0.11120 0.53080
H62 H 0.44460 0.11080 0.58400
H63 H 0.60450 0.16990 0.62900
H64 H 0.50170 0.13490 0.69050
H65 H 0.53240 0.31140 0.64070
H66 H 0.42910 0.27630 0.70180
H67 H 0.35160 0.29370 0.59620
H68 H 0.43690 0.35880 0.54740
H69 H -0.13370 0.40150 -0.13970
H70 H -0.08160 0.31020 -0.18380
H71 H 0.02570 0.45240 -0.16910
H72 H 0.00790 0.43030 -0.25590
H73 H 0.15220 0.32570 -0.33420
H74 H 0.06360 0.26700 -0.27880
H75 H 0.27310 0.23470 -0.26770
H76 H 0.22220 0.17160 -0.31100
H77 H 0.15590 0.04450 -0.22140
H78 H 0.05760 0.12320 -0.21600
H79 H 0.12890 0.02510 -0.07460
H80 H 0.02400 0.01440 -0.09750
H81 H -0.12980 0.11740 -0.02710
H82 H -0.08340 0.16600 -0.12040
H83 H -0.18440 0.27560 -0.03270
H84 H -0.11250 0.24460 0.03270
H85 H 0.36880 0.25300 -0.03950
H86 H 0.43890 0.22950 -0.13100
H87 H 0.38840 0.09530 -0.04390
H88 H 0.34700 0.11110 -0.12840
H89 H 0.26160 0.18810 0.07040
H90 H 0.25710 0.07990 0.08930
H91 H 0.10230 0.15730 0.16190
H92 H 0.08090 0.10650 0.09060
H93 H 0.15510 0.31120 0.10590
H94 H 0.03490 0.32140 0.15520
H95 H 0.07170 0.45420 0.06070
H96 H 0.01090 0.40580 0.03560
H97 H 0.25620 0.37860 -0.00250
H98 H 0.22790 0.47780 -0.05140
H99 H 0.26420 0.41370 -0.17880
H100 H 0.36380 0.39350 -0.14020
H101 H 0.95490 0.03670 0.72050
H102 H 0.91450 0.05580 0.63550
H103 H 0.78110 0.00500 0.74030
H104 H 0.74660 0.11290 0.72060
H105 H 0.68490 0.07580 0.93460
H106 H 0.64130 0.07720 0.85290
H107 H 0.71840 0.23190 0.88030
H108 H 0.59940 0.21860 0.91870
H109 H 0.65420 0.35950 0.82380
H110 H 0.56190 0.36320 0.77870
H111 H 0.68610 0.42670 0.67700
H112 H 0.69410 0.32540 0.65240
H113 H 0.94630 0.33270 0.62860
H114 H 0.85640 0.35830 0.57890
H115 H 0.81680 0.20850 0.61750
H116 H 0.93180 0.21200 0.55930
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 N1 1.665 1_555 1_555
N1 Si2 1.698 1_555 1_555
Si2 N2 1.703 1_555 1_555
N2 Si3 1.660 1_555 1_555
Si3 C18 1.894 1_555 1_555
Li1 N1 1.974 1_555 1_555
Li2 O2 2.296 1_555 1_555
C1 Si1 1.902 1_555 1_555
C2 Si1 1.948 1_555 1_555
C3 C2 1.525 1_555 1_555
C4 C2 1.540 1_555 1_555
C5 C2 1.543 1_555 1_555
C6 Si1 1.955 1_555 1_555
C7 C6 1.529 1_555 1_555
C8 C6 1.545 1_555 1_555
C9 C6 1.524 1_555 1_555
C10 Si2 1.966 1_555 1_555
C11 C10 1.544 1_555 1_555
C12 C10 1.541 1_555 1_555
C13 C10 1.533 1_555 1_555
C14 Si2 1.965 1_555 1_555
C15 C14 1.534 1_555 1_555
C16 C14 1.528 1_555 1_555
C17 C14 1.542 1_555 1_555
C18 H40 1.000 1_555 1_555
C19 Si3 1.943 1_555 1_555
C20 C19 1.537 1_555 1_555
C21 C19 1.540 1_555 1_555
C22 C19 1.535 1_555 1_555
C23 Si3 1.958 1_555 1_555
C24 C23 1.531 1_555 1_555
C25 C23 1.540 1_555 1_555
C26 C23 1.547 1_555 1_555
O1 Li1 1.978 1_555 1_555
C27 O1 1.434 1_555 1_555
C28 C27 1.491 1_555 1_555
C29 C28 1.502 1_555 1_555
C30 O1 1.439 1_555 1_555
O2 C31 1.436 1_555 1_555
C31 C32 1.501 1_555 1_555
C32 O3 1.412 1_555 1_555
O3 Li2 2.404 1_555 1_555
C33 O3 1.417 1_555 1_555
C34 C33 1.493 1_555 1_555
O4 Li2 2.242 1_555 1_555
C35 O4 1.424 1_555 1_555
C36 C35 1.500 1_555 1_555
O5 Li2 2.394 1_555 1_555
C37 O5 1.415 1_555 1_555
C38 O2 1.438 1_555 1_555
O6 Li2 2.430 1_555 1_555
C39 O6 1.423 1_555 1_555
C40 C39 1.507 1_555 1_555
O7 Li2 2.417 1_555 1_555
C41 O7 1.424 1_555 1_555
C42 C41 1.488 1_555 1_555
O8 Li2 2.323 1_555 1_555
C43 O8 1.424 1_555 1_555
C44 C43 1.503 1_555 1_555
O9 Li2 2.378 1_555 1_555
C45 O9 1.428 1_555 1_555
C46 O6 1.430 1_555 1_555
O10 C47 1.434 1_555 1_555
C47 C48 1.516 1_555 1_555
C48 O11 1.410 1_555 1_555
O11 C49 1.423 1_555 1_555
C49 C50 1.506 1_555 1_555
C50 O12 1.398 1_555 1_555
O12 C51 1.438 1_555 1_555
C51 C52 1.490 1_555 1_555
C52 O13 1.417 1_555 1_555
O13 C53 1.433 1_555 1_555
C53 C54 1.472 1_555 1_555
C54 O10 1.424 1_555 1_555
H1 C1 1.001 1_555 1_555
H2 C1 1.001 1_555 1_555
H3 C1 1.000 1_555 1_555
H4 C3 1.000 1_555 1_555
H5 C3 1.001 1_555 1_555
H6 C3 0.999 1_555 1_555
H7 C4 1.001 1_555 1_555
H8 C4 0.999 1_555 1_555
H9 C4 1.000 1_555 1_555
H10 C5 1.000 1_555 1_555
H11 C5 0.999 1_555 1_555
H12 C5 0.999 1_555 1_555
H13 C7 1.000 1_555 1_555
H14 C7 1.000 1_555 1_555
H15 C7 1.001 1_555 1_555
H16 C8 1.000 1_555 1_555
H17 C8 0.999 1_555 1_555
H18 C8 0.999 1_555 1_555
H19 C9 0.999 1_555 1_555
H20 C9 1.000 1_555 1_555
H21 C9 1.001 1_555 1_555
H22 C11 1.000 1_555 1_555
H23 C11 0.999 1_555 1_555
H24 C11 0.999 1_555 1_555
H25 C12 0.999 1_555 1_555
H26 C12 1.000 1_555 1_555
H27 C12 1.000 1_555 1_555
H28 C13 1.000 1_555 1_555
H29 C13 1.000 1_555 1_555
H30 C13 1.000 1_555 1_555
H31 C15 1.000 1_555 1_555
H32 C15 1.000 1_555 1_555
H33 C15 1.001 1_555 1_555
H34 C16 1.000 1_555 1_555
H35 C16 1.000 1_555 1_555
H36 C16 1.000 1_555 1_555
H37 C17 1.000 1_555 1_555
H38 C17 1.000 1_555 1_555
H39 C17 1.000 1_555 1_555
H41 C18 1.000 1_555 1_555
H42 C18 1.000 1_555 1_555
H43 C20 1.000 1_555 1_555
H44 C20 1.000 1_555 1_555
H45 C20 0.999 1_555 1_555
H46 C21 1.001 1_555 1_555
H47 C21 1.000 1_555 1_555
H48 C21 1.000 1_555 1_555
H49 C22 1.001 1_555 1_555
H50 C22 1.000 1_555 1_555
H51 C22 0.999 1_555 1_555
H52 C24 1.001 1_555 1_555
H53 C24 0.999 1_555 1_555
H54 C24 0.999 1_555 1_555
H55 C25 0.999 1_555 1_555
H56 C25 1.000 1_555 1_555
H57 C25 1.001 1_555 1_555
H58 C26 1.000 1_555 1_555
H59 C26 1.001 1_555 1_555
H60 C26 1.000 1_555 1_555
H61 C27 1.000 1_555 1_555
H62 C27 1.000 1_555 1_555
H63 C28 1.000 1_555 1_555
H64 C28 1.001 1_555 1_555
H65 C29 1.000 1_555 1_555
H66 C29 1.001 1_555 1_555
H67 C30 1.000 1_555 1_555
H68 C30 1.001 1_555 1_555
H69 C31 1.001 1_555 1_555
H70 C31 0.999 1_555 1_555
H71 C32 1.000 1_555 1_555
H72 C32 1.000 1_555 1_555
H73 C33 0.999 1_555 1_555
H74 C33 0.999 1_555 1_555
H75 C34 1.000 1_555 1_555
H76 C34 1.001 1_555 1_555
H77 C35 1.000 1_555 1_555
H78 C35 1.000 1_555 1_555
H79 C36 1.001 1_555 1_555
H80 C36 1.001 1_555 1_555
H81 C37 0.999 1_555 1_555
H82 C37 0.999 1_555 1_555
H83 C38 1.000 1_555 1_555
H84 C38 1.000 1_555 1_555
H85 C39 0.999 1_555 1_555
H86 C39 1.000 1_555 1_555
H87 C40 1.000 1_555 1_555
H88 C40 1.001 1_555 1_555
H89 C41 1.000 1_555 1_555
H90 C41 0.999 1_555 1_555
H91 C42 1.001 1_555 1_555
H92 C42 1.000 1_555 1_555
H93 C43 1.000 1_555 1_555
H94 C43 0.999 1_555 1_555
H95 C44 0.999 1_555 1_555
H96 C44 0.705 1_555 1_555
H97 C45 1.000 1_555 1_555
H98 C45 1.001 1_555 1_555
H99 C46 1.000 1_555 1_555
H100 C46 1.001 1_555 1_555
H101 C47 1.001 1_555 1_555
H102 C47 1.000 1_555 1_555
H103 C48 1.000 1_555 1_555
H104 C48 0.999 1_555 1_555
H105 C49 1.001 1_555 1_555
H106 C49 1.000 1_555 1_555
H107 C50 1.000 1_555 1_555
H108 C50 1.000 1_555 1_555
H109 C51 1.001 1_555 1_555
H110 C51 1.000 1_555 1_555
H111 C52 0.999 1_555 1_555
H112 C52 1.002 1_555 1_555
H113 C53 1.001 1_555 1_555
H114 C53 1.001 1_555 1_555
H115 C54 1.000 1_555 1_555
H116 C54 1.000 1_555 1_555
Si2 Li1 2.453 1_555 1_555
N2 Li1 1.990 1_555 1_555
C29 C30 1.513 1_555 1_555
C34 O4 1.425 1_555 1_555
C36 O5 1.425 1_555 1_555
C37 C38 1.499 1_555 1_555
C40 O7 1.418 1_555 1_555
C42 O8 1.435 1_555 1_555
C44 O9 1.428 1_555 1_555
C45 C46 1.489 1_555 1_555
#END

data_CSD_CIF_WELBEV
_audit_creation_date 2006-11-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WELBEV
_database_code_depnum_ccdc_archive 'CCDC 619432'
_chemical_formula_sum 'C162 H198 K2 N10 O8 Th2'
_chemical_formula_moiety
;
C16 H40 K1 O8 1+,C122 H102 K1 N10 Th2 1-,4(C6 H14)
;
_journal_coden_Cambridge 579
_journal_volume 25
_journal_year 2006
_journal_page_first 3856
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"A.Arunachalampillai"
"P.Crewdson"
"I.Korobkov"
"S.Gambarotta"
_chemical_name_systematic
;
tetrakis(Dimethoxyethane)-potassium 
bis(μ₂-η⁵,η²-2,5-bis(2-pyrrolyl(diphenyl)methyl)-N-methylpyrrolide)-(
μ₂-η⁵,η⁵-7-(2-pyrrolyl)-7,7-diphenyl-2-azahepta-3,5-dien-2-yl)-potass
ium-di-thorium hexane solvate
;
_cell_volume  13414.805
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.444
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 208
_refine_special_details
;
The four dimethoxyethane ligands and the hexane solvent molecules have been 
removed using SQUEEZE/PLATON.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0768
_refine_ls_wR_factor_gt 0.0768
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2+x,1/2+y,z
3 -x,y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 -1/2-x,-1/2-y,-z
7 x,-y,-1/2+z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 17.67(7)
_cell_length_b 29.83(14)
_cell_length_c 25.61(15)
_cell_angle_alpha 90
_cell_angle_beta 96.4(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.82
H 0.23
K 2.27
N 0.68
Th 1.99
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Th1 Th 0.72261(2) 0.526097(19) 0.664354(18)
K1 K 1.00000 0.57425(18) 0.75000
K2 K 0.50000 0.77389(19) 0.75000
N1 N 0.6996(5) 0.4508(3) 0.7017(4)
N2 N 0.7511(5) 0.4531(4) 0.5920(3)
N3 N 0.8384(5) 0.5461(4) 0.6240(4)
N4 N 0.6369(7) 0.5807(5) 0.6241(4)
N5 N 0.8253(5) 0.5264(4) 0.7392(4)
C1 C 0.7216(8) 0.4436(6) 0.7546(5)
H1 H 0.73930 0.46590 0.77890
C2 C 0.7138(8) 0.3993(6) 0.7663(5)
H2 H 0.72350 0.38620 0.79970
C3 C 0.6883(7) 0.3765(5) 0.7186(5)
H3 H 0.67950 0.34570 0.71340
C4 C 0.6796(6) 0.4113(4) 0.6811(4)
C5 C 0.6426(6) 0.4085(5) 0.6244(4)
C6 C 0.6740(7) 0.4461(5) 0.5953(4)
C7 C 0.6364(7) 0.4776(5) 0.5647(5)
H4 H 0.58330 0.48200 0.56040
C8 C 0.6898(7) 0.5028(5) 0.5405(4)
H5 H 0.67860 0.52650 0.51670
C9 C 0.7603(6) 0.4870(4) 0.5573(4)
C10 C 0.8130(7) 0.4259(5) 0.6181(5)
H6 H 0.82400 0.40140 0.59520
H7 H 0.79790 0.41390 0.65060
H8 H 0.85810 0.44430 0.62580
C11 C 0.8380(7) 0.5008(4) 0.5408(4)
C12 C 0.8809(7) 0.5278(5) 0.5865(4)
C13 C 0.9471(7) 0.5503(5) 0.5867(5)
H9 H 0.98520 0.54460 0.56480
C14 C 0.9489(7) 0.5838(5) 0.6258(5)
H10 H 0.98830 0.60450 0.63490
C15 C 0.8821(8) 0.5803(5) 0.6475(5)
H11 H 0.86800 0.59850 0.67470
C16 C 0.5242(7) 0.4358(5) 0.6635(5)
H12 H 0.55640 0.44550 0.69300
C17 C 0.4465(7) 0.4418(5) 0.6615(6)
H13 H 0.42560 0.45290 0.69110
C18 C 0.3988(7) 0.4316(5) 0.6161(6)
H14 H 0.34670 0.43890 0.61320
C19 C 0.4299(9) 0.4106(6) 0.5754(5)
H15 H 0.39850 0.40040 0.54570
C20 C 0.5068(7) 0.4050(5) 0.5791(5)
H16 H 0.52810 0.39310 0.55010
C21 C 0.5543(6) 0.4157(5) 0.6226(5)
C22 C 0.6239(8) 0.3228(6) 0.6188(5)
H17 H 0.59640 0.32440 0.64810
C23 C 0.6333(9) 0.2830(6) 0.5967(6)
H18 H 0.61400 0.25760 0.61250
C24 C 0.6688(8) 0.2768(5) 0.5531(6)
H19 H 0.67370 0.24830 0.53820
C25 C 0.6964(8) 0.3139(6) 0.5323(6)
H20 H 0.72060 0.31080 0.50150
C26 C 0.6912(7) 0.3576(6) 0.5541(5)
H21 H 0.71230 0.38250 0.53850
C27 C 0.6538(7) 0.3627(5) 0.5998(5)
C28 C 0.8375(7) 0.4303(5) 0.4914(5)
H22 H 0.78640 0.43650 0.47930
C29 C 0.8685(8) 0.3918(5) 0.4761(5)
H23 H 0.83920 0.37230 0.45310
C30 C 0.9442(9) 0.3804(7) 0.4943(6)
H24 H 0.96580 0.35360 0.48370
C31 C 0.9856(8) 0.4093(6) 0.5275(6)
H25 H 1.03610 0.40210 0.54030
C32 C 0.9528(8) 0.4503(5) 0.5431(5)
H26 H 0.98100 0.47030 0.56590
C33 C 0.8769(6) 0.4600(4) 0.5231(4)
C34 C 0.8326(7) 0.5266(5) 0.4438(5)
H27 H 0.84820 0.49770 0.43520
C35 C 0.8203(7) 0.5592(6) 0.4045(6)
H28 H 0.82620 0.55180 0.36950
C36 C 0.7999(8) 0.6012(6) 0.4167(5)
H29 H 0.79180 0.62320 0.39040
C37 C 0.7909(7) 0.6116(5) 0.4679(5)
H30 H 0.77610 0.64080 0.47640
C38 C 0.8030(7) 0.5805(5) 0.5063(5)
H31 H 0.79840 0.58900 0.54110
C39 C 0.8218(6) 0.5369(5) 0.4965(5)
C40 C 0.6215(9) 0.6039(6) 0.5745(5)
H32 H 0.57850 0.62400 0.57590
H33 H 0.60960 0.58220 0.54660
H34 H 0.66590 0.62110 0.56770
C41 C 0.5765(8) 0.5635(5) 0.6435(6)
H35 H 0.54250 0.54640 0.61740
C42 C 0.5747(7) 0.5492(5) 0.6934(5)
H36 H 0.54030 0.52370 0.69790
C43 C 0.6289(7) 0.5604(5) 0.7396(5)
H37 H 0.62500 0.53790 0.76760
C44 C 0.7028(6) 0.5718(5) 0.7378(4)
C45 C 0.7591(7) 0.5850(5) 0.7840(5)
C46 C 0.8176(7) 0.5474(5) 0.7847(5)
C47 C 0.8725(7) 0.5338(5) 0.8240(5)
H38 H 0.87170 0.53850 0.86230
C48 C 0.9159(7) 0.5017(5) 0.7999(5)
H39 H 0.94240 0.47670 0.81980
C49 C 0.8848(7) 0.4972(5) 0.7487(5)
H40 H 0.88910 0.46940 0.72820
C50 C 0.7022(7) 0.5492(5) 0.8611(5)
H41 H 0.71880 0.52130 0.84960
C51 C 0.6598(7) 0.5500(7) 0.9046(5)
H42 H 0.64790 0.52320 0.92110
C52 C 0.6363(8) 0.5900(6) 0.9223(5)
H43 H 0.60860 0.59140 0.95150
C53 C 0.6537(8) 0.6281(7) 0.8967(6)
H44 H 0.63810 0.65600 0.90910
C54 C 0.6945(8) 0.6271(7) 0.8522(6)
H45 H 0.70380 0.65380 0.83450
C55 C 0.7204(7) 0.5870(6) 0.8348(5)
C56 C 0.8593(10) 0.6404(5) 0.8114(7)
H46 H 0.87160 0.62280 0.84160
C57 C 0.9012(10) 0.6780(6) 0.8033(8)
H47 H 0.93950 0.68720 0.82950
C58 C 0.8887(10) 0.7018(8) 0.7592(11)
H48 H 0.91960 0.72630 0.75270
C59 C 0.8280(13) 0.6888(7) 0.7230(8)
H49 H 0.81640 0.70600 0.69240
C60 C 0.7854(9) 0.6524(6) 0.7305(6)
H50 H 0.74610 0.64390 0.70460
C61 C 0.7988(7) 0.6282(5) 0.7748(6)
Th1B Th 1.27739(2) 0.526097(19) 0.835646(18)
N1B N 1.3004(5) 0.4508(3) 0.7983(4)
N2B N 1.2489(5) 0.4531(4) 0.9080(3)
N3B N 1.1616(5) 0.5461(4) 0.8760(4)
N4B N 1.3631(7) 0.5807(5) 0.8759(4)
N5B N 1.1747(5) 0.5264(4) 0.7608(4)
C1B C 1.2784(8) 0.4436(6) 0.7454(5)
H1B H 1.26070 0.46590 0.72110
C2B C 1.2862(8) 0.3993(6) 0.7337(5)
H2B H 1.27650 0.38620 0.70030
C3B C 1.3117(7) 0.3765(5) 0.7814(5)
H3B H 1.32050 0.34570 0.78660
C4B C 1.3204(6) 0.4113(4) 0.8189(4)
C5B C 1.3574(6) 0.4085(5) 0.8756(4)
C6B C 1.3260(7) 0.4461(5) 0.9047(4)
C7B C 1.3636(7) 0.4776(5) 0.9353(5)
H4B H 1.41670 0.48200 0.93960
C8B C 1.3102(7) 0.5028(5) 0.9595(4)
H5B H 1.32140 0.52650 0.98330
C9B C 1.2397(6) 0.4870(4) 0.9427(4)
C10B C 1.1870(7) 0.4259(5) 0.8819(5)
H6B H 1.17600 0.40140 0.90480
H7B H 1.20210 0.41390 0.84940
H8B H 1.14190 0.44430 0.87420
C11B C 1.1620(7) 0.5008(4) 0.9592(4)
C12B C 1.1191(7) 0.5278(5) 0.9135(4)
C13B C 1.0529(7) 0.5503(5) 0.9133(5)
H9B H 1.01480 0.54460 0.93520
C14B C 1.0511(7) 0.5838(5) 0.8742(5)
H10B H 1.01170 0.60450 0.86510
C15B C 1.1179(8) 0.5803(5) 0.8525(5)
H11B H 1.13200 0.59850 0.82530
C16B C 1.4758(7) 0.4358(5) 0.8365(5)
H12B H 1.44360 0.44550 0.80700
C17B C 1.5535(7) 0.4418(5) 0.8385(6)
H13B H 1.57440 0.45290 0.80890
C18B C 1.6012(7) 0.4316(5) 0.8839(6)
H14B H 1.65330 0.43890 0.88680
C19B C 1.5701(9) 0.4106(6) 0.9246(5)
H15B H 1.60150 0.40040 0.95430
C20B C 1.4932(7) 0.4050(5) 0.9209(5)
H16B H 1.47190 0.39310 0.94990
C21B C 1.4457(6) 0.4157(5) 0.8774(5)
C22B C 1.3761(8) 0.3228(6) 0.8812(5)
H17B H 1.40360 0.32440 0.85190
C23B C 1.3667(9) 0.2830(6) 0.9033(6)
H18B H 1.38600 0.25760 0.88750
C24B C 1.3312(8) 0.2768(5) 0.9469(6)
H19B H 1.32630 0.24830 0.96180
C25B C 1.3036(8) 0.3139(6) 0.9677(6)
H20B H 1.27940 0.31080 0.99850
C26B C 1.3088(7) 0.3576(6) 0.9459(5)
H21B H 1.28770 0.38250 0.96150
C27B C 1.3462(7) 0.3627(5) 0.9002(5)
C28B C 1.1625(7) 0.4303(5) 1.0086(5)
H22B H 1.21360 0.43650 1.02070
C29B C 1.1315(8) 0.3918(5) 1.0239(5)
H23B H 1.16080 0.37230 1.04690
C30B C 1.0558(9) 0.3804(7) 1.0057(6)
H24B H 1.03420 0.35360 1.01630
C31B C 1.0144(8) 0.4093(6) 0.9725(6)
H25B H 0.96390 0.40210 0.95970
C32B C 1.0472(8) 0.4503(5) 0.9569(5)
H26B H 1.01900 0.47030 0.93410
C33B C 1.1231(6) 0.4600(4) 0.9769(4)
C34B C 1.1674(7) 0.5266(5) 1.0562(5)
H27B H 1.15180 0.49770 1.06480
C35B C 1.1797(7) 0.5592(6) 1.0955(6)
H28B H 1.17380 0.55180 1.13050
C36B C 1.2001(8) 0.6012(6) 1.0833(5)
H29B H 1.20820 0.62320 1.10960
C37B C 1.2091(7) 0.6116(5) 1.0321(5)
H30B H 1.22390 0.64080 1.02360
C38B C 1.1970(7) 0.5805(5) 0.9937(5)
H31B H 1.20160 0.58900 0.95890
C39B C 1.1782(6) 0.5369(5) 1.0035(5)
C40B C 1.3785(9) 0.6039(6) 0.9255(5)
H32B H 1.42150 0.62400 0.92410
H33B H 1.39040 0.58220 0.95340
H34B H 1.33410 0.62110 0.93230
C41B C 1.4235(8) 0.5635(5) 0.8565(6)
H35B H 1.45750 0.54640 0.88260
C42B C 1.4253(7) 0.5492(5) 0.8066(5)
H36B H 1.45970 0.52370 0.80210
C43B C 1.3711(7) 0.5604(5) 0.7604(5)
H37B H 1.37500 0.53790 0.73240
C44B C 1.2972(6) 0.5718(5) 0.7622(4)
C45B C 1.2409(7) 0.5850(5) 0.7160(5)
C46B C 1.1824(7) 0.5474(5) 0.7153(5)
C47B C 1.1275(7) 0.5338(5) 0.6760(5)
H38B H 1.12830 0.53850 0.63770
C48B C 1.0841(7) 0.5017(5) 0.7001(5)
H39B H 1.05760 0.47670 0.68020
C49B C 1.1152(7) 0.4972(5) 0.7513(5)
H40B H 1.11090 0.46940 0.77180
C50B C 1.2978(7) 0.5492(5) 0.6389(5)
H41B H 1.28120 0.52130 0.65040
C51B C 1.3402(7) 0.5500(7) 0.5954(5)
H42B H 1.35210 0.52320 0.57890
C52B C 1.3637(8) 0.5900(6) 0.5777(5)
H43B H 1.39140 0.59140 0.54850
C53B C 1.3463(8) 0.6281(7) 0.6033(6)
H44B H 1.36190 0.65600 0.59090
C54B C 1.3055(8) 0.6271(7) 0.6478(6)
H45B H 1.29620 0.65380 0.66550
C55B C 1.2796(7) 0.5870(6) 0.6652(5)
C56B C 1.1407(10) 0.6404(5) 0.6886(7)
H46B H 1.12840 0.62280 0.65840
C57B C 1.0988(10) 0.6780(6) 0.6967(8)
H47B H 1.06050 0.68720 0.67050
C58B C 1.1113(10) 0.7018(8) 0.7408(11)
H48B H 1.08040 0.72630 0.74730
C59B C 1.1720(13) 0.6888(7) 0.7770(8)
H49B H 1.18360 0.70600 0.80760
C60B C 1.2146(9) 0.6524(6) 0.7695(6)
H50B H 1.25390 0.64390 0.79540
C61B C 1.2012(7) 0.6282(5) 0.7252(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Th1 N1 2.492 1_555 1_555
K1 N5 3.384 1_555 1_555
N1 C1 1.384 1_555 1_555
N2 Th1 2.939 1_555 1_555
N3 Th1 2.466 1_555 1_555
N4 Th1 2.379 1_555 1_555
N5 Th1 2.488 1_555 1_555
C1 H1 0.940 1_555 1_555
C2 C1 1.365 1_555 1_555
H2 C2 0.939 1_555 1_555
C3 C2 1.427 1_555 1_555
H3 C3 0.939 1_555 1_555
C4 N1 1.323 1_555 1_555
C5 C4 1.527 1_555 1_555
C6 Th1 3.037 1_555 1_555
C7 Th1 3.172 1_555 1_555
H4 C7 0.942 1_555 1_555
C8 Th1 3.236 1_555 1_555
H5 C8 0.940 1_555 1_555
C9 Th1 3.119 1_555 1_555
C10 N2 1.462 1_555 1_555
H6 C10 0.970 1_555 1_555
H7 C10 0.970 1_555 1_555
H8 C10 0.970 1_555 1_555
C11 C9 1.537 1_555 1_555
C12 N3 1.395 1_555 1_555
C13 C12 1.348 1_555 1_555
H9 C13 0.939 1_555 1_555
C14 K1 3.221 1_555 1_555
H10 C14 0.940 1_555 1_555
C15 K1 3.169 1_555 1_555
H11 C15 0.938 1_555 1_555
C16 H12 0.939 1_555 1_555
C17 C16 1.380 1_555 1_555
H13 C17 0.940 1_555 1_555
C18 C17 1.392 1_555 1_555
H14 C18 0.941 1_555 1_555
C19 C18 1.382 1_555 1_555
H15 C19 0.941 1_555 1_555
C20 C19 1.362 1_555 1_555
H16 C20 0.939 1_555 1_555
C21 C5 1.571 1_555 1_555
C22 H17 0.940 1_555 1_555
C23 C22 1.334 1_555 1_555
H18 C23 0.941 1_555 1_555
C24 C23 1.353 1_555 1_555
H19 C24 0.940 1_555 1_555
C25 C24 1.343 1_555 1_555
H20 C25 0.943 1_555 1_555
C26 C25 1.425 1_555 1_555
H21 C26 0.940 1_555 1_555
C27 C5 1.527 1_555 1_555
C28 H22 0.940 1_555 1_555
C29 C28 1.349 1_555 1_555
H23 C29 0.941 1_555 1_555
C30 C29 1.408 1_555 1_555
H24 C30 0.939 1_555 1_555
C31 C30 1.365 1_555 1_555
H25 C31 0.941 1_555 1_555
C32 C31 1.429 1_555 1_555
H26 C32 0.938 1_555 1_555
C33 C11 1.493 1_555 1_555
C34 H27 0.939 1_555 1_555
C35 C34 1.399 1_555 1_555
H28 C35 0.940 1_555 1_555
C36 C35 1.350 1_555 1_555
H29 C36 0.940 1_555 1_555
C37 C36 1.374 1_555 1_555
H30 C37 0.942 1_555 1_555
C38 C37 1.352 1_555 1_555
H31 C38 0.939 1_555 1_555
C39 C11 1.567 1_555 1_555
C40 N4 1.446 1_555 1_555
H32 C40 0.972 1_555 1_555
H33 C40 0.970 1_555 1_555
H34 C40 0.969 1_555 1_555
C41 Th1 2.809 1_555 1_555
H35 C41 0.989 1_555 1_555
C42 Th1 2.880 1_555 1_555
H36 C42 0.988 1_555 1_555
C43 Th1 2.866 1_555 1_555
H37 C43 0.990 1_555 1_555
C44 Th1 2.380 1_555 1_555
C45 C44 1.511 1_555 1_555
C46 K1 3.530 1_555 1_555
C47 K1 3.328 1_555 1_555
H38 C47 0.992 1_555 1_555
C48 K1 2.991 1_555 1_555
H39 C48 0.991 1_555 1_555
C49 K1 3.068 1_555 1_555
H40 C49 0.989 1_555 1_555
C50 H41 0.941 1_555 1_555
C51 C50 1.410 1_555 1_555
H42 C51 0.939 1_555 1_555
C52 C51 1.358 1_555 1_555
H43 C52 0.939 1_555 1_555
C53 C52 1.364 1_555 1_555
H44 C53 0.943 1_555 1_555
C54 C53 1.415 1_555 1_555
H45 C54 0.940 1_555 1_555
C55 C45 1.537 1_555 1_555
C56 H46 0.940 1_555 1_555
C57 C56 1.372 1_555 1_555
H47 C57 0.939 1_555 1_555
C58 C57 1.331 1_555 1_555
H48 C58 0.938 1_555 1_555
C59 C58 1.392 1_555 1_555
H49 C59 0.940 1_555 1_555
C60 C59 1.347 1_555 1_555
H50 C60 0.940 1_555 1_555
C61 C45 1.498 1_555 1_555
Th1B N1B 2.492 1_555 1_555
N1B C1B 1.384 1_555 1_555
N2B Th1B 2.939 1_555 1_555
N3B Th1B 2.466 1_555 1_555
N4B Th1B 2.379 1_555 1_555
N5B K1 3.384 1_555 1_555
C1B H1B 0.940 1_555 1_555
C2B C1B 1.365 1_555 1_555
H2B C2B 0.939 1_555 1_555
C3B C2B 1.427 1_555 1_555
H3B C3B 0.939 1_555 1_555
C4B N1B 1.323 1_555 1_555
C5B C4B 1.527 1_555 1_555
C6B Th1B 3.037 1_555 1_555
C7B Th1B 3.172 1_555 1_555
H4B C7B 0.942 1_555 1_555
C8B Th1B 3.236 1_555 1_555
H5B C8B 0.940 1_555 1_555
C9B Th1B 3.119 1_555 1_555
C10B N2B 1.462 1_555 1_555
H6B C10B 0.970 1_555 1_555
H7B C10B 0.970 1_555 1_555
H8B C10B 0.970 1_555 1_555
C11B C9B 1.537 1_555 1_555
C12B N3B 1.395 1_555 1_555
C13B C12B 1.348 1_555 1_555
H9B C13B 0.939 1_555 1_555
C14B K1 3.221 1_555 1_555
H10B C14B 0.940 1_555 1_555
C15B K1 3.169 1_555 1_555
H11B C15B 0.938 1_555 1_555
C16B H12B 0.939 1_555 1_555
C17B C16B 1.380 1_555 1_555
H13B C17B 0.940 1_555 1_555
C18B C17B 1.392 1_555 1_555
H14B C18B 0.941 1_555 1_555
C19B C18B 1.382 1_555 1_555
H15B C19B 0.941 1_555 1_555
C20B C19B 1.362 1_555 1_555
H16B C20B 0.939 1_555 1_555
C21B C5B 1.571 1_555 1_555
C22B H17B 0.940 1_555 1_555
C23B C22B 1.334 1_555 1_555
H18B C23B 0.941 1_555 1_555
C24B C23B 1.353 1_555 1_555
H19B C24B 0.940 1_555 1_555
C25B C24B 1.343 1_555 1_555
H20B C25B 0.943 1_555 1_555
C26B C25B 1.425 1_555 1_555
H21B C26B 0.940 1_555 1_555
C27B C5B 1.527 1_555 1_555
C28B H22B 0.940 1_555 1_555
C29B C28B 1.349 1_555 1_555
H23B C29B 0.941 1_555 1_555
C30B C29B 1.408 1_555 1_555
H24B C30B 0.939 1_555 1_555
C31B C30B 1.365 1_555 1_555
H25B C31B 0.941 1_555 1_555
C32B C31B 1.429 1_555 1_555
H26B C32B 0.938 1_555 1_555
C33B C11B 1.493 1_555 1_555
C34B H27B 0.939 1_555 1_555
C35B C34B 1.399 1_555 1_555
H28B C35B 0.940 1_555 1_555
C36B C35B 1.350 1_555 1_555
H29B C36B 0.940 1_555 1_555
C37B C36B 1.374 1_555 1_555
H30B C37B 0.942 1_555 1_555
C38B C37B 1.352 1_555 1_555
H31B C38B 0.939 1_555 1_555
C39B C11B 1.567 1_555 1_555
C40B N4B 1.446 1_555 1_555
H32B C40B 0.972 1_555 1_555
H33B C40B 0.970 1_555 1_555
H34B C40B 0.969 1_555 1_555
C41B Th1B 2.809 1_555 1_555
H35B C41B 0.989 1_555 1_555
C42B Th1B 2.880 1_555 1_555
H36B C42B 0.988 1_555 1_555
C43B Th1B 2.866 1_555 1_555
H37B C43B 0.990 1_555 1_555
C44B Th1B 2.380 1_555 1_555
C45B C44B 1.511 1_555 1_555
C46B K1 3.530 1_555 1_555
C47B K1 3.328 1_555 1_555
H38B C47B 0.992 1_555 1_555
C48B K1 2.991 1_555 1_555
H39B C48B 0.991 1_555 1_555
C49B K1 3.068 1_555 1_555
H40B C49B 0.989 1_555 1_555
C50B H41B 0.941 1_555 1_555
C51B C50B 1.410 1_555 1_555
H42B C51B 0.939 1_555 1_555
C52B C51B 1.358 1_555 1_555
H43B C52B 0.939 1_555 1_555
C53B C52B 1.364 1_555 1_555
H44B C53B 0.943 1_555 1_555
C54B C53B 1.415 1_555 1_555
H45B C54B 0.940 1_555 1_555
C55B C45B 1.537 1_555 1_555
C56B H46B 0.940 1_555 1_555
C57B C56B 1.372 1_555 1_555
H47B C57B 0.939 1_555 1_555
C58B C57B 1.331 1_555 1_555
H48B C58B 0.938 1_555 1_555
C59B C58B 1.392 1_555 1_555
H49B C59B 0.940 1_555 1_555
C60B C59B 1.347 1_555 1_555
H50B C60B 0.940 1_555 1_555
C61B C45B 1.498 1_555 1_555
N2 C6 1.390 1_555 1_555
N2 C9 1.368 1_555 1_555
N3 C15 1.377 1_555 1_555
N4 C41 1.329 1_555 1_555
N5 C46 1.343 1_555 1_555
N5 C49 1.366 1_555 1_555
C3 C4 1.411 1_555 1_555
C5 C6 1.488 1_555 1_555
C6 C7 1.350 1_555 1_555
C7 C8 1.404 1_555 1_555
C8 C9 1.356 1_555 1_555
C11 C12 1.548 1_555 1_555
C13 C14 1.413 1_555 1_555
C14 C15 1.364 1_555 1_555
C16 C21 1.365 1_555 1_555
C20 C21 1.356 1_555 1_555
C22 C27 1.411 1_555 1_555
C26 C27 1.415 1_555 1_555
C28 C33 1.343 1_555 1_555
C32 C33 1.411 1_555 1_555
C34 C39 1.418 1_555 1_555
C38 C39 1.372 1_555 1_555
C41 C42 1.351 1_555 1_555
C42 C43 1.475 1_555 1_555
C43 C44 1.355 1_555 1_555
C45 C46 1.524 1_555 1_555
C46 C47 1.379 1_555 1_555
C47 C48 1.411 1_555 1_555
C48 C49 1.371 1_555 1_555
C50 C55 1.370 1_555 1_555
C54 C55 1.373 1_555 1_555
C56 C61 1.389 1_555 1_555
C60 C61 1.343 1_555 1_555
Th1B N5B 2.488 1_555 1_555
N2B C6B 1.390 1_555 1_555
N2B C9B 1.368 1_555 1_555
N3B C15B 1.377 1_555 1_555
N4B C41B 1.329 1_555 1_555
N5B C46B 1.343 1_555 1_555
N5B C49B 1.366 1_555 1_555
C3B C4B 1.411 1_555 1_555
C5B C6B 1.488 1_555 1_555
C6B C7B 1.350 1_555 1_555
C7B C8B 1.404 1_555 1_555
C8B C9B 1.356 1_555 1_555
C11B C12B 1.548 1_555 1_555
C13B C14B 1.413 1_555 1_555
C14B C15B 1.364 1_555 1_555
C16B C21B 1.365 1_555 1_555
C20B C21B 1.356 1_555 1_555
C22B C27B 1.411 1_555 1_555
C26B C27B 1.415 1_555 1_555
C28B C33B 1.343 1_555 1_555
C32B C33B 1.411 1_555 1_555
C34B C39B 1.418 1_555 1_555
C38B C39B 1.372 1_555 1_555
C41B C42B 1.351 1_555 1_555
C42B C43B 1.475 1_555 1_555
C43B C44B 1.355 1_555 1_555
C45B C46B 1.524 1_555 1_555
C46B C47B 1.379 1_555 1_555
C47B C48B 1.411 1_555 1_555
C48B C49B 1.371 1_555 1_555
C50B C55B 1.370 1_555 1_555
C54B C55B 1.373 1_555 1_555
C56B C61B 1.389 1_555 1_555
C60B C61B 1.343 1_555 1_555
#END

data_CSD_CIF_WUSXOX
_audit_creation_date 2003-05-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WUSXOX
_database_code_depnum_ccdc_archive 'CCDC 181615'
_chemical_formula_sum 'C72 H106 Li2 N2 O5 P2 Si4'
_chemical_formula_moiety
;
C52 H66 Li1 N2 P2 Si4 1-,C16 H32 Li1 O4 1+,C4 H8 O1
;
_journal_coden_Cambridge 179
_journal_volume 42
_journal_year 2003
_journal_page_first 435
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"S.Ekici"
"M.Nieger"
"R.Glaum"
"E.Niecke"
_chemical_name_systematic
;
tetrakis(tetrahydrofuran)-lithium 
(2,11-di(bis(trimethylsilyl)methylene)-2,11-diphospha-1,3,10,12-tetraphenyl(3.
3)(2,6)pyridinophane-N,N',P,P')-lithium tetrahydrofuran solvate
;
_cell_volume   7320.142
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.15
_exptl_crystal_description 'blocks'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0766
_refine_ls_wR_factor_gt 0.0766
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
_cell_length_a 16.8587(2)
_cell_length_b 20.3906(3)
_cell_length_c 21.2944(3)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.08
N 0.68
O 0.68
P 1.05
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.5720(4) 0.6282(3) 0.4973(3)
N1 N 0.6730(2) 0.56830(16) 0.49392(18)
C1 C 0.7108(3) 0.5648(2) 0.4379(2)
C2 C 0.7921(3) 0.5588(2) 0.4332(3)
H1 H 0.81690 0.55670 0.39330
C3 C 0.8368(3) 0.5560(2) 0.4875(3)
H2 H 0.89290 0.55220 0.48540
C4 C 0.7994(3) 0.5587(2) 0.5441(3)
H3 H 0.82970 0.55600 0.58160
C5 C 0.7170(3) 0.5655(2) 0.5477(2)
C6 C 0.6733(3) 0.5669(2) 0.6098(2)
H4 H 0.71180 0.57880 0.64370
C7 C 0.6383(3) 0.5002(2) 0.6245(2)
C8 C 0.5918(4) 0.4673(3) 0.5829(3)
H5 H 0.58130 0.48570 0.54280
C9 C 0.5595(4) 0.4066(3) 0.5991(3)
H6 H 0.52630 0.38480 0.56970
C10 C 0.5741(4) 0.3774(3) 0.6556(4)
H7 H 0.55270 0.33560 0.66530
C11 C 0.6212(4) 0.4110(3) 0.6985(4)
H8 H 0.63060 0.39290 0.73900
C12 C 0.6545(3) 0.4708(3) 0.6822(3)
H9 H 0.68900 0.49210 0.71100
P1 P 0.58687(7) 0.62863(5) 0.61155(5)
C13 C 0.5356(3) 0.6217(2) 0.6823(2)
Si1 Si 0.57716(11) 0.63588(7) 0.75989(6)
C14 C 0.5606(7) 0.5645(4) 0.8163(3)
H10 H 0.58470 0.57480 0.85700
H11 H 0.58500 0.52480 0.79910
H12 H 0.50350 0.55740 0.82190
C15 C 0.6853(4) 0.6535(3) 0.7639(3)
H13 H 0.70100 0.65950 0.80790
H14 H 0.69700 0.69350 0.74020
H15 H 0.71490 0.61670 0.74590
C16 C 0.5280(5) 0.7091(4) 0.7988(3)
H16 H 0.55100 0.71590 0.84060
H17 H 0.47090 0.70100 0.80280
H18 H 0.53670 0.74840 0.77310
Si2 Si 0.43255(10) 0.60164(9) 0.67223(8)
C17 C 0.4017(4) 0.5877(4) 0.5890(4)
H19 H 0.34530 0.57640 0.58760
H20 H 0.43290 0.55160 0.57110
H21 H 0.41090 0.62770 0.56450
C18 C 0.3633(5) 0.6684(5) 0.7008(4)
H22 H 0.30820 0.65460 0.69440
H23 H 0.37330 0.70880 0.67720
H24 H 0.37250 0.67630 0.74560
C19 C 0.4019(5) 0.5253(5) 0.7146(5)
H25 H 0.34550 0.51690 0.70700
H26 H 0.41100 0.53080 0.75970
H27 H 0.43320 0.48810 0.69920
C20 C 0.6465(3) 0.7079(2) 0.6122(2)
H28 H 0.68690 0.70450 0.64640
C21 C 0.5934(3) 0.7664(2) 0.6269(2)
C22 C 0.5200(3) 0.7746(2) 0.5975(2)
H29 H 0.50150 0.74230 0.56890
C23 C 0.4750(3) 0.8281(3) 0.6094(3)
H30 H 0.42480 0.83230 0.58960
C24 C 0.5005(4) 0.8766(3) 0.6497(3)
H31 H 0.46850 0.91410 0.65740
C25 C 0.5743(5) 0.8699(3) 0.6790(3)
H32 H 0.59390 0.90290 0.70640
C26 C 0.6184(4) 0.8134(2) 0.6671(2)
H33 H 0.66770 0.80770 0.68790
C27 C 0.6906(3) 0.7190(2) 0.5504(2)
C28 C 0.7692(3) 0.7401(2) 0.5508(2)
H34 H 0.79620 0.74700 0.58930
C29 C 0.8073(3) 0.7510(2) 0.4942(3)
H35 H 0.86100 0.76500 0.49310
C30 C 0.7651(3) 0.7409(2) 0.4391(2)
H36 H 0.78990 0.74820 0.39970
C31 C 0.6875(3) 0.7204(2) 0.4415(2)
N2 N 0.6507(2) 0.70917(15) 0.49723(17)
C32 C 0.6405(3) 0.7096(2) 0.3818(2)
H37 H 0.67850 0.70820 0.34580
C33 C 0.5833(3) 0.7657(2) 0.3711(2)
C34 C 0.5233(3) 0.7809(2) 0.4135(2)
H38 H 0.51930 0.75640 0.45130
C35 C 0.4689(3) 0.8311(2) 0.4020(2)
H39 H 0.42820 0.84020 0.43160
C36 C 0.4745(3) 0.8672(3) 0.3481(3)
H40 H 0.43800 0.90160 0.34020
C37 C 0.5330(4) 0.8535(3) 0.3052(3)
H41 H 0.53670 0.87890 0.26790
C38 C 0.5865(4) 0.8035(2) 0.3155(2)
H42 H 0.62600 0.79440 0.28490
P2 P 0.57821(7) 0.63123(5) 0.38003(5)
C39 C 0.5307(3) 0.6266(2) 0.3078(2)
Si3 Si 0.57931(9) 0.62739(6) 0.23173(6)
C40 C 0.6852(3) 0.6553(3) 0.2299(2)
H43 H 0.70490 0.65410 0.18660
H44 H 0.71750 0.62630 0.25620
H45 H 0.68870 0.70030 0.24600
C41 C 0.5289(4) 0.6833(3) 0.1730(3)
H46 H 0.55770 0.68190 0.13310
H47 H 0.52870 0.72830 0.18920
H48 H 0.47420 0.66860 0.16640
C42 C 0.5830(4) 0.5441(3) 0.1918(3)
H49 H 0.60960 0.54820 0.15110
H50 H 0.52890 0.52790 0.18550
H51 H 0.61230 0.51320 0.21840
Si4 Si 0.42313(9) 0.62631(7) 0.31057(6)
C43 C 0.3793(4) 0.5599(3) 0.2574(3)
H52 H 0.32120 0.56120 0.25990
H53 H 0.39820 0.51670 0.27110
H54 H 0.39590 0.56760 0.21400
C44 C 0.3808(4) 0.6103(3) 0.3918(3)
H55 H 0.32270 0.61100 0.38980
H56 H 0.39920 0.64430 0.42080
H57 H 0.39860 0.56730 0.40670
C45 C 0.3740(3) 0.7056(3) 0.2847(3)
H58 H 0.31630 0.70100 0.28770
H59 H 0.38880 0.71510 0.24110
H60 H 0.39160 0.74150 0.31190
C46 C 0.6579(3) 0.5652(2) 0.3801(2)
H61 H 0.69250 0.57270 0.34260
C47 C 0.6202(3) 0.4981(2) 0.3732(2)
C48 C 0.6487(4) 0.4526(3) 0.3312(3)
H62 H 0.69230 0.46320 0.30490
C49 C 0.6128(5) 0.3898(3) 0.3273(3)
H63 H 0.63290 0.35840 0.29850
C50 C 0.5492(4) 0.3740(3) 0.3648(3)
H64 H 0.52640 0.33150 0.36190
C51 C 0.5184(4) 0.4184(3) 0.4062(3)
H65 H 0.47380 0.40750 0.43140
C52 C 0.5540(3) 0.4801(3) 0.4106(3)
H66 H 0.53320 0.51110 0.43960
Li2 Li 0.2336(11) 0.3135(8) 0.4893(9)
O1 O 0.2685(3) 0.22246(19) 0.4985(2)
C53 C 0.2657(6) 0.1797(3) 0.5500(3)
H67 H 0.22340 0.19320 0.57950
H68 H 0.31700 0.18000 0.57260
C54 C 0.2491(6) 0.1134(3) 0.5246(3)
H69 H 0.19150 0.10380 0.52490
H70 H 0.27730 0.07910 0.54870
C55 C 0.2799(5) 0.1180(3) 0.4592(3)
H71 H 0.33700 0.10660 0.45760
H72 H 0.25030 0.08840 0.43080
C56 C 0.2675(5) 0.1859(3) 0.4423(3)
H73 H 0.31010 0.20100 0.41370
H74 H 0.21590 0.19110 0.42070
O2 O 0.2806(5) 0.3634(3) 0.4235(2)
C57 C 0.2969(7) 0.3434(3) 0.3606(3)
H75 H 0.25440 0.31440 0.34480
H76 H 0.34800 0.31950 0.35850
C58 C 0.3008(6) 0.4037(3) 0.3234(3)
H77 H 0.27790 0.39700 0.28100
H78 H 0.35610 0.41920 0.31910
C59 C 0.2529(6) 0.4504(4) 0.3601(3)
H79 H 0.27180 0.49600 0.35410
H80 H 0.19610 0.44780 0.34840
C60 C 0.2655(6) 0.4286(3) 0.4246(3)
H81 H 0.31070 0.45240 0.44340
H82 H 0.21760 0.43750 0.45010
O3 O 0.2580(3) 0.3679(4) 0.5648(2)
C61 C 0.2222(4) 0.3490(6) 0.6204(4)
H83 H 0.19780 0.30510 0.61580
H84 H 0.18030 0.38060 0.63220
C62 C 0.2842(5) 0.3475(8) 0.6680(4)
H85 H 0.27660 0.38370 0.69840
H86 H 0.28280 0.30540 0.69110
C63 C 0.3593(5) 0.3548(8) 0.6358(5)
H87 H 0.38510 0.31170 0.62950
H88 H 0.39560 0.38360 0.65980
C64 C 0.3380(5) 0.3847(7) 0.5755(4)
H89 H 0.34430 0.43290 0.57740
H90 H 0.37220 0.36740 0.54150
O4 O 0.1213(4) 0.3042(4) 0.4805(4)
C65 C 0.0728(5) 0.2580(5) 0.5113(6)
H91 H 0.07820 0.26240 0.55740
H92 H 0.08820 0.21290 0.49910
C66 C -0.0098(5) 0.2716(4) 0.4917(5)
H93 H -0.04820 0.25930 0.52490
H94 H -0.02350 0.24840 0.45240
C67 C -0.0067(6) 0.3441(5) 0.4824(6)
H95 H -0.04640 0.35860 0.45110
H96 H -0.01600 0.36770 0.52240
C68 C 0.0739(5) 0.3547(4) 0.4596(7)
H97 H 0.07420 0.35610 0.41320
H98 H 0.09440 0.39710 0.47550
O5 O 0.0785(7) 0.5282(8) 0.4884(6)
C69 C 0.1282(9) 0.4907(5) 0.5261(6)
H99 H 0.17120 0.47050 0.50100
H100 H 0.09830 0.45570 0.54790
C70 C 0.1602(9) 0.5391(6) 0.5713(5)
H101 H 0.20720 0.52210 0.59410
H102 H 0.11960 0.55380 0.60180
C71 C 0.1815(9) 0.5913(6) 0.5259(6)
H103 H 0.17390 0.63520 0.54490
H104 H 0.23750 0.58690 0.51260
C72 C 0.1283(11) 0.5821(8) 0.4729(6)
H105 H 0.09630 0.62210 0.46570
H106 H 0.15900 0.57250 0.43430
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 N1 2.097 1_555 1_555
N1 C1 1.354 1_555 1_555
C1 C2 1.380 1_555 1_555
C2 H1 0.948 1_555 1_555
C3 C2 1.381 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.361 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 N1 1.366 1_555 1_555
C6 C5 1.514 1_555 1_555
H4 C6 1.001 1_555 1_555
C7 C6 1.515 1_555 1_555
C8 C7 1.360 1_555 1_555
H5 C8 0.949 1_555 1_555
C9 C8 1.396 1_555 1_555
H6 C9 0.950 1_555 1_555
C10 C9 1.365 1_555 1_555
H7 C10 0.948 1_555 1_555
C11 C10 1.391 1_555 1_555
H8 C11 0.951 1_555 1_555
C12 C7 1.394 1_555 1_555
H9 C12 0.950 1_555 1_555
P1 Li1 2.446 1_555 1_555
C13 P1 1.743 1_555 1_555
Si1 C13 1.818 1_555 1_555
C14 Si1 1.908 1_555 1_555
H10 C14 0.980 1_555 1_555
H11 C14 0.979 1_555 1_555
H12 C14 0.981 1_555 1_555
C15 Si1 1.860 1_555 1_555
H13 C15 0.981 1_555 1_555
H14 C15 0.979 1_555 1_555
H15 C15 0.979 1_555 1_555
C16 Si1 1.898 1_555 1_555
H16 C16 0.981 1_555 1_555
H17 C16 0.980 1_555 1_555
H18 C16 0.981 1_555 1_555
Si2 C13 1.798 1_555 1_555
C17 Si2 1.869 1_555 1_555
H19 C17 0.979 1_555 1_555
H20 C17 0.982 1_555 1_555
H21 C17 0.981 1_555 1_555
C18 Si2 1.894 1_555 1_555
H22 C18 0.980 1_555 1_555
H23 C18 0.980 1_555 1_555
H24 C18 0.980 1_555 1_555
C19 Si2 1.872 1_555 1_555
H25 C19 0.980 1_555 1_555
H26 C19 0.979 1_555 1_555
H27 C19 0.980 1_555 1_555
C20 P1 1.904 1_555 1_555
H28 C20 1.000 1_555 1_555
C21 C20 1.524 1_555 1_555
C22 C21 1.397 1_555 1_555
H29 C22 0.950 1_555 1_555
C23 C22 1.353 1_555 1_555
H30 C23 0.949 1_555 1_555
C24 C23 1.378 1_555 1_555
H31 C24 0.950 1_555 1_555
C25 C24 1.399 1_555 1_555
H32 C25 0.950 1_555 1_555
C26 C21 1.352 1_555 1_555
H33 C26 0.949 1_555 1_555
C27 C20 1.528 1_555 1_555
C28 C27 1.393 1_555 1_555
H34 C28 0.948 1_555 1_555
C29 C28 1.384 1_555 1_555
H35 C29 0.950 1_555 1_555
C30 C29 1.388 1_555 1_555
H36 C30 0.949 1_555 1_555
C31 C30 1.374 1_555 1_555
N2 Li1 2.118 1_555 1_555
C32 C31 1.514 1_555 1_555
H37 C32 0.999 1_555 1_555
C33 C32 1.513 1_555 1_555
C34 C33 1.391 1_555 1_555
H38 C34 0.950 1_555 1_555
C35 C34 1.396 1_555 1_555
H39 C35 0.950 1_555 1_555
C36 C35 1.367 1_555 1_555
H40 C36 0.948 1_555 1_555
C37 C36 1.373 1_555 1_555
H41 C37 0.950 1_555 1_555
C38 C33 1.414 1_555 1_555
H42 C38 0.950 1_555 1_555
P2 Li1 2.500 1_555 1_555
C39 P2 1.737 1_555 1_555
Si3 C39 1.815 1_555 1_555
C40 Si3 1.874 1_555 1_555
H43 C40 0.980 1_555 1_555
H44 C40 0.980 1_555 1_555
H45 C40 0.981 1_555 1_555
C41 Si3 1.894 1_555 1_555
H46 C41 0.979 1_555 1_555
H47 C41 0.980 1_555 1_555
H48 C41 0.980 1_555 1_555
C42 Si3 1.900 1_555 1_555
H49 C42 0.979 1_555 1_555
H50 C42 0.979 1_555 1_555
H51 C42 0.981 1_555 1_555
Si4 C39 1.814 1_555 1_555
C43 Si4 1.914 1_555 1_555
H52 C43 0.981 1_555 1_555
H53 C43 0.981 1_555 1_555
H54 C43 0.978 1_555 1_555
C44 Si4 1.899 1_555 1_555
H55 C44 0.981 1_555 1_555
H56 C44 0.979 1_555 1_555
H57 C44 0.980 1_555 1_555
C45 Si4 1.898 1_555 1_555
H58 C45 0.979 1_555 1_555
H59 C45 0.981 1_555 1_555
H60 C45 0.979 1_555 1_555
C46 C1 1.520 1_555 1_555
H61 C46 1.001 1_555 1_555
C47 C46 1.516 1_555 1_555
C48 C47 1.375 1_555 1_555
H62 C48 0.949 1_555 1_555
C49 C48 1.419 1_555 1_555
H63 C49 0.949 1_555 1_555
C50 C49 1.375 1_555 1_555
H64 C50 0.950 1_555 1_555
C51 C50 1.366 1_555 1_555
H65 C51 0.950 1_555 1_555
C52 C47 1.419 1_555 1_555
H66 C52 0.951 1_555 1_555
Li2 O1 1.957 1_555 1_555
O1 C53 1.402 1_555 1_555
C53 H67 0.989 1_555 1_555
H68 C53 0.990 1_555 1_555
C54 C53 1.483 1_555 1_555
H69 C54 0.991 1_555 1_555
H70 C54 0.989 1_555 1_555
C55 C54 1.489 1_555 1_555
H71 C55 0.991 1_555 1_555
H72 C55 0.989 1_555 1_555
C56 O1 1.410 1_555 1_555
H73 C56 0.991 1_555 1_555
H74 C56 0.990 1_555 1_555
O2 Li2 1.904 1_555 1_555
C57 O2 1.427 1_555 1_555
H75 C57 0.988 1_555 1_555
H76 C57 0.991 1_555 1_555
C58 C57 1.464 1_555 1_555
H77 C58 0.991 1_555 1_555
H78 C58 0.989 1_555 1_555
C59 C58 1.473 1_555 1_555
H79 C59 0.991 1_555 1_555
H80 C59 0.991 1_555 1_555
C60 O2 1.354 1_555 1_555
H81 C60 0.988 1_555 1_555
H82 C60 0.990 1_555 1_555
O3 Li2 1.996 1_555 1_555
C61 O3 1.384 1_555 1_555
H83 C61 0.990 1_555 1_555
H84 C61 0.989 1_555 1_555
C62 C61 1.456 1_555 1_555
H85 C62 0.990 1_555 1_555
H86 C62 0.990 1_555 1_555
C63 C62 1.448 1_555 1_555
H87 C63 0.990 1_555 1_555
H88 C63 0.990 1_555 1_555
C64 O3 1.410 1_555 1_555
H89 C64 0.989 1_555 1_555
H90 C64 0.990 1_555 1_555
O4 Li2 1.912 1_555 1_555
C65 O4 1.409 1_555 1_555
H91 C65 0.990 1_555 1_555
H92 C65 0.990 1_555 1_555
C66 C65 1.480 1_555 1_555
H93 C66 0.991 1_555 1_555
H94 C66 0.989 1_555 1_555
C67 C66 1.492 1_555 1_555
H95 C67 0.990 1_555 1_555
H96 C67 0.991 1_555 1_555
C68 O4 1.377 1_555 1_555
H97 C68 0.988 1_555 1_555
H98 C68 0.991 1_555 1_555
O5 C69 1.390 1_555 1_555
C69 H99 0.990 1_555 1_555
H100 C69 0.989 1_555 1_555
C70 C69 1.480 1_555 1_555
H101 C70 0.992 1_555 1_555
H102 C70 0.990 1_555 1_555
C71 C70 1.482 1_555 1_555
H103 C71 0.991 1_555 1_555
H104 C71 0.990 1_555 1_555
C72 O5 1.422 1_555 1_555
H105 C72 0.990 1_555 1_555
H106 C72 0.991 1_555 1_555
C4 C5 1.398 1_555 1_555
C6 P1 1.926 1_555 1_555
C11 C12 1.387 1_555 1_555
C25 C26 1.394 1_555 1_555
C27 N2 1.332 1_555 1_555
C31 N2 1.359 1_555 1_555
C32 P2 1.913 1_555 1_555
C37 C38 1.379 1_555 1_555
P2 C46 1.902 1_555 1_555
C51 C52 1.397 1_555 1_555
C55 C56 1.446 1_555 1_555
C59 C60 1.459 1_555 1_555
C63 C64 1.466 1_555 1_555
C67 C68 1.459 1_555 1_555
C71 C72 1.454 1_555 1_555
#END

data_CSD_CIF_WUSXUD
_audit_creation_date 2003-05-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD WUSXUD
_database_code_depnum_ccdc_archive 'CCDC 181616'
_chemical_formula_sum 'C55 H115 Cl1 Fe1 Li3 N7 P2 Si6'
_chemical_formula_moiety
;
C37 H67 Fe1 Li1 N1 P2 Si6 1-,C12 H32 Li1 N4 1+,0.5(C12 H32 Cl2 Li2 N4)
;
_journal_coden_Cambridge 179
_journal_volume 42
_journal_year 2003
_journal_page_first 435
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"S.Ekici"
"M.Nieger"
"R.Glaum"
"E.Niecke"
_chemical_name_systematic
;
bis(N,N,N',N'-tetramethylethylenediamine)-lithium 
(1,10-bis(bis(trimethylsilyl)methylene)-1,9-bis(trimethylsilyl)-1,10-diphospha
(2)(2,6)pyridino(2)(1,1')-ferrocenophane-N,P,P')-lithium 
bis((μ₂-chloro)-(tetramethylethane-1,2-diamine)-lithium)
;
_cell_volume   3647.287
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.108
_exptl_crystal_description 'blocks'
_diffrn_ambient_temperature 123
_refine_special_details
;
The anion is disordered with atoms refined equally over two positions.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0406
_refine_ls_wR_factor_gt 0.0406
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 13.6549(1)
_cell_length_b 14.6901(2)
_cell_length_c 19.2675(2)
_cell_angle_alpha 102.043(1)
_cell_angle_beta 92.848(1)
_cell_angle_gamma 103.988(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Fe 1.34
Li 1.08
N 0.68
P 1.05
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Li1 Li 0.4823(3) 0.3253(3) 0.2123(2)
Fe1 Fe 0.71008(2) 0.49034(2) 0.354492(17)
P1 P 0.44654(4) 0.45783(4) 0.29017(3)
P2 P 0.63841(4) 0.28104(4) 0.20363(3)
Si1 Si 0.23978(5) 0.32205(5) 0.31241(4)
Si2 Si 0.37509(5) 0.64528(5) 0.34531(4)
Si3 Si 0.36689(5) 0.55023(5) 0.18291(4)
Si4 Si 0.67817(5) 0.29490(5) 0.05682(4)
Si5 Si 0.83987(5) 0.23658(5) 0.14938(4)
Si6 Si 0.50392(5) 0.06393(5) 0.17605(4)
N1 N 0.47465(14) 0.26574(13) 0.29908(10)
C1 C 0.52863(17) 0.20083(16) 0.30477(13)
C2 C 0.53218(18) 0.16498(17) 0.36586(13)
H1 H 0.56630 0.11620 0.36790
C3 C 0.48553(19) 0.20110(18) 0.42362(14)
H2 H 0.48690 0.17700 0.46560
C4 C 0.43686(18) 0.27254(17) 0.41980(13)
H3 H 0.40720 0.29990 0.45990
C5 C 0.43185(17) 0.30386(16) 0.35662(12)
C6 C 0.37830(17) 0.38015(17) 0.34880(13)
H4 H 0.38010 0.42210 0.39720
C7 C 0.2256(2) 0.2785(2) 0.21306(14)
H5 H 0.26960 0.23540 0.19970
H6 H 0.24500 0.33370 0.19100
H7 H 0.15480 0.24370 0.19650
C8 C 0.1971(2) 0.2156(2) 0.35295(16)
H8 H 0.24060 0.17160 0.34070
H9 H 0.12660 0.18200 0.33440
H10 H 0.20190 0.23750 0.40490
C9 C 0.1556(2) 0.4040(2) 0.33680(18)
H11 H 0.16250 0.42720 0.38880
H12 H 0.08490 0.36890 0.32000
H13 H 0.17510 0.45900 0.31450
C10 C 0.38611(18) 0.54481(17) 0.27591(13)
C11 C 0.3546(2) 0.6156(2) 0.43465(14)
H14 H 0.34940 0.67320 0.46910
H15 H 0.41190 0.59350 0.45120
H16 H 0.29170 0.56460 0.43030
C12 C 0.2664(2) 0.6945(2) 0.31959(16)
H17 H 0.26200 0.74860 0.35780
H18 H 0.20280 0.64370 0.31220
H19 H 0.27790 0.71670 0.27540
C13 C 0.4883(2) 0.75402(19) 0.36521(15)
H20 H 0.47520 0.80410 0.40320
H21 H 0.49980 0.77890 0.32210
H22 H 0.54860 0.73540 0.38070
C14 C 0.2300(2) 0.5278(2) 0.14706(15)
H23 H 0.22630 0.53200 0.09690
H24 H 0.20040 0.57630 0.17490
H25 H 0.19220 0.46350 0.15070
C15 C 0.4189(2) 0.4623(2) 0.11920(14)
H26 H 0.40590 0.46930 0.07040
H27 H 0.38580 0.39640 0.12240
H28 H 0.49220 0.47530 0.13160
C16 C 0.4316(3) 0.6707(2) 0.16585(17)
H29 H 0.41870 0.66960 0.11510
H30 H 0.50480 0.68460 0.17900
H31 H 0.40490 0.72080 0.19450
C17 C 0.56493(17) 0.51812(16) 0.34866(12)
C18 C 0.59892(18) 0.51472(18) 0.41931(12)
H32 H 0.56480 0.47180 0.44630
C19 C 0.69223(19) 0.58611(18) 0.44258(13)
H33 H 0.73030 0.59970 0.48780
C20 C 0.71856(19) 0.63339(17) 0.38665(15)
H34 H 0.77700 0.68440 0.38770
C21 C 0.64149(18) 0.59059(17) 0.32874(14)
H35 H 0.64090 0.60750 0.28380
C22 C 0.73578(18) 0.35815(17) 0.35564(13)
H36 H 0.69600 0.31150 0.37740
C23 C 0.81993(18) 0.43417(18) 0.39031(14)
H37 H 0.84690 0.44640 0.43870
C24 C 0.85703(18) 0.48898(19) 0.34010(14)
H38 H 0.91330 0.54400 0.34870
C25 C 0.79461(18) 0.44634(17) 0.27464(14)
H39 H 0.80110 0.46960 0.23220
C26 C 0.72039(17) 0.36291(16) 0.28262(12)
C27 C 0.71556(18) 0.25813(17) 0.13645(12)
C28 C 0.5381(2) 0.2557(2) 0.02695(15)
H40 H 0.52490 0.27850 -0.01600
H41 H 0.50130 0.28290 0.06500
H42 H 0.51510 0.18520 0.01640
C29 C 0.7136(2) 0.4297(2) 0.06548(18)
H43 H 0.69110 0.44400 0.02080
H44 H 0.78740 0.45480 0.07560
H45 H 0.68060 0.46020 0.10450
C30 C 0.7389(3) 0.2445(3) -0.02340(15)
H46 H 0.71660 0.26610 -0.06490
H47 H 0.71860 0.17390 -0.03340
H48 H 0.81290 0.26720 -0.01350
C31 C 0.8561(2) 0.1248(2) 0.08621(15)
H49 H 0.92460 0.11760 0.09610
H50 H 0.84630 0.13100 0.03680
H51 H 0.80590 0.06810 0.09300
C32 C 0.8731(2) 0.2187(2) 0.24038(14)
H52 H 0.94090 0.20760 0.24310
H53 H 0.82340 0.16290 0.24910
H54 H 0.87220 0.27630 0.27650
C33 C 0.9478(2) 0.3375(2) 0.13626(19)
H55 H 1.01230 0.32130 0.14400
H56 H 0.94780 0.39720 0.17040
H57 H 0.93900 0.34650 0.08750
C34 C 0.58720(18) 0.17251(16) 0.24292(13)
H58 H 0.64650 0.15290 0.26190
C35 C 0.5740(2) 0.0176(2) 0.10232(16)
H59 H 0.63380 0.00200 0.12220
H60 H 0.59560 0.06680 0.07490
H61 H 0.52970 -0.04060 0.07090
C36 C 0.3895(2) 0.0941(2) 0.13954(18)
H62 H 0.35320 0.11850 0.17900
H63 H 0.34470 0.03620 0.10820
H64 H 0.41060 0.14360 0.11220
C37 C 0.4580(3) -0.0343(2) 0.22439(19)
H65 H 0.42070 -0.01100 0.26360
H66 H 0.51630 -0.05270 0.24360
H67 H 0.41310 -0.09030 0.19120
Cl1 Cl 0.02821(7) 0.05138(7) 0.59698(4)
Li2 Li 0.0740(4) -0.0520(4) 0.5032(3)
C38 C -0.0134(3) -0.2650(3) 0.4777(2)
H68 H -0.07430 -0.25520 0.49980
H69 H -0.00460 -0.32840 0.48050
H70 H -0.02080 -0.26150 0.42750
C39 C 0.0819(3) -0.1932(3) 0.59052(17)
H71 H 0.01880 -0.18490 0.60980
H72 H 0.13920 -0.14160 0.61720
H73 H 0.09170 -0.25570 0.59500
N2 N 0.07615(17) -0.18934(17) 0.51562(12)
C40 C 0.1674(3) -0.2012(2) 0.4846(2)
H74 H 0.15340 -0.21700 0.43190
H75 H 0.18650 -0.25640 0.49840
C41 C 0.2525(2) -0.1166(2) 0.50618(19)
H76 H 0.31110 -0.12890 0.48110
H77 H 0.27200 -0.10550 0.55800
N3 N 0.22999(19) -0.02792(18) 0.49082(13)
C42 C 0.2468(3) -0.0256(3) 0.41610(18)
H78 H 0.20300 -0.08360 0.38420
H79 H 0.31800 -0.02320 0.40940
H80 H 0.23070 0.03160 0.40500
C43 C 0.2954(4) 0.0585(3) 0.5372(2)
H81 H 0.28490 0.05770 0.58710
H82 H 0.27910 0.11540 0.52570
H83 H 0.36650 0.06060 0.53020
Li3 Li 0.0885(3) 0.1818(3) 0.8471(2)
C44 C -0.0839(3) 0.0551(4) 0.8961(2)
H84 H -0.08350 0.11580 0.92900
H85 H -0.03890 0.02320 0.91740
H86 H -0.15300 0.01300 0.88670
C45 C -0.0500(3) -0.0168(2) 0.7821(2)
H87 H -0.02630 -0.00500 0.73680
H88 H -0.11930 -0.05850 0.77330
H89 H -0.00520 -0.04840 0.80400
N4 N -0.04873(16) 0.07445(15) 0.82987(12)
C46 C -0.1157(3) 0.1191(3) 0.7947(3)
H90 H -0.11900 0.09310 0.74270
H91 H -0.18460 0.09620 0.80870
C47 C -0.0954(3) 0.2165(3) 0.8056(3)
H92 H -0.12330 0.24040 0.85030
H93 H -0.13420 0.23110 0.76630
N5 N 0.00900(18) 0.27305(18) 0.81037(14)
C48 C 0.0151(4) 0.3651(4) 0.8583(3)
H94 H 0.08450 0.40610 0.86340
H95 H -0.00320 0.35480 0.90510
H96 H -0.03190 0.39660 0.83880
C49 C 0.0333(3) 0.2903(4) 0.7408(2)
H97 H 0.02960 0.22880 0.70760
H98 H 0.10210 0.33240 0.74530
H99 H -0.01530 0.32120 0.72260
C50 C 0.2102(3) 0.0559(2) 0.76616(19)
H100 H 0.18770 0.01410 0.79890
H101 H 0.27600 0.04870 0.75130
H102 H 0.16020 0.03790 0.72410
C51 C 0.2534(3) 0.2166(3) 0.7524(2)
H103 H 0.26040 0.28420 0.77580
H104 H 0.20320 0.19790 0.71040
H105 H 0.31900 0.20870 0.73750
N6 N 0.21999(16) 0.15571(17) 0.80209(12)
C52 C 0.2941(2) 0.1834(3) 0.86574(18)
H106 H 0.34370 0.14420 0.85650
H107 H 0.33160 0.25140 0.87020
H108? H 0.29590 0.12440 0.88240
H109? H 0.36200 0.20930 0.85140
C53 C 0.2608(4) 0.1753(4) 0.9305(3)
H110 H 0.31860 0.20470 0.96810
H111 H 0.23710 0.10620 0.93080
N7 N 0.17393(17) 0.22400(19) 0.94891(12)
C54 C 0.1362(6) 0.1690(5) 1.0040(4)
H112 H 0.11750 0.09980 0.98240
H113 H 0.07670 0.18810 1.02230
H114? H 0.18980 0.18330 1.04340
C55 C 0.2011(6) 0.3227(4) 0.9787(4)
H115 H 0.22530 0.35750 0.94210
H116 H 0.25520 0.33750 1.01780
H117 H 0.14200 0.34240 0.99700
C56? C 0.2764(4) 0.2533(4) 0.9251(3)
H118? H 0.28420 0.31570 0.91110
H119? H 0.32830 0.26290 0.96550
C57? C 0.1642(6) 0.1570(5) 0.9921(4)
H120? H 0.09470 0.14170 1.00530
H121 H 0.21190 0.18430 1.03530
H122? H 0.17910 0.09800 0.96580
C58? C 0.1550(6) 0.3165(4) 0.9946(4)
H123? H 0.16110 0.36550 0.96630
H124? H 0.20520 0.34090 1.03670
H125? H 0.08670 0.30200 1.00990
Cl1A Cl -0.02821(7) -0.05138(7) 0.40302(4)
Li2A Li -0.0740(4) 0.0520(4) 0.4968(3)
N2A N -0.07615(17) 0.18934(17) 0.48438(12)
C38A C 0.0134(3) 0.2650(3) 0.5223(2)
H68A H 0.07430 0.25520 0.50020
H69A H 0.00460 0.32840 0.51950
H70A H 0.02080 0.26150 0.57250
C39A C -0.0819(3) 0.1932(3) 0.40948(17)
H71A H -0.01880 0.18490 0.39020
H72A H -0.13920 0.14160 0.38280
H73A H -0.09170 0.25570 0.40500
C40A C -0.1674(3) 0.2012(2) 0.5154(2)
H74A H -0.15340 0.21700 0.56810
H75A H -0.18650 0.25640 0.50160
C41A C -0.2525(2) 0.1166(2) 0.49382(19)
H76A H -0.31110 0.12890 0.51890
H77A H -0.27200 0.10550 0.44200
N3A N -0.22999(19) 0.02792(18) 0.50918(13)
C42A C -0.2468(3) 0.0256(3) 0.58390(18)
H78A H -0.20300 0.08360 0.61580
H79A H -0.31800 0.02320 0.59060
H80A H -0.23070 -0.03160 0.59500
C43A C -0.2954(4) -0.0585(3) 0.4628(2)
H81A H -0.28490 -0.05770 0.41290
H82A H -0.27910 -0.11540 0.47430
H83A H -0.36650 -0.06060 0.46980
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Li1 P1 2.365 1_555 1_555
Fe1 C17 2.120 1_555 1_555
P1 C6 1.891 1_555 1_555
P2 Li1 2.378 1_555 1_555
Si1 C6 1.907 1_555 1_555
Si2 C10 1.815 1_555 1_555
Si3 C10 1.819 1_555 1_555
Si4 C27 1.819 1_555 1_555
Si5 C27 1.815 1_555 1_555
Si6 C34 1.902 1_555 1_555
N1 Li1 2.039 1_555 1_555
C1 N1 1.356 1_555 1_555
C2 C1 1.389 1_555 1_555
H1 C2 0.950 1_555 1_555
C3 C2 1.383 1_555 1_555
H2 C3 0.949 1_555 1_555
C4 C3 1.383 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 N1 1.359 1_555 1_555
C6 C5 1.506 1_555 1_555
H4 C6 1.000 1_555 1_555
C7 Si1 1.872 1_555 1_555
H5 C7 0.979 1_555 1_555
H6 C7 0.980 1_555 1_555
H7 C7 0.980 1_555 1_555
C8 Si1 1.873 1_555 1_555
H8 C8 0.981 1_555 1_555
H9 C8 0.980 1_555 1_555
H10 C8 0.979 1_555 1_555
C9 Si1 1.865 1_555 1_555
H11 C9 0.981 1_555 1_555
H12 C9 0.980 1_555 1_555
H13 C9 0.980 1_555 1_555
C10 P1 1.739 1_555 1_555
C11 Si2 1.880 1_555 1_555
H14 C11 0.980 1_555 1_555
H15 C11 0.980 1_555 1_555
H16 C11 0.981 1_555 1_555
C12 Si2 1.888 1_555 1_555
H17 C12 0.980 1_555 1_555
H18 C12 0.981 1_555 1_555
H19 C12 0.980 1_555 1_555
C13 Si2 1.892 1_555 1_555
H20 C13 0.980 1_555 1_555
H21 C13 0.980 1_555 1_555
H22 C13 0.980 1_555 1_555
C14 Si3 1.886 1_555 1_555
H23 C14 0.981 1_555 1_555
H24 C14 0.980 1_555 1_555
H25 C14 0.979 1_555 1_555
C15 Si3 1.884 1_555 1_555
H26 C15 0.979 1_555 1_555
H27 C15 0.981 1_555 1_555
H28 C15 0.980 1_555 1_555
C16 Si3 1.881 1_555 1_555
H29 C16 0.981 1_555 1_555
H30 C16 0.980 1_555 1_555
H31 C16 0.980 1_555 1_555
C17 P1 1.838 1_555 1_555
C18 Fe1 2.063 1_555 1_555
H32 C18 0.951 1_555 1_555
C19 Fe1 2.032 1_555 1_555
H33 C19 0.949 1_555 1_555
C20 Fe1 2.036 1_555 1_555
H34 C20 0.950 1_555 1_555
C21 Fe1 2.054 1_555 1_555
H35 C21 0.950 1_555 1_555
C22 Fe1 2.059 1_555 1_555
H36 C22 0.950 1_555 1_555
C23 Fe1 2.035 1_555 1_555
H37 C23 0.949 1_555 1_555
C24 Fe1 2.044 1_555 1_555
H38 C24 0.950 1_555 1_555
C25 Fe1 2.059 1_555 1_555
H39 C25 0.950 1_555 1_555
C26 Fe1 2.123 1_555 1_555
C27 P2 1.739 1_555 1_555
C28 Si4 1.882 1_555 1_555
H40 C28 0.980 1_555 1_555
H41 C28 0.980 1_555 1_555
H42 C28 0.980 1_555 1_555
C29 Si4 1.891 1_555 1_555
H43 C29 0.980 1_555 1_555
H44 C29 0.980 1_555 1_555
H45 C29 0.980 1_555 1_555
C30 Si4 1.890 1_555 1_555
H46 C30 0.980 1_555 1_555
H47 C30 0.981 1_555 1_555
H48 C30 0.980 1_555 1_555
C31 Si5 1.896 1_555 1_555
H49 C31 0.980 1_555 1_555
H50 C31 0.981 1_555 1_555
H51 C31 0.979 1_555 1_555
C32 Si5 1.876 1_555 1_555
H52 C32 0.979 1_555 1_555
H53 C32 0.980 1_555 1_555
H54 C32 0.980 1_555 1_555
C33 Si5 1.890 1_555 1_555
H55 C33 0.979 1_555 1_555
H56 C33 0.980 1_555 1_555
H57 C33 0.981 1_555 1_555
C34 P2 1.903 1_555 1_555
H58 C34 1.000 1_555 1_555
C35 Si6 1.856 1_555 1_555
H59 C35 0.981 1_555 1_555
H60 C35 0.980 1_555 1_555
H61 C35 0.980 1_555 1_555
C36 Si6 1.868 1_555 1_555
H62 C36 0.981 1_555 1_555
H63 C36 0.980 1_555 1_555
H64 C36 0.981 1_555 1_555
C37 Si6 1.877 1_555 1_555
H65 C37 0.981 1_555 1_555
H66 C37 0.980 1_555 1_555
H67 C37 0.979 1_555 1_555
Cl1 Li2 2.321 1_555 1_555
Li2 N2 2.088 1_555 1_555
C38 H68 0.980 1_555 1_555
H69 C38 0.979 1_555 1_555
H70 C38 0.981 1_555 1_555
C39 H71 0.979 1_555 1_555
H72 C39 0.981 1_555 1_555
H73 C39 0.980 1_555 1_555
N2 C38 1.476 1_555 1_555
C40 N2 1.441 1_555 1_555
H74 C40 0.991 1_555 1_555
H75 C40 0.991 1_555 1_555
C41 C40 1.451 1_555 1_555
H76 C41 0.989 1_555 1_555
H77 C41 0.989 1_555 1_555
N3 Li2 2.107 1_555 1_555
C42 N3 1.475 1_555 1_555
H78 C42 0.980 1_555 1_555
H79 C42 0.980 1_555 1_555
H80 C42 0.980 1_555 1_555
C43 N3 1.452 1_555 1_555
H81 C43 0.981 1_555 1_555
H82 C43 0.980 1_555 1_555
H83 C43 0.981 1_555 1_555
Li3 N4 2.098 1_555 1_555
C44 H84 0.979 1_555 1_555
H85 C44 0.980 1_555 1_555
H86 C44 0.980 1_555 1_555
C45 H87 0.980 1_555 1_555
H88 C45 0.980 1_555 1_555
H89 C45 0.980 1_555 1_555
N4 C44 1.444 1_555 1_555
C46 N4 1.463 1_555 1_555
H90 C46 0.990 1_555 1_555
H91 C46 0.991 1_555 1_555
C47 C46 1.358 1_555 1_555
H92 C47 0.991 1_555 1_555
H93 C47 0.991 1_555 1_555
N5 Li3 2.121 1_555 1_555
C48 N5 1.451 1_555 1_555
H94 C48 0.980 1_555 1_555
H95 C48 0.980 1_555 1_555
H96 C48 0.979 1_555 1_555
C49 N5 1.455 1_555 1_555
H97 C49 0.981 1_555 1_555
H98 C49 0.980 1_555 1_555
H99 C49 0.979 1_555 1_555
C50 H100 0.979 1_555 1_555
H101 C50 0.979 1_555 1_555
H102 C50 0.980 1_555 1_555
C51 H103 0.981 1_555 1_555
H104 C51 0.980 1_555 1_555
H105 C51 0.980 1_555 1_555
N6 Li3 2.115 1_555 1_555
C52 N6 1.471 1_555 1_555
H106 C52 0.990 1_555 1_555
H107 C52 0.990 1_555 1_555
C53 C52 1.367 1_555 1_555
H110 C53 0.991 1_555 1_555
H111 C53 0.989 1_555 1_555
N7 Li3 2.123 1_555 1_555
C54 N7 1.502 1_555 1_555
H112 C54 0.979 1_555 1_555
H113 C54 0.980 1_555 1_555
C55 N7 1.393 1_555 1_555
H115 C55 0.980 1_555 1_555
H116 C55 0.979 1_555 1_555
H117 C55 0.979 1_555 1_555
H121 C54 1.119 1_555 1_555
Cl1A Li2 2.328 1_555 1_555
Li2A Cl1 2.328 1_555 1_555
N2A Li2A 2.088 1_555 1_555
C38A N2A 1.476 1_555 1_555
H68A C38A 0.980 1_555 1_555
H69A C38A 0.979 1_555 1_555
H70A C38A 0.981 1_555 1_555
C39A N2A 1.455 1_555 1_555
H71A C39A 0.979 1_555 1_555
H72A C39A 0.981 1_555 1_555
H73A C39A 0.980 1_555 1_555
C40A N2A 1.441 1_555 1_555
H74A C40A 0.991 1_555 1_555
H75A C40A 0.991 1_555 1_555
C41A C40A 1.451 1_555 1_555
H76A C41A 0.989 1_555 1_555
H77A C41A 0.989 1_555 1_555
N3A Li2A 2.107 1_555 1_555
C42A N3A 1.475 1_555 1_555
H78A C42A 0.980 1_555 1_555
H79A C42A 0.980 1_555 1_555
H80A C42A 0.980 1_555 1_555
C43A N3A 1.452 1_555 1_555
H81A C43A 0.981 1_555 1_555
H82A C43A 0.980 1_555 1_555
H83A C43A 0.981 1_555 1_555
P2 C26 1.853 1_555 1_555
C1 C34 1.510 1_555 1_555
C4 C5 1.392 1_555 1_555
C17 C18 1.431 1_555 1_555
C17 C21 1.430 1_555 1_555
C18 C19 1.423 1_555 1_555
C19 C20 1.415 1_555 1_555
C20 C21 1.421 1_555 1_555
C22 C23 1.416 1_555 1_555
C22 C26 1.431 1_555 1_555
C23 C24 1.420 1_555 1_555
C24 C25 1.420 1_555 1_555
C25 C26 1.431 1_555 1_555
C39 N2 1.455 1_555 1_555
C41 N3 1.491 1_555 1_555
C45 N4 1.455 1_555 1_555
C47 N5 1.454 1_555 1_555
C50 N6 1.456 1_555 1_555
C51 N6 1.459 1_555 1_555
C53 N7 1.546 1_555 1_555
Cl1A Li2A 2.321 1_555 1_555
C41A N3A 1.491 1_555 1_555
#END

data_CSD_CIF_XIDGIA
_audit_creation_date 2002-05-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XIDGIA
_chemical_formula_sum 'C36 H70 Li2 N6'
_chemical_formula_moiety
;
C12 H32 Li1 N4 1+,C24 H38 Li1 N2 1-
;
_journal_coden_Cambridge 579
_journal_volume 20
_journal_year 2001
_journal_page_first 1689
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"U.J.Bildmann"
"G.Muller"
_chemical_name_systematic
;
bis(N,N,N',N'-Tetramethylethylenediamine-N,N')-lithium 
bis(3,5-dimethylbenzyl)-(N,N,N',N'-tetramethylethylenediamine-N,N')-lithium
;
_chemical_melting_point 331.15
_cell_volume   4025.385
_exptl_crystal_colour 'deep red'
_exptl_crystal_density_diffrn 0.992
_exptl_special_details
;
Melting point range 331.15-335.15K
extremely air-sensitive

;
_diffrn_ambient_temperature 188
_refine_special_details
;
C511-C561, from a ethylenediamine ligand, are disordered over two sites with 
occupancies 0.6:0.4.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0643
_refine_ls_wR_factor_gt 0.0643
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_Int_Tables_number 19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
_cell_length_a 8.8000(9)
_cell_length_b 14.309(2)
_cell_length_c 31.968(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.48
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.6877(4) 0.2833(2) 0.08052(10)
N2 N 0.9641(4) 0.3885(3) 0.09999(10)
N3 N 0.7146(4) 0.3406(2) 0.19180(9)
N4 N 0.6246(4) 0.5035(21) 0.14221(10)
C1 C 0.6661(8) 0.2458(4) 0.20225(19)
C2 C 0.8549(7) 0.3587(5) 0.21479(16)
C3 C 0.5927(6) 0.4050(3) 0.20461(15)
C4 C 0.6142(6) 0.5003(3) 0.18825(14)
C5 C 0.4751(6) 0.4944(4) 0.12253(19)
C6 C 0.6891(7) 0.5917(3) 0.12983(16)
C7 C 0.5243(8) 0.2964(5) 0.0607(2)
C8 C 0.6919(9) 0.1875(5) 0.0960(2)
C9 C 0.7897(7) 0.2988(5) 0.04777(19)
C10 C 0.9459(8) 0.3032(5) 0.0670(2)
C11 C 1.0913(8) 0.3668(5) 0.1252(2)
C12 C 0.9776(10) 0.4675(5) 0.0754(2)
Li1 Li 0.7499(6) 0.3782(4) 0.12832(17)
C13? C 0.8661(10) 0.2707(7) 0.0642(3)
C14? C 0.6448(11) 0.1916(6) 0.0954(3)
C15? C 0.6053(16) 0.3209(10) 0.0487(4)
C16? C 0.0864(11) 0.3455(7) 0.1258(3)
C17? C 0.9518(12) 0.3624(7) 0.0602(3)
C18? C 1.0235(13) 0.4951(7) 0.0979(3)
N5 N 0.1613(3) 0.8438(2) 0.11706(8)
N6 N 0.4436(3) 0.93170(19) 0.14537(9)
C19 C 0.2405(4) 0.9864(3) 0.02218(10)
C20 C 0.2720(5) 0.9029(3) 0.00051(12)
C21 C 0.1567(6) 0.8494(3) -0.01819(11)
C22 C 0.0080(6) 0.8790(3) -0.01648(12)
C23 C -0.0273(4) 0.9611(3) 0.00420(11)
C24 C 0.0847(4) 1.0134(3) 0.02258(10)
C25 C 0.3526(5) 1.0369(4) 0.04366(13)
C26 C 0.1960(8) 0.7596(3) -0.03985(15)
C27 C -0.1917(6) 0.9942(5) 0.00695(19)
C28 C 0.0838(4) 1.1077(2) 0.17772(11)
C29 C 0.1777(4) 1.1684(3) 0.20214(12)
C30 C 0.1557(4) 1.1848(2) 0.24417(11)
C31 C 0.0366(4) 1.1389(3) 0.26502(11)
C32 C -0.0562(4) 1.0786(3) 0.24266(11)
C33 C -0.0328(4) 1.0645(3) 0.20084(13)
C34 C 0.1101(5) 1.0923(3) 0.13488(12)
C35 C 0.2551(5) 1.2523(3) 0.26754(13)
C36 C -0.1881(5) 1.0320(3) 0.26499(14)
C37 C -0.0054(5) 0.8502(4) 0.12154(18)
C38 C 0.1951(6) 0.7711(3) 0.08790(14)
C39 C 0.2262(5) 0.8295(3) 0.15825(12)
C40 C 0.3922(5) 0.8412(3) 0.16004(15)
C41 C 0.4491(6) 0.9989(3) 0.17887(14)
C42 C 0.5955(5) 0.9252(3) 0.12707(15)
Li2 Li 0.2626(7) 0.9784(4) 0.10438(17)
H1 H 0.43090 0.43640 0.13020
H2 H 0.51350 0.35880 0.05100
H3 H 0.44910 0.28400 0.08130
H4 H 0.68180 0.14540 0.07320
H5 H 0.61070 0.17800 0.11510
H6 H 0.78590 0.17660 0.10980
H7 H 0.76660 0.35590 0.03390
H8 H 0.78420 0.24940 0.02800
H9 H 1.01910 0.31030 0.04540
H10 H 0.96620 0.24590 0.08090
H11 H 1.18140 0.37260 0.10900
H12 H 1.08240 0.30460 0.13520
H13 H 1.09550 0.40880 0.14820
H14 H 0.88700 0.47600 0.05970
H15 H 1.06120 0.46030 0.05680
H16 H 0.99390 0.52040 0.09270
H17 H 0.645(4) 0.241(3) 0.2312(13)
H18 H 0.748(5) 0.204(3) 0.1928(12)
H19 H 0.580(5) 0.237(3) 0.1856(12)
H20 H 0.921(5) 0.306(3) 0.2064(12)
H21 H 0.889(4) 0.420(3) 0.2050(12)
H22 H 0.842(5) 0.368(3) 0.2398(13)
H23 H 0.583(4) 0.406(3) 0.2338(13)
H24 H 0.495(5) 0.384(2) 0.1883(11)
H25 H 0.715(5) 0.526(2) 0.2024(11)
H26 H 0.523(5) 0.540(3) 0.1979(11)
H27 H 0.48590 0.49710 0.09300
H28 H 0.41140 0.54410 0.13160
H29 H 0.78590 0.59910 0.14260
H30 H 0.62400 0.64100 0.13820
H31 H 0.70010 0.59320 0.10030
H32? H 0.51220 0.25440 0.03800
H33? H 0.61610 0.15370 0.07230
H34? H 0.56160 0.19720 0.11410
H35? H 0.72840 0.16380 0.10940
H36? H 0.61720 0.28370 0.02430
H37? H 0.64020 0.38250 0.04320
H38? H 0.50100 0.32280 0.05630
H39? H 0.91780 0.23140 0.08330
H40? H 0.86540 0.24040 0.03770
H41? H 1.04870 0.35360 0.04780
H42? H 0.89600 0.40680 0.04440
H43? H 0.95090 0.53240 0.08360
H44? H 1.11760 0.49730 0.08340
H45? H 1.03690 0.51840 0.12550
H46? H 1.17590 0.33900 0.10950
H47? H 1.05440 0.28570 0.13530
H48? H 1.10700 0.38440 0.14930
H49 H 0.30260 0.74960 -0.03830
H50 H 0.16590 0.76310 -0.06830
H51 H 0.14440 0.70930 -0.02660
H52 H 0.237(5) 1.198(3) 0.1894(12)
H53 H 0.22380 1.25500 0.29600
H54 H 0.24660 1.31260 0.25530
H55 H 0.35770 1.23190 0.26610
H56 H -0.18750 1.04950 0.29370
H57 H -0.17840 0.96600 0.26280
H58 H -0.28100 1.05120 0.25250
H59 H -0.049(4) 0.875(3) 0.0951(12)
H60 H 0.14940 0.78510 0.06170
H61 H 0.15640 0.71350 0.09810
H62 H 0.30210 0.76640 0.08450
H63 H 0.20150 0.76820 0.16740
H64 H 0.18060 0.87240 0.17720
H65 H 0.59480 0.88110 0.10490
H66 H 0.66570 0.90560 0.14790
H67 H 0.62490 0.98460 0.11660
H68 H 0.383(4) 0.884(3) -0.0039(11)
H69 H -0.069(4) 0.842(3) -0.0299(11)
H70 H 0.054(4) 1.070(3) 0.0350(11)
H71 H 0.321(5) 1.094(3) 0.0479(12)
H72 H 0.436(5) 1.024(3) 0.0374(12)
H73 H -0.245(4) 0.992(2) 0.0402(12)
H74 H -0.192(4) 1.060(3) 0.0011(12)
H75 H -0.250(5) 0.958(3) -0.0038(12)
H76 H 0.028(4) 1.153(2) 0.2934(12)
H77 H -0.087(5) 1.030(3) 0.1898(12)
H78 H 0.039(5) 1.069(3) 0.1190(12)
H79 H 0.187(4) 1.136(3) 0.1208(11)
H80 H -0.042(4) 0.790(3) 0.1294(11)
H81 H -0.020(4) 0.906(3) 0.1434(11)
H82 H 0.429(4) 0.831(2) 0.1891(12)
H83 H 0.429(4) 0.794(3) 0.1420(12)
H84 H 0.364(5) 1.000(3) 0.1926(12)
H85 H 0.513(5) 0.977(3) 0.1999(12)
H86 H 0.482(4) 1.063(3) 0.1671(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
N1 C7 1.582 1_555 1_555
N2 C10 1.621 1_555 1_555
N3 C1 1.461 1_555 1_555
N4 C4 1.475 1_555 1_555
C1 H17 0.946 1_555 1_555
C2 N3 1.460 1_555 1_555
C3 N3 1.472 1_555 1_555
C4 C3 1.473 1_555 1_555
C5 N4 1.464 1_555 1_555
C6 N4 1.439 1_555 1_555
C7 H2 0.950 1_555 1_555
C8 N1 1.458 1_555 1_555
C9 N1 1.397 1_555 1_555
C10 C9 1.507 1_555 1_555
C11 N2 1.414 1_555 1_555
C12 N2 1.382 1_555 1_555
Li1 N1 2.116 1_555 1_555
N5 C37 1.477 1_555 1_555
N6 C40 1.450 1_555 1_555
C19 C20 1.409 1_555 1_555
C20 C21 1.405 1_555 1_555
C21 C22 1.376 1_555 1_555
C22 C23 1.383 1_555 1_555
C23 C24 1.370 1_555 1_555
C24 C19 1.424 1_555 1_555
C25 C19 1.402 1_555 1_555
C26 C21 1.500 1_555 1_555
C27 C23 1.525 1_555 1_555
C28 C29 1.431 1_555 1_555
C29 C30 1.378 1_555 1_555
C30 C31 1.405 1_555 1_555
C31 C32 1.386 1_555 1_555
C32 C33 1.368 1_555 1_555
C33 C28 1.408 1_555 1_555
C34 C28 1.406 1_555 1_555
C35 C30 1.502 1_555 1_555
C36 C32 1.517 1_555 1_555
C37 H59 0.994 1_555 1_555
C38 N5 1.428 1_555 1_555
C39 N5 1.450 1_555 1_555
C40 C39 1.471 1_555 1_555
C41 N6 1.440 1_555 1_555
C42 N6 1.462 1_555 1_555
Li2 N5 2.161 1_555 1_555
H1 C5 0.949 1_555 1_555
H3 C7 0.950 1_555 1_555
H4 C8 0.950 1_555 1_555
H5 C8 0.950 1_555 1_555
H6 C8 0.950 1_555 1_555
H7 C9 0.952 1_555 1_555
H8 C9 0.949 1_555 1_555
H9 C10 0.950 1_555 1_555
H10 C10 0.950 1_555 1_555
H11 C11 0.951 1_555 1_555
H12 C11 0.949 1_555 1_555
H13 C11 0.950 1_555 1_555
H14 C12 0.950 1_555 1_555
H15 C12 0.952 1_555 1_555
H16 C12 0.948 1_555 1_555
H18 C1 0.984 1_555 1_555
H19 C1 0.934 1_555 1_555
H20 C2 0.989 1_555 1_555
H21 C2 0.978 1_555 1_555
H22 C2 0.818 1_555 1_555
H23 C3 0.937 1_555 1_555
H24 C3 1.049 1_555 1_555
H25 C4 1.061 1_555 1_555
H26 C4 1.031 1_555 1_555
H27 C5 0.950 1_555 1_555
H28 C5 0.951 1_555 1_555
H29 C6 0.951 1_555 1_555
H30 C6 0.947 1_555 1_555
H31 C6 0.949 1_555 1_555
H49 C26 0.950 1_555 1_555
H50 C26 0.949 1_555 1_555
H51 C26 0.951 1_555 1_555
H52 C29 0.786 1_555 1_555
H53 C35 0.951 1_555 1_555
H54 C35 0.950 1_555 1_555
H55 C35 0.950 1_555 1_555
H56 C36 0.951 1_555 1_555
H57 C36 0.951 1_555 1_555
H58 C36 0.950 1_555 1_555
H60 C38 0.950 1_555 1_555
H61 C38 0.950 1_555 1_555
H62 C38 0.950 1_555 1_555
H63 C39 0.950 1_555 1_555
H64 C39 0.951 1_555 1_555
H65 C42 0.949 1_555 1_555
H66 C42 0.951 1_555 1_555
H67 C42 0.949 1_555 1_555
H68 C20 1.023 1_555 1_555
H69 C22 0.961 1_555 1_555
H70 C24 0.942 1_555 1_555
H71 C25 0.874 1_555 1_555
H72 C25 0.783 1_555 1_555
H73 C27 1.162 1_555 1_555
H74 C27 0.960 1_555 1_555
H75 C27 0.806 1_555 1_555
H76 C31 0.932 1_555 1_555
H77 C33 0.772 1_555 1_555
H78 C34 0.872 1_555 1_555
H79 C34 1.025 1_555 1_555
H80 C37 0.953 1_555 1_555
H81 C37 1.069 1_555 1_555
H82 C40 0.995 1_555 1_555
H83 C40 0.945 1_555 1_555
H84 C41 0.868 1_555 1_555
H85 C41 0.931 1_555 1_555
H86 C41 1.033 1_555 1_555
N2 Li1 2.096 1_555 1_555
N3 Li1 2.122 1_555 1_555
N4 Li1 2.151 1_555 1_555
N6 Li2 2.168 1_555 1_555
C25 Li2 2.257 1_555 1_555
C34 Li2 2.325 1_555 1_555
#END

data_CSD_CIF_XUDCAC
_audit_creation_date 2015-04-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XUDCAC
_database_code_depnum_ccdc_archive 'CCDC 1037635'
_chemical_formula_sum 'C61 H100 Li2 N6 P4'
_chemical_formula_moiety
;
C42 H60 Li1 N2 P4 1-,C12 H32 Li1 N4 1+,C7 H8
;
_journal_coden_Cambridge 1290
_journal_year 2015
_journal_page_first 2041
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"L.S.H.Dixon"
"P.D.Matthews"
"S.A.Solomon"
"D.S.Wright"
_chemical_name_systematic
;
bis(N,N,N',N'-tetramethylethane-1,2-diamine)-lithium 
(1,2,3,4-tetramesityltetraphosphanato)-(N,N,N',N'-tetramethylethane-1,2-diamin
e)-lithium toluene solvate
;
_cell_volume   3276.639
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.07
_exptl_special_details
;
Air-sensitive, Moisture-sensitive

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'Toluene'
_diffrn_ambient_temperature 240
_refine_special_details
;
C51,C52,C53,C54,C55,C56,C57 disordered by symmetry over two configurations 
with occupancy 0.50.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0947
_refine_ls_wR_factor_gt 0.0947
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/n'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,1/2-z
3 -x,-y,-z
4 -1/2+x,-y,-1/2+z
_cell_length_a 16.1229(7)
_cell_length_b 12.2196(6)
_cell_length_c 17.0599(8)
_cell_angle_alpha 90
_cell_angle_beta 102.869(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.28
N 0.68
P 1.05
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P1 P 0.74083(11) 0.77708(14) 0.13494(10)
P2 P 0.77738(10) 0.93316(13) 0.19491(9)
Li1 Li 0.75000 0.6412(13) 0.25000
N1 N 0.8432(4) 0.5133(5) 0.2633(4)
C1 C 0.7939(6) 0.4189(7) 0.2765(6)
H1 H 0.78940 0.41780 0.33290
H2 H 0.82360 0.35220 0.26650
C2 C 0.8760(6) 0.4979(7) 0.1902(5)
H3 H 0.91320 0.43460 0.19670
H4 H 0.90760 0.56240 0.18100
H5 H 0.82880 0.48660 0.14450
C3 C 0.9171(7) 0.5326(11) 0.3313(6)
H6 H 0.95780 0.47360 0.33390
H7 H 0.89780 0.53540 0.38120
H8 H 0.94390 0.60150 0.32330
C4 C 0.8252(4) 0.7400(5) 0.0824(3)
C5 C 0.7979(4) 0.6676(5) 0.0158(3)
C6 C 0.8540(5) 0.6341(6) -0.0303(4)
H9 H 0.83360 0.58760 -0.07420
C7 C 0.9392(5) 0.6658(6) -0.0148(4)
C8 C 0.9661(4) 0.7318(6) 0.0516(4)
H10 H 1.02350 0.75370 0.06470
C9 C 0.9128(4) 0.7679(5) 0.1004(4)
C10 C 0.7068(4) 1.0389(5) 0.1363(3)
C11 C 0.6173(4) 1.0336(6) 0.1108(3)
C12 C 0.5730(5) 1.1187(7) 0.0650(4)
H11 H 0.51340 1.11410 0.04880
C13 C 0.6134(6) 1.2091(6) 0.0426(4)
C14 C 0.7011(5) 1.2150(6) 0.0691(4)
H12 H 0.73000 1.27670 0.05590
C15 C 0.7473(4) 1.1324(5) 0.1146(3)
C16 C 0.7093(5) 0.6230(6) -0.0043(4)
H13 H 0.69920 0.58660 -0.05610
H14 H 0.66900 0.68250 -0.00650
H15 H 0.70220 0.57100 0.03670
C17 C 0.9994(5) 0.6255(7) -0.0648(5)
H16 H 1.05750 0.64150 -0.03730
H17 H 0.98670 0.66200 -0.11660
H18 H 0.99260 0.54710 -0.07270
C18 C 0.9555(4) 0.8288(8) 0.1769(5)
H19 H 1.01600 0.81350 0.18940
H20 H 0.93110 0.80470 0.22110
H21 H 0.94640 0.90690 0.16890
C19 C 0.5667(4) 0.9384(7) 0.1322(4)
H22 H 0.50700 0.94810 0.10690
H23 H 0.57340 0.93520 0.19010
H24 H 0.58720 0.87080 0.11340
C20 C 0.5644(7) 1.3004(8) -0.0085(6)
H25 H 0.50800 1.30610 0.00230
H26 H 0.55970 1.28390 -0.06500
H27 H 0.59440 1.36910 0.00460
C21 C 0.8428(5) 1.1494(6) 0.1419(5)
H28 H 0.85770 1.22120 0.12520
H29 H 0.87230 1.09380 0.11790
H30 H 0.85940 1.14390 0.20000
Li2 Li 0.75000 0.9209(13) -0.25000
N2 N 0.7677(5) 1.0027(6) -0.1360(4)
N3 N 0.6480(4) 0.8367(6) -0.2175(4)
C22 C 0.6878(8) 0.9764(11) -0.1126(6)
H31 H 0.69490 0.98930 -0.05480
H32 H 0.64310 1.02560 -0.14100
C23 C 0.6610(7) 0.8648(9) -0.1303(6)
H33 H 0.60770 0.85240 -0.11300
H34 H 0.70410 0.81560 -0.09910
C24 C 0.7734(9) 1.1220(8) -0.1400(6)
H35 H 0.78000 1.15250 -0.08650
H36 H 0.72180 1.15060 -0.17450
H37 H 0.82200 1.14210 -0.16170
C25 C 0.8415(8) 0.9659(9) -0.0755(6)
H38 H 0.84060 0.99950 -0.02420
H39 H 0.89320 0.98690 -0.09180
H40 H 0.83970 0.88690 -0.07040
C26 C 0.6508(6) 0.7177(8) -0.2229(6)
H41 H 0.60430 0.68630 -0.20280
H42 H 0.70450 0.69120 -0.19100
H43 H 0.64550 0.69640 -0.27860
C27 C 0.5669(6) 0.8736(11) -0.2630(7)
H44 H 0.52200 0.84370 -0.23980
H45 H 0.55920 0.84910 -0.31820
H46 H 0.56480 0.95290 -0.26160
C28 C 0.8015(8) 0.3997(14) -0.2617(9)
C29 C 0.7216(10) 0.4009(16) -0.3134(7)
H47 H 0.71670 0.40380 -0.36930
C30 C 0.6489(8) 0.3977(19) -0.2823(10)
H48 H 0.59480 0.39840 -0.31720
C31 C 0.6561(9) 0.3933(18) -0.1996(10)
H49 H 0.60700 0.39110 -0.17860
C32 C 0.7361(11) 0.3921(19) -0.1480(7)
H50 H 0.74100 0.38910 -0.09210
C33 C 0.8088(9) 0.3953(18) -0.1791(8)
H51 H 0.86290 0.39450 -0.14410
C34 C 0.8782(14) 0.407(2) -0.2864(12)
H52 H 0.86690 0.40970 -0.34460
H53 H 0.91340 0.34440 -0.26700
H54 H 0.90770 0.47370 -0.26460
P1A P 0.75917(11) 0.77708(14) 0.36506(10)
P2A P 0.72262(10) 0.93316(13) 0.30509(9)
C4A C 0.6748(4) 0.7400(5) 0.4176(3)
C5A C 0.7021(4) 0.6676(5) 0.4842(3)
C6A C 0.6460(5) 0.6341(6) 0.5303(4)
H9A H 0.66640 0.58760 0.57420
C7A C 0.5608(5) 0.6658(6) 0.5148(4)
C8A C 0.5339(4) 0.7318(6) 0.4484(4)
H10A H 0.47650 0.75370 0.43530
C9A C 0.5872(4) 0.7679(5) 0.3996(4)
C10A C 0.7932(4) 1.0389(5) 0.3637(3)
C11A C 0.8827(4) 1.0336(6) 0.3892(3)
C12A C 0.9270(5) 1.1187(7) 0.4350(4)
H11A H 0.98660 1.11410 0.45120
C13A C 0.8866(6) 1.2091(6) 0.4574(4)
C14A C 0.7989(5) 1.2150(6) 0.4309(4)
H12A H 0.77000 1.27670 0.44410
C15A C 0.7527(4) 1.1324(5) 0.3854(3)
C16A C 0.7907(5) 0.6230(6) 0.5043(4)
H13A H 0.80080 0.58660 0.55610
H14A H 0.83100 0.68250 0.50650
H15A H 0.79780 0.57100 0.46330
C17A C 0.5006(5) 0.6255(7) 0.5648(5)
H16A H 0.44250 0.64150 0.53730
H17A H 0.51330 0.66200 0.61660
H18A H 0.50740 0.54710 0.57270
C18A C 0.5445(4) 0.8288(8) 0.3231(5)
H19A H 0.48400 0.81350 0.31060
H20A H 0.56890 0.80470 0.27890
H21A H 0.55360 0.90690 0.33110
C19A C 0.9333(4) 0.9384(7) 0.3678(4)
H22A H 0.99300 0.94810 0.39310
H23A H 0.92660 0.93520 0.30990
H24A H 0.91280 0.87080 0.38660
C20A C 0.9356(7) 1.3004(8) 0.5085(6)
H25A H 0.99200 1.30610 0.49770
H26A H 0.94030 1.28390 0.56500
H27A H 0.90560 1.36910 0.49540
C21A C 0.6572(5) 1.1494(6) 0.3581(5)
H28A H 0.64230 1.22120 0.37480
H29A H 0.62770 1.09380 0.38210
H30A H 0.64060 1.14390 0.30000
N1A N 0.6568(4) 0.5133(5) 0.2367(4)
C1A C 0.7061(6) 0.4189(7) 0.2235(6)
H1A H 0.71060 0.41780 0.16710
H2A H 0.67640 0.35220 0.23350
C2A C 0.6240(6) 0.4979(7) 0.3098(5)
H3A H 0.58680 0.43460 0.30330
H4A H 0.59240 0.56240 0.31900
H5A H 0.67120 0.48660 0.35550
C3A C 0.5829(7) 0.5326(11) 0.1687(6)
H6A H 0.54220 0.47360 0.16610
H7A H 0.60220 0.53540 0.11880
H8A H 0.55610 0.60150 0.17670
N2A N 0.7323(5) 1.0027(6) -0.3640(4)
N3A N 0.8520(4) 0.8367(6) -0.2825(4)
C22A C 0.8122(8) 0.9764(11) -0.3874(6)
H31A H 0.80510 0.98930 -0.44520
H32A H 0.85690 1.02560 -0.35900
C23A C 0.8390(7) 0.8648(9) -0.3697(6)
H33A H 0.89230 0.85240 -0.38700
H34A H 0.79590 0.81560 -0.40090
C24A C 0.7266(9) 1.1220(8) -0.3600(6)
H35A H 0.72000 1.15250 -0.41350
H36A H 0.77820 1.15060 -0.32550
H37A H 0.67800 1.14210 -0.33830
C25A C 0.6585(8) 0.9659(9) -0.4245(6)
H38A H 0.65940 0.99950 -0.47580
H39A H 0.60680 0.98690 -0.40820
H40A H 0.66030 0.88690 -0.42960
C26A C 0.8492(6) 0.7177(8) -0.2771(6)
H41A H 0.89570 0.68630 -0.29720
H42A H 0.79550 0.69120 -0.30900
H43A H 0.85450 0.69640 -0.22140
C27A C 0.9331(6) 0.8736(11) -0.2370(7)
H44A H 0.97800 0.84370 -0.26020
H45A H 0.94080 0.84910 -0.18180
H46A H 0.93520 0.95290 -0.23840
C28A C 0.6985(8) 0.3997(14) -0.2383(9)
C29A C 0.7784(10) 0.4009(16) -0.1866(7)
H47A H 0.78330 0.40380 -0.13070
C30A C 0.8511(8) 0.3977(19) -0.2177(10)
H48A H 0.90520 0.39840 -0.18280
C31A C 0.8439(9) 0.3933(18) -0.3004(10)
H49A H 0.89300 0.39110 -0.32140
C32A C 0.7639(11) 0.3921(19) -0.3520(7)
H50A H 0.75900 0.38910 -0.40790
C33A C 0.6912(9) 0.3953(18) -0.3209(8)
H51A H 0.63710 0.39450 -0.35590
C34A C 0.6218(14) 0.407(2) -0.2136(12)
H52A H 0.63310 0.40970 -0.15540
H53A H 0.58660 0.34440 -0.23300
H54A H 0.59230 0.47370 -0.23540
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
P1 P2 2.182 1_555 1_555
P2 C10 1.859 1_555 1_555
Li1 P1 2.550 1_555 1_555
N1 Li1 2.145 1_555 1_555
C1 N1 1.447 1_555 1_555
H1 C1 0.981 1_555 1_555
H2 C1 0.979 1_555 1_555
C2 N1 1.471 1_555 1_555
H3 C2 0.970 1_555 1_555
H4 C2 0.970 1_555 1_555
H5 C2 0.970 1_555 1_555
C3 N1 1.485 1_555 1_555
H6 C3 0.969 1_555 1_555
H7 C3 0.970 1_555 1_555
H8 C3 0.970 1_555 1_555
C4 P1 1.845 1_555 1_555
C5 C4 1.430 1_555 1_555
C6 C5 1.386 1_555 1_555
H9 C6 0.939 1_555 1_555
C7 C6 1.395 1_555 1_555
C8 C7 1.379 1_555 1_555
H10 C8 0.941 1_555 1_555
C9 C4 1.418 1_555 1_555
C10 C11 1.413 1_555 1_555
C11 C12 1.398 1_555 1_555
C12 H11 0.941 1_555 1_555
C13 C12 1.379 1_555 1_555
C14 C13 1.387 1_555 1_555
H12 C14 0.940 1_555 1_555
C15 C10 1.406 1_555 1_555
C16 C5 1.496 1_555 1_555
H13 C16 0.970 1_555 1_555
H14 C16 0.970 1_555 1_555
H15 C16 0.970 1_555 1_555
C17 C7 1.510 1_555 1_555
H16 C17 0.970 1_555 1_555
H17 C17 0.970 1_555 1_555
H18 C17 0.970 1_555 1_555
C18 C9 1.527 1_555 1_555
H19 C18 0.969 1_555 1_555
H20 C18 0.971 1_555 1_555
H21 C18 0.971 1_555 1_555
C19 C11 1.512 1_555 1_555
H22 C19 0.970 1_555 1_555
H23 C19 0.970 1_555 1_555
H24 C19 0.970 1_555 1_555
C20 C13 1.524 1_555 1_555
H25 C20 0.970 1_555 1_555
H26 C20 0.971 1_555 1_555
H27 C20 0.970 1_555 1_555
C21 C15 1.520 1_555 1_555
H28 C21 0.969 1_555 1_555
H29 C21 0.971 1_555 1_555
H30 C21 0.970 1_555 1_555
Li2 N2 2.148 1_555 1_555
N2 C22 1.467 1_555 1_555
N3 Li2 2.116 1_555 1_555
C22 H31 0.980 1_555 1_555
H32 C22 0.980 1_555 1_555
C23 N3 1.495 1_555 1_555
H33 C23 0.981 1_555 1_555
H34 C23 0.981 1_555 1_555
C24 N2 1.463 1_555 1_555
H35 C24 0.970 1_555 1_555
H36 C24 0.971 1_555 1_555
H37 C24 0.970 1_555 1_555
C25 N2 1.462 1_555 1_555
H38 C25 0.970 1_555 1_555
H39 C25 0.970 1_555 1_555
H40 C25 0.970 1_555 1_555
C26 N3 1.458 1_555 1_555
H41 C26 0.970 1_555 1_555
H42 C26 0.970 1_555 1_555
H43 C26 0.970 1_555 1_555
C27 N3 1.436 1_555 1_555
H44 C27 0.970 1_555 1_555
H45 C27 0.969 1_555 1_555
H46 C27 0.970 1_555 1_555
C28 C29 1.390 1_555 1_555
C29 H47 0.940 1_555 1_555
H47 C32A 0.766 1_555 1_555
C30 C29 1.391 1_555 1_555
H48 C30 0.940 1_555 1_555
C31 H49 0.939 1_555 1_555
H49 C34A 0.717 1_555 1_555
C32 C31 1.390 1_555 1_555
H50 C32 0.940 1_555 1_555
C33 C28 1.389 1_555 1_555
H51 C33 0.941 1_555 1_555
C34 H52 0.969 1_555 1_555
H52 C31A 0.933 1_555 1_555
H53 C34 0.966 1_555 1_555
H54 C34 0.975 1_555 1_555
P1A Li1 2.550 1_555 1_555
P2A P2 2.248 1_555 1_555
C4A P1A 1.845 1_555 1_555
C5A C4A 1.430 1_555 1_555
C6A C5A 1.386 1_555 1_555
H9A C6A 0.939 1_555 1_555
C7A C6A 1.395 1_555 1_555
C8A C7A 1.379 1_555 1_555
H10A C8A 0.941 1_555 1_555
C9A C4A 1.418 1_555 1_555
C10A P2A 1.859 1_555 1_555
C11A C10A 1.413 1_555 1_555
C12A C11A 1.398 1_555 1_555
H11A C12A 0.941 1_555 1_555
C13A C12A 1.379 1_555 1_555
C14A C13A 1.387 1_555 1_555
H12A C14A 0.940 1_555 1_555
C15A C10A 1.406 1_555 1_555
C16A C5A 1.496 1_555 1_555
H13A C16A 0.970 1_555 1_555
H14A C16A 0.970 1_555 1_555
H15A C16A 0.970 1_555 1_555
C17A C7A 1.510 1_555 1_555
H16A C17A 0.970 1_555 1_555
H17A C17A 0.970 1_555 1_555
H18A C17A 0.970 1_555 1_555
C18A C9A 1.527 1_555 1_555
H19A C18A 0.969 1_555 1_555
H20A C18A 0.971 1_555 1_555
H21A C18A 0.971 1_555 1_555
C19A C11A 1.512 1_555 1_555
H22A C19A 0.970 1_555 1_555
H23A C19A 0.970 1_555 1_555
H24A C19A 0.970 1_555 1_555
C20A C13A 1.524 1_555 1_555
H25A C20A 0.970 1_555 1_555
H26A C20A 0.971 1_555 1_555
H27A C20A 0.970 1_555 1_555
C21A C15A 1.520 1_555 1_555
H28A C21A 0.969 1_555 1_555
H29A C21A 0.971 1_555 1_555
H30A C21A 0.970 1_555 1_555
N1A Li1 2.145 1_555 1_555
C1A C1 1.500 1_555 1_555
H1A C1A 0.981 1_555 1_555
H2A C1A 0.979 1_555 1_555
C2A N1A 1.471 1_555 1_555
H3A C2A 0.970 1_555 1_555
H4A C2A 0.970 1_555 1_555
H5A C2A 0.970 1_555 1_555
C3A N1A 1.485 1_555 1_555
H6A C3A 0.969 1_555 1_555
H7A C3A 0.970 1_555 1_555
H8A C3A 0.970 1_555 1_555
N2A Li2 2.148 1_555 1_555
N3A Li2 2.116 1_555 1_555
C22A N2A 1.467 1_555 1_555
H31A C22A 0.980 1_555 1_555
H32A C22A 0.980 1_555 1_555
C23A N3A 1.495 1_555 1_555
H33A C23A 0.981 1_555 1_555
H34A C23A 0.981 1_555 1_555
C24A N2A 1.463 1_555 1_555
H35A C24A 0.970 1_555 1_555
H36A C24A 0.971 1_555 1_555
H37A C24A 0.970 1_555 1_555
C25A N2A 1.462 1_555 1_555
H38A C25A 0.970 1_555 1_555
H39A C25A 0.970 1_555 1_555
H40A C25A 0.970 1_555 1_555
C26A N3A 1.458 1_555 1_555
H41A C26A 0.970 1_555 1_555
H42A C26A 0.970 1_555 1_555
H43A C26A 0.970 1_555 1_555
C27A N3A 1.436 1_555 1_555
H44A C27A 0.970 1_555 1_555
H45A C27A 0.969 1_555 1_555
H46A C27A 0.970 1_555 1_555
C28A C28 1.792 1_555 1_555
C29A C28 1.412 1_555 1_555
H47A C32 0.766 1_555 1_555
C30A C28 0.968 1_555 1_555
H48A C30A 0.940 1_555 1_555
C31A C28 1.054 1_555 1_555
H49A C34 0.717 1_555 1_555
C32A C28 1.528 1_555 1_555
H50A C32A 0.940 1_555 1_555
C33A H47 1.006 1_555 1_555
H51A C30 1.228 1_555 1_555
C34A C30 1.344 1_555 1_555
H52A C31 0.933 1_555 1_555
H53A C31 1.286 1_555 1_555
H54A C34A 0.975 1_555 1_555
C8 C9 1.395 1_555 1_555
C14 C15 1.385 1_555 1_555
C22 C23 1.442 1_555 1_555
C29 C28A 1.412 1_555 1_555
C29 C32A 1.054 1_555 1_555
C30 C28A 0.968 1_555 1_555
C30 C33A 1.049 1_555 1_555
C31 C28A 1.054 1_555 1_555
C31 C34A 0.576 1_555 1_555
C32 C33 1.391 1_555 1_555
C32 C28A 1.528 1_555 1_555
C32 C29A 1.054 1_555 1_555
C33 H47A 1.006 1_555 1_555
C33 C30A 1.049 1_555 1_555
H51 C30A 1.228 1_555 1_555
C34 C30A 1.344 1_555 1_555
C34 C31A 0.576 1_555 1_555
H53 C31A 1.286 1_555 1_555
P1A P2A 2.182 1_555 1_555
C8A C9A 1.395 1_555 1_555
C14A C15A 1.385 1_555 1_555
N1A C1A 1.447 1_555 1_555
C22A C23A 1.442 1_555 1_555
C28A C29A 1.390 1_555 1_555
C28A C33A 1.389 1_555 1_555
C29A H47A 0.940 1_555 1_555
C29A C30A 1.391 1_555 1_555
C31A H49A 0.939 1_555 1_555
C31A C32A 1.390 1_555 1_555
C32A C33A 1.391 1_555 1_555
C33A H51A 0.941 1_555 1_555
C34A H52A 0.969 1_555 1_555
C34A H53A 0.966 1_555 1_555
#END

data_CSD_CIF_YEHTOU
_audit_creation_date 1995-03-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEHTOU
_chemical_formula_sum 'C36 H54 Li2 O8'
_chemical_formula_moiety
;
C20 H22 Li1 1-,C16 H32 Li1 O8 1+
;
_journal_coden_Cambridge 4
_journal_volume 116
_journal_year 1994
_journal_page_first 6466
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"F.Zaegel"
"J.C.Gallucci"
"P.Meunier"
"B.Gautheron"
"M.R.Sivik"
"L.A.Paquette"
_chemical_name_systematic
;
bis(η⁵-Isodicyclopentadiene)-lithium bis(12-crown-4)-lithium
;
_cell_volume   1703.610
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.23
_exptl_special_details
;
becomes green on exposure to light or air

;
_diffrn_ambient_temperature 203
_refine_special_details
;
One of the crown molecules is disordered over two positions with occupancy 
factors of 0.69 and 0.31.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.054
_refine_ls_wR_factor_gt 0.054
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.818(1)
_cell_length_b 16.129(2)
_cell_length_c 9.871(1)
_cell_angle_alpha 107.05(1)
_cell_angle_beta 108.23(1)
_cell_angle_gamma 88.70(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.53
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.5565(2) 0.1981(1) 0.4620(2)
O2 O 0.5289(2) 0.3706(1) 0.4776(2)
O3 O 0.3235(2) 0.3212(1) 0.2361(2)
O4 O 0.3495(2) 0.1495(1) 0.2224(2)
C1 C 0.5619(3) 0.2578(2) 0.6002(3)
C2 C 0.6034(3) 0.3438(2) 0.6020(3)
C3 C 0.4203(3) 0.4012(2) 0.4956(4)
C4 C 0.3429(3) 0.4050(2) 0.3466(4)
C5 C 0.2254(3) 0.2690(3) 0.2323(5)
C6 C 0.2362(3) 0.1786(3) 0.1595(4)
C7 C 0.3605(3) 0.1246(2) 0.3532(4)
C8 C 0.4879(3) 0.1179(2) 0.4251(4)
O5 O 0.6981(4) 0.2693(3) 0.3098(5)
O6 O 0.5636(4) 0.1187(3) 0.1241(6)
O7 O 0.4290(5) 0.2350(4) 0.0008(6)
O8 O 0.5636(4) 0.3886(3) 0.1870(5)
C9 C 0.7475(5) 0.1851(4) 0.2972(6)
C10 C 0.6884(6) 0.1236(3) 0.1469(7)
C11 C 0.4906(6) 0.0951(3) -0.0296(6)
C12 C 0.4766(5) 0.1688(3) -0.0926(5)
C13 C 0.4176(5) 0.3143(5) -0.0395(7)
C14 C 0.5307(5) 0.3703(3) 0.0285(6)
C15 C 0.6910(5) 0.4030(3) 0.2600(7)
C16 C 0.7514(4) 0.3216(3) 0.2487(5)
O9? O 0.418(1) 0.2045(7) -0.010(2)
O10? O 0.5172(8) 0.3716(7) 0.150(1)
O11? O 0.701(1) 0.2988(7) 0.316(2)
O12? O 0.603(1) 0.1308(8) 0.162(1)
C17? C 0.438(1) 0.2595(8) -0.085(1)
C18? C 0.432(2) 0.355(1) 0.007(2)
C19? C 0.635(1) 0.3906(7) 0.157(1)
C20? C 0.714(1) 0.382(1) 0.307(1)
C21? C 0.7709(9) 0.2355(7) 0.253(1)
C22? C 0.723(1) 0.146(1) 0.240(2)
C23? C 0.576(1) 0.1074(6) 0.004(1)
C24? C 0.442(1) 0.1170(9) -0.066(1)
Li1 Li 0.5005(5) 0.2556(4) 0.2523(6)
C25 C 0.0734(2) -0.0013(2) 0.3103(3)
C26 C 0.0808(3) 0.0865(2) 0.3961(4)
C27 C 0.1637(3) 0.0941(2) 0.5378(3)
C28 C 0.2097(3) 0.0130(2) 0.5397(3)
C29 C 0.1514(2) -0.0462(2) 0.3978(3)
C30 C 0.1524(2) -0.1365(2) 0.2967(3)
C31 C 0.2174(3) -0.1281(2) 0.1861(3)
C32 C 0.1313(3) -0.0789(2) 0.0884(3)
C33 C 0.0264(3) -0.0638(2) 0.1544(3)
C34 C 0.0228(3) -0.1500(2) 0.1921(3)
Li2 Li 0.00000 0.00000 0.50000
C35 C 0.8699(2) 0.5573(2) 0.1283(3)
C36 C 0.8016(2) 0.4954(2) -0.0043(3)
C37 C 0.8460(3) 0.4140(2) 0.0011(3)
C38 C 0.9383(3) 0.4251(2) 0.1381(4)
C39 C 0.9533(2) 0.5146(2) 0.2152(3)
C40 C 1.0106(3) 0.5812(2) 0.3652(3)
C41 C 0.9154(3) 0.6012(2) 0.4458(3)
C42 C 0.8217(3) 0.6469(2) 0.3479(3)
C43 C 0.8761(3) 0.6499(2) 0.2248(3)
C44 C 1.0093(3) 0.6637(2) 0.3169(3)
Li3 Li 1.00000 0.50000 0.00000
H1 H 0.03670 0.13320 0.36350
H2 H 0.18610 0.14770 0.62220
H3 H 0.27040 0.00020 0.62330
H4 H 0.17900 -0.18110 0.34660
H5 H 0.29490 -0.09490 0.24000
H6 H 0.22910 -0.18560 0.12490
H7 H 0.16990 -0.02350 0.09750
H8 H 0.10340 -0.11420 -0.01690
H9 H -0.04880 -0.05040 0.08990
H10 H 0.00850 -0.20150 0.10440
H11 H -0.03550 -0.15260 0.24320
H12 H 0.73590 0.50650 -0.08500
H13 H 0.81720 0.35860 -0.07770
H14 H 0.98320 0.37920 0.17270
H15 H 1.08870 0.56850 0.42440
H16 H 0.87970 0.54750 0.44800
H17 H 0.95000 0.63980 0.54820
H18 H 0.74410 0.61320 0.30390
H19 H 0.81240 0.70570 0.40680
H20 H 0.84540 0.69250 0.17170
H21 H 1.02910 0.71720 0.40130
H22 H 1.06140 0.66250 0.25630
H23 H 0.48250 0.26030 0.61210
H24 H 0.61800 0.24010 0.68170
H25 H 0.68510 0.34120 0.59760
H26 H 0.60280 0.38690 0.69540
H27 H 0.38230 0.36130 0.52950
H28 H 0.43450 0.45920 0.56870
H29 H 0.38150 0.44600 0.31560
H30 H 0.26570 0.42500 0.35430
H31 H 0.22630 0.27610 0.33470
H32 H 0.15010 0.28750 0.17660
H33 H 0.22390 0.17110 0.05360
H34 H 0.17430 0.14310 0.16850
H35 H 0.32920 0.16850 0.42170
H36 H 0.31610 0.06830 0.32530
H37 H 0.51710 0.07230 0.35660
H38 H 0.49800 0.10260 0.51700
H39 H 0.83330 0.19190 0.31330
H40 H 0.73480 0.16190 0.37310
H41 H 0.71870 0.06610 0.14120
H42 H 0.70410 0.14470 0.07040
H43 H 0.52720 0.04910 -0.08780
H44 H 0.41130 0.07320 -0.03770
H45 H 0.42160 0.15100 -0.19540
H46 H 0.55420 0.18980 -0.09140
H47 H 0.39480 0.29980 -0.14860
H48 H 0.35530 0.34630 -0.00510
H49 H 0.51930 0.42470 0.00200
H50 H 0.59340 0.34000 -0.00760
H51 H 0.72410 0.43830 0.21380
H52 H 0.70630 0.43450 0.36610
H53 H 0.83670 0.33450 0.30520
H54 H 0.74140 0.29090 0.14360
H55? H 0.51760 0.25230 -0.09650
H56? H 0.37750 0.24610 -0.18410
H57? H 0.35150 0.36250 0.01600
H58? H 0.44870 0.39480 -0.04350
H59? H 0.65510 0.34920 0.07410
H60? H 0.64530 0.44990 0.15250
H61? H 0.69190 0.42360 0.38700
H62? H 0.79780 0.39520 0.31810
H63? H 0.76560 0.23830 0.15290
H64? H 0.85450 0.24630 0.31690
H65? H 0.73580 0.14200 0.34110
H66? H 0.76560 0.10170 0.18850
H67? H 0.62380 0.14580 -0.02110
H68? H 0.59380 0.04690 -0.03400
H69? H 0.39400 0.07900 -0.03990
H70? H 0.42110 0.10090 -0.17520
C25A C -0.0734(2) 0.0013(2) 0.6897(3)
C26A C -0.0808(3) -0.0865(2) 0.6039(4)
C27A C -0.1637(3) -0.0941(2) 0.4622(3)
C28A C -0.2097(3) -0.0130(2) 0.4603(3)
C29A C -0.1514(2) 0.0462(2) 0.6022(3)
C33A C -0.0264(3) 0.0638(2) 0.8456(3)
H1A H -0.03670 -0.13320 0.63650
H2A H -0.18610 -0.14770 0.37780
H3A H -0.27040 -0.00020 0.37670
C30A C -0.1524(2) 0.1365(2) 0.7033(3)
C32A C -0.1313(3) 0.0789(2) 0.9116(3)
C34A C -0.0228(3) 0.1500(2) 0.8079(3)
H9A H 0.04880 0.05040 0.91010
C31A C -0.2174(3) 0.1281(2) 0.8139(3)
H4A H -0.17900 0.18110 0.65340
H7A H -0.16990 0.02350 0.90250
H8A H -0.10340 0.11420 1.01690
H10A H -0.00850 0.20150 0.89560
H11A H 0.03550 0.15260 0.75680
H5A H -0.29490 0.09490 0.76000
H6A H -0.22910 0.18560 0.87510
C35A C 1.1301(2) 0.4427(2) -0.1283(3)
C36A C 1.1984(2) 0.5046(2) 0.0043(3)
C37A C 1.1540(3) 0.5860(2) -0.0011(3)
C38A C 1.0617(3) 0.5749(2) -0.1381(4)
C39A C 1.0467(2) 0.4854(2) -0.2152(3)
C43A C 1.1239(3) 0.3501(2) -0.2248(3)
H12A H 1.26410 0.49350 0.08500
H13A H 1.18280 0.64140 0.07770
H14A H 1.01680 0.62080 -0.17270
C40A C 0.9894(3) 0.4188(2) -0.3652(3)
C42A C 1.1783(3) 0.3531(2) -0.3479(3)
C44A C 0.9907(3) 0.3363(2) -0.3169(3)
H20A H 1.15460 0.30750 -0.17170
C41A C 1.0846(3) 0.3988(2) -0.4458(3)
H15A H 0.91130 0.43150 -0.42440
H18A H 1.25590 0.38680 -0.30390
H19A H 1.18760 0.29430 -0.40680
H21A H 0.97090 0.28280 -0.40130
H22A H 0.93860 0.33750 -0.25630
H16A H 1.12030 0.45250 -0.44800
H17A H 1.05000 0.36020 -0.54820
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.404 1_555 1_555
O2 C2 1.445 1_555 1_555
O3 C4 1.436 1_555 1_555
O4 C6 1.422 1_555 1_555
C1 C2 1.475 1_555 1_555
C2 H25 0.979 1_555 1_555
C3 O2 1.409 1_555 1_555
C4 C3 1.487 1_555 1_555
C5 O3 1.433 1_555 1_555
C6 C5 1.447 1_555 1_555
C7 O4 1.429 1_555 1_555
C8 O1 1.432 1_555 1_555
O5 C9 1.453 1_555 1_555
O6 C10 1.421 1_555 1_555
O7 C12 1.424 1_555 1_555
O8 C14 1.428 1_555 1_555
C9 C10 1.481 1_555 1_555
C10 H41 0.979 1_555 1_555
C11 O6 1.431 1_555 1_555
C12 C11 1.479 1_555 1_555
C13 O7 1.439 1_555 1_555
C14 C13 1.480 1_555 1_555
C15 O8 1.442 1_555 1_555
C16 O5 1.426 1_555 1_555
Li1 O1 2.413 1_555 1_555
C25 C26 1.409 1_555 1_555
C26 C27 1.407 1_555 1_555
C27 C28 1.408 1_555 1_555
C28 C29 1.411 1_555 1_555
C29 C25 1.399 1_555 1_555
C30 C29 1.507 1_555 1_555
C31 C30 1.555 1_555 1_555
C32 C31 1.547 1_555 1_555
C33 C25 1.508 1_555 1_555
C34 C30 1.534 1_555 1_555
Li2 C25 2.292 1_555 1_555
C35 C36 1.404 1_555 1_555
C36 C37 1.412 1_555 1_555
C37 C38 1.412 1_555 1_555
C38 C39 1.406 1_555 1_555
C39 C35 1.403 1_555 1_555
C40 C39 1.509 1_555 1_555
C41 C40 1.548 1_555 1_555
C42 C41 1.554 1_555 1_555
C43 C35 1.507 1_555 1_555
C44 C40 1.538 1_555 1_555
Li3 C35 2.300 1_555 1_555
H1 C26 0.981 1_555 1_555
H2 C27 0.981 1_555 1_555
H3 C28 0.980 1_555 1_555
H4 C30 0.980 1_555 1_555
H5 C31 0.979 1_555 1_555
H6 C31 0.981 1_555 1_555
H7 C32 0.980 1_555 1_555
H8 C32 0.980 1_555 1_555
H9 C33 0.980 1_555 1_555
H10 C34 0.980 1_555 1_555
H11 C34 0.981 1_555 1_555
H12 C36 0.980 1_555 1_555
H13 C37 0.980 1_555 1_555
H14 C38 0.982 1_555 1_555
H15 C40 0.980 1_555 1_555
H16 C41 0.981 1_555 1_555
H17 C41 0.980 1_555 1_555
H18 C42 0.980 1_555 1_555
H19 C42 0.981 1_555 1_555
H20 C43 0.979 1_555 1_555
H21 C44 0.979 1_555 1_555
H22 C44 0.980 1_555 1_555
H23 C1 0.980 1_555 1_555
H24 C1 0.980 1_555 1_555
H26 C2 0.980 1_555 1_555
H27 C3 0.980 1_555 1_555
H28 C3 0.980 1_555 1_555
H29 C4 0.979 1_555 1_555
H30 C4 0.979 1_555 1_555
H31 C5 0.980 1_555 1_555
H32 C5 0.980 1_555 1_555
H33 C6 0.980 1_555 1_555
H34 C6 0.980 1_555 1_555
H35 C7 0.979 1_555 1_555
H36 C7 0.980 1_555 1_555
H37 C8 0.980 1_555 1_555
H38 C8 0.980 1_555 1_555
H39 C9 0.980 1_555 1_555
H40 C9 0.980 1_555 1_555
H42 C10 0.981 1_555 1_555
H43 C11 0.979 1_555 1_555
H44 C11 0.980 1_555 1_555
H45 C12 0.980 1_555 1_555
H46 C12 0.980 1_555 1_555
H47 C13 0.980 1_555 1_555
H48 C13 0.980 1_555 1_555
H49 C14 0.982 1_555 1_555
H50 C14 0.981 1_555 1_555
H51 C15 0.979 1_555 1_555
H52 C15 0.980 1_555 1_555
H53 C16 0.980 1_555 1_555
H54 C16 0.980 1_555 1_555
C25A Li2 2.292 1_555 1_555
C26A Li2 2.329 1_555 1_555
C27A Li2 2.353 1_555 1_555
C28A Li2 2.389 1_555 1_555
C29A Li2 2.324 1_555 1_555
C33A C25A 1.508 1_555 1_555
H1A C26A 0.981 1_555 1_555
H2A C27A 0.981 1_555 1_555
H3A C28A 0.980 1_555 1_555
C30A C29A 1.507 1_555 1_555
C32A C33A 1.555 1_555 1_555
C34A C33A 1.546 1_555 1_555
H9A C33A 0.980 1_555 1_555
C31A C30A 1.555 1_555 1_555
H4A C30A 0.980 1_555 1_555
H7A C32A 0.980 1_555 1_555
H8A C32A 0.980 1_555 1_555
H10A C34A 0.980 1_555 1_555
H11A C34A 0.981 1_555 1_555
H5A C31A 0.979 1_555 1_555
H6A C31A 0.981 1_555 1_555
C35A Li3 2.300 1_555 1_555
C36A Li3 2.334 1_555 1_555
C37A Li3 2.318 1_555 1_555
C38A Li3 2.340 1_555 1_555
C39A Li3 2.304 1_555 1_555
C43A C35A 1.507 1_555 1_555
H12A C36A 0.980 1_555 1_555
H13A C37A 0.980 1_555 1_555
H14A C38A 0.982 1_555 1_555
C40A C39A 1.509 1_555 1_555
C42A C43A 1.555 1_555 1_555
C44A C43A 1.535 1_555 1_555
H20A C43A 0.979 1_555 1_555
C41A C40A 1.548 1_555 1_555
H15A C40A 0.980 1_555 1_555
H18A C42A 0.980 1_555 1_555
H19A C42A 0.981 1_555 1_555
H21A C44A 0.979 1_555 1_555
H22A C44A 0.980 1_555 1_555
H16A C41A 0.981 1_555 1_555
H17A C41A 0.980 1_555 1_555
O2 Li1 2.375 1_555 1_555
O3 Li1 2.304 1_555 1_555
O4 Li1 2.390 1_555 1_555
C7 C8 1.467 1_555 1_555
O5 Li1 2.224 1_555 1_555
O6 Li1 2.431 1_555 1_555
O7 Li1 2.281 1_555 1_555
O8 Li1 2.600 1_555 1_555
C15 C16 1.472 1_555 1_555
C26 Li2 2.329 1_555 1_555
C27 Li2 2.353 1_555 1_555
C28 Li2 2.389 1_555 1_555
C29 Li2 2.324 1_555 1_555
C32 C33 1.555 1_555 1_555
C33 C34 1.546 1_555 1_555
C36 Li3 2.334 1_555 1_555
C37 Li3 2.318 1_555 1_555
C38 Li3 2.340 1_555 1_555
C39 Li3 2.304 1_555 1_555
C42 C43 1.555 1_555 1_555
C43 C44 1.535 1_555 1_555
C25A C26A 1.409 1_555 1_555
C25A C29A 1.399 1_555 1_555
C26A C27A 1.407 1_555 1_555
C27A C28A 1.408 1_555 1_555
C28A C29A 1.411 1_555 1_555
C30A C34A 1.534 1_555 1_555
C32A C31A 1.547 1_555 1_555
C35A C36A 1.404 1_555 1_555
C35A C39A 1.403 1_555 1_555
C36A C37A 1.412 1_555 1_555
C37A C38A 1.412 1_555 1_555
C38A C39A 1.406 1_555 1_555
C40A C44A 1.538 1_555 1_555
C42A C41A 1.554 1_555 1_555
#END

data_CSD_CIF_YEHTOU10
_audit_creation_date 1996-09-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YEHTOU10
_database_code_depnum_ccdc_archive 'CCDC 126911'
_chemical_formula_sum 'C36 H54 Li2 O8'
_chemical_formula_moiety
;
C20 H22 Li1 1-,C16 H32 Li1 O8 1+
;
_journal_coeditor_code "IUCr BK1216"
_journal_coden_Cambridge 591
_journal_volume 52
_journal_year 1996
_journal_page_first 1673
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"J.C.Gallucci"
"M.R.Sivik"
"L.A.Paquette"
"F.Zaegel"
"P.Meunier"
"B.Gautheron"
_chemical_name_systematic
;
bis(1,4,7,10-Tetraoxacyclododecane)-lithium 
bis((1,2,3,3a,7a-η⁵)-4,5,6,7-tetrahydro-4,7-methanoindenido)-lithium
;
_cell_volume   1703.610
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.225
_diffrn_ambient_temperature 203
_refine_special_details
;
One of the crown ether molecules is disordered over two orientations with 
occupancies 0.69:0.31.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.054
_refine_ls_wR_factor_gt 0.054
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 11.818(1)
_cell_length_b 16.129(2)
_cell_length_c 9.871(1)
_cell_angle_alpha 107.05(1)
_cell_angle_beta 108.23(1)
_cell_angle_gamma 88.70(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.53
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.5565(2) 0.1981(1) 0.4620(2)
O2 O 0.5289(2) 0.3706(1) 0.4776(2)
O3 O 0.3235(2) 0.3212(1) 0.2361(2)
O4 O 0.3495(2) 0.1495(1) 0.2224(2)
C1 C 0.5619(3) 0.2578(2) 0.6002(3)
C2 C 0.6034(3) 0.3438(2) 0.6020(3)
C3 C 0.4203(3) 0.4012(2) 0.4956(4)
C4 C 0.3429(3) 0.4050(2) 0.3466(4)
C5 C 0.2254(3) 0.2690(3) 0.2323(5)
C6 C 0.2362(3) 0.1786(3) 0.1595(4)
C7 C 0.3605(3) 0.1246(2) 0.3532(4)
C8 C 0.4879(3) 0.1179(2) 0.4251(4)
O5 O 0.6981(4) 0.2693(3) 0.3098(5)
O6 O 0.5636(4) 0.1187(3) 0.1241(5)
O7 O 0.4290(5) 0.2350(4) 0.0008(6)
O8 O 0.5636(4) 0.3887(3) 0.1870(5)
C9 C 0.7475(5) 0.1851(4) 0.2972(6)
C10 C 0.6884(6) 0.1236(3) 0.1469(7)
C11 C 0.4906(6) 0.0951(3) -0.0296(6)
C12 C 0.4766(5) 0.1688(3) -0.0926(5)
C13 C 0.4176(5) 0.3143(5) -0.0395(7)
C14 C 0.5307(5) 0.3703(3) 0.0285(6)
C15 C 0.6910(5) 0.4030(3) 0.2600(7)
C16 C 0.7514(4) 0.3216(3) 0.2487(5)
O9? O 0.418(1) 0.2045(7) -0.010(2)
O10? O 0.5172(8) 0.3716(7) 0.150(1)
O11? O 0.701(1) 0.2988(7) 0.316(2)
O12? O 0.603(1) 0.1308(8) 0.162(1)
C17? C 0.438(1) 0.2595(8) -0.085(1)
C18? C 0.432(2) 0.3547(10) 0.007(2)
C19? C 0.635(1) 0.3906(7) 0.157(1)
C20? C 0.714(1) 0.3821(9) 0.307(1)
C21? C 0.7709(9) 0.2355(7) 0.253(1)
C22? C 0.723(1) 0.146(1) 0.240(2)
C23? C 0.576(1) 0.1074(6) 0.004(1)
C24? C 0.442(1) 0.1170(9) -0.066(1)
Li1 Li 0.5005(5) 0.2556(4) 0.2523(6)
C25 C 0.0734(2) -0.0013(2) 0.3103(3)
C26 C 0.0808(3) 0.0865(2) 0.3961(3)
C27 C 0.1637(3) 0.0941(2) 0.5378(3)
C28 C 0.2097(3) 0.0130(2) 0.5397(3)
C29 C 0.1514(2) -0.0462(2) 0.3978(3)
C30 C 0.1524(3) -0.1365(2) 0.2967(3)
C31 C 0.2174(3) -0.1281(2) 0.1861(3)
C32 C 0.1313(3) -0.0789(2) 0.0884(3)
C33 C 0.0264(3) -0.0638(2) 0.1544(3)
C34 C 0.0228(3) -0.1500(2) 0.1921(3)
Li2 Li 0.00000 0.00000 0.50000
C35 C 0.8699(2) 0.5573(2) 0.1283(3)
C36 C 0.8016(2) 0.4954(2) -0.0043(3)
C37 C 0.8460(3) 0.4140(2) 0.0011(3)
C38 C 0.9383(3) 0.4251(2) 0.1381(4)
C39 C 0.9533(2) 0.5146(2) 0.2152(3)
C40 C 1.0106(3) 0.5812(2) 0.3652(3)
C41 C 0.9154(3) 0.6012(2) 0.4458(3)
C42 C 0.8217(3) 0.6469(2) 0.3479(3)
C43 C 0.8761(3) 0.6499(2) 0.2248(3)
C44 C 1.0093(3) 0.6637(2) 0.3169(3)
Li3 Li 1.00000 0.50000 0.00000
H1 H 0.03670 0.13320 0.36350
H2 H 0.18610 0.14770 0.62220
H3 H 0.27040 0.00020 0.62330
H4 H 0.17900 -0.18110 0.34660
H5 H 0.29490 -0.09490 0.24000
H6 H 0.22910 -0.18560 0.12490
H7 H 0.16990 -0.02350 0.09750
H8 H 0.10340 -0.11420 -0.01690
H9 H -0.04880 -0.05040 0.08990
H10 H 0.00850 -0.20150 0.10440
H11 H -0.03550 -0.15260 0.24320
H12 H 0.73590 0.50650 -0.08500
H13 H 0.81720 0.35860 -0.07770
H14 H 0.98320 0.37920 0.17270
H15 H 1.08870 0.56850 0.42440
H16 H 0.87970 0.54750 0.44800
H17 H 0.95000 0.63980 0.54820
H18 H 0.74410 0.61320 0.30390
H19 H 0.81240 0.70570 0.40680
H20 H 0.84540 0.69250 0.17170
H21 H 1.02910 0.71720 0.40130
H22 H 1.06140 0.66250 0.25630
H23 H 0.48250 0.26030 0.61210
H24 H 0.61800 0.24010 0.68170
H25 H 0.68510 0.34120 0.59760
H26 H 0.60280 0.38680 0.69540
H27 H 0.38230 0.36130 0.52950
H28 H 0.43450 0.45920 0.56870
H29 H 0.38150 0.44600 0.31560
H30 H 0.26570 0.42500 0.35430
H31 H 0.22630 0.27610 0.33470
H32 H 0.15010 0.28750 0.17660
H33 H 0.22390 0.17110 0.05360
H34 H 0.17430 0.14310 0.16850
H35 H 0.32920 0.16850 0.42170
H36 H 0.31610 0.06830 0.32530
H37 H 0.51710 0.07230 0.35660
H38 H 0.49800 0.10260 0.51700
H39 H 0.83330 0.19190 0.31330
H40 H 0.73480 0.16190 0.37310
H41 H 0.71870 0.06610 0.14120
H42 H 0.70410 0.14470 0.07040
H43 H 0.52720 0.04910 -0.08780
H44 H 0.41130 0.07320 -0.03770
H45 H 0.42160 0.15100 -0.19540
H46 H 0.55420 0.18980 -0.09140
H47 H 0.39480 0.29980 -0.14860
H48 H 0.35530 0.34630 -0.00510
H49 H 0.51930 0.42470 0.00200
H50 H 0.59340 0.34000 -0.00760
H51 H 0.72410 0.43830 0.21380
H52 H 0.70630 0.43450 0.36610
H53 H 0.83670 0.33450 0.30520
H54 H 0.74140 0.29090 0.14360
H55? H 0.51760 0.25230 -0.09650
H56? H 0.37750 0.24610 -0.18410
H57? H 0.35150 0.36250 0.01600
H58? H 0.44870 0.39480 -0.04350
H59? H 0.65510 0.34920 0.07410
H60? H 0.64530 0.44990 0.15250
H61? H 0.69190 0.42360 0.38700
H62? H 0.79780 0.39520 0.31810
H63? H 0.76560 0.23830 0.15290
H64? H 0.85450 0.24630 0.31690
H65? H 0.73580 0.14200 0.34110
H66? H 0.76560 0.10170 0.18850
H67? H 0.62380 0.14580 -0.02110
H68? H 0.59380 0.04690 -0.03400
H69? H 0.39400 0.07900 -0.03990
H70? H 0.42110 0.10090 -0.17520
C25A C -0.0734(2) 0.0013(2) 0.6897(3)
C26A C -0.0808(3) -0.0865(2) 0.6039(3)
C27A C -0.1637(3) -0.0941(2) 0.4622(3)
C28A C -0.2097(3) -0.0130(2) 0.4603(3)
C29A C -0.1514(2) 0.0462(2) 0.6022(3)
C33A C -0.0264(3) 0.0638(2) 0.8456(3)
C32A C -0.1313(3) 0.0789(2) 0.9116(3)
C31A C -0.2174(3) 0.1281(2) 0.8139(3)
C30A C -0.1524(3) 0.1365(2) 0.7033(3)
H1A H -0.03670 -0.13320 0.63650
H2A H -0.18610 -0.14770 0.37780
H3A H -0.27040 -0.00020 0.37670
C34A C -0.0228(3) 0.1500(2) 0.8079(3)
H9A H 0.04880 0.05040 0.91010
H10A H -0.00850 0.20150 0.89560
H11A H 0.03550 0.15260 0.75680
H4A H -0.17900 0.18110 0.65340
H5A H -0.29490 0.09490 0.76000
H6A H -0.22910 0.18560 0.87510
H7A H -0.16990 0.02350 0.90250
H8A H -0.10340 0.11420 1.01690
C35A C 1.1301(2) 0.4427(2) -0.1283(3)
C36A C 1.1984(2) 0.5046(2) 0.0043(3)
C37A C 1.1540(3) 0.5860(2) -0.0011(3)
C38A C 1.0617(3) 0.5749(2) -0.1381(4)
C39A C 1.0467(2) 0.4854(2) -0.2152(3)
C43A C 1.1239(3) 0.3501(2) -0.2248(3)
C42A C 1.1783(3) 0.3531(2) -0.3479(3)
C41A C 1.0846(3) 0.3988(2) -0.4458(3)
C40A C 0.9894(3) 0.4188(2) -0.3652(3)
H12A H 1.26410 0.49350 0.08500
H13A H 1.18280 0.64140 0.07770
H14A H 1.01680 0.62080 -0.17270
C44A C 0.9907(3) 0.3363(2) -0.3169(3)
H20A H 1.15460 0.30750 -0.17170
H21A H 0.97090 0.28280 -0.40130
H22A H 0.93860 0.33750 -0.25630
H15A H 0.91130 0.43150 -0.42440
H16A H 1.12030 0.45250 -0.44800
H17A H 1.05000 0.36020 -0.54820
H18A H 1.25590 0.38680 -0.30390
H19A H 1.18760 0.29430 -0.40680
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.404 1_555 1_555
O2 C2 1.445 1_555 1_555
O3 C4 1.436 1_555 1_555
O4 C6 1.422 1_555 1_555
C1 C2 1.475 1_555 1_555
C2 H25 0.979 1_555 1_555
C3 O2 1.409 1_555 1_555
C4 C3 1.487 1_555 1_555
C5 O3 1.433 1_555 1_555
C6 C5 1.447 1_555 1_555
C7 O4 1.429 1_555 1_555
C8 O1 1.432 1_555 1_555
O5 C9 1.453 1_555 1_555
O6 C10 1.421 1_555 1_555
O7 C12 1.424 1_555 1_555
O8 C14 1.428 1_555 1_555
C9 C10 1.481 1_555 1_555
C10 H41 0.979 1_555 1_555
C11 O6 1.431 1_555 1_555
C12 C11 1.479 1_555 1_555
C13 O7 1.439 1_555 1_555
C14 C13 1.480 1_555 1_555
C15 O8 1.442 1_555 1_555
C16 O5 1.426 1_555 1_555
Li1 O1 2.413 1_555 1_555
C25 C26 1.409 1_555 1_555
C26 C27 1.407 1_555 1_555
C27 C28 1.408 1_555 1_555
C28 C29 1.411 1_555 1_555
C29 C25 1.399 1_555 1_555
C30 C29 1.507 1_555 1_555
C31 C30 1.555 1_555 1_555
C32 C31 1.547 1_555 1_555
C33 C25 1.508 1_555 1_555
C34 C30 1.534 1_555 1_555
Li2 C25 2.292 1_555 1_555
C35 C36 1.404 1_555 1_555
C36 C37 1.412 1_555 1_555
C37 C38 1.412 1_555 1_555
C38 C39 1.406 1_555 1_555
C39 C35 1.403 1_555 1_555
C40 C39 1.509 1_555 1_555
C41 C40 1.548 1_555 1_555
C42 C41 1.554 1_555 1_555
C43 C35 1.507 1_555 1_555
C44 C40 1.538 1_555 1_555
Li3 C35 2.300 1_555 1_555
H1 C26 0.981 1_555 1_555
H2 C27 0.981 1_555 1_555
H3 C28 0.980 1_555 1_555
H4 C30 0.980 1_555 1_555
H5 C31 0.979 1_555 1_555
H6 C31 0.981 1_555 1_555
H7 C32 0.980 1_555 1_555
H8 C32 0.980 1_555 1_555
H9 C33 0.980 1_555 1_555
H10 C34 0.980 1_555 1_555
H11 C34 0.981 1_555 1_555
H12 C36 0.980 1_555 1_555
H13 C37 0.980 1_555 1_555
H14 C38 0.982 1_555 1_555
H15 C40 0.980 1_555 1_555
H16 C41 0.981 1_555 1_555
H17 C41 0.980 1_555 1_555
H18 C42 0.980 1_555 1_555
H19 C42 0.981 1_555 1_555
H20 C43 0.979 1_555 1_555
H21 C44 0.979 1_555 1_555
H22 C44 0.980 1_555 1_555
H23 C1 0.980 1_555 1_555
H24 C1 0.980 1_555 1_555
H26 C2 0.980 1_555 1_555
H27 C3 0.980 1_555 1_555
H28 C3 0.980 1_555 1_555
H29 C4 0.979 1_555 1_555
H30 C4 0.979 1_555 1_555
H31 C5 0.980 1_555 1_555
H32 C5 0.980 1_555 1_555
H33 C6 0.980 1_555 1_555
H34 C6 0.980 1_555 1_555
H35 C7 0.979 1_555 1_555
H36 C7 0.980 1_555 1_555
H37 C8 0.980 1_555 1_555
H38 C8 0.980 1_555 1_555
H39 C9 0.980 1_555 1_555
H40 C9 0.980 1_555 1_555
H42 C10 0.981 1_555 1_555
H43 C11 0.979 1_555 1_555
H44 C11 0.980 1_555 1_555
H45 C12 0.980 1_555 1_555
H46 C12 0.980 1_555 1_555
H47 C13 0.980 1_555 1_555
H48 C13 0.980 1_555 1_555
H49 C14 0.982 1_555 1_555
H50 C14 0.981 1_555 1_555
H51 C15 0.979 1_555 1_555
H52 C15 0.980 1_555 1_555
H53 C16 0.980 1_555 1_555
H54 C16 0.980 1_555 1_555
C25A Li2 2.292 1_555 1_555
C26A Li2 2.329 1_555 1_555
C27A Li2 2.353 1_555 1_555
C28A Li2 2.389 1_555 1_555
C29A Li2 2.324 1_555 1_555
C33A C25A 1.508 1_555 1_555
C32A C33A 1.555 1_555 1_555
C31A C32A 1.547 1_555 1_555
C30A C29A 1.507 1_555 1_555
H1A C26A 0.981 1_555 1_555
H2A C27A 0.981 1_555 1_555
H3A C28A 0.980 1_555 1_555
C34A C33A 1.546 1_555 1_555
H9A C33A 0.980 1_555 1_555
H10A C34A 0.980 1_555 1_555
H11A C34A 0.981 1_555 1_555
H4A C30A 0.980 1_555 1_555
H5A C31A 0.979 1_555 1_555
H6A C31A 0.981 1_555 1_555
H7A C32A 0.980 1_555 1_555
H8A C32A 0.980 1_555 1_555
C35A Li3 2.300 1_555 1_555
C36A Li3 2.334 1_555 1_555
C37A Li3 2.318 1_555 1_555
C38A Li3 2.340 1_555 1_555
C39A Li3 2.304 1_555 1_555
C43A C35A 1.507 1_555 1_555
C42A C43A 1.555 1_555 1_555
C41A C42A 1.554 1_555 1_555
C40A C39A 1.509 1_555 1_555
H12A C36A 0.980 1_555 1_555
H13A C37A 0.980 1_555 1_555
H14A C38A 0.982 1_555 1_555
C44A C43A 1.535 1_555 1_555
H20A C43A 0.979 1_555 1_555
H21A C44A 0.979 1_555 1_555
H22A C44A 0.980 1_555 1_555
H15A C40A 0.980 1_555 1_555
H16A C41A 0.981 1_555 1_555
H17A C41A 0.980 1_555 1_555
H18A C42A 0.980 1_555 1_555
H19A C42A 0.981 1_555 1_555
O2 Li1 2.375 1_555 1_555
O3 Li1 2.304 1_555 1_555
O4 Li1 2.390 1_555 1_555
C7 C8 1.467 1_555 1_555
O5 Li1 2.224 1_555 1_555
O6 Li1 2.431 1_555 1_555
O7 Li1 2.281 1_555 1_555
O8 Li1 2.601 1_555 1_555
C15 C16 1.472 1_555 1_555
C26 Li2 2.329 1_555 1_555
C27 Li2 2.353 1_555 1_555
C28 Li2 2.389 1_555 1_555
C29 Li2 2.324 1_555 1_555
C32 C33 1.555 1_555 1_555
C33 C34 1.546 1_555 1_555
C36 Li3 2.334 1_555 1_555
C37 Li3 2.318 1_555 1_555
C38 Li3 2.340 1_555 1_555
C39 Li3 2.304 1_555 1_555
C42 C43 1.555 1_555 1_555
C43 C44 1.535 1_555 1_555
C25A C26A 1.409 1_555 1_555
C25A C29A 1.399 1_555 1_555
C26A C27A 1.407 1_555 1_555
C27A C28A 1.408 1_555 1_555
C28A C29A 1.411 1_555 1_555
C31A C30A 1.555 1_555 1_555
C30A C34A 1.534 1_555 1_555
C35A C36A 1.404 1_555 1_555
C35A C39A 1.403 1_555 1_555
C36A C37A 1.412 1_555 1_555
C37A C38A 1.412 1_555 1_555
C38A C39A 1.406 1_555 1_555
C41A C40A 1.548 1_555 1_555
C40A C44A 1.538 1_555 1_555
#END

data_CSD_CIF_YOSTUV10
_audit_creation_date 1996-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YOSTUV10
_chemical_formula_sum 'C43 H111 B8 Cl2 Er1 Li3 N8 Si4'
_chemical_formula_moiety
;
C28 H76 B8 Cl2 Er1 Li2 N4 Si4 1-,C12 H32 Li1 N4 1+,0.5(C6 H6)
;
_journal_coden_Cambridge 579
_journal_volume 15
_journal_year 1996
_journal_page_first 1006
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"N.S.Hosmane"
"Ying Wang"
"Hongming Zhang"
"J.A.Maguire"
"M.McInnis"
"T.G.Gray"
"J.D.Collins"
"R.K.Kremer"
"H.Binder"
"E.Waldhor"
"W.Kaim"
_chemical_name_systematic
;
bis(Tetramethylethylenediamine)-lithium 
1-chloro-1-(μ₂-chloro)-2,2',3,3'-tetrakis(trimethylsilyl)-5,6-(bis(μ₂-hy
drido)-tetramethylethylenediamine-lithium)-4,4',5'-(tris(μ₂-hydrido)-(tetra
methylethylenediamine)-lithium)-1,1'-commo-erbium(iii)-bis(2,3-dicarbahexabora
ne) benzene solvate
;
_cell_volume   6979.635
_exptl_crystal_density_diffrn 1.14
_exptl_special_details
;
Air-sensitive

;
_diffrn_ambient_temperature 230
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.056
_refine_ls_wR_factor_gt 0.056
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 2'
_symmetry_Int_Tables_number 18
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,-z
4 1/2-x,1/2+y,-z
_cell_length_a 21.051(6)
_cell_length_b 23.435(6)
_cell_length_c 14.148(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.72
H 0.23
B 0.83
Cl 0.99
Er 1.73
Li 1.44
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Er1 Er 0.7308(1) 0.3550(1) 0.2452(1)
Cl1 Cl 0.7692(3) 0.4589(2) 0.2663(4)
Cl2 Cl 0.8451(3) 0.3078(2) 0.2238(5)
Si1 Si 0.8011(4) 0.3945(4) 0.5110(6)
Si2 Si 0.6236(4) 0.4284(3) 0.4724(6)
Si3 Si 0.7884(4) 0.3954(4) -0.0246(6)
Si4 Si 0.6417(4) 0.4723(4) 0.0693(6)
C1 C 0.7407(11) 0.359(1) 0.4329(14)
C2 C 0.6707(10) 0.3729(9) 0.4123(14)
B1 B 0.6399(13) 0.3201(11) 0.3688(16)
B2 B 0.6934(12) 0.271(1) 0.3590(17)
B3 B 0.7569(13) 0.2988(10) 0.4044(16)
B4 B 0.6815(12) 0.3106(11) 0.4703(19)
C3 C 0.7278(12) 0.3667(10) 0.0565(14)
C4 C 0.6722(10) 0.3993(10) 0.0933(15)
B5 B 0.6224(13) 0.3572(12) 0.1434(18)
B6 B 0.6533(13) 0.2932(12) 0.1274(17)
B7 B 0.7215(14) 0.3014(12) 0.0730(18)
B8 B 0.6566(12) 0.3428(10) 0.0354(19)
C5 C 0.7879(11) 0.4753(10) 0.5418(19)
C6 C 0.8789(11) 0.3873(10) 0.4538(18)
C7 C 0.8054(14) 0.3547(12) 0.6292(15)
C8 C 0.6389(13) 0.5027(10) 0.4288(21)
C9 C 0.6257(19) 0.4254(13) 0.5983(26)
C10 C 0.5401(11) 0.4154(10) 0.4472(26)
C11 C 0.8431(14) 0.4451(12) 0.0364(19)
C12 C 0.7544(12) 0.4282(14) -0.1308(18)
C13 C 0.8388(13) 0.3379(12) -0.0612(19)
C14 C 0.7006(12) 0.5299(9) 0.0548(18)
C15 C 0.5865(16) 0.4733(14) -0.0400(2)
C16 C 0.5939(14) 0.4961(11) 0.1621(23)
Li1 Li 0.5695(18) 0.2767(16) 0.2504(47)
N1 N 0.4709(9) 0.2957(10) 0.2082(18)
N2 N 0.5329(9) 0.2009(9) 0.2950(14)
C17 C 0.4357(9) 0.2506(9) 0.2515(29)
C18 C 0.4716(10) 0.1974(10) 0.2557(27)
C19 C 0.4452(10) 0.3517(11) 0.2502(28)
C20 C 0.4681(13) 0.2954(17) 0.1034(17)
C21 C 0.5693(12) 0.1512(10) 0.2748(23)
C22 C 0.5294(15) 0.2028(12) 0.3971(21)
Li2 Li 0.7995(15) 0.2247(13) 0.3009(22)
N3 N 0.7990(8) 0.1561(5) 0.2062(11)
N4 N 0.8437(9) 0.1701(7) 0.4047(13)
C23 C 0.8200(12) 0.1052(8) 0.2610(16)
C24 C 0.8652(12) 0.1209(10) 0.3462(13)
C25 C 0.7363(9) 0.1439(9) 0.1618(17)
C26 C 0.8464(10) 0.1684(10) 0.1306(16)
C27 C 0.7931(12) 0.1505(10) 0.471(2)
C28 C 0.8985(12) 0.1923(12) 0.4603(22)
Li3 Li 0.1060(8) 0.3347(7) 0.2060(13)
N5 N 0.1997(9) 0.3119(9) 0.2155(16)
N6 N 0.0725(10) 0.2602(8) 0.2633(18)
C29 C 0.1832(13) 0.2501(11) 0.2176(27)
C30 C 0.1355(9) 0.244(2) 0.3032(24)
C31 C 0.2366(14) 0.3243(11) 0.1279(16)
C32 C 0.2393(22) 0.3260(19) 0.2996(17)
C33 C 0.0233(13) 0.2553(15) 0.3385(23)
C34 C 0.0564(19) 0.2208(20) 0.1843(25)
N7 N 0.0648(10) 0.3750(8) 0.0932(12)
N8 N 0.0755(15) 0.4046(9) 0.2800(18)
C35 C 0.0391(12) 0.4314(10) 0.1233(18)
C36 C 0.0833(16) 0.4503(11) 0.2078(16)
C37 C 0.1149(14) 0.3841(14) 0.0202(25)
C38 C 0.0125(14) 0.3402(14) 0.0518(30)
C39 C 0.0096(16) 0.4066(18) 0.3182(22)
C40 C 0.1214(19) 0.4144(21) 0.3586(29)
C41 C 0.5243(15) -0.0078(18) 0.1477(21)
C42 C 0.5630(13) -0.0162(12) 0.2285(16)
C43 C 0.5390(15) -0.0125(16) 0.3219(21)
H1 H 0.58880 0.31740 0.34790
H2 H 0.68690 0.22780 0.32750
H3 H 0.80380 0.27650 0.41420
H4 H 0.66510 0.29620 0.54140
H5 H 0.57670 0.36790 0.18020
H6 H 0.63130 0.25260 0.15030
H7 H 0.75610 0.26770 0.05160
H8 H 0.63060 0.33920 -0.03380
H9 H 0.78550 0.49700 0.48440
H10 H 0.74900 0.47950 0.57650
H11 H 0.82270 0.48890 0.57950
H12 H 0.88620 0.34800 0.43830
H13 H 0.87960 0.40980 0.39700
H14 H 0.91160 0.40030 0.49590
H15 H 0.81190 0.31480 0.61800
H16 H 0.84000 0.36950 0.66600
H17 H 0.76630 0.36010 0.66300
H18 H 0.61280 0.52900 0.46330
H19 H 0.68280 0.51200 0.43810
H20 H 0.62890 0.50490 0.36270
H21 H 0.61770 0.38700 0.61900
H22 H 0.66670 0.43740 0.62030
H23 H 0.59360 0.45020 0.62340
H24 H 0.52860 0.37780 0.46770
H25 H 0.51460 0.44300 0.48000
H26 H 0.53290 0.41880 0.38040
H27 H 0.87390 0.45920 -0.00780
H28 H 0.81940 0.47650 0.06210
H29 H 0.86440 0.42530 0.08670
H30 H 0.72620 0.40160 -0.16090
H31 H 0.73120 0.46190 -0.11330
H32 H 0.78790 0.43830 -0.17370
H33 H 0.81390 0.30980 -0.09390
H34 H 0.87120 0.35230 -0.10260
H35 H 0.85830 0.32080 -0.00680
H36 H 0.72860 0.53010 0.10840
H37 H 0.72470 0.52350 -0.00180
H38 H 0.67920 0.56590 0.05050
H39 H 0.57150 0.51150 -0.05070
H40 H 0.60950 0.46040 -0.09460
H41 H 0.55090 0.44850 -0.02900
H42 H 0.61810 0.49690 0.21960
H43 H 0.57860 0.53380 0.14830
H44 H 0.55840 0.47070 0.16950
H45 H 0.39720 0.24430 0.21650
H46 H 0.42410 0.26170 0.31450
H47 H 0.44750 0.17020 0.29160
H48 H 0.47540 0.18280 0.19260
H49 H 0.40240 0.35740 0.22910
H50 H 0.44600 0.34980 0.31790
H51 H 0.47120 0.38300 0.22940
H52 H 0.42540 0.30350 0.08340
H53 H 0.49630 0.32380 0.07850
H54 H 0.48040 0.25840 0.08040
H55 H 0.54770 0.11820 0.29880
H56 H 0.57440 0.14760 0.20760
H57 H 0.61030 0.15420 0.30400
H58 H 0.51230 0.16750 0.42030
H59 H 0.57120 0.20840 0.42260
H60 H 0.50250 0.23380 0.41600
H61 H 0.84180 0.07950 0.21930
H62 H 0.78330 0.08580 0.28510
H63 H 0.86920 0.08800 0.38640
H64 H 0.90660 0.12940 0.32150
H65 H 0.74020 0.11210 0.11950
H66 H 0.70590 0.13500 0.21030
H67 H 0.72220 0.17690 0.12730
H68 H 0.84690 0.13730 0.08630
H69 H 0.83500 0.20300 0.09850
H70 H 0.88780 0.17260 0.15820
H71 H 0.81160 0.12600 0.51800
H72 H 0.77410 0.18300 0.50120
H73 H 0.76120 0.12990 0.43650
H74 H 0.91320 0.16340 0.50320
H75 H 0.93220 0.20260 0.41800
H76 H 0.88530 0.22530 0.49550
C41A C 0.4757(15) 0.0078(18) 0.1477(21)
C42A C 0.4370(13) 0.0162(12) 0.2285(16)
C43A C 0.4610(15) 0.0125(16) 0.3219(21)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Er1 Cl1 2.583 1_555 1_555
Cl2 Er1 2.665 1_555 1_555
Si1 C1 1.879 1_555 1_555
Si2 C2 1.843 1_555 1_555
Si3 C3 1.843 1_555 1_555
Si4 C4 1.859 1_555 1_555
C1 Er1 2.665 1_555 1_555
C2 Er1 2.714 1_555 1_555
B1 Er1 2.718 1_555 1_555
B2 Er1 2.662 1_555 1_555
B3 Er1 2.666 1_555 1_555
B4 C1 1.766 1_555 1_555
C3 Er1 2.685 1_555 1_555
C4 Er1 2.687 1_555 1_555
B5 Er1 2.699 1_555 1_555
B6 Er1 2.745 1_555 1_555
B7 Er1 2.748 1_555 1_555
B8 C3 1.628 1_555 1_555
C5 Si1 1.963 1_555 1_555
C6 Si1 1.835 1_555 1_555
C7 Si1 1.917 1_555 1_555
C8 Si2 1.875 1_555 1_555
C9 Si2 1.783 1_555 1_555
C10 Si2 1.819 1_555 1_555
C11 Si3 1.851 1_555 1_555
C12 Si3 1.833 1_555 1_555
C13 Si3 1.792 1_555 1_555
C14 Si4 1.844 1_555 1_555
C15 Si4 1.934 1_555 1_555
C16 Si4 1.746 1_555 1_555
Li1 B1 2.457 1_555 1_555
N1 Li1 2.205 1_555 1_555
N2 Li1 2.036 1_555 1_555
C17 N1 1.429 1_555 1_555
C18 N2 1.408 1_555 1_555
C19 N1 1.539 1_555 1_555
C20 N1 1.484 1_555 1_555
C21 N2 1.423 1_555 1_555
C22 N2 1.447 1_555 1_555
Li2 Cl2 2.430 1_555 1_555
N3 Li2 2.093 1_555 1_555
N4 Li2 2.159 1_555 1_555
C23 N3 1.490 1_555 1_555
C24 N4 1.490 1_555 1_555
C25 N3 1.489 1_555 1_555
C26 N3 1.491 1_555 1_555
C27 N4 1.492 1_555 1_555
C28 N4 1.490 1_555 1_555
Li3 N5 2.048 1_555 1_555
N5 C29 1.490 1_555 1_555
N6 Li3 2.050 1_555 1_555
C29 C30 1.580 1_555 1_555
C30 N6 1.491 1_555 1_555
C31 N5 1.491 1_555 1_555
C32 N5 1.490 1_555 1_555
C33 N6 1.489 1_555 1_555
C34 N6 1.489 1_555 1_555
N7 Li3 2.047 1_555 1_555
N8 Li3 2.047 1_555 1_555
C35 N7 1.490 1_555 1_555
C36 N8 1.489 1_555 1_555
C37 N7 1.491 1_555 1_555
C38 N7 1.490 1_555 1_555
C39 N8 1.490 1_555 1_555
C40 N8 1.491 1_555 1_555
C41 C42 1.417 1_555 1_555
C42 C43 1.417 1_555 1_555
C43 C43A 1.743 1_555 1_555
H1 B1 1.117 1_555 1_555
H2 B2 1.115 1_555 1_555
H3 B3 1.126 1_555 1_555
H4 B4 1.116 1_555 1_555
H5 B5 1.122 1_555 1_555
H6 B6 1.107 1_555 1_555
H7 B7 1.116 1_555 1_555
H8 B8 1.125 1_555 1_555
H9 C5 0.960 1_555 1_555
H10 C5 0.960 1_555 1_555
H11 C5 0.961 1_555 1_555
H12 C6 0.959 1_555 1_555
H13 C6 0.961 1_555 1_555
H14 C6 0.960 1_555 1_555
H15 C7 0.958 1_555 1_555
H16 C7 0.960 1_555 1_555
H17 C7 0.960 1_555 1_555
H18 C8 0.959 1_555 1_555
H19 C8 0.959 1_555 1_555
H20 C8 0.960 1_555 1_555
H21 C9 0.961 1_555 1_555
H22 C9 0.960 1_555 1_555
H23 C9 0.959 1_555 1_555
H24 C10 0.959 1_555 1_555
H25 C10 0.960 1_555 1_555
H26 C10 0.960 1_555 1_555
H27 C11 0.959 1_555 1_555
H28 C11 0.961 1_555 1_555
H29 C11 0.961 1_555 1_555
H30 C12 0.960 1_555 1_555
H31 C12 0.961 1_555 1_555
H32 C12 0.960 1_555 1_555
H33 C13 0.960 1_555 1_555
H34 C13 0.960 1_555 1_555
H35 C13 0.960 1_555 1_555
H36 C14 0.960 1_555 1_555
H37 C14 0.960 1_555 1_555
H38 C14 0.958 1_555 1_555
H39 C15 0.961 1_555 1_555
H40 C15 0.960 1_555 1_555
H41 C15 0.961 1_555 1_555
H42 C16 0.960 1_555 1_555
H43 C16 0.960 1_555 1_555
H44 C16 0.961 1_555 1_555
H45 C17 0.961 1_555 1_555
H46 C17 0.960 1_555 1_555
H47 C18 0.960 1_555 1_555
H48 C18 0.959 1_555 1_555
H49 C19 0.959 1_555 1_555
H50 C19 0.959 1_555 1_555
H51 C19 0.961 1_555 1_555
H52 C20 0.961 1_555 1_555
H53 C20 0.959 1_555 1_555
H54 C20 0.962 1_555 1_555
H55 C21 0.959 1_555 1_555
H56 C21 0.961 1_555 1_555
H57 C21 0.959 1_555 1_555
H58 C22 0.960 1_555 1_555
H59 C22 0.960 1_555 1_555
H60 C22 0.959 1_555 1_555
H61 C23 0.960 1_555 1_555
H62 C23 0.959 1_555 1_555
H63 C24 0.962 1_555 1_555
H64 C24 0.960 1_555 1_555
H65 C25 0.959 1_555 1_555
H66 C25 0.961 1_555 1_555
H67 C25 0.961 1_555 1_555
H68 C26 0.961 1_555 1_555
H69 C26 0.960 1_555 1_555
H70 C26 0.960 1_555 1_555
H71 C27 0.961 1_555 1_555
H72 C27 0.961 1_555 1_555
H73 C27 0.960 1_555 1_555
H74 C28 0.961 1_555 1_555
H75 C28 0.959 1_555 1_555
H76 C28 0.961 1_555 1_555
C41A C41 1.086 1_555 1_555
C42A C41A 1.417 1_555 1_555
C43A C42A 1.417 1_555 1_555
C1 C2 1.537 1_555 1_555
C1 B3 1.506 1_555 1_555
C2 B4 1.690 1_555 1_555
C2 B1 1.527 1_555 1_555
B1 B2 1.616 1_555 1_555
B1 B4 1.697 1_555 1_555
B2 B4 1.845 1_555 1_555
B2 B3 1.620 1_555 1_555
B2 Li2 2.616 1_555 1_555
B3 B4 1.861 1_555 1_555
B3 Li2 2.442 1_555 1_555
C3 C4 1.492 1_555 1_555
C3 B7 1.554 1_555 1_555
C4 B8 1.591 1_555 1_555
C4 B5 1.605 1_555 1_555
B5 Li1 2.663 1_555 1_555
B5 B6 1.650 1_555 1_555
B5 B8 1.722 1_555 1_555
B6 B7 1.640 1_555 1_555
B6 B8 1.746 1_555 1_555
B6 Li1 2.508 1_555 1_555
B7 B8 1.758 1_555 1_555
Li1 H1 1.726 1_555 1_555
Li1 H6 2.004 1_555 1_555
Li1 H5 2.362 1_555 1_555
C17 C18 1.459 1_555 1_555
Li2 H3 2.013 1_555 1_555
Li2 H2 2.401 1_555 1_555
C23 C24 1.579 1_555 1_555
C35 C36 1.578 1_555 1_555
#END

data_CSD_CIF_YUCGOS
_audit_creation_date 1996-04-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YUCGOS
_chemical_formula_sum 'C28 H64 La2 Na3 O50 S4 Tb1'
_chemical_formula_moiety
;
(C28 H32 La2 O34 S4 Tb1 3+)n,3n(Na1 1-),16n(H2 O1)
;
_journal_coden_Cambridge 580
_journal_volume 14
_journal_year 1995
_journal_page_first 1201
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Hong-Ye Sun"
"Chun-Hui Huang"
"Xiang-Lin Jin"
"Guang-Xiang Xu"
_chemical_name_systematic
;
catena-(trisodium 
bis(μ₃-5-sulfonatosalicylato-O,O')-bis(μ₂-5-sulfonatosalicylato-O,O')-de
ca-aqua-di-lanthanum-terbium hexadecahydrate)
;
_cell_volume   6358.517
_exptl_crystal_density_diffrn 1.917
_exptl_special_details
;
Coordinates of the Na and a sulfonato O are not available

;
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.064
_refine_ls_wR_factor_gt 0.064
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2/c'
_symmetry_Int_Tables_number 15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 1/2+x,1/2+y,z
4 1/2-x,1/2+y,1/2-z
5 -x,-y,-z
6 x,-y,-1/2+z
7 -1/2-x,-1/2-y,-z
8 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 16.319(10)
_cell_length_b 18.374(8)
_cell_length_c 22.075(8)
_cell_angle_alpha 90
_cell_angle_beta 106.13(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
La 1.67
Na 1.15
O 0.68
S 1.02
Tb 1.76
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 0.50000 0.00000 0.00000
Na2 Na 0.2304(5) 0.2179(5) 0.0720(3)
O1 O -0.1334(7) 0.2856(6) 0.1019(5)
O2 O 0.3336(10) 0.2969(9) 0.0456(7)
O3 O 0.5671(15) 0.1166(13) 0.0025(11)
O4 O 0.5682(14) -0.0259(13) 0.1098(10)
O5 O 0.3310(11) 0.3256(9) 0.2384(8)
O6 O 0.00000 -0.1282(15) 0.25000
O7 O 0.4700(12) 0.1617(11) 0.1516(9)
O8 O 0.00000 0.2895(28) 0.25000
O9 O 0.1457(28) 0.3235(25) 0.0689(20)
O10 O 0.1389(33) 0.3221(29) 0.2159(23)
Tb1 Tb 0.00000 0.0769(1) 0.25000
La1 La 0.2405(1) 0.0758(1) 0.2095(1)
S1 S -0.1001(2) 0.2114(2) -0.0916(2)
O11 O -0.1604(7) 0.1608(6) -0.1313(4)
O12 O -0.0157(7) 0.2064(7) -0.0990(5)
O13 O -0.0850(6) 0.1544(5) 0.1744(4)
O14 O 0.1411(5) 0.1547(6) 0.1162(4)
O15 O 0.0866(5) 0.1322(5) 0.1936(4)
C1 C -0.0934(9) 0.1898(8) -0.0125(6)
C2 C -0.1661(10) 0.1866(9) 0.0066(6)
C3 C -0.1635(9) 0.1735(9) 0.0680(7)
C4 C -0.0844(8) 0.1639(7) 0.1144(6)
C5 C -0.0105(8) 0.1659(7) 0.0947(6)
C6 C -0.0166(9) 0.1802(8) 0.0305(6)
C7 C 0.0759(8) 0.1511(7) 0.1367(6)
S2 S -0.3132(3) -0.0320(3) -0.0596(2)
O16 O -0.3277(12) 0.0533(8) -0.0820(7)
O17 O -0.3843(7) -0.0473(11) -0.0411(5)
O18 O -0.2869(6) -0.0623(7) -0.1083(4)
O19 O -0.0198(5) -0.0056(5) 0.1658(4)
O20 O -0.2706(6) 0.0088(7) 0.1806(4)
O21 O -0.1368(5) 0.0220(5) 0.2297(4)
C8 C -0.2255(8) -0.0261(8) 0.0073(6)
C9 C -0.1417(9) -0.0325(9) 0.0037(6)
C10 C -0.0760(9) -0.0256(8) 0.0561(6)
C11 C -0.0883(8) -0.0123(7) 0.1166(6)
C12 C -0.1722(8) -0.0085(7) 0.1198(6)
C13 C -0.2398(9) -0.0157(8) 0.0655(6)
C14 C -0.1946(8) 0.0071(8) 0.1793(6)
O22 O 0.1316(6) -0.0103(5) 0.1413(5)
O23 O 0.2337(6) 0.1728(6) 0.2917(4)
O24 O 0.3169(7) 0.1948(6) 0.1838(5)
O25 O 0.4004(7) 0.0807(9) 0.2688(6)
O26 O 0.3104(8) -0.0509(7) 0.2074(6)
S1A S 0.1001(2) 0.2114(2) 0.5916(2)
O11A O 0.1604(7) 0.1608(6) 0.6313(4)
O12A O 0.0157(7) 0.2064(7) 0.5990(5)
O13A O 0.0850(6) 0.1544(5) 0.3256(4)
O14A O -0.1411(5) 0.1547(6) 0.3838(4)
O15A O -0.0866(5) 0.1322(5) 0.3064(4)
C1A C 0.0934(9) 0.1898(8) 0.5125(6)
C2A C 0.1661(10) 0.1866(9) 0.4934(6)
C3A C 0.1635(9) 0.1735(9) 0.4320(7)
C4A C 0.0844(8) 0.1639(7) 0.3856(6)
C5A C 0.0105(8) 0.1659(7) 0.4053(6)
C6A C 0.0166(9) 0.1802(8) 0.4695(6)
C7A C -0.0759(8) 0.1511(7) 0.3633(6)
S2A S 0.3132(3) -0.0320(3) 0.5596(2)
O16A O 0.3277(12) 0.0533(8) 0.5820(7)
O17A O 0.3843(7) -0.0473(11) 0.5411(5)
O18A O 0.2869(6) -0.0623(7) 0.6083(4)
O19A O 0.0198(5) -0.0056(5) 0.3342(4)
O20A O 0.2706(6) 0.0088(7) 0.3194(4)
O21A O 0.1368(5) 0.0220(5) 0.2703(4)
C8A C 0.2255(8) -0.0261(8) 0.4927(6)
C9A C 0.1417(9) -0.0325(9) 0.4963(6)
C10A C 0.0760(9) -0.0256(8) 0.4439(6)
C11A C 0.0883(8) -0.0123(7) 0.3834(6)
C12A C 0.1722(8) -0.0085(7) 0.3802(6)
C13A C 0.2398(9) -0.0157(8) 0.4345(6)
C14A C 0.1946(8) 0.0071(8) 0.3207(6)
La1A La -0.2405(1) 0.0758(1) 0.2905(1)
O22A O -0.1316(6) -0.0103(5) 0.3587(5)
O23A O -0.2337(6) 0.1728(6) 0.2083(4)
O24A O -0.3169(7) 0.1948(6) 0.3162(5)
O25A O -0.4004(7) 0.0807(9) 0.2312(6)
O26A O -0.3104(8) -0.0509(7) 0.2926(6)
O18D O 0.2869(6) 0.0623(7) 0.1083(4)
La1D La -0.2405(1) -0.0758(1) -0.2095(1)
La1E La 0.2405(1) -0.0758(1) 0.7095(1)
O18E O -0.2869(6) 0.0623(7) 0.3917(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tb1 O13 2.335 1_555 1_555
La1 O14 2.668 1_555 1_555
S1 O11 1.457 1_555 1_555
O12 S1 1.434 1_555 1_555
O13 C4 1.339 1_555 1_555
O14 C7 1.268 1_555 1_555
O15 Tb1 2.357 1_555 1_555
C1 S1 1.764 1_555 1_555
C2 C1 1.366 1_555 1_555
C3 C2 1.366 1_555 1_555
C4 C3 1.418 1_555 1_555
C5 C4 1.391 1_555 1_555
C6 C1 1.357 1_555 1_555
C7 O15 1.268 1_555 1_555
S2 O16 1.641 1_555 1_555
O17 S2 1.362 1_555 1_555
O18 S2 1.381 1_555 1_555
O19 Tb1 2.350 1_555 1_555
O20 C14 1.249 1_555 1_555
O21 Tb1 2.376 1_555 1_555
C8 S2 1.751 1_555 1_555
C9 C8 1.397 1_555 1_555
C10 C9 1.347 1_555 1_555
C11 O19 1.330 1_555 1_555
C12 C11 1.392 1_555 1_555
C13 C8 1.381 1_555 1_555
C14 O21 1.273 1_555 1_555
O22 La1 2.538 1_555 1_555
O23 La1 2.568 1_555 1_555
O24 La1 2.655 1_555 1_555
O25 La1 2.575 1_555 1_555
O26 La1 2.599 1_555 1_555
S1A O11A 1.457 1_555 1_555
O12A S1A 1.434 1_555 1_555
O13A Tb1 2.335 1_555 1_555
O14A C7A 1.268 1_555 1_555
O15A Tb1 2.357 1_555 1_555
C1A S1A 1.764 1_555 1_555
C2A C1A 1.366 1_555 1_555
C3A C2A 1.366 1_555 1_555
C4A O13A 1.339 1_555 1_555
C5A C4A 1.391 1_555 1_555
C6A C1A 1.357 1_555 1_555
C7A O15A 1.268 1_555 1_555
S2A O16A 1.641 1_555 1_555
O17A S2A 1.362 1_555 1_555
O18A S2A 1.381 1_555 1_555
O19A Tb1 2.350 1_555 1_555
O20A La1 2.642 1_555 1_555
O21A Tb1 2.376 1_555 1_555
C8A S2A 1.751 1_555 1_555
C9A C8A 1.397 1_555 1_555
C10A C9A 1.347 1_555 1_555
C11A O19A 1.330 1_555 1_555
C12A C11A 1.392 1_555 1_555
C13A C8A 1.381 1_555 1_555
C14A O20A 1.249 1_555 1_555
La1A O20 2.642 1_555 1_555
O22A La1A 2.538 1_555 1_555
O23A La1A 2.568 1_555 1_555
O24A La1A 2.655 1_555 1_555
O25A La1A 2.575 1_555 1_555
O26A La1A 2.599 1_555 1_555
O18D La1 2.562 1_555 1_555
La1D O18 2.562 1_555 1_555
La1E O18A 2.562 1_555 1_555
O18E La1A 2.562 1_555 1_555
La1 O15 2.649 1_555 1_555
La1 O21A 2.628 1_555 1_555
C5 C6 1.417 1_555 1_555
C5 C7 1.482 1_555 1_555
O21 La1A 2.628 1_555 1_555
C10 C11 1.426 1_555 1_555
C12 C13 1.392 1_555 1_555
C12 C14 1.486 1_555 1_555
O14A La1A 2.668 1_555 1_555
O15A La1A 2.649 1_555 1_555
C3A C4A 1.418 1_555 1_555
C5A C6A 1.417 1_555 1_555
C5A C7A 1.482 1_555 1_555
O21A C14A 1.273 1_555 1_555
C10A C11A 1.426 1_555 1_555
C12A C13A 1.392 1_555 1_555
C12A C14A 1.486 1_555 1_555
#END

data_CSD_CIF_YUPJIC
_audit_creation_date 1996-05-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD YUPJIC
_chemical_formula_sum 'C106 H160 Li4 N8 O8 Ti2'
_chemical_formula_moiety
;
2(C16 H32 Li1 O4 1+),C74 H96 Li2 N8 Ti2 2-
;
_journal_coden_Cambridge 179
_journal_volume 34
_journal_year 1995
_journal_page_first 1092
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"S.DeAngelis"
"E.Solari"
"C.Floriani"
"A.Chiesi-Villa"
"C.Rizzoli"
_chemical_name_systematic
;
bis(tetrakis(Tetrahydrofuran)-lithium) 
(μ₄-ethylene-1,2-dienyl)-(η³,η³-5,5,10,10,15,15,20,20-octaethylporphy
rinogen)-di-lithium-di-titanium benzene solvate
;
_cell_volume   5440.138
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
Six tetrahydrofuran molecules are disordered as are a number of ethyl groups 
with occupancies of 0.6:0.4 for C32 and C34; and 0.5 occupancies for C29-32, 
C51-56 and C60-72.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.092
_refine_ls_wR_factor_gt 0.092
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 16.648(2)
_cell_length_b 22.144(3)
_cell_length_c 15.948(2)
_cell_angle_alpha 97.97(1)
_cell_angle_beta 108.95(1)
_cell_angle_gamma 79.02(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Li 1.66
N 0.68
O 0.59
Ti 1.14
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ti1 Ti 0.18013(12) 0.27536(9) -0.12192(13)
N1 N 0.0846(5) 0.3435(4) -0.0900(6)
N2 N 0.1891(5) 0.3398(4) -0.2045(6)
N3 N 0.2210(6) 0.2073(4) -0.2127(6)
N4 N 0.1075(6) 0.2100(4) -0.1093(6)
C1 C 0.0606(7) 0.3299(5) -0.0191(8)
C2 C 0.0747(7) 0.3772(7) 0.0479(8)
C3 C 0.1029(8) 0.4237(6) 0.0145(9)
C4 C 0.1086(7) 0.4008(5) -0.0682(8)
C5 C 0.1230(8) 0.4368(5) -0.1334(8)
C6 C 0.1346(7) 0.3964(5) -0.2128(8)
C7 C 0.1169(8) 0.4133(5) -0.2980(8)
C8 C 0.1625(8) 0.3659(7) -0.3425(8)
C9 C 0.2066(8) 0.3219(5) -0.2838(8)
C10 C 0.2820(8) 0.2739(6) -0.2858(8)
C11 C 0.2900(8) 0.2194(5) -0.2346(8)
C12 C 0.3564(8) 0.1727(7) -0.2128(8)
C13 C 0.3317(9) 0.1290(6) -0.1790(9)
C14 C 0.2489(9) 0.1503(6) -0.1794(8)
C15 C 0.1883(9) 0.1138(6) -0.1630(9)
C16 C 0.1030(9) 0.1529(6) -0.1577(7)
C17 C 0.0263(10) 0.1362(6) -0.1749(9)
C18 C -0.0230(8) 0.1824(7) -0.1364(10)
C19 C 0.0275(8) 0.2253(6) -0.0940(8)
C20 C 0.0171(8) 0.2773(6) -0.0206(9)
C21 C 0.0479(11) 0.4877(6) -0.1608(10)
C22 C -0.0406(11) 0.4660(8) -0.1979(10)
C23 C 0.206(1) 0.4664(7) -0.0852(10)
C24 C 0.2299(12) 0.5076(8) -0.1357(12)
C25 C 0.2816(11) 0.2511(8) -0.3819(10)
C26 C 0.2107(11) 0.2121(9) -0.4287(10)
C27 C 0.3681(9) 0.3051(8) -0.2405(10)
C28 C 0.3748(10) 0.3596(9) -0.2823(12)
C29 C 0.1695(12) 0.0616(7) -0.2385(13)
Ti2 Ti 0.42643(12) 0.27837(9) 0.14564(13)
N5 N 0.3749(6) 0.3217(4) 0.2478(6)
N6 N 0.4425(6) 0.1951(4) 0.2064(6)
N7 N 0.5313(5) 0.2338(5) 0.0984(6)
N8 N 0.4746(6) 0.3601(5) 0.1525(7)
C30 C 0.3330(9) 0.3817(6) 0.2354(7)
C31 C 0.2522(10) 0.3882(7) 0.2377(10)
C32 C 0.2422(8) 0.3318(8) 0.2561(10)
C33 C 0.3163(8) 0.2913(6) 0.2615(7)
C34 C 0.3405(8) 0.2274(6) 0.2955(8)
C35 C 0.4246(8) 0.1944(5) 0.2847(8)
C36 C 0.4831(9) 0.1507(6) 0.3361(8)
C37 C 0.5384(8) 0.1216(5) 0.2864(8)
C38 C 0.5114(7) 0.1484(5) 0.2065(8)
C39 C 0.5300(7) 0.1240(5) 0.1211(8)
C40 C 0.5257(7) 0.1736(6) 0.0665(8)
C41 C 0.5292(8) 0.1675(7) -0.0203(8)
C42 C 0.5378(9) 0.2245(8) -0.0414(10)
C43 C 0.5408(7) 0.2660(7) 0.0345(10)
C44 C 0.5642(8) 0.3271(8) 0.0517(11)
C45 C 0.5466(9) 0.3623(7) 0.1323(11)
C46 C 0.5867(10) 0.409(1) 0.1798(14)
C47 C 0.5333(13) 0.4407(7) 0.2331(11)
C48 C 0.4658(9) 0.4106(6) 0.2146(9)
C49 C 0.3795(10) 0.4334(6) 0.2298(8)
C50 C 0.3453(10) 0.2342(8) 0.3963(10)
C51 C 0.4032(12) 0.2776(8) 0.4554(10)
C52 C 0.2686(9) 0.1891(7) 0.2416(10)
C53 C 0.2796(11) 0.1238(9) 0.2655(12)
C54 C 0.6201(9) 0.0834(6) 0.1413(9)
C55 C 0.6957(10) 0.1175(8) 0.1836(12)
C56 C 0.4593(9) 0.0831(6) 0.0664(8)
C57 C 0.4495(10) 0.0300(6) 0.1122(9)
C58 C 0.6659(22) 0.3287(14) 0.0781(24)
C59? C 0.6462(18) 0.3194(13) 0.0227(22)
C60 C 0.1302(13) 0.0813(9) -0.3285(12)
C61 C 0.2361(11) 0.0807(8) -0.0762(11)
C62 C 0.2292(18) 0.1134(12) 0.0125(14)
C63? C 0.1847(22) 0.0543(17) -0.0297(25)
C64 C -0.0814(10) 0.3005(9) -0.0334(15)
C65 C -0.1233(19) 0.3467(14) -0.1039(18)
C66? C -0.1228(32) 0.3539(23) -0.0073(33)
C67 C 0.0604(13) 0.2473(8) 0.0714(10)
C68 C 0.0229(16) 0.1941(11) 0.0840(12)
Li1 Li 0.3801(14) 0.2177(10) -0.0625(15)
C69 C 0.2721(6) 0.2761(4) -0.0228(7)
Li2 Li -0.3195(19) 0.1231(16) -0.2970(21)
O1 O -0.2494(9) 0.0932(7) -0.1808(9)
O2 O -0.4257(9) 0.0962(6) -0.3326(8)
O3 O -0.2587(9) 0.0950(7) -0.3847(9)
O4 O -0.3370(9) 0.2108(6) -0.2904(10)
C70 C -0.2603(28) 0.1175(18) -0.0919(24)
C71 C -0.1925(41) 0.0969(20) -0.0189(28)
C72 C -0.1321(22) 0.0551(18) -0.0600(24)
C73 C -0.1706(18) 0.0476(11) -0.1621(23)
C74 C -0.4506(18) 0.0502(12) -0.2967(17)
C75 C -0.4971(16) 0.1224(11) -0.4006(17)
C76 C -0.5394(18) 0.0356(10) -0.3567(18)
C77 C -0.5670(19) 0.0826(12) -0.4251(15)
C78 C -0.1701(13) 0.1025(15) -0.3758(17)
C79 C -0.1640(21) 0.0781(15) -0.4692(18)
C80 C -0.2331(30) 0.0360(22) -0.5113(37)
C81 C -0.2776(35) 0.0369(15) -0.4403(32)
C82 C 0.7504(26) 0.2725(17) 0.1246(29)
C83? C 0.7286(22) 0.2808(18) 0.0752(27)
C84 C 0.5418(21) 0.3764(16) -0.0121(23)
C85? C 0.5003(17) 0.3578(11) -0.0385(15)
C86 C 0.4448(18) 0.4010(15) -0.0245(20)
C87? C 0.5023(23) 0.4288(13) -0.0361(23)
C88 C 0.3944(15) 0.4750(9) 0.3177(16)
C89 C 0.4414(17) 0.4458(12) 0.3973(16)
C90 C 0.3216(10) 0.4736(7) 0.1534(11)
C91 C 0.3490(14) 0.5279(8) 0.1403(13)
Li3 Li 0.2251(14) 0.3366(10) 0.0869(14)
C92 C 0.3371(5) 0.2771(4) 0.0495(5)
Li4 Li -0.1590(15) 0.3556(11) -0.5511(18)
O5 O -0.1840(9) 0.4416(6) -0.5316(9)
O6 O -0.2606(7) 0.3217(6) -0.5962(8)
O7 O -0.1002(8) 0.3164(7) -0.4452(8)
O8 O -0.0847(8) 0.3394(7) -0.6247(9)
C93 C -0.1695(44) 0.4714(16) -0.4401(15)
C94? C -0.130(2) 0.4829(16) -0.4659(28)
C95 C -0.3915(14) 0.2993(12) -0.5868(17)
C96 C -0.3349(15) 0.3507(11) -0.5647(21)
C97 C -0.3746(23) 0.2604(18) -0.6681(21)
C98 C -0.2859(25) 0.2718(16) -0.6669(23)
C99? C -0.3495(15) 0.3149(25) -0.6522(18)
C100? C -0.3364(26) 0.2397(15) -0.6123(33)
C101? C -0.2517(27) 0.2539(9) -0.6197(33)
C102 C -0.119(3) 0.3353(19) -0.3599(18)
C103 C -0.0557(31) 0.2849(18) -0.3040(26)
C104 C -0.0360(34) 0.2290(18) -0.3679(29)
C105? C -0.2438(24) 0.0682(32) -0.5484(26)
C106? C -0.2953(29) 0.0917(24) -0.4826(12)
C107 C -0.2802(25) 0.2471(15) -0.3108(34)
C108 C -0.4203(17) 0.2502(17) -0.2922(31)
C109 C -0.4098(22) 0.3149(19) -0.3083(41)
C110 C -0.3131(22) 0.3157(16) -0.2902(27)
C111? C -0.3167(32) 0.2512(18) -0.2066(19)
C112? C -0.3771(29) 0.3108(19) -0.2396(28)
C113? C -0.3785(51) 0.3136(26) -0.3363(29)
C114? C -0.3654(44) 0.2450(24) -0.3712(24)
C115 C -0.2478(15) 0.4807(10) -0.5984(14)
C116 C -0.2804(20) 0.5312(14) -0.5360(21)
C117 C -0.1979(25) 0.5396(15) -0.4592(23)
C118 C -0.022(2) 0.2696(16) -0.4315(29)
C119? C -0.1516(25) 0.3008(23) -0.3929(28)
C120? C -0.0927(23) 0.2500(25) -0.3344(41)
C121? C -0.0025(21) 0.2621(17) -0.3279(23)
C122? C -0.0282(24) 0.3262(17) -0.3640(22)
C123 C -0.0867(33) 0.3059(21) -0.7124(21)
C124 C -0.0266(27) 0.3392(20) -0.7389(28)
C125 C 0.0337(30) 0.2879(21) -0.6835(28)
C126 C 0.0069(14) 0.3107(21) -0.5994(28)
C127? C -0.1153(28) 0.3470(24) -0.7214(13)
C128? C -0.0495(30) 0.3868(28) -0.7227(44)
C129? C 0.0348(26) 0.3524(20) -0.6643(29)
C130? C -0.0213(23) 0.3823(16) -0.6046(28)
H1 H 0.06650 0.37850 0.10250
H2 H 0.11510 0.46140 0.04410
H3 H 0.08150 0.44910 -0.32140
H4 H 0.16190 0.36440 -0.40100
H5 H 0.41040 0.17120 -0.21950
H6 H 0.36380 0.09180 -0.15960
H7 H 0.00790 0.09990 -0.20630
H8 H -0.08060 0.18380 -0.13900
H9 H 0.05720 0.50890 -0.20590
H10 H 0.04870 0.51700 -0.10990
H11 H -0.08390 0.50140 -0.21420
H12 H -0.05000 0.44610 -0.15390
H13 H -0.04150 0.43800 -0.25000
H14 H 0.19850 0.48910 -0.03190
H15 H 0.25320 0.43300 -0.06900
H16 H 0.28140 0.52340 -0.09920
H17 H 0.18430 0.54250 -0.15200
H18 H 0.23950 0.48620 -0.18900
H19 H 0.27330 0.28630 -0.41530
H20 H 0.33680 0.22670 -0.38050
H21 H 0.21330 0.19900 -0.48820
H22 H 0.15610 0.23640 -0.43160
H23 H 0.21960 0.17680 -0.39670
H24 H 0.37110 0.31800 -0.17850
H25 H 0.41690 0.27420 -0.24040
H26 H 0.42740 0.37510 -0.24930
H27 H 0.32700 0.39230 -0.28050
H28 H 0.37340 0.34830 -0.34240
H29 H 0.22220 0.03370 -0.23610
H30 H 0.13040 0.03820 -0.22720
H31 H 0.12120 0.04560 -0.36990
H32 H 0.16930 0.10300 -0.34140
H33 H 0.07730 0.10770 -0.33240
H34 H 0.12100 0.23360 0.07820
H35 H 0.05720 0.27940 0.11910
H36 H 0.05420 0.18040 0.14200
H37 H 0.02840 0.16190 0.03940
H38 H -0.03600 0.20790 0.08000
H39 H 0.21090 0.42380 0.22860
H40 H 0.19280 0.32320 0.26400
H41 H 0.48660 0.14170 0.39280
H42 H 0.58410 0.08990 0.30390
H43 H 0.52650 0.13110 -0.05770
H44 H 0.54090 0.23220 -0.09600
H45 H 0.63830 0.41940 0.17980
H46 H 0.54340 0.47580 0.27320
H47 H 0.28860 0.24850 0.40120
H48 H 0.36530 0.19400 0.41950
H49 H 0.40260 0.27810 0.51560
H50 H 0.38410 0.31800 0.43570
H51 H 0.46120 0.26350 0.45350
H52 H 0.21440 0.21020 0.24770
H53 H 0.26450 0.18650 0.17890
H54 H 0.23190 0.10390 0.22800
H55 H 0.28160 0.12400 0.32660
H56 H 0.33200 0.10020 0.25770
H57 H 0.62300 0.05250 0.18000
H58 H 0.62680 0.06230 0.08610
H59 H 0.74790 0.08920 0.19450
H60 H 0.69090 0.13820 0.24050
H61 H 0.69470 0.14790 0.14640
H62 H 0.40420 0.11000 0.04950
H63 H 0.47180 0.06590 0.01190
H64 H 0.40440 0.00890 0.07280
H65 H 0.43470 0.04640 0.16530
H66 H 0.50240 0.00210 0.12730
H67 H 0.41980 0.50870 0.31310
H68 H 0.33600 0.49270 0.32310
H69 H 0.44580 0.47510 0.44840
H70 H 0.49920 0.42940 0.39470
H71 H 0.41530 0.41230 0.40370
H72 H 0.31100 0.44690 0.09850
H73 H 0.26580 0.48640 0.16410
H74 H 0.30740 0.54800 0.09010
H75 H 0.40330 0.51640 0.12620
H76 H 0.35750 0.55620 0.19180
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ti1 N1 2.113 1_555 1_555
N1 C1 1.401 1_555 1_555
N2 Ti1 2.127 1_555 1_555
N3 Ti1 2.115 1_555 1_555
N4 Ti1 2.122 1_555 1_555
C1 C2 1.384 1_555 1_555
C2 C3 1.436 1_555 1_555
C3 C4 1.372 1_555 1_555
C4 N1 1.368 1_555 1_555
C5 C4 1.496 1_555 1_555
C6 N2 1.395 1_555 1_555
C7 C6 1.383 1_555 1_555
C8 C7 1.422 1_555 1_555
C9 N2 1.378 1_555 1_555
C10 C9 1.488 1_555 1_555
C11 N3 1.385 1_555 1_555
C12 C11 1.352 1_555 1_555
C13 C12 1.355 1_555 1_555
C14 N3 1.376 1_555 1_555
C15 C14 1.510 1_555 1_555
C16 N4 1.389 1_555 1_555
C17 C16 1.329 1_555 1_555
C18 C17 1.389 1_555 1_555
C19 N4 1.402 1_555 1_555
C20 C1 1.478 1_555 1_555
C21 C5 1.506 1_555 1_555
C22 C21 1.542 1_555 1_555
C23 C5 1.564 1_555 1_555
C24 C23 1.480 1_555 1_555
C25 C10 1.544 1_555 1_555
C26 C25 1.528 1_555 1_555
C27 C10 1.619 1_555 1_555
C28 C27 1.495 1_555 1_555
C29 C15 1.546 1_555 1_555
Ti2 N5 2.115 1_555 1_555
N5 C30 1.386 1_555 1_555
N6 Ti2 2.133 1_555 1_555
N7 Ti2 2.140 1_555 1_555
N8 Ti2 2.091 1_555 1_555
C30 C31 1.337 1_555 1_555
C31 C32 1.373 1_555 1_555
C32 C33 1.365 1_555 1_555
C33 N5 1.372 1_555 1_555
C34 C33 1.521 1_555 1_555
C35 N6 1.377 1_555 1_555
C36 C35 1.378 1_555 1_555
C37 C36 1.413 1_555 1_555
C38 N6 1.390 1_555 1_555
C39 C38 1.500 1_555 1_555
C40 N7 1.369 1_555 1_555
C41 C40 1.391 1_555 1_555
C42 C41 1.395 1_555 1_555
C43 N7 1.386 1_555 1_555
C44 C43 1.444 1_555 1_555
C45 N8 1.349 1_555 1_555
C46 C45 1.344 1_555 1_555
C47 C46 1.447 1_555 1_555
C48 N8 1.406 1_555 1_555
C49 C30 1.526 1_555 1_555
C50 C34 1.571 1_555 1_555
C51 C50 1.501 1_555 1_555
C52 C34 1.552 1_555 1_555
C53 C52 1.509 1_555 1_555
C54 C39 1.554 1_555 1_555
C55 C54 1.510 1_555 1_555
C56 C39 1.577 1_555 1_555
C57 C56 1.527 1_555 1_555
C58 C44 1.613 1_555 1_555
C60 C29 1.461 1_555 1_555
C61 C15 1.559 1_555 1_555
C62 C61 1.526 1_555 1_555
C64 C20 1.577 1_555 1_555
C65 C64 1.528 1_555 1_555
C67 C20 1.586 1_555 1_555
C68 C67 1.498 1_555 1_555
Li1 C11 2.668 1_555 1_555
C69 Ti1 1.809 1_555 1_555
Li2 O1 1.969 1_555 1_555
O1 C70 1.500 1_555 1_555
O2 Li2 1.860 1_555 1_555
O3 Li2 1.951 1_555 1_555
O4 Li2 1.901 1_555 1_555
C70 C71 1.391 1_555 1_555
C71 C72 1.484 1_555 1_555
C72 C73 1.542 1_555 1_555
C73 O1 1.468 1_555 1_555
C74 O2 1.419 1_555 1_555
C75 O2 1.414 1_555 1_555
C76 C74 1.544 1_555 1_555
C77 C75 1.511 1_555 1_555
C78 O3 1.475 1_555 1_555
C79 C78 1.541 1_555 1_555
C80 C79 1.542 1_555 1_555
C81 O3 1.482 1_555 1_555
C82 C58 1.729 1_555 1_555
C84 C44 1.508 1_555 1_555
C86 C84 1.559 1_555 1_555
C88 C49 1.542 1_555 1_555
C89 C88 1.425 1_555 1_555
C90 C49 1.555 1_555 1_555
C91 C90 1.428 1_555 1_555
Li3 C1 2.731 1_555 1_555
C92 Ti2 1.757 1_555 1_555
Li4 O5 1.875 1_555 1_555
O5 C93 1.479 1_555 1_555
O6 Li4 1.867 1_555 1_555
O7 Li4 1.890 1_555 1_555
O8 Li4 1.922 1_555 1_555
C93 C117 1.536 1_555 1_555
C95 C96 1.546 1_555 1_555
C96 O6 1.485 1_555 1_555
C97 C95 1.529 1_555 1_555
C98 O6 1.481 1_555 1_555
C102 O7 1.481 1_555 1_555
C103 C102 1.539 1_555 1_555
C104 C103 1.546 1_555 1_555
C107 O4 1.486 1_555 1_555
C108 O4 1.485 1_555 1_555
C109 C108 1.541 1_555 1_555
C110 C107 1.542 1_555 1_555
C115 O5 1.478 1_555 1_555
C116 C115 1.532 1_555 1_555
C117 C116 1.537 1_555 1_555
C118 O7 1.477 1_555 1_555
C123 O8 1.483 1_555 1_555
C124 C123 1.538 1_555 1_555
C125 C124 1.532 1_555 1_555
C126 O8 1.481 1_555 1_555
H1 C2 0.920 1_555 1_555
H2 C3 0.924 1_555 1_555
H3 C7 0.936 1_555 1_555
H4 C8 0.926 1_555 1_555
H5 C12 0.933 1_555 1_555
H6 C13 0.925 1_555 1_555
H7 C17 0.934 1_555 1_555
H8 C18 0.941 1_555 1_555
H9 C21 0.977 1_555 1_555
H10 C21 0.965 1_555 1_555
H11 C22 0.960 1_555 1_555
H12 C22 0.946 1_555 1_555
H13 C22 0.963 1_555 1_555
H14 C23 0.958 1_555 1_555
H15 C23 0.965 1_555 1_555
H16 C24 0.964 1_555 1_555
H17 C24 0.972 1_555 1_555
H18 C24 0.959 1_555 1_555
H19 C25 0.968 1_555 1_555
H20 C25 0.968 1_555 1_555
H21 C26 0.965 1_555 1_555
H22 C26 0.955 1_555 1_555
H23 C26 0.954 1_555 1_555
H24 C27 0.978 1_555 1_555
H25 C27 0.957 1_555 1_555
H26 C28 0.963 1_555 1_555
H27 C28 0.974 1_555 1_555
H28 C28 0.950 1_555 1_555
H29 C29 0.965 1_555 1_555
H30 C29 0.977 1_555 1_555
H31 C60 0.959 1_555 1_555
H32 C60 0.965 1_555 1_555
H33 C60 0.948 1_555 1_555
H34 C67 0.971 1_555 1_555
H35 C67 0.974 1_555 1_555
H36 C68 0.961 1_555 1_555
H37 C68 0.948 1_555 1_555
H38 C68 0.954 1_555 1_555
H39 C31 0.936 1_555 1_555
H40 C32 0.928 1_555 1_555
H41 C36 0.934 1_555 1_555
H42 C37 0.929 1_555 1_555
H43 C41 0.933 1_555 1_555
H44 C42 0.929 1_555 1_555
H45 C46 0.931 1_555 1_555
H46 C47 0.940 1_555 1_555
H47 C50 0.962 1_555 1_555
H48 C50 0.969 1_555 1_555
H49 C51 0.962 1_555 1_555
H50 C51 0.951 1_555 1_555
H51 C51 0.966 1_555 1_555
H52 C52 0.962 1_555 1_555
H53 C52 0.974 1_555 1_555
H54 C53 0.967 1_555 1_555
H55 C53 0.964 1_555 1_555
H56 C53 0.964 1_555 1_555
H57 C54 0.968 1_555 1_555
H58 C54 0.967 1_555 1_555
H59 C55 0.950 1_555 1_555
H60 C55 0.979 1_555 1_555
H61 C55 0.952 1_555 1_555
H62 C56 0.972 1_555 1_555
H63 C56 0.969 1_555 1_555
H64 C57 0.961 1_555 1_555
H65 C57 0.962 1_555 1_555
H66 C57 0.955 1_555 1_555
H67 C88 0.947 1_555 1_555
H68 C88 1.003 1_555 1_555
H69 C89 0.961 1_555 1_555
H70 C89 0.974 1_555 1_555
H71 C89 0.960 1_555 1_555
H72 C90 0.971 1_555 1_555
H73 C90 0.981 1_555 1_555
H74 C91 0.970 1_555 1_555
H75 C91 0.980 1_555 1_555
H76 C91 0.950 1_555 1_555
C2 Li3 2.398 1_555 1_555
C3 Li3 2.606 1_555 1_555
C5 C6 1.490 1_555 1_555
C8 C9 1.378 1_555 1_555
C10 C11 1.511 1_555 1_555
C12 Li1 2.402 1_555 1_555
C13 C14 1.368 1_555 1_555
C13 Li1 2.565 1_555 1_555
C15 C16 1.537 1_555 1_555
C18 C19 1.350 1_555 1_555
C19 C20 1.552 1_555 1_555
C30 Li3 2.664 1_555 1_555
C31 Li3 2.454 1_555 1_555
C32 Li3 2.635 1_555 1_555
C34 C35 1.502 1_555 1_555
C37 C38 1.383 1_555 1_555
C39 C40 1.471 1_555 1_555
C40 Li1 2.735 1_555 1_555
C41 Li1 2.433 1_555 1_555
C42 C43 1.408 1_555 1_555
C42 Li1 2.567 1_555 1_555
C44 C45 1.492 1_555 1_555
C47 C48 1.345 1_555 1_555
C48 C49 1.515 1_555 1_555
Li1 C69 2.221 1_555 1_555
Li1 C92 2.292 1_555 1_555
C69 Li3 2.304 1_555 1_555
C69 C92 1.301 1_555 1_555
C76 C77 1.514 1_555 1_555
C80 C81 1.538 1_555 1_555
Li3 C92 2.266 1_555 1_555
C97 C98 1.538 1_555 1_555
C104 C118 1.542 1_555 1_555
C109 C110 1.544 1_555 1_555
C125 C126 1.539 1_555 1_555
#END

data_CSD_CIF_ZEBZEO
_audit_creation_date 2017-07-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZEBZEO
_database_code_depnum_ccdc_archive 'CCDC 1560730'
_chemical_formula_sum 'C54 H72 Dy1 Fe3 Li3 O6'
_chemical_formula_moiety
;
C38 H40 Dy1 Fe3 Li2 O2 1-,C16 H32 Li1 O4 1+
;
_journal_coden_Cambridge 4
_journal_volume 139
_journal_year 2017
_journal_page_first 8058
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"T.P.Latendresse"
"N.S.Bhuvanesh"
"M.Nippe"
_chemical_name_systematic
;
tetrakis(tetrahydrofuran)-lithium 
tris(μ-ferrocene-1,1,1',1'-tetrayl)-bis(tetrahydrofuran)-dysprosium-di-lithiu
m
;
_cell_volume   9937.871
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.561
_exptl_crystal_description 'plate'
_diffrn_ambient_temperature 100
_refine_special_details
;
C105,C106,C107,C108,O12 and C1A,C1B,C1C,C1D,O12A disordered over two sites 
with occupancies 0.638:0.362.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0589
_refine_ls_wR_factor_gt 0.0589
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,-1/2-y,-1/2+z
_cell_length_a 11.3810(9)
_cell_length_b 63.671(5)
_cell_length_c 13.7280(11)
_cell_angle_alpha 90
_cell_angle_beta 92.567(3)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Dy 1.92
Fe 1.52
Li 1.28
O 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy -0.15217(2) 0.56388(2) 0.28224(2)
Fe1 Fe 0.07469(6) 0.58808(2) 0.37772(5)
Fe2 Fe -0.41160(6) 0.57276(2) 0.35552(5)
Fe3 Fe -0.12089(6) 0.53110(2) 0.10624(5)
Li1 Li -0.1825(7) 0.59558(14) 0.1496(6)
Li2 Li -0.1222(8) 0.53266(14) 0.4167(7)
O1 O -0.1847(3) 0.62208(6) 0.0804(3)
O2 O -0.1027(3) 0.51617(6) 0.5338(3)
C1 C -0.0216(4) 0.59527(8) 0.2485(4)
C2 C -0.0272(4) 0.61176(8) 0.3208(4)
H1 H -0.09800 0.61680 0.34630
C3 C 0.0875(4) 0.61945(8) 0.3492(4)
H2 H 0.10560 0.63020 0.39560
C4 C 0.1688(5) 0.60803(9) 0.2948(4)
H3 H 0.25190 0.60960 0.29820
C5 C 0.1037(5) 0.59375(8) 0.2341(4)
H4 H 0.13790 0.58440 0.18970
C6 C -0.0027(5) 0.56028(8) 0.4240(4)
C7 C -0.0039(5) 0.57668(9) 0.4974(4)
H5 H -0.07310 0.58190 0.52480
C8 C 0.1124(5) 0.58391(9) 0.5232(4)
H6 H 0.13290 0.59470 0.56890
C9 C 0.1911(5) 0.57210(9) 0.4683(4)
H7 H 0.27430 0.57340 0.47010
C10 C 0.1219(5) 0.55782(8) 0.4096(4)
H8 H 0.15370 0.54790 0.36630
C11 C -0.3159(4) 0.59099(8) 0.2589(4)
C12 C -0.4241(4) 0.58250(8) 0.2140(4)
H9 H -0.42700 0.57370 0.15810
C13 C -0.5259(4) 0.58904(8) 0.2642(4)
H10 H -0.60530 0.58540 0.24790
C14 C -0.4849(5) 0.60201(8) 0.3433(4)
H11 H -0.53180 0.60860 0.39000
C15 C -0.3590(4) 0.60320(8) 0.3390(4)
H12 H -0.31000 0.61110 0.38330
C16 C -0.2940(4) 0.54899(8) 0.4022(4)
C17 C -0.4015(5) 0.54083(8) 0.3582(4)
H13 H -0.40460 0.53180 0.30310
C18 C -0.5035(4) 0.54779(8) 0.4065(4)
H14 H -0.58310 0.54440 0.38950
C19 C -0.4618(5) 0.56077(8) 0.4848(4)
H15 H -0.50870 0.56780 0.53030
C20 C -0.3368(4) 0.56140(8) 0.4827(4)
H16 H -0.28740 0.56890 0.52800
C21 C -0.1750(4) 0.56248(8) 0.0966(4)
C22 C -0.0705(5) 0.55850(8) 0.0434(4)
H17 H 0.00240 0.56550 0.05510
C23 C -0.0910(6) 0.54273(9) -0.0290(4)
H18 H -0.03510 0.53750 -0.07230
C24 C -0.2095(5) 0.53626(9) -0.0247(4)
H19 H -0.24810 0.52600 -0.06470
C25 C -0.2602(5) 0.54811(8) 0.0507(4)
H20 H -0.33950 0.54680 0.06880
C26 C -0.1031(4) 0.52547(8) 0.2571(4)
C27 C 0.0060(5) 0.52227(8) 0.2082(4)
H21 H 0.07700 0.52960 0.22430
C28 C -0.0062(5) 0.50679(8) 0.1330(4)
H22 H 0.05320 0.50230 0.09130
C29 C -0.1240(5) 0.49939(8) 0.1323(4)
H23 H -0.15820 0.48890 0.09070
C30 C -0.1811(5) 0.51075(8) 0.2065(4)
H24 H -0.26130 0.50890 0.22090
C31 C -0.2066(5) 0.64031(9) 0.1390(4)
H25 H -0.23540 0.63600 0.20310
H26 H -0.26700 0.64930 0.10600
C32 C -0.0914(5) 0.65215(10) 0.1527(5)
H27 H -0.06200 0.65170 0.22160
H28 H -0.10110 0.66700 0.13260
C33 C -0.0075(5) 0.64072(10) 0.0870(5)
H29 H 0.03800 0.65080 0.04880
H30 H 0.04780 0.63170 0.12570
C34 C -0.0892(5) 0.62760(9) 0.0206(4)
H31 H -0.11770 0.63580 -0.03690
H32 H -0.04860 0.61490 -0.00210
C35 C -0.2001(5) 0.51024(10) 0.5908(4)
H33 H -0.19630 0.49510 0.60680
H34 H -0.27550 0.51310 0.55450
C36 C -0.1900(5) 0.52339(10) 0.6833(4)
H35 H -0.19630 0.51440 0.74180
H36 H -0.25250 0.53420 0.68320
C37 C -0.0677(5) 0.53369(10) 0.6818(4)
H37 H -0.07400 0.54880 0.66520
H38 H -0.02440 0.53220 0.74560
C38 C -0.0082(5) 0.52153(9) 0.6029(4)
H39 H 0.05150 0.53030 0.57190
H40 H 0.03030 0.50870 0.63000
Dy2 Dy 0.42947(2) 0.67859(2) 0.74002(2)
Fe4 Fe 0.44562(6) 0.64488(2) 0.56974(5)
Fe5 Fe 0.65967(6) 0.69739(2) 0.85267(5)
Fe6 Fe 0.17251(6) 0.69642(2) 0.79631(5)
Li3 Li 0.4441(8) 0.70963(13) 0.6071(6)
Li4 Li 0.4146(8) 0.64785(15) 0.8762(6)
O3 O 0.4335(3) 0.73431(6) 0.5239(3)
O4 O 0.4000(3) 0.62991(6) 0.9894(3)
C39 C 0.4325(5) 0.67743(9) 0.5548(4)
C40 C 0.5350(5) 0.66912(8) 0.5105(4)
H41 H 0.61330 0.67330 0.52780
C41 C 0.5054(5) 0.65393(8) 0.4379(4)
H42 H 0.55880 0.64640 0.39980
C42 C 0.3809(5) 0.65215(9) 0.4329(4)
H43 H 0.33540 0.64320 0.39080
C43 C 0.3368(5) 0.66634(8) 0.5024(4)
H44 H 0.25570 0.66830 0.51330
C44 C 0.4393(5) 0.63910(8) 0.7200(4)
C45 C 0.5460(5) 0.63120(8) 0.6801(4)
H45 H 0.62290 0.63520 0.70270
C46 C 0.5216(5) 0.61668(8) 0.6029(4)
H46 H 0.57790 0.60970 0.56540
C47 C 0.3975(5) 0.61456(8) 0.5923(4)
H47 H 0.35510 0.60580 0.54690
C48 C 0.3489(5) 0.62806(8) 0.6630(4)
H48 H 0.26700 0.62960 0.67160
C49 C 0.5880(4) 0.70629(8) 0.7165(4)
C50 C 0.5999(5) 0.72397(8) 0.7819(4)
H49 H 0.53670 0.73270 0.79960
C51 C 0.7185(5) 0.72663(9) 0.8165(4)
H50 H 0.74680 0.73720 0.86040
C52 C 0.7868(5) 0.71084(9) 0.7745(4)
H51 H 0.86890 0.70870 0.78510
C53 C 0.7080(5) 0.69870(9) 0.7124(4)
H52 H 0.73130 0.68720 0.67370
C54 C 0.5552(5) 0.67223(8) 0.8949(4)
C55 C 0.5540(5) 0.68947(9) 0.9635(4)
H53 H 0.48490 0.69660 0.98150
C56 C 0.6703(5) 0.69446(10) 1.0007(4)
H54 H 0.69140 0.70530 1.04590
C57 C 0.7481(5) 0.68016(10) 0.9572(4)
H55 H 0.83120 0.67970 0.96770
C58 C 0.6781(5) 0.66661(9) 0.8945(4)
H56 H 0.70860 0.65540 0.85760
C59 C 0.2940(5) 0.70965(8) 0.7024(4)
C60 C 0.1808(5) 0.70573(8) 0.6547(4)
H57 H 0.16830 0.69680 0.59990
C61 C 0.0907(5) 0.71693(9) 0.7002(4)
H58 H 0.00970 0.71700 0.68020
C62 C 0.1422(5) 0.72789(9) 0.7799(4)
H59 H 0.10280 0.73660 0.82430
C63 C 0.2654(5) 0.72341(8) 0.7815(4)
H60 H 0.32120 0.72880 0.82860
C64 C 0.2610(5) 0.66968(8) 0.8509(4)
C65 C 0.1505(5) 0.66442(8) 0.8005(4)
H61 H 0.14310 0.65520 0.74610
C66 C 0.0538(5) 0.67480(9) 0.8428(4)
H62 H -0.02660 0.67390 0.82130
C67 C 0.1000(5) 0.68673(9) 0.9230(4)
H63 H 0.05640 0.69520 0.96540
C68 C 0.2248(5) 0.68358(8) 0.9281(4)
H64 H 0.27710 0.68980 0.97570
C69 C 0.3170(5) 0.73739(9) 0.4815(4)
H65 H 0.27060 0.72430 0.48490
H66 H 0.32040 0.74160 0.41230
C70 C 0.2610(5) 0.75478(9) 0.5412(4)
H67 H 0.20070 0.74890 0.58320
H68 H 0.22400 0.76550 0.49780
C71 C 0.3639(5) 0.76422(9) 0.6032(4)
H69 H 0.36510 0.77970 0.59770
H70 H 0.35890 0.76030 0.67270
C72 C 0.4718(5) 0.75455(8) 0.5596(5)
H71 H 0.49950 0.76340 0.50580
H72 H 0.53650 0.75300 0.60980
C73 C 0.3003(6) 0.63268(12) 1.0490(5)
H73 H 0.27320 0.61900 1.07380
H74 H 0.23450 0.63950 1.01130
C74 C 0.3441(7) 0.64663(12) 1.1322(5)
H75 H 0.30750 0.64270 1.19360
H76 H 0.32680 0.66160 1.11780
C75 C 0.4773(6) 0.64268(11) 1.1391(5)
H77 H 0.52120 0.65590 1.13130
H78 H 0.50140 0.63630 1.20270
C76 C 0.4994(6) 0.62778(10) 1.0570(4)
H79 H 0.57310 0.63150 1.02540
H80 H 0.50580 0.61320 1.08140
Li5 Li 0.8530(8) 0.69953(15) 0.4258(7)
O5 O 0.7064(3) 0.69983(6) 0.3475(3)
O6 O 0.9840(3) 0.69746(6) 0.3385(3)
O7 O 0.8599(3) 0.72710(6) 0.4908(3)
O8 O 0.8700(3) 0.67389(6) 0.5039(3)
C77 C 0.6656(5) 0.68774(10) 0.2642(4)
H81 H 0.64910 0.67310 0.28310
H82 H 0.72490 0.68770 0.21360
C78 C 0.5542(6) 0.69865(11) 0.2275(4)
H83 H 0.57190 0.71060 0.18420
H84 H 0.50050 0.68880 0.19190
C79 C 0.5027(5) 0.70615(9) 0.3205(4)
H85 H 0.44820 0.71810 0.30820
H86 H 0.46050 0.69470 0.35300
C80 C 0.6103(5) 0.71282(9) 0.3798(4)
H87 H 0.62720 0.72790 0.36870
H88 H 0.59890 0.71060 0.45010
C81 C 1.0916(5) 0.68667(10) 0.3652(5)
H89 H 1.07570 0.67180 0.38130
H90 H 1.13170 0.69340 0.42240
C82 C 1.1657(6) 0.68808(15) 0.2783(6)
H91 H 1.24990 0.68950 0.29880
H92 H 1.15560 0.67540 0.23710
C83 C 1.1256(7) 0.70625(18) 0.2268(7)
H93 H 1.13490 0.70450 0.15590
H94 H 1.17060 0.71880 0.24930
C84 C 0.9982(5) 0.70857(10) 0.2482(5)
H95 H 0.97730 0.72360 0.25530
H96 H 0.94760 0.70240 0.19520
C85 C 0.7752(5) 0.73766(9) 0.5497(4)
H97 H 0.73760 0.72760 0.59360
H98 H 0.71340 0.74450 0.50800
C86 C 0.8458(5) 0.75364(9) 0.6073(4)
H99 H 0.88630 0.74720 0.66530
H100 H 0.79580 0.76540 0.62840
C87 C 0.9334(5) 0.76097(9) 0.5339(5)
H101 H 0.90010 0.77240 0.49250
H102 H 1.00740 0.76590 0.56710
C88 C 0.9542(5) 0.74141(10) 0.4739(5)
H103 H 0.95520 0.74500 0.40380
H104 H 1.03060 0.73500 0.49400
C89 C 0.8384(5) 0.65396(9) 0.4588(4)
H105 H 0.89620 0.65000 0.41020
H106 H 0.75960 0.65490 0.42540
C90 C 0.8382(7) 0.63799(10) 0.5396(5)
H107 H 0.88630 0.62560 0.52320
H108 H 0.75700 0.63320 0.55050
C91 C 0.8903(6) 0.64899(10) 0.6296(5)
H109 H 0.95120 0.64020 0.66340
H110 H 0.82870 0.65240 0.67570
C92 C 0.9438(5) 0.66879(9) 0.5886(4)
H111 H 0.94360 0.68030 0.63690
H112 H 1.02570 0.66620 0.57030
Li6 Li 0.3899(9) 0.55486(16) 0.8563(7)
O9 O 0.5373(3) 0.56941(6) 0.8432(3)
O10 O 0.3737(4) 0.54460(7) 0.9869(3)
O11 O 0.3858(3) 0.53333(6) 0.7602(3)
C93 C 0.5834(5) 0.58596(10) 0.9056(5)
H113 H 0.59020 0.58110 0.97420
H114 H 0.53100 0.59840 0.90180
C94 C 0.7042(6) 0.59144(11) 0.8692(5)
H115 H 0.71240 0.60680 0.86110
H116 H 0.76730 0.58640 0.91540
C95 C 0.7101(6) 0.58047(12) 0.7729(5)
H117 H 0.76570 0.56850 0.77760
H118 H 0.73550 0.59030 0.72200
C96 C 0.5861(5) 0.57285(10) 0.7501(4)
H119 H 0.54010 0.58350 0.71250
H120 H 0.58660 0.55970 0.71200
C97 C 0.3947(5) 0.52366(9) 1.0220(5)
H121 H 0.47950 0.52140 1.03790
H122 H 0.36790 0.51320 0.97250
C98 C 0.3235(6) 0.52183(11) 1.1135(5)
H123 H 0.24110 0.51770 1.09710
H124 H 0.35930 0.51160 1.16020
C99 C 0.3307(6) 0.54376(11) 1.1530(5)
H125 H 0.26470 0.54680 1.19550
H126 H 0.40600 0.54620 1.19030
C100 C 0.3227(7) 0.55675(11) 1.0629(5)
H127 H 0.23960 0.56010 1.04500
H128 H 0.36630 0.57010 1.07310
C101 C 0.3098(5) 0.53402(10) 0.6723(4)
H129 H 0.31330 0.54800 0.64130
H130 H 0.22730 0.53110 0.68780
C102 C 0.3551(6) 0.51734(10) 0.6053(4)
H131 H 0.34760 0.52190 0.53630
H132 H 0.31230 0.50390 0.61270
C103 C 0.4828(6) 0.51513(10) 0.6390(5)
H133 H 0.51380 0.50110 0.62330
H134 H 0.53210 0.52600 0.60920
C104 C 0.4779(5) 0.51823(9) 0.7471(5)
H135 H 0.45980 0.50480 0.77970
H136 H 0.55400 0.52360 0.77460
O12 O 0.2572(8) 0.57318(17) 0.830(3)
C105 C 0.2581(10) 0.5947(2) 0.8202(15)
H137 H 0.29960 0.59860 0.76100
H138 H 0.30080 0.60110 0.87730
C106 C 0.1364(9) 0.60291(17) 0.8128(10)
H139 H 0.12110 0.61180 0.87000
H140 H 0.12460 0.61150 0.75320
C107 C 0.0575(11) 0.5851(2) 0.8091(11)
H141 H 0.01560 0.58350 0.87040
H142 H -0.00050 0.58600 0.75340
C108 C 0.1394(9) 0.56814(18) 0.7966(11)
H143 H 0.11270 0.55570 0.83260
H144 H 0.13930 0.56440 0.72660
O13? O 0.2603(14) 0.5739(3) 0.841(5)
C109? C 0.1427(15) 0.5671(3) 0.855(2)
H145? H 0.13580 0.56090 0.92050
H146? H 0.11780 0.55660 0.80510
C110? C 0.0712(17) 0.5862(3) 0.845(2)
H147? H 0.05010 0.58910 0.77540
H148? H -0.00180 0.58490 0.88090
C111? C 0.1459(14) 0.6027(3) 0.8862(19)
H149? H 0.13640 0.60410 0.95730
H150? H 0.12850 0.61640 0.85450
C112? C 0.2632(14) 0.5954(3) 0.8655(13)
H151? H 0.29360 0.60360 0.81070
H152? H 0.31680 0.59760 0.92340
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Dy1 C1 2.545 1_555 1_555
Fe1 C1 2.094 1_555 1_555
Fe2 C11 2.103 1_555 1_555
Fe3 C21 2.093 1_555 1_555
Li1 O1 1.936 1_555 1_555
Li2 O2 1.925 1_555 1_555
O1 C31 1.440 1_555 1_555
O2 C35 1.436 1_555 1_555
C1 Li1 2.230 1_555 1_555
C2 Fe1 2.037 1_555 1_555
H1 C2 0.949 1_555 1_555
C3 Fe1 2.042 1_555 1_555
H2 C3 0.951 1_555 1_555
C4 Fe1 2.041 1_555 1_555
H3 C4 0.950 1_555 1_555
C5 Fe1 2.046 1_555 1_555
H4 C5 0.948 1_555 1_555
C6 Dy1 2.537 1_555 1_555
C7 Fe1 2.039 1_555 1_555
H5 C7 0.948 1_555 1_555
C8 Fe1 2.041 1_555 1_555
H6 C8 0.952 1_555 1_555
C9 Fe1 2.047 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 Fe1 2.042 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 Dy1 2.550 1_555 1_555
C12 Fe2 2.038 1_555 1_555
H9 C12 0.950 1_555 1_555
C13 Fe2 2.047 1_555 1_555
H10 C13 0.950 1_555 1_555
C14 Fe2 2.045 1_555 1_555
H11 C14 0.950 1_555 1_555
C15 Fe2 2.044 1_555 1_555
H12 C15 0.951 1_555 1_555
C16 Dy1 2.541 1_555 1_555
C17 Fe2 2.037 1_555 1_555
H13 C17 0.950 1_555 1_555
C18 Fe2 2.044 1_555 1_555
H14 C18 0.950 1_555 1_555
C19 Fe2 2.037 1_555 1_555
H15 C19 0.951 1_555 1_555
C20 Fe2 2.040 1_555 1_555
H16 C20 0.948 1_555 1_555
C21 Dy1 2.552 1_555 1_555
C22 Fe3 2.040 1_555 1_555
H17 C22 0.949 1_555 1_555
C23 Fe3 2.041 1_555 1_555
H18 C23 0.950 1_555 1_555
C24 Fe3 2.048 1_555 1_555
H19 C24 0.949 1_555 1_555
C25 Fe3 2.040 1_555 1_555
H20 C25 0.950 1_555 1_555
C26 Dy1 2.536 1_555 1_555
C27 Fe3 2.044 1_555 1_555
H21 C27 0.951 1_555 1_555
C28 Fe3 2.047 1_555 1_555
H22 C28 0.949 1_555 1_555
C29 Fe3 2.051 1_555 1_555
H23 C29 0.951 1_555 1_555
C30 Fe3 2.032 1_555 1_555
H24 C30 0.950 1_555 1_555
C31 H25 0.991 1_555 1_555
H26 C31 0.989 1_555 1_555
C32 C31 1.517 1_555 1_555
H27 C32 0.989 1_555 1_555
H28 C32 0.990 1_555 1_555
C33 C32 1.527 1_555 1_555
H29 C33 0.990 1_555 1_555
H30 C33 0.989 1_555 1_555
C34 O1 1.435 1_555 1_555
H31 C34 0.989 1_555 1_555
H32 C34 0.989 1_555 1_555
C35 H33 0.989 1_555 1_555
H34 C35 0.990 1_555 1_555
C36 C35 1.521 1_555 1_555
H35 C36 0.991 1_555 1_555
H36 C36 0.990 1_555 1_555
C37 C36 1.540 1_555 1_555
H37 C37 0.991 1_555 1_555
H38 C37 0.990 1_555 1_555
C38 O2 1.443 1_555 1_555
H39 C38 0.990 1_555 1_555
H40 C38 0.992 1_555 1_555
Dy2 C39 2.546 1_555 1_555
Fe4 C39 2.087 1_555 1_555
Fe5 C49 2.084 1_555 1_555
Fe6 C59 2.108 1_555 1_555
Li3 O3 1.943 1_555 1_555
Li4 O4 1.942 1_555 1_555
O3 C69 1.437 1_555 1_555
O4 C73 1.439 1_555 1_555
C39 Li3 2.174 1_555 1_555
C40 Fe4 2.038 1_555 1_555
H41 C40 0.950 1_555 1_555
C41 Fe4 2.045 1_555 1_555
H42 C41 0.949 1_555 1_555
C42 Fe4 2.040 1_555 1_555
H43 C42 0.949 1_555 1_555
C43 Fe4 2.038 1_555 1_555
H44 C43 0.950 1_555 1_555
C44 Dy2 2.532 1_555 1_555
C45 Fe4 2.050 1_555 1_555
H45 C45 0.950 1_555 1_555
C46 Fe4 2.036 1_555 1_555
H46 C46 0.950 1_555 1_555
C47 Fe4 2.034 1_555 1_555
H47 C47 0.952 1_555 1_555
C48 Fe4 2.031 1_555 1_555
H48 C48 0.950 1_555 1_555
C49 Dy2 2.554 1_555 1_555
C50 Fe5 2.052 1_555 1_555
H49 C50 0.949 1_555 1_555
C51 Fe5 2.047 1_555 1_555
H50 C51 0.950 1_555 1_555
C52 Fe5 2.029 1_555 1_555
H51 C52 0.949 1_555 1_555
C53 Fe5 2.028 1_555 1_555
H52 C53 0.949 1_555 1_555
C54 Dy2 2.542 1_555 1_555
C55 Fe5 2.044 1_555 1_555
H53 C55 0.950 1_555 1_555
C56 Fe5 2.039 1_555 1_555
H54 C56 0.952 1_555 1_555
C57 Fe5 2.036 1_555 1_555
H55 C57 0.951 1_555 1_555
C58 Fe5 2.050 1_555 1_555
H56 C58 0.950 1_555 1_555
C59 Dy2 2.546 1_555 1_555
C60 Fe6 2.039 1_555 1_555
H57 C60 0.949 1_555 1_555
C61 Fe6 2.050 1_555 1_555
H58 C61 0.950 1_555 1_555
C62 Fe6 2.044 1_555 1_555
H59 C62 0.951 1_555 1_555
C63 Fe6 2.033 1_555 1_555
H60 C63 0.950 1_555 1_555
C64 Dy2 2.564 1_555 1_555
C65 Fe6 2.054 1_555 1_555
H61 C65 0.951 1_555 1_555
C66 Fe6 2.051 1_555 1_555
H62 C66 0.951 1_555 1_555
C67 Fe6 2.053 1_555 1_555
H63 C67 0.950 1_555 1_555
C68 Fe6 2.049 1_555 1_555
H64 C68 0.950 1_555 1_555
C69 H65 0.989 1_555 1_555
H66 C69 0.989 1_555 1_555
C70 C69 1.533 1_555 1_555
H67 C70 0.989 1_555 1_555
H68 C70 0.988 1_555 1_555
C71 C70 1.539 1_555 1_555
H69 C71 0.989 1_555 1_555
H70 C71 0.990 1_555 1_555
C72 O3 1.439 1_555 1_555
H71 C72 0.992 1_555 1_555
H72 C72 0.991 1_555 1_555
C73 H73 0.990 1_555 1_555
H74 C73 0.991 1_555 1_555
C74 C73 1.514 1_555 1_555
H75 C74 0.989 1_555 1_555
H76 C74 0.991 1_555 1_555
C75 C74 1.535 1_555 1_555
H77 C75 0.987 1_555 1_555
H78 C75 0.991 1_555 1_555
C76 O4 1.437 1_555 1_555
H79 C76 0.990 1_555 1_555
H80 C76 0.988 1_555 1_555
Li5 O5 1.944 1_555 1_555
O5 C77 1.438 1_555 1_555
O6 Li5 1.959 1_555 1_555
O7 Li5 1.969 1_555 1_555
O8 Li5 1.958 1_555 1_555
C77 H81 0.988 1_555 1_555
H82 C77 0.990 1_555 1_555
C78 C77 1.512 1_555 1_555
H83 C78 0.992 1_555 1_555
H84 C78 0.989 1_555 1_555
C79 C78 1.506 1_555 1_555
H85 C79 0.991 1_555 1_555
H86 C79 0.990 1_555 1_555
C80 O5 1.456 1_555 1_555
H87 C80 0.992 1_555 1_555
H88 C80 0.990 1_555 1_555
C81 O6 1.437 1_555 1_555
H89 C81 0.991 1_555 1_555
H90 C81 0.988 1_555 1_555
C82 C81 1.494 1_555 1_555
H91 C82 0.991 1_555 1_555
H92 C82 0.989 1_555 1_555
C83 C82 1.420 1_555 1_555
H93 C83 0.990 1_555 1_555
H94 C83 0.991 1_555 1_555
C84 O6 1.443 1_555 1_555
H95 C84 0.992 1_555 1_555
H96 C84 0.989 1_555 1_555
C85 O7 1.451 1_555 1_555
H97 C85 0.990 1_555 1_555
H98 C85 0.988 1_555 1_555
C86 C85 1.500 1_555 1_555
H99 C86 0.991 1_555 1_555
H100 C86 0.992 1_555 1_555
C87 C86 1.522 1_555 1_555
H101 C87 0.988 1_555 1_555
H102 C87 0.991 1_555 1_555
C88 O7 1.435 1_555 1_555
H103 C88 0.990 1_555 1_555
H104 C88 0.989 1_555 1_555
C89 O8 1.450 1_555 1_555
H105 C89 0.990 1_555 1_555
H106 C89 0.991 1_555 1_555
C90 C89 1.505 1_555 1_555
H107 C90 0.992 1_555 1_555
H108 C90 0.991 1_555 1_555
C91 C90 1.518 1_555 1_555
H109 C91 0.990 1_555 1_555
H110 C91 0.989 1_555 1_555
C92 O8 1.441 1_555 1_555
H111 C92 0.988 1_555 1_555
H112 C92 0.990 1_555 1_555
Li6 O9 1.932 1_555 1_555
O9 C93 1.442 1_555 1_555
O10 Li6 1.925 1_555 1_555
O11 Li6 1.902 1_555 1_555
C93 H113 0.991 1_555 1_555
H114 C93 0.991 1_555 1_555
C94 C93 1.524 1_555 1_555
H115 C94 0.989 1_555 1_555
H116 C94 0.990 1_555 1_555
C95 C94 1.499 1_555 1_555
H117 C95 0.991 1_555 1_555
H118 C95 0.991 1_555 1_555
C96 O9 1.433 1_555 1_555
H119 C96 0.988 1_555 1_555
H120 C96 0.987 1_555 1_555
C97 O10 1.434 1_555 1_555
H121 C97 0.990 1_555 1_555
H122 C97 0.990 1_555 1_555
C98 C97 1.529 1_555 1_555
H123 C98 0.990 1_555 1_555
H124 C98 0.989 1_555 1_555
C99 C98 1.499 1_555 1_555
H125 C99 0.991 1_555 1_555
H126 C99 0.991 1_555 1_555
C100 O10 1.442 1_555 1_555
H127 C100 0.990 1_555 1_555
H128 C100 0.991 1_555 1_555
C101 O11 1.454 1_555 1_555
H129 C101 0.988 1_555 1_555
H130 C101 0.990 1_555 1_555
C102 C101 1.511 1_555 1_555
H131 C102 0.991 1_555 1_555
H132 C102 0.992 1_555 1_555
C103 C102 1.512 1_555 1_555
H133 C103 0.988 1_555 1_555
H134 C103 0.991 1_555 1_555
C104 O11 1.440 1_555 1_555
H135 C104 0.991 1_555 1_555
H136 C104 0.990 1_555 1_555
O12 Li6 1.930 1_555 1_555
C105 O12 1.377 1_555 1_555
H137 C105 0.990 1_555 1_555
H138 C105 0.991 1_555 1_555
C106 C105 1.480 1_555 1_555
H139 C106 0.990 1_555 1_555
H140 C106 0.988 1_555 1_555
C107 C106 1.446 1_555 1_555
H141 C107 0.991 1_555 1_555
H142 C107 0.989 1_555 1_555
C108 O12 1.434 1_555 1_555
H143 C108 0.989 1_555 1_555
H144 C108 0.990 1_555 1_555
Fe1 C6 2.089 1_555 1_555
Fe2 C16 2.101 1_555 1_555
Fe3 C26 2.103 1_555 1_555
Li1 C11 2.201 1_555 1_555
Li1 C21 2.232 1_555 1_555
Li2 C6 2.223 1_555 1_555
Li2 C16 2.216 1_555 1_555
Li2 C26 2.258 1_555 1_555
C1 C2 1.448 1_555 1_555
C1 C5 1.452 1_555 1_555
C2 C3 1.432 1_555 1_555
C3 C4 1.416 1_555 1_555
C4 C5 1.419 1_555 1_555
C6 C7 1.452 1_555 1_555
C6 C10 1.449 1_555 1_555
C7 C8 1.431 1_555 1_555
C8 C9 1.413 1_555 1_555
C9 C10 1.428 1_555 1_555
C11 C12 1.456 1_555 1_555
C11 C15 1.450 1_555 1_555
C12 C13 1.436 1_555 1_555
C13 C14 1.426 1_555 1_555
C14 C15 1.439 1_555 1_555
C16 C17 1.437 1_555 1_555
C16 C20 1.460 1_555 1_555
C17 C18 1.433 1_555 1_555
C18 C19 1.421 1_555 1_555
C19 C20 1.425 1_555 1_555
C21 C22 1.446 1_555 1_555
C21 C25 1.456 1_555 1_555
C22 C23 1.425 1_555 1_555
C23 C24 1.414 1_555 1_555
C24 C25 1.424 1_555 1_555
C26 C27 1.452 1_555 1_555
C26 C30 1.447 1_555 1_555
C27 C28 1.430 1_555 1_555
C28 C29 1.421 1_555 1_555
C29 C30 1.429 1_555 1_555
C33 C34 1.522 1_555 1_555
C37 C38 1.516 1_555 1_555
Fe4 C44 2.100 1_555 1_555
Fe5 C54 2.092 1_555 1_555
Fe6 C64 2.099 1_555 1_555
Li3 C49 2.182 1_555 1_555
Li3 C59 2.198 1_555 1_555
Li4 C44 2.245 1_555 1_555
Li4 C54 2.236 1_555 1_555
Li4 C64 2.248 1_555 1_555
C39 C40 1.440 1_555 1_555
C39 C43 1.460 1_555 1_555
C40 C41 1.418 1_555 1_555
C41 C42 1.420 1_555 1_555
C42 C43 1.422 1_555 1_555
C44 C45 1.445 1_555 1_555
C44 C48 1.447 1_555 1_555
C45 C46 1.424 1_555 1_555
C46 C47 1.420 1_555 1_555
C47 C48 1.426 1_555 1_555
C49 C50 1.442 1_555 1_555
C49 C53 1.452 1_555 1_555
C50 C51 1.421 1_555 1_555
C51 C52 1.410 1_555 1_555
C52 C53 1.435 1_555 1_555
C54 C55 1.447 1_555 1_555
C54 C58 1.444 1_555 1_555
C55 C56 1.433 1_555 1_555
C56 C57 1.420 1_555 1_555
C57 C58 1.435 1_555 1_555
C59 C60 1.441 1_555 1_555
C59 C63 1.444 1_555 1_555
C60 C61 1.417 1_555 1_555
C61 C62 1.404 1_555 1_555
C62 C63 1.430 1_555 1_555
C64 C65 1.447 1_555 1_555
C64 C68 1.454 1_555 1_555
C65 C66 1.429 1_555 1_555
C66 C67 1.419 1_555 1_555
C67 C68 1.433 1_555 1_555
C71 C72 1.520 1_555 1_555
C75 C76 1.503 1_555 1_555
C79 C80 1.501 1_555 1_555
C83 C84 1.500 1_555 1_555
C87 C88 1.518 1_555 1_555
C91 C92 1.519 1_555 1_555
C95 C96 1.512 1_555 1_555
C99 C100 1.487 1_555 1_555
C103 C104 1.501 1_555 1_555
C107 C108 1.442 1_555 1_555
#END

data_CSD_CIF_ZOQPUQ
_audit_creation_date 1996-09-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZOQPUQ
_chemical_formula_sum 'C34 H30 Na1 P1'
_chemical_formula_moiety
;
C10 H10 Na1 1-,C24 H20 P1 1+
;
_journal_coden_Cambridge 579
_journal_volume 15
_journal_year 1996
_journal_page_first 118
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"S.Harder"
"M.H.Prosenc"
"U.Rief"
_chemical_name_systematic
;
Tetraphenylphosphonium bis(η⁵-cyclopentadienyl)-sodium
;
_cell_volume   1348.318
_exptl_crystal_colour 'orange-brown'
_exptl_crystal_density_diffrn 1.213
_exptl_special_details
;
Atomic coordinates for cation not reported

;
_diffrn_ambient_temperature 233.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,-1/2+z
_cell_length_a 10.974(4)
_cell_length_b 7.007(3)
_cell_length_c 17.961(6)
_cell_angle_alpha 90
_cell_angle_beta 102.51(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
Na 1.61
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Na1 Na 1.00000 0.50000 0.50000
C1 C 0.8252(3) 0.4720(5) 0.5784(2)
C2 C 0.9268(3) 0.4050(6) 0.6275(1)
C3 C 0.9604(2) 0.2375(5) 0.5994(2)
C4 C 0.8769(3) 0.2038(5) 0.5322(2)
C5 C 0.7953(2) 0.3487(7) 0.5209(2)
C1B C 1.1748(3) 0.5280(5) 0.4216(2)
C2B C 1.0732(3) 0.5950(6) 0.3725(1)
C3B C 1.0396(2) 0.7625(5) 0.4006(2)
C4B C 1.1231(3) 0.7962(5) 0.4678(2)
C5B C 1.2047(2) 0.6513(7) 0.4791(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Na1 C1 2.621 1_555 1_555
C1 C2 1.347 1_555 1_555
C2 Na1 2.670 1_555 1_555
C3 Na1 2.664 1_555 1_555
C4 Na1 2.609 1_555 1_555
C5 Na1 2.584 1_555 1_555
C1B Na1 2.621 1_555 1_555
C2B Na1 2.670 1_555 1_555
C3B Na1 2.664 1_555 1_555
C4B Na1 2.609 1_555 1_555
C5B Na1 2.584 1_555 1_555
C1 C5 1.332 1_555 1_555
C2 C3 1.360 1_555 1_555
C3 C4 1.369 1_555 1_555
C4 C5 1.340 1_555 1_555
C1B C2B 1.347 1_555 1_555
C1B C5B 1.332 1_555 1_555
C2B C3B 1.360 1_555 1_555
C3B C4B 1.369 1_555 1_555
C4B C5B 1.340 1_555 1_555
#END

data_CSD_CIF_ZOZPUZ10
_audit_creation_date 1996-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZOZPUZ10
_chemical_formula_sum 'C43 H111 B8 Cl2 Ho1 Li3 N8 Si4'
_chemical_formula_moiety
;
C28 H76 B8 Cl2 Ho1 Li2 N4 Si4 1-,C12 H32 Li1 N4 1+,0.5(C6 H6)
;
_journal_coden_Cambridge 579
_journal_volume 15
_journal_year 1996
_journal_page_first 1006
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"N.S.Hosmane"
"Ying Wang"
"Hongming Zhang"
"J.A.Maguire"
"M.McInnis"
"T.G.Gray"
"J.D.Collins"
"R.K.Kremer"
"H.Binder"
"E.Waldhor"
"W.Kaim"
_chemical_name_systematic
;
bis(Tetramethylethylenediamine)-lithium 
1-chloro-1-(μ₂-chloro)-2,2',3,3'-tetrakis(trimethylsilyl)-5,6-(bis(μ₂-hy
drido)-tetramethylethylenediamine-lithium)-4,4',5'-(tris(μ₂-hydrido)-(tetra
methylethylenediamine)-lithium)-1,1'-commo-holmium(iii)-bis(2,3-dicarbahexabor
ane) benzene solvate
;
_cell_volume   7164.697
_exptl_crystal_density_diffrn 1.109
_exptl_special_details
;
Air-sensitive

;
_diffrn_ambient_temperature 230
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.05
_refine_ls_wR_factor_gt 0.05
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.708(2)
_cell_length_b 21.098(4)
_cell_length_c 23.127(3)
_cell_angle_alpha 90
_cell_angle_beta 93.29(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Cl 0.99
Ho 1.74
Li 1.44
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ho1 Ho 0.02952(2) 0.241539(13) 0.850762(13)
Cl1 Cl 0.04919(13) 0.28578(9) 0.95626(8)
Cl2 Cl 0.02419(13) 0.35310(8) 0.79623(8)
Si1 Si 0.29582(14) 0.29591(10) 0.89669(9)
Si2 Si 0.2299(2) 0.12479(10) 0.94137(11)
Si3 Si -0.22011(15) 0.32435(10) 0.86488(11)
Si4 Si -0.1636(2) 0.17855(12) 0.96194(10)
C1 C 0.2147(4) 0.2376(3) 0.8619(3)
C2 C 0.1849(5) 0.1724(3) 0.8776(3)
B1 B 0.1330(6) 0.1396(4) 0.8248(4)
H1 H 0.12040 0.08310 0.82170
B2 B 0.1367(6) 0.1889(5) 0.7697(4)
H2 H 0.12610 0.17680 0.71620
B3 B 0.1884(5) 0.2526(4) 0.7975(3)
H3 H 0.20300 0.29680 0.77600
B4 B 0.2387(7) 0.1793(4) 0.8149(4)
H4 H 0.30510 0.16010 0.80260
C3 C -0.1514(4) 0.2525(3) 0.8498(3)
C4 C -0.1270(4) 0.1977(3) 0.8881(3)
B5 B -0.0867(6) 0.1430(4) 0.8542(3)
H5 H -0.06680 0.08840 0.86520
B6 B -0.0908(6) 0.1658(4) 0.7855(4)
H6 H -0.07830 0.13680 0.73920
B7 B -0.1301(5) 0.2376(4) 0.7859(3)
H7 H -0.15800 0.25680 0.74480
B8 B -0.1882(6) 0.1809(4) 0.8255(4)
H8 H -0.25820 0.16200 0.81780
C5 C 0.3260(6) 0.2862(4) 0.9760(3)
H9 H 0.3532(6) 0.2449(4) 0.9829(3)
H10 H 0.2713(6) 0.2899(4) 0.9973(3)
H11 H 0.3690(6) 0.3189(4) 0.9887(3)
C6 C 0.2452(5) 0.3760(3) 0.8899(3)
H12 H 0.2869(5) 0.4068(3) 0.9079(3)
H13 H 0.1882(5) 0.3769(3) 0.9090(3)
H14 H 0.2339(5) 0.3864(3) 0.8493(3)
C7 C 0.4039(5) 0.2946(4) 0.8578(4)
H15 H 0.4310(5) 0.2528(4) 0.8611(4)
H16 H 0.4459(5) 0.3257(4) 0.8749(4)
H17 H 0.3907(5) 0.3046(4) 0.8172(4)
C8 C 0.1985(6) 0.1560(4) 1.0131(3)
H18 H 0.2220(6) 0.1987(4) 1.0183(3)
H19 H 0.2244(6) 0.1289(4) 1.0436(3)
H20 H 0.1327(6) 0.1566(4) 1.0145(3)
C9 C 0.3571(6) 0.1162(5) 0.9406(4)
H21 H 0.3730(6) 0.0999(5) 0.9032(4)
H22 H 0.3783(6) 0.0869(5) 0.9708(4)
H23 H 0.3856(6) 0.1571(5) 0.9473(4)
C10 C 0.1808(8) 0.0432(4) 0.9370(4)
H24 H 0.1947(8) 0.0239(4) 0.9005(4)
H25 H 0.1153(8) 0.0454(4) 0.9396(4)
H26 H 0.2070(8) 0.0178(4) 0.9687(4)
C11 C -0.1593(6) 0.3790(4) 0.9172(4)
H27 H -0.1464(6) 0.3572(4) 0.9537(4)
H28 H -0.1973(6) 0.4157(4) 0.9235(4)
H29 H -0.1027(6) 0.3927(4) 0.9017(4)
C12 C -0.3358(5) 0.3043(5) 0.8897(4)
H30 H -0.3293(5) 0.2791(5) 0.9248(4)
H31 H -0.3694(5) 0.2803(5) 0.8597(4)
H32 H -0.3684(5) 0.3430(5) 0.8974(4)
C13 C -0.2399(6) 0.3722(4) 0.7980(4)
H33 H -0.2717(6) 0.3467(4) 0.7684(4)
H34 H -0.1819(6) 0.3859(4) 0.7844(4)
H35 H -0.2766(6) 0.4090(4) 0.8063(4)
C14 C -0.1809(6) 0.2478(4) 1.0096(3)
H36 H -0.2267(6) 0.2756(4) 0.9914(3)
H37 H -0.1240(6) 0.2707(4) 1.0158(3)
H38 H -0.2012(6) 0.2332(4) 1.0466(3)
C15 C -0.2718(7) 0.1308(5) 0.9545(4)
H39 H -0.3190(7) 0.1555(5) 0.9340(4)
H40 H -0.2911(7) 0.1199(5) 0.9927(4)
H41 H -0.2611(7) 0.0923(5) 0.9330(4)
C16 C -0.0756(7) 0.1296(4) 1.0012(4)
H42 H -0.0633(7) 0.0923(4) 0.9784(4)
H43 H -0.0973(7) 0.1167(4) 1.0382(4)
H44 H -0.0202(7) 0.1541(4) 1.0075(4)
Li1 Li 0.0056(9) 0.0779(6) 0.7848(6)
Li2 Li 0.0918(9) 0.2976(7) 0.7212(6)
Li3 Li 0.0479(8) 0.3836(5) 1.1667(6)
N1 N -0.0495(5) -0.0160(3) 0.8083(3)
N2 N 0.0452(6) 0.0292(4) 0.7084(4)
C17 C -0.0148(9) -0.0588(4) 0.7647(6)
H45 H -0.0545(9) -0.0961(4) 0.7611(6)
H46 H 0.0462(9) -0.0733(4) 0.7780(6)
C18 C -0.0100(9) -0.0284(6) 0.7067(6)
H47 H 0.0158(9) -0.0587(6) 0.6800(6)
H48 H -0.0718(9) -0.0180(6) 0.6916(6)
C19 C -0.0229(8) -0.0416(4) 0.8658(5)
H49 H -0.0452(8) -0.0139(4) 0.8953(5)
H50 H 0.0429(8) -0.0443(4) 0.8704(5)
H51 H -0.0489(8) -0.0835(4) 0.8696(5)
C20 C -0.1491(6) -0.0108(4) 0.8023(4)
H52 H -0.1699(6) 0.0178(4) 0.8316(4)
H53 H -0.1760(6) -0.0523(4) 0.8071(4)
H54 H -0.1673(6) 0.0056(4) 0.7642(4)
C21 C 0.0244(9) 0.0636(6) 0.6529(5)
H55 H -0.0406(9) 0.0715(6) 0.6482(5)
H56 H 0.0434(9) 0.0381(6) 0.6209(5)
H57 H 0.0569(9) 0.1037(6) 0.6536(5)
C22 C 0.1424(7) 0.0180(5) 0.7146(5)
H58 H 0.1744(7) 0.0582(5) 0.7154(5)
H59 H 0.1610(7) -0.0071(5) 0.6822(5)
H60 H 0.1568(7) -0.0047(5) 0.7505(5)
N3 N 0.0059(6) 0.2966(5) 0.6425(3)
N4 N 0.1834(5) 0.3506(4) 0.6697(3)
C23 C 0.0650(9) 0.3177(7) 0.5978(4)
H61 H 0.0978(9) 0.2810(7) 0.5835(4)
H62 H 0.0272(9) 0.3350(7) 0.5653(4)
C24 C 0.1297(9) 0.3646(7) 0.6171(5)
H63 H 0.0969(9) 0.4043(7) 0.6228(5)
H64 H 0.1713(9) 0.3717(7) 0.5862(5)
C25 C -0.0329(9) 0.2361(6) 0.6303(4)
H65 H 0.0153(9) 0.2053(6) 0.6263(4)
H66 H -0.0706(9) 0.2381(6) 0.5946(4)
H67 H -0.0698(9) 0.2236(6) 0.6618(4)
C26 C -0.0688(8) 0.3411(6) 0.6481(5)
H68 H -0.0445(8) 0.3831(6) 0.6564(5)
H69 H -0.1055(8) 0.3277(6) 0.6794(5)
H70 H -0.1063(8) 0.3422(6) 0.6122(5)
C27 C 0.2621(8) 0.3128(7) 0.6590(5)
H71 H 0.2428(8) 0.2738(7) 0.6398(5)
H72 H 0.2950(8) 0.3030(7) 0.6954(5)
H73 H 0.3015(8) 0.3362(7) 0.6344(5)
C28 C 0.2130(8) 0.4085(5) 0.6982(5)
H74 H 0.1604(8) 0.4343(5) 0.7056(5)
H75 H 0.2526(8) 0.4317(5) 0.6735(5)
H76 H 0.2460(8) 0.3985(5) 0.7345(5)
N5 N -0.0720(5) 0.4280(4) 1.1327(4)
N6 N 0.0309(6) 0.4317(4) 1.2467(3)
C29 C -0.0886(9) 0.4741(7) 1.1761(9)
H77 H -0.0584(9) 0.5136(7) 1.1657(9)
H78 H -0.1542(9) 0.4826(7) 1.1748(9)
C30 C -0.0604(11) 0.4592(7) 1.2330(6)
H79 H -0.1051(11) 0.4296(7) 1.2474(6)
H80 H -0.0644(11) 0.4982(7) 1.2558(6)
C31 C -0.1453(8) 0.3846(6) 1.1242(6)
H81 H -0.1313(8) 0.3542(6) 1.0945(6)
H82 H -0.2003(8) 0.4075(6) 1.1121(6)
H83 H -0.1544(8) 0.3624(6) 1.1601(6)
C32 C -0.0659(10) 0.4610(8) 1.0774(7)
H84 H -0.0166(10) 0.4915(8) 1.0805(7)
H85 H -0.1228(10) 0.4828(8) 1.0677(7)
H86 H -0.0543(10) 0.4304(8) 1.0473(7)
C33 C 0.0227(7) 0.3941(6) 1.2983(4)
H87 H -0.0248(7) 0.3626(6) 1.2914(4)
H88 H 0.0072(7) 0.4214(6) 1.3300(4)
H89 H 0.0801(7) 0.3730(6) 1.3081(4)
C34 C 0.1012(10) 0.4795(6) 1.2551(6)
H90 H 0.1052(10) 0.5039(6) 1.2198(6)
H91 H 0.1593(10) 0.4590(6) 1.2646(6)
H92 H 0.0864(10) 0.5074(6) 1.2864(6)
N7 N 0.1689(5) 0.3894(4) 1.1212(3)
N8 N 0.0677(6) 0.2854(3) 1.1695(4)
C35 C 0.1901(10) 0.3209(7) 1.1150(6)
H93 H 0.1663(10) 0.3072(7) 1.0766(6)
H94 H 0.2565(10) 0.3163(7) 1.1159(6)
C36 C 0.1582(12) 0.2801(7) 1.1546(9)
H95 H 0.1970(12) 0.2845(7) 1.1903(9)
H96 H 0.1668(12) 0.2370(7) 1.1402(9)
C37 C 0.1585(8) 0.4169(5) 1.0640(4)
H97 H 0.1113(8) 0.3943(5) 1.0413(4)
H98 H 0.2156(8) 0.4137(5) 1.0452(4)
H99 H 0.1415(8) 0.4611(5) 1.0671(4)
C38 C 0.2400(7) 0.4242(7) 1.1541(5)
H100 H 0.2481(7) 0.4064(7) 1.1928(5)
H101 H 0.2225(7) 0.4684(7) 1.1568(5)
H102 H 0.2966(7) 0.4209(7) 1.1348(5)
C39 C 0.0075(8) 0.2516(4) 1.1294(5)
H103 H -0.0547(8) 0.2560(4) 1.1407(5)
H104 H 0.0241(8) 0.2071(4) 1.1295(5)
H105 H 0.0124(8) 0.2688(4) 1.0908(5)
C40 C 0.0663(12) 0.2554(5) 1.2266(5)
H106 H 0.0051(12) 0.2571(5) 1.2400(5)
H107 H 0.1077(12) 0.2776(5) 1.2537(5)
H108 H 0.0852(12) 0.2115(5) 1.2237(5)
C41 C 0.5790(6) 0.5328(7) -0.0006(6)
H109 H 0.6333(6) 0.5560(7) -0.0026(6)
C42 C 0.5019(11) 0.5622(3) 0.0142(6)
H110 H 0.5037(11) 0.6050(3) 0.0258(6)
C43 C 0.5779(7) 0.4700(7) -0.0124(6)
H111 H 0.6324(7) 0.4487(7) -0.0193(6)
C43B C 0.4221(7) 0.5300(7) 0.0124(6)
C41B C 0.4210(6) 0.4672(7) 0.0006(6)
H109B H 0.3667(6) 0.4440(7) 0.0026(6)
C42B C 0.4981(11) 0.4378(3) -0.0142(6)
H110B H 0.4963(11) 0.3950(3) -0.0258(6)
H111B H 0.3676(7) 0.5513(7) 0.0193(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ho1 Cl1 2.613 1_555 1_555
Cl2 Ho1 2.669 1_555 1_555
Si1 C1 1.864 1_555 1_555
Si2 C2 1.874 1_555 1_555
Si3 C3 1.866 1_555 1_555
Si4 C4 1.864 1_555 1_555
C1 Ho1 2.722 1_555 1_555
C2 Ho1 2.752 1_555 1_555
B1 Ho1 2.722 1_555 1_555
H1 B1 1.208 1_555 1_555
B2 Ho1 2.752 1_555 1_555
H2 B2 1.264 1_555 1_555
B3 Ho1 2.713 1_555 1_555
H3 B3 1.084 1_555 1_555
B4 C1 1.692 1_555 1_555
H4 B4 1.109 1_555 1_555
C3 Ho1 2.670 1_555 1_555
C4 Ho1 2.670 1_555 1_555
B5 Ho1 2.696 1_555 1_555
H5 B5 1.212 1_555 1_555
B6 Ho1 2.767 1_555 1_555
H6 B6 1.256 1_555 1_555
B7 Ho1 2.714 1_555 1_555
H7 B7 1.091 1_555 1_555
B8 C3 1.690 1_555 1_555
H8 B8 1.109 1_555 1_555
C5 Si1 1.873 1_555 1_555
H9 C5 0.968 1_555 1_555
H10 C5 0.970 1_555 1_555
H11 C5 0.970 1_555 1_555
C6 Si1 1.850 1_555 1_555
H12 C6 0.971 1_555 1_555
H13 C6 0.970 1_555 1_555
H14 C6 0.969 1_555 1_555
C7 Si1 1.871 1_555 1_555
H15 C7 0.969 1_555 1_555
H16 C7 0.970 1_555 1_555
H17 C7 0.971 1_555 1_555
C8 Si2 1.867 1_555 1_555
H18 C8 0.970 1_555 1_555
H19 C8 0.969 1_555 1_555
H20 C8 0.970 1_555 1_555
C9 Si2 1.881 1_555 1_555
H21 C9 0.972 1_555 1_555
H22 C9 0.971 1_555 1_555
H23 C9 0.968 1_555 1_555
C10 Si2 1.867 1_555 1_555
H24 C10 0.970 1_555 1_555
H25 C10 0.970 1_555 1_555
H26 C10 0.970 1_555 1_555
C11 Si3 1.863 1_555 1_555
H27 C11 0.970 1_555 1_555
H28 C11 0.971 1_555 1_555
H29 C11 0.969 1_555 1_555
C12 Si3 1.875 1_555 1_555
H30 C12 0.970 1_555 1_555
H31 C12 0.971 1_555 1_555
H32 C12 0.969 1_555 1_555
C13 Si3 1.856 1_555 1_555
H33 C13 0.970 1_555 1_555
H34 C13 0.970 1_555 1_555
H35 C13 0.971 1_555 1_555
C14 Si4 1.856 1_555 1_555
H36 C14 0.971 1_555 1_555
H37 C14 0.970 1_555 1_555
H38 C14 0.972 1_555 1_555
C15 Si4 1.883 1_555 1_555
H39 C15 0.970 1_555 1_555
H40 C15 0.971 1_555 1_555
H41 C15 0.970 1_555 1_555
C16 Si4 1.852 1_555 1_555
H42 C16 0.970 1_555 1_555
H43 C16 0.969 1_555 1_555
H44 C16 0.969 1_555 1_555
Li1 B1 2.421 1_555 1_555
Li2 Cl2 2.360 1_555 1_555
Li3 N5 2.109 1_555 1_555
N1 Li1 2.220 1_555 1_555
N2 Li1 2.153 1_555 1_555
C17 N1 1.467 1_555 1_555
H45 C17 0.981 1_555 1_555
H46 C17 0.981 1_555 1_555
C18 N2 1.461 1_555 1_555
H47 C18 0.980 1_555 1_555
H48 C18 0.980 1_555 1_555
C19 N1 1.467 1_555 1_555
H49 C19 0.970 1_555 1_555
H50 C19 0.969 1_555 1_555
H51 C19 0.969 1_555 1_555
C20 N1 1.468 1_555 1_555
H52 C20 0.970 1_555 1_555
H53 C20 0.970 1_555 1_555
H54 C20 0.970 1_555 1_555
C21 N2 1.491 1_555 1_555
H55 C21 0.970 1_555 1_555
H56 C21 0.969 1_555 1_555
H57 C21 0.971 1_555 1_555
C22 N2 1.448 1_555 1_555
H58 C22 0.970 1_555 1_555
H59 C22 0.970 1_555 1_555
H60 C22 0.971 1_555 1_555
N3 Li2 2.155 1_555 1_555
N4 Li2 2.161 1_555 1_555
C23 N3 1.458 1_555 1_555
H61 C23 0.980 1_555 1_555
H62 C23 0.979 1_555 1_555
C24 N4 1.442 1_555 1_555
H63 C24 0.979 1_555 1_555
H64 C24 0.979 1_555 1_555
C25 N3 1.420 1_555 1_555
H65 C25 0.970 1_555 1_555
H66 C25 0.969 1_555 1_555
H67 C25 0.970 1_555 1_555
C26 N3 1.457 1_555 1_555
H68 C26 0.971 1_555 1_555
H69 C26 0.970 1_555 1_555
H70 C26 0.970 1_555 1_555
C27 N4 1.439 1_555 1_555
H71 C27 0.970 1_555 1_555
H72 C27 0.969 1_555 1_555
H73 C27 0.970 1_555 1_555
C28 N4 1.443 1_555 1_555
H74 C28 0.969 1_555 1_555
H75 C28 0.971 1_555 1_555
H76 C28 0.969 1_555 1_555
N5 C29 1.429 1_555 1_555
N6 Li3 2.137 1_555 1_555
C29 H77 0.981 1_555 1_555
H78 C29 0.980 1_555 1_555
C30 N6 1.480 1_555 1_555
H79 C30 0.979 1_555 1_555
H80 C30 0.981 1_555 1_555
C31 N5 1.420 1_555 1_555
H81 C31 0.970 1_555 1_555
H82 C31 0.970 1_555 1_555
H83 C31 0.969 1_555 1_555
C32 N5 1.463 1_555 1_555
H84 C32 0.969 1_555 1_555
H85 C32 0.970 1_555 1_555
H86 C32 0.972 1_555 1_555
C33 N6 1.444 1_555 1_555
H87 C33 0.971 1_555 1_555
H88 C33 0.970 1_555 1_555
H89 C33 0.970 1_555 1_555
C34 N6 1.449 1_555 1_555
H90 C34 0.970 1_555 1_555
H91 C34 0.972 1_555 1_555
H92 C34 0.967 1_555 1_555
N7 Li3 2.122 1_555 1_555
N8 Li3 2.093 1_555 1_555
C35 N7 1.487 1_555 1_555
H93 C35 0.979 1_555 1_555
H94 C35 0.980 1_555 1_555
C36 N8 1.398 1_555 1_555
H95 C36 0.981 1_555 1_555
H96 C36 0.979 1_555 1_555
C37 N7 1.445 1_555 1_555
H97 C37 0.971 1_555 1_555
H98 C37 0.970 1_555 1_555
H99 C37 0.969 1_555 1_555
C38 N7 1.456 1_555 1_555
H100 C38 0.972 1_555 1_555
H101 C38 0.970 1_555 1_555
H102 C38 0.969 1_555 1_555
C39 N8 1.435 1_555 1_555
H103 C39 0.970 1_555 1_555
H104 C39 0.970 1_555 1_555
H105 C39 0.970 1_555 1_555
C40 N8 1.466 1_555 1_555
H106 C40 0.969 1_555 1_555
H107 C40 0.969 1_555 1_555
H108 C40 0.970 1_555 1_555
C41 H109 0.940 1_555 1_555
C42 C41 1.354 1_555 1_555
H110 C42 0.942 1_555 1_555
C43 C41 1.353 1_555 1_555
H111 C43 0.941 1_555 1_555
C43B C42 1.355 1_555 1_555
C41B C43B 1.353 1_555 1_555
H109B C41B 0.940 1_555 1_555
C42B C43 1.355 1_555 1_555
H110B C42B 0.942 1_555 1_555
H111B C43B 0.941 1_555 1_555
C1 C2 1.495 1_555 1_555
C1 B3 1.550 1_555 1_555
C2 B4 1.698 1_555 1_555
C2 B1 1.564 1_555 1_555
B1 B2 1.648 1_555 1_555
B1 B4 1.792 1_555 1_555
H1 Li1 1.851 1_555 1_555
B2 B4 1.790 1_555 1_555
B2 B3 1.656 1_555 1_555
B2 Li2 2.621 1_555 1_555
H2 Li2 2.602 1_555 1_555
B3 Li2 2.397 1_555 1_555
B3 B4 1.751 1_555 1_555
H3 Li2 2.011 1_555 1_555
C3 C4 1.488 1_555 1_555
C3 B7 1.560 1_555 1_555
C4 B8 1.698 1_555 1_555
C4 B5 1.533 1_555 1_555
B5 Li1 2.560 1_555 1_555
B5 B6 1.658 1_555 1_555
B5 B8 1.787 1_555 1_555
H5 Li1 2.206 1_555 1_555
B6 B7 1.622 1_555 1_555
B6 Li1 2.335 1_555 1_555
B6 B8 1.778 1_555 1_555
H6 Li1 2.007 1_555 1_555
B7 B8 1.758 1_555 1_555
C17 C18 1.492 1_555 1_555
C23 C24 1.427 1_555 1_555
C29 C30 1.393 1_555 1_555
C35 C36 1.360 1_555 1_555
C41B C42B 1.354 1_555 1_555
#END

data_CSD_CIF_ZUPBAN
_audit_creation_date 1996-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZUPBAN
_chemical_formula_sum 'C43 H111 B8 Cl2 Li3 N8 Si4 Sm1'
_chemical_formula_moiety
;
C28 H76 B8 Cl2 Li2 N4 Si4 Sm1 1-,C12 H32 Li1 N4 1+,0.5(C6 H6)
;
_journal_coden_Cambridge 579
_journal_volume 15
_journal_year 1996
_journal_page_first 1006
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"N.S.Hosmane"
"Ying Wang"
"Hongming Zhang"
"J.A.Maguire"
"M.McInnis"
"T.G.Gray"
"J.D.Collins"
"R.K.Kremer"
"H.Binder"
"E.Waldhor"
"W.Kaim"
_chemical_name_systematic
;
bis(Tetramethylethylenediamine)-lithium 
1-chloro-1-(μ₂-chloro)-2,2',3,3'-tetrakis(trimethylsilyl)-5,6-(bis(μ₂-hy
drido)-tetramethylethylenediamine-lithium)-4,4',5'-(tris(μ₂-hydrido)-(tetra
methylethylenediamine)-lithium)-1,1'-commo-samarium(iii)-bis(2,3-dicarbahexabo
rane) benzene solvate
;
_cell_volume   7285.948
_exptl_crystal_density_diffrn 1.077
_exptl_special_details
;
Air-sensitive

;
_diffrn_ambient_temperature 230
_refine_special_details
;
The benzene solvent is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.055
_refine_ls_wR_factor_gt 0.055
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.830(4)
_cell_length_b 21.196(6)
_cell_length_c 23.215(4)
_cell_angle_alpha 90
_cell_angle_beta 93.20(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.63
H 0.23
B 0.85
Cl 0.99
Li 1.44
N 0.68
Si 1.20
Sm 1.94
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Sm1 Sm 0.0279(1) 0.2565(11) 0.8533(1)
Cl1 Cl 0.0460(3) 0.2902(3) 0.9614(2)
Cl2 Cl 0.0233(4) 0.3556(3) 0.7933(2)
Si1 Si 0.2956(4) 0.2964(4) 0.8977(3)
Si2 Si 0.2290(4) 0.1253(3) 0.9417(3)
Si3 Si -0.2248(4) 0.3245(3) 0.8628(3)
Si4 Si -0.1701(5) 0.1790(4) 0.9612(3)
C1 C 0.2155(10) 0.2385(13) 0.8624(7)
C2 C 0.1847(14) 0.1719(12) 0.8784(9)
B1 B 0.1305(19) 0.1398(14) 0.8249(12)
B2 B 0.1376(18) 0.1885(14) 0.7702(12)
B3 B 0.1892(12) 0.2612(19) 0.7969(8)
B4 B 0.2376(19) 0.1762(14) 0.8124(12)
C3 C -0.1572(9) 0.2567(25) 0.8493(6)
C4 C -0.1332(12) 0.1978(9) 0.8880(8)
B5 B -0.0885(16) 0.1404(12) 0.8548(10)
B6 B -0.0936(17) 0.1652(12) 0.7851(11)
B7 B -0.1334(11) 0.2364(11) 0.7843(7)
B8 B -0.1919(20) 0.1820(14) 0.8247(13)
C5 C 0.3229(14) 0.2856(11) 0.9772(8)
C6 C 0.2444(17) 0.3768(12) 0.8898(12)
C7 C 0.4026(16) 0.2970(13) 0.8589(11)
C8 C 0.1941(17) 0.1555(13) 1.013(1)
C9 C 0.3571(17) 0.1169(14) 0.9435(12)
C10 C 0.1856(22) 0.0427(15) 0.9391(14)
C11 C -0.1657(15) 0.3812(11) 0.9155(9)
C12 C -0.3389(17) 0.3035(14) 0.8867(12)
C13 C -0.2427(17) 0.3702(13) 0.7968(10)
C14 C -0.1872(12) 0.2561(30) 1.0086(8)
C15 C -0.2770(16) 0.1310(13) 0.9555(11)
C16 C -0.0802(19) 0.1317(15) 1.0020(13)
Li1 Li -0.0004(29) 0.0792(23) 0.7881(18)
N1 N -0.0483(14) -0.0142(11) 0.8109(10)
N2 N 0.0454(14) 0.0279(11) 0.7086(9)
C17 C -0.0091(44) -0.0543(29) 0.7689(22)
C18 C -0.0037(28) -0.0315(20) 0.7105(17)
C19 C -0.0249(23) -0.0385(17) 0.8678(14)
C20 C -0.1495(17) -0.0111(14) 0.8060(12)
C21 C 0.0319(22) 0.0622(16) 0.6554(13)
C22 C 0.1451(20) 0.0187(16) 0.7132(14)
Li2 Li 0.0970(22) 0.3008(18) 0.7197(14)
N3 N 0.0074(15) 0.2957(12) 0.6406(9)
N4 N 0.1859(13) 0.3502(10) 0.6701(8)
C23 C 0.0681(20) 0.3132(16) 0.6010(13)
C24 C 0.1292(22) 0.3631(16) 0.6165(14)
C25 C -0.0303(21) 0.2356(22) 0.6313(15)
C26 C -0.0638(17) 0.3386(14) 0.6469(11)
C27 C 0.2630(19) 0.3100(15) 0.6623(13)
C28 C 0.2133(23) 0.4066(16) 0.6951(14)
Li3 Li 0.0461(24) 0.3805(19) 1.1679(16)
N5 N -0.0689(15) 0.4297(12) 1.1301(10)
N6 N 0.0257(21) 0.4340(16) 1.2442(14)
C29 C -0.0871(26) 0.4717(18) 1.1724(15)
C30 C -0.0689(23) 0.4576(18) 1.2328(14)
C31 C -0.1417(25) 0.3854(19) 1.1224(17)
C32 C -0.0625(29) 0.4612(21) 1.0763(18)
C33 C 0.0221(20) 0.3917(15) 1.2960(13)
C34 C 0.0906(26) 0.4789(19) 1.2517(18)
N7 N 0.1727(13) 0.3878(9) 1.1236(8)
N8 N 0.0665(14) 0.2865(9) 1.1676(9)
C35 C 0.1870(23) 0.3165(16) 1.1205(14)
C36 C 0.1501(26) 0.2701(39) 1.1569(18)
C37 C 0.1641(19) 0.4173(14) 1.0682(10)
C38 C 0.2435(19) 0.4175(15) 1.1581(11)
C39 C 0.0062(13) 0.2563(21) 1.1261(8)
C40 C 0.0620(19) 0.2561(23) 1.2223(10)
C41? C -0.7333(25) 0.0291(23) 0.5011(7)
C42? C 0.0051(33) 0.0622(11) 0.4875(17)
C43? C 0.0890(31) 0.0309(26) 0.4897(20)
H1 H 0.26860 0.28540 0.99790
H2 H 0.35320 0.24580 0.98250
H3 H 0.36190 0.31880 0.99160
H4 H 0.22890 0.38460 0.84970
H5 H 0.19110 0.37950 0.91130
H6 H 0.28750 0.40770 0.90400
H7 H 0.38960 0.30360 0.81830
H8 H 0.44120 0.33020 0.87390
H9 H 0.43250 0.25710 0.86470
H10 H 0.12950 0.15920 1.01250
H11 H 0.21450 0.12720 1.04330
H12 H 0.22100 0.19620 1.01950
H13 H 0.37490 0.10070 0.90730
H14 H 0.38370 0.15770 0.95020
H15 H 0.37720 0.08880 0.97400
H16 H 0.12090 0.04450 0.93810
H17 H 0.20430 0.02310 0.90440
H18 H 0.20750 0.01850 0.97190
H19 H -0.10790 0.39220 0.90180
H20 H -0.20150 0.41860 0.91880
H21 H -0.15760 0.36120 0.95250
H22 H -0.36830 0.27500 0.85960
H23 H -0.33120 0.28340 0.92370
H24 H -0.37510 0.34080 0.89000
H25 H -0.27290 0.34530 0.76710
H26 H -0.27880 0.40640 0.80470
H27 H -0.18520 0.38380 0.78430
H28 H -0.13210 0.27990 1.01180
H29 H -0.23420 0.28150 0.99040
H30 H -0.20400 0.24390 1.04640
H31 H -0.26770 0.09400 0.93260
H32 H -0.29390 0.11860 0.99320
H33 H -0.32420 0.15620 0.93720
H34 H -0.06790 0.09360 0.98150
H35 H -0.02610 0.15650 1.00660
H36 H -0.10110 0.12140 1.03920
H37 H -0.06240 -0.07930 0.76150
H38 H 0.04010 -0.08160 0.78080
H39 H 0.02470 -0.06020 0.68520
H40 H -0.06020 -0.01950 0.69150
H41 H -0.05040 -0.07950 0.87360
H42 H 0.03970 -0.04100 0.87180
H43 H -0.04620 -0.00970 0.89590
H44 H -0.17500 -0.05130 0.81520
H45 H -0.16890 0.02010 0.83270
H46 H -0.16940 0.00070 0.76750
H47 H 0.05050 0.03900 0.62260
H48 H -0.03130 0.07180 0.65040
H49 H 0.06570 0.10080 0.65900
H50 H 0.16560 -0.00410 0.68070
H51 H 0.17270 0.05970 0.71490
H52 H 0.16130 -0.00410 0.74800
H53 H 0.03560 0.32210 0.56490
H54 H 0.10640 0.27750 0.59510
H55 H 0.16580 0.37370 0.58510
H56 H 0.09110 0.39860 0.62340
H57 H -0.06700 0.23720 0.59590
H58 H 0.01400 0.20290 0.62900
H59 H -0.06780 0.22700 0.66280
H60 H -0.10460 0.33810 0.61330
H61 H -0.09570 0.32710 0.68020
H62 H -0.03910 0.38020 0.65210
H63 H 0.30380 0.33320 0.63960
H64 H 0.29280 0.29900 0.69870
H65 H 0.24430 0.27220 0.64220
H66 H 0.25430 0.42920 0.67210
H67 H 0.15920 0.43090 0.69830
H68 H 0.24110 0.39930 0.73280
H69 H -0.14980 0.48280 1.16720
H70 H -0.05270 0.50930 1.16660
H71 H -0.08350 0.49090 1.25870
H72 H -0.10480 0.42130 1.24090
H73 H -0.19540 0.40490 1.10560
H74 H -0.12300 0.35230 1.09750
H75 H -0.15400 0.36800 1.15940
H76 H -0.11900 0.48100 1.06510
H77 H -0.01540 0.49240 1.07820
H78 H -0.04900 0.42970 1.04830
H79 H 0.00700 0.41330 1.33050
H80 H -0.01660 0.35570 1.29010
H81 H 0.08390 0.37810 1.29980
H82 H 0.08380 0.50770 1.28310
H83 H 0.13760 0.44920 1.26200
H84 H 0.10610 0.50200 1.21810
H85 H 0.25050 0.30880 1.11830
H86 H 0.15850 0.30380 1.08420
H87 H 0.15670 0.22700 1.14540
H88 H 0.18540 0.27630 1.19240
H89 H 0.22240 0.41750 1.05210
H90 H 0.12260 0.39330 1.04370
H91 H 0.14260 0.45980 1.07110
H92 H 0.29970 0.41960 1.13960
H93 H 0.22160 0.45940 1.16450
H94 H 0.25250 0.39610 1.19440
H95 H 0.01750 0.21170 1.12720
H96 H -0.05520 0.26430 1.13500
H97 H 0.01630 0.27220 1.08820
H98 H 0.07270 0.21150 1.21960
H99 H 0.10580 0.27450 1.24930
H100 H 0.00240 0.26320 1.23520
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sm1 Cl1 2.609 1_555 1_555
Cl2 Sm1 2.519 1_555 1_555
Si1 C1 1.865 1_555 1_555
Si2 C2 1.860 1_555 1_555
Si3 C3 1.790 1_555 1_555
Si4 C4 1.857 1_555 1_555
C1 Sm1 2.804 1_555 1_555
C2 Sm1 2.968 1_555 1_555
B1 Sm1 2.997 1_555 1_555
B2 Sm1 2.966 1_555 1_555
B3 Sm1 2.792 1_555 1_555
B4 C1 1.800 1_555 1_555
C3 Sm1 2.741 1_555 1_555
C4 Sm1 2.850 1_555 1_555
B5 Sm1 3.007 1_555 1_555
B6 Sm1 3.030 1_555 1_555
B7 Sm1 2.836 1_555 1_555
B8 C3 1.751 1_555 1_555
C5 Si1 1.881 1_555 1_555
C6 Si1 1.871 1_555 1_555
C7 Si1 1.868 1_555 1_555
C8 Si2 1.874 1_555 1_555
C9 Si2 1.906 1_555 1_555
C10 Si2 1.865 1_555 1_555
C11 Si3 1.895 1_555 1_555
C12 Si3 1.864 1_555 1_555
C13 Si3 1.820 1_555 1_555
C14 Si4 1.994 1_555 1_555
C15 Si4 1.882 1_555 1_555
C16 Si4 1.881 1_555 1_555
Li1 B1 2.442 1_555 1_555
N1 Li1 2.179 1_555 1_555
N2 Li1 2.278 1_555 1_555
C17 N1 1.440 1_555 1_555
C18 N2 1.456 1_555 1_555
C19 N1 1.442 1_555 1_555
C20 N1 1.500 1_555 1_555
C21 N2 1.437 1_555 1_555
C22 N2 1.489 1_555 1_555
Li2 Cl2 2.382 1_555 1_555
N3 Li2 2.208 1_555 1_555
N4 Li2 2.081 1_555 1_555
C23 N3 1.373 1_555 1_555
C24 N4 1.488 1_555 1_555
C25 N3 1.403 1_555 1_555
C26 N3 1.407 1_555 1_555
C27 N4 1.445 1_555 1_555
C28 N4 1.380 1_555 1_555
Li3 N5 2.145 1_555 1_555
N5 C29 1.364 1_555 1_555
N6 Li3 2.139 1_555 1_555
C29 C30 1.444 1_555 1_555
C30 N6 1.499 1_555 1_555
C31 N5 1.434 1_555 1_555
C32 N5 1.424 1_555 1_555
C33 N6 1.503 1_555 1_555
C34 N6 1.358 1_555 1_555
N7 Li3 2.196 1_555 1_555
N8 Li3 2.015 1_555 1_555
C35 N7 1.528 1_555 1_555
C36 N8 1.324 1_555 1_555
C37 N7 1.429 1_555 1_555
C38 N7 1.430 1_555 1_555
C39 N8 1.429 1_555 1_555
C40 N8 1.429 1_555 1_555
H1 C5 0.961 1_555 1_555
H2 C5 0.960 1_555 1_555
H3 C5 0.959 1_555 1_555
H4 C6 0.961 1_555 1_555
H5 C6 0.960 1_555 1_555
H6 C6 0.961 1_555 1_555
H7 C7 0.962 1_555 1_555
H8 C7 0.960 1_555 1_555
H9 C7 0.961 1_555 1_555
H10 C8 0.961 1_555 1_555
H11 C8 0.960 1_555 1_555
H12 C8 0.959 1_555 1_555
H13 C9 0.958 1_555 1_555
H14 C9 0.960 1_555 1_555
H15 C9 0.960 1_555 1_555
H16 C10 0.959 1_555 1_555
H17 C10 0.961 1_555 1_555
H18 C10 0.960 1_555 1_555
H19 C11 0.960 1_555 1_555
H20 C11 0.960 1_555 1_555
H21 C11 0.959 1_555 1_555
H22 C12 0.959 1_555 1_555
H23 C12 0.960 1_555 1_555
H24 C12 0.961 1_555 1_555
H25 C13 0.959 1_555 1_555
H26 C13 0.959 1_555 1_555
H27 C13 0.960 1_555 1_555
H28 C14 0.960 1_555 1_555
H29 C14 0.960 1_555 1_555
H30 C14 0.961 1_555 1_555
H31 C15 0.962 1_555 1_555
H32 C15 0.960 1_555 1_555
H33 C15 0.960 1_555 1_555
H34 C16 0.960 1_555 1_555
H35 C16 0.960 1_555 1_555
H36 C16 0.959 1_555 1_555
H37 C17 0.959 1_555 1_555
H38 C17 0.960 1_555 1_555
H39 C18 0.959 1_555 1_555
H40 C18 0.959 1_555 1_555
H41 C19 0.960 1_555 1_555
H42 C19 0.959 1_555 1_555
H43 C19 0.960 1_555 1_555
H44 C20 0.961 1_555 1_555
H45 C20 0.961 1_555 1_555
H46 C20 0.959 1_555 1_555
H47 C21 0.960 1_555 1_555
H48 C21 0.960 1_555 1_555
H49 C21 0.961 1_555 1_555
H50 C22 0.960 1_555 1_555
H51 C22 0.960 1_555 1_555
H52 C22 0.960 1_555 1_555
H53 C23 0.962 1_555 1_555
H54 C23 0.961 1_555 1_555
H55 C24 0.959 1_555 1_555
H56 C24 0.960 1_555 1_555
H57 C25 0.961 1_555 1_555
H58 C25 0.959 1_555 1_555
H59 C25 0.961 1_555 1_555
H60 C26 0.960 1_555 1_555
H61 C26 0.960 1_555 1_555
H62 C26 0.960 1_555 1_555
H63 C27 0.960 1_555 1_555
H64 C27 0.960 1_555 1_555
H65 C27 0.960 1_555 1_555
H66 C28 0.959 1_555 1_555
H67 C28 0.960 1_555 1_555
H68 C28 0.959 1_555 1_555
H69 C29 0.960 1_555 1_555
H70 C29 0.960 1_555 1_555
H71 C30 0.960 1_555 1_555
H72 C30 0.960 1_555 1_555
H73 C31 0.960 1_555 1_555
H74 C31 0.960 1_555 1_555
H75 C31 0.962 1_555 1_555
H76 C32 0.960 1_555 1_555
H77 C32 0.961 1_555 1_555
H78 C32 0.961 1_555 1_555
H79 C33 0.960 1_555 1_555
H80 C33 0.960 1_555 1_555
H81 C33 0.960 1_555 1_555
H82 C34 0.960 1_555 1_555
H83 C34 0.960 1_555 1_555
H84 C34 0.960 1_555 1_555
H85 C35 0.960 1_555 1_555
H86 C35 0.960 1_555 1_555
H87 C36 0.958 1_555 1_555
H88 C36 0.960 1_555 1_555
H89 C37 0.961 1_555 1_555
H90 C37 0.960 1_555 1_555
H91 C37 0.959 1_555 1_555
H92 C38 0.960 1_555 1_555
H93 C38 0.960 1_555 1_555
H94 C38 0.960 1_555 1_555
H95 C39 0.960 1_555 1_555
H96 C39 0.960 1_555 1_555
H97 C39 0.962 1_555 1_555
H98 C40 0.961 1_555 1_555
H99 C40 0.960 1_555 1_555
H100 C40 0.961 1_555 1_555
C1 C2 1.536 1_555 1_555
C1 B3 1.622 1_555 1_555
C2 B4 1.762 1_555 1_555
C2 B1 1.594 1_555 1_555
B1 B2 1.644 1_555 1_555
B1 B4 1.804 1_555 1_555
B2 B4 1.751 1_555 1_555
B2 B3 1.814 1_555 1_555
B2 Li2 2.706 1_555 1_555
B3 B4 1.965 1_555 1_555
B3 Li2 2.348 1_555 1_555
C3 C4 1.567 1_555 1_555
C3 B7 1.627 1_555 1_555
C4 B8 1.699 1_555 1_555
C4 B5 1.603 1_555 1_555
B5 Li1 2.452 1_555 1_555
B5 B6 1.699 1_555 1_555
B5 B8 1.870 1_555 1_555
B6 B7 1.620 1_555 1_555
B6 B8 1.802 1_555 1_555
B6 Li1 2.286 1_555 1_555
B7 B8 1.747 1_555 1_555
C17 C18 1.446 1_555 1_555
C23 C24 1.426 1_555 1_555
C35 C36 1.426 1_555 1_555
#END

data_CSD_CIF_ZUPBER
_audit_creation_date 1996-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZUPBER
_chemical_formula_sum 'C43 H111 B8 Cl2 Gd1 Li3 N8 Si4'
_chemical_formula_moiety
;
C28 H76 B8 Cl2 Gd1 Li2 N4 Si4 1-,C12 H32 Li1 N4 1+,0.5(C6 H6)
;
_journal_coden_Cambridge 579
_journal_volume 15
_journal_year 1996
_journal_page_first 1006
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"N.S.Hosmane"
"Ying Wang"
"Hongming Zhang"
"J.A.Maguire"
"M.McInnis"
"T.G.Gray"
"J.D.Collins"
"R.K.Kremer"
"H.Binder"
"E.Waldhor"
"W.Kaim"
_chemical_name_systematic
;
bis(Tetramethylethylenediamine)-lithium 
1-chloro-1-(μ₂-chloro)-2,2',3,3'-tetrakis(trimethylsilyl)-5,6-(bis(μ₂-hy
drido)-tetramethylethylenediamine-lithium)-4,4',5'-(tris(μ₂-hydrido)-(tetra
methylethylenediamine)-lithium)-1,1'-commo-gadolinium(iii)-bis(2,3-dicarbahexa
borane) benzene solvate
;
_cell_volume   7241.588
_exptl_crystal_density_diffrn 1.09
_exptl_special_details
;
Air-sensitive
z(C73) is 1.1711 not 1.1171

;
_diffrn_ambient_temperature 230
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.048
_refine_ls_wR_factor_gt 0.048
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.793(3)
_cell_length_b 21.149(5)
_cell_length_c 23.183(5)
_cell_angle_alpha 90
_cell_angle_beta 93.21(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.25
B 0.83
Cl 0.99
Gd 1.79
Li 1.44
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Gd1 Gd 0.0283(1) 0.2432(1) 0.8521(1)
Cl1 Cl 0.0468(2) 0.2883(1) 0.9596(1)
Cl2 Cl 0.0232(2) 0.3548(1) 0.7942(1)
Si1 Si 0.2956(2) 0.2966(2) 0.8973(1)
Si2 Si 0.2291(2) 0.1253(2) 0.9420(2)
Si3 Si -0.2235(2) 0.3242(2) 0.8637(2)
Si4 Si -0.1682(3) 0.1792(2) 0.9615(2)
C1 C 0.2165(7) 0.2379(6) 0.8626(4)
C2 C 0.1833(7) 0.1724(5) 0.8780(5)
B1 B 0.1332(10) 0.1395(7) 0.8251(6)
B2 B 0.1379(10) 0.1887(7) 0.7708(6)
B3 B 0.1909(7) 0.2527(7) 0.7975(5)
B4 B 0.240(1) 0.1776(8) 0.8152(7)
C3 C -0.1553(6) 0.2525(5) 0.8490(4)
C4 C -0.1303(6) 0.1978(5) 0.8882(4)
B5 B -0.0882(8) 0.1434(5) 0.8546(5)
B6 B -0.0932(8) 0.1652(6) 0.7861(6)
B7 B -0.1315(8) 0.2380(6) 0.7847(5)
B8 B -0.1895(9) 0.1803(5) 0.8259(6)
C5 C 0.3237(9) 0.2870(6) 0.9758(5)
C6 C 0.2438(8) 0.3772(5) 0.8902(5)
C7 C 0.4033(8) 0.2965(7) 0.8597(6)
C8 C 0.1972(8) 0.1555(6) 1.0130(5)
C9 C 0.3540(9) 0.1167(7) 0.9412(6)
C10 C 0.1834(11) 0.0448(6) 0.9375(6)
C11 C -0.1632(8) 0.3801(5) 0.9153(5)
C12 C -0.3388(8) 0.3051(8) 0.8863(6)
C13 C -0.2408(9) 0.3721(6) 0.7959(6)
C14 C -0.1865(9) 0.2489(6) 1.0092(5)
C15 C -0.2731(10) 0.1308(8) 0.9541(6)
C16 C -0.0801(10) 0.1309(6) 1.0003(5)
Li1 Li 0.0039(14) 0.0779(10) 0.7857(10)
N1 N -0.0491(8) -0.0161(5) 0.8107(5)
N2 N 0.0478(9) 0.0279(7) 0.7116(6)
C17 C -0.0128(15) -0.0577(8) 0.7676(9)
C18 C -0.0082(13) -0.0301(9) 0.7100(9)
C19 C -0.0218(11) -0.0413(6) 0.8669(7)
C20 C -0.1484(10) -0.0117(7) 0.8036(7)
C21 C 0.0283(12) 0.0611(9) 0.6551(7)
C22 C 0.1425(10) 0.0190(8) 0.7159(7)
Li2 Li 0.0932(14) 0.298(1) 0.7195(8)
N3 N 0.0099(10) 0.2958(7) 0.6427(5)
N4 N 0.1828(9) 0.3493(7) 0.6697(5)
C23 C 0.0683(13) 0.3177(11) 0.5986(6)
C24 C 0.1323(12) 0.3639(10) 0.6174(8)
C25 C -0.0319(13) 0.2360(9) 0.6306(6)
C26 C -0.0652(12) 0.3389(10) 0.6458(7)
C27 C 0.2619(12) 0.3119(11) 0.6593(7)
C28 C 0.2142(11) 0.4070(8) 0.6969(7)
Li3 Li 0.0486(12) 0.3833(9) 1.1659(9)
N5 N -0.0708(8) 0.4271(6) 1.1321(7)
N6 N 0.0269(8) 0.4315(5) 1.2443(5)
C29 C -0.0850(13) 0.4764(9) 1.1711(12)
C30 C -0.0646(14) 0.4570(9) 1.2319(9)
C31 C -0.1424(11) 0.3878(8) 1.1231(9)
C32 C -0.0638(15) 0.4590(11) 1.0775(10)
C33 C 0.0213(11) 0.3956(9) 1.2979(6)
C34 C 0.0912(14) 0.4777(9) 1.2559(9)
N7 N 0.1704(7) 0.3893(6) 1.1236(5)
N8 N 0.0659(9) 0.2852(5) 1.1695(5)
C35 C 0.1881(15) 0.3176(12) 1.1165(8)
C36 C 0.1576(17) 0.2806(10) 1.1577(12)
C37 C 0.1621(11) 0.4155(7) 1.0658(6)
C38 C 0.2413(11) 0.4210(11) 1.1574(7)
C39 C 0.0070(11) 0.2516(7) 1.1292(6)
C40 C 0.0668(17) 0.2558(8) 1.2244(7)
C41 C 0.577(2) 0.5300(25) -0.001(1)
C42 C 0.5005(32) 0.5631(8) 0.0153(10)
C43 C 0.5846(24) 0.4662(18) -0.0110(11)
H1 H 0.13110 0.08210 0.83170
H2 H 0.12080 0.18460 0.71680
H3 H 0.18460 0.30580 0.77970
H4? H 0.31610 0.14910 0.82570
H5 H -0.07820 0.09780 0.87670
H6 H -0.08210 0.13260 0.73920
H7 H -0.15570 0.27130 0.74250
H8 H -0.26460 0.15960 0.81890
H9 H 0.35090 0.24630 0.98290
H10 H 0.26950 0.29030 0.99650
H11 H 0.36540 0.31950 0.98880
H12 H 0.22740 0.38560 0.85030
H13 H 0.28680 0.40830 0.90450
H14 H 0.19080 0.37900 0.91220
H15 H 0.39040 0.30140 0.81890
H16 H 0.43430 0.25720 0.86700
H17 H 0.44080 0.33080 0.87380
H18 H 0.21930 0.19790 1.01820
H19 H 0.22340 0.12890 1.04310
H20 H 0.13250 0.15520 1.01440
H21 H 0.37810 0.10520 0.97900
H22 H 0.38010 0.15600 0.92990
H23 H 0.36830 0.08430 0.91410
H24 H 0.19660 0.02330 0.97350
H25 H 0.21070 0.02230 0.90700
H26 H 0.11910 0.04660 0.92970
H27 H -0.15130 0.35950 0.95180
H28 H -0.20040 0.41670 0.92050
H29 H -0.10710 0.39290 0.90000
H30 H -0.33430 0.28040 0.92110
H31 H -0.37080 0.28140 0.85630
H32 H -0.37100 0.34360 0.89320
H33 H -0.27070 0.41100 0.80440
H34 H -0.27740 0.34860 0.76790
H35 H -0.18320 0.38110 0.78070
H36 H -0.23200 0.27590 0.99110
H37 H -0.13090 0.27200 1.01510
H38 H -0.20610 0.23460 1.04570
H39 H -0.32020 0.15470 0.93410
H40 H -0.29170 0.11950 0.99180
H41 H -0.26150 0.09310 0.93270
H42 H -0.07880 0.14050 1.04080
H43 H -0.02210 0.14030 0.98570
H44 H -0.09350 0.08690 0.99460
H45 H 0.04740 -0.06970 0.78090
H46 H -0.05040 -0.09460 0.76430
H47 H 0.01780 -0.06040 0.68500
H48 H -0.06840 -0.01970 0.69540
H49 H -0.04490 -0.01480 0.89640
H50 H 0.04300 -0.04260 0.87140
H51 H -0.04560 -0.08330 0.87050
H52 H -0.16530 0.00510 0.76610
H53 H -0.17020 0.01580 0.83270
H54 H -0.17440 -0.05300 0.80730
H55 H -0.03560 0.06860 0.64960
H56 H 0.04810 0.03530 0.62420
H57 H 0.05990 0.10080 0.65540
H58 H 0.15940 -0.00220 0.75150
H59 H 0.17220 0.05930 0.71520
H60 H 0.16040 -0.00610 0.68400
H61 H 0.03080 0.33550 0.56760
H62 H 0.10050 0.28190 0.58470
H63 H 0.17430 0.36920 0.58760
H64 H 0.10070 0.40290 0.62290
H65 H 0.01390 0.20430 0.62780
H66 H -0.06740 0.23840 0.59470
H67 H -0.07030 0.22530 0.66110
H68 H -0.04270 0.38070 0.65390
H69 H -0.10280 0.32580 0.67600
H70 H -0.09990 0.33900 0.60950
H71 H 0.24350 0.27280 0.64110
H72 H 0.29460 0.30320 0.69540
H73 H 0.30010 0.33480 0.63450
H74 H 0.16330 0.43320 0.70450
H75 H 0.25290 0.42900 0.67170
H76 H 0.24740 0.39730 0.73260
H77 H -0.04650 0.51120 1.16230
H78 H -0.14710 0.48940 1.16670
H79 H -0.10750 0.42520 1.24140
H80 H -0.07170 0.49340 1.25600
H81 H -0.15170 0.36450 1.15780
H82 H -0.13070 0.35890 1.09250
H83 H -0.19560 0.41210 1.11260
H84 H -0.01400 0.48810 1.08030
H85 H -0.11890 0.48170 1.06800
H86 H -0.05400 0.42850 1.04790
H87 H -0.02270 0.36250 1.29230
H88 H 0.00370 0.42330 1.32810
H89 H 0.07930 0.37740 1.30850
H90 H 0.09770 0.50290 1.22200
H91 H 0.14810 0.45830 1.26720
H92 H 0.07250 0.50420 1.28680
H93 H 0.25230 0.31140 1.11590
H94 H 0.15970 0.30450 1.08020
H95 H 0.16850 0.23760 1.14670
H96 H 0.19230 0.29000 1.19290
H97 H 0.11470 0.39400 1.04380
H98 H 0.21820 0.41020 1.04750
H99 H 0.14790 0.45970 1.06790
H100 H 0.24610 0.40330 1.19550
H101 H 0.22730 0.46520 1.15980
H102 H 0.29770 0.41570 1.13940
H103 H 0.00680 0.27180 1.09220
H104 H -0.05330 0.25160 1.14260
H105 H 0.02790 0.20880 1.12590
H106 H 0.00670 0.25570 1.23790
H107 H 0.10640 0.27860 1.25110
H108 H 0.08780 0.21300 1.22130
C43B C 0.4154(24) 0.5338(18) 0.0110(11)
C41B C 0.423(2) 0.4700(25) 0.001(1)
C42B C 0.4995(32) 0.4369(8) -0.0153(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Gd1 Cl1 2.668 1_555 1_555
Cl2 Gd1 2.714 1_555 1_555
Si1 C1 1.858 1_555 1_555
Si2 C2 1.882 1_555 1_555
Si3 C3 1.863 1_555 1_555
Si4 C4 1.861 1_555 1_555
C1 Gd1 2.783 1_555 1_555
C2 Gd1 2.776 1_555 1_555
B1 Gd1 2.778 1_555 1_555
B2 Gd1 2.802 1_555 1_555
B3 Gd1 2.787 1_555 1_555
B4 C1 1.731 1_555 1_555
C3 Gd1 2.720 1_555 1_555
C4 Gd1 2.710 1_555 1_555
B5 Gd1 2.728 1_555 1_555
B6 Gd1 2.826 1_555 1_555
B7 Gd1 2.762 1_555 1_555
B8 C3 1.686 1_555 1_555
C5 Si1 1.855 1_555 1_555
C6 Si1 1.872 1_555 1_555
C7 Si1 1.858 1_555 1_555
C8 Si2 1.851 1_555 1_555
C9 Si2 1.858 1_555 1_555
C10 Si2 1.833 1_555 1_555
C11 Si3 1.872 1_555 1_555
C12 Si3 1.857 1_555 1_555
C13 Si3 1.875 1_555 1_555
C14 Si4 1.872 1_555 1_555
C15 Si4 1.859 1_555 1_555
C16 Si4 1.849 1_555 1_555
Li1 B1 2.448 1_555 1_555
N1 Li1 2.226 1_555 1_555
N2 Li1 2.148 1_555 1_555
C17 N1 1.456 1_555 1_555
C18 N2 1.479 1_555 1_555
C19 N1 1.444 1_555 1_555
C20 N1 1.472 1_555 1_555
C21 N2 1.500 1_555 1_555
C22 N2 1.411 1_555 1_555
Li2 Cl2 2.391 1_555 1_555
N3 Li2 2.108 1_555 1_555
N4 Li2 2.107 1_555 1_555
C23 N3 1.451 1_555 1_555
C24 N4 1.422 1_555 1_555
C25 N3 1.429 1_555 1_555
C26 N3 1.442 1_555 1_555
C27 N4 1.444 1_555 1_555
C28 N4 1.439 1_555 1_555
Li3 N5 2.106 1_555 1_555
N5 C29 1.404 1_555 1_555
N6 Li3 2.124 1_555 1_555
C29 C30 1.483 1_555 1_555
C30 N6 1.470 1_555 1_555
C31 N5 1.353 1_555 1_555
C32 N5 1.443 1_555 1_555
C33 N6 1.463 1_555 1_555
C34 N6 1.380 1_555 1_555
N7 Li3 2.103 1_555 1_555
N8 Li3 2.092 1_555 1_555
C35 N7 1.549 1_555 1_555
C36 N8 1.402 1_555 1_555
C37 N7 1.449 1_555 1_555
C38 N7 1.439 1_555 1_555
C39 N8 1.430 1_555 1_555
C40 N8 1.416 1_555 1_555
C41 C42 1.400 1_555 1_555
C42 C43B 1.402 1_555 1_555
C43 C41 1.375 1_555 1_555
H1 B1 1.224 1_555 1_555
H2 B2 1.266 1_555 1_555
H3 B3 1.198 1_555 1_555
H5 B5 1.098 1_555 1_555
H6 B6 1.306 1_555 1_555
H7 B7 1.242 1_555 1_555
H8 B8 1.197 1_555 1_555
H9 C5 0.960 1_555 1_555
H10 C5 0.960 1_555 1_555
H11 C5 0.961 1_555 1_555
H12 C6 0.960 1_555 1_555
H13 C6 0.961 1_555 1_555
H14 C6 0.960 1_555 1_555
H15 C7 0.960 1_555 1_555
H16 C7 0.960 1_555 1_555
H17 C7 0.959 1_555 1_555
H18 C8 0.960 1_555 1_555
H19 C8 0.961 1_555 1_555
H20 C8 0.959 1_555 1_555
H21 C9 0.959 1_555 1_555
H22 C9 0.959 1_555 1_555
H23 C9 0.961 1_555 1_555
H24 C10 0.961 1_555 1_555
H25 C10 0.960 1_555 1_555
H26 C10 0.959 1_555 1_555
H27 C11 0.959 1_555 1_555
H28 C11 0.961 1_555 1_555
H29 C11 0.960 1_555 1_555
H30 C12 0.960 1_555 1_555
H31 C12 0.960 1_555 1_555
H32 C12 0.961 1_555 1_555
H33 C13 0.960 1_555 1_555
H34 C13 0.960 1_555 1_555
H35 C13 0.959 1_555 1_555
H36 C14 0.961 1_555 1_555
H37 C14 0.960 1_555 1_555
H38 C14 0.959 1_555 1_555
H39 C15 0.959 1_555 1_555
H40 C15 0.961 1_555 1_555
H41 C15 0.960 1_555 1_555
H42 C16 0.960 1_555 1_555
H43 C16 0.961 1_555 1_555
H44 C16 0.959 1_555 1_555
H45 C17 0.960 1_555 1_555
H46 C17 0.959 1_555 1_555
H47 C18 0.959 1_555 1_555
H48 C18 0.960 1_555 1_555
H49 C19 0.962 1_555 1_555
H50 C19 0.959 1_555 1_555
H51 C19 0.961 1_555 1_555
H52 C20 0.959 1_555 1_555
H53 C20 0.960 1_555 1_555
H54 C20 0.960 1_555 1_555
H55 C21 0.960 1_555 1_555
H56 C21 0.959 1_555 1_555
H57 C21 0.961 1_555 1_555
H58 C22 0.960 1_555 1_555
H59 C22 0.959 1_555 1_555
H60 C22 0.960 1_555 1_555
H61 C23 0.960 1_555 1_555
H62 C23 0.960 1_555 1_555
H63 C24 0.961 1_555 1_555
H64 C24 0.960 1_555 1_555
H65 C25 0.958 1_555 1_555
H66 C25 0.960 1_555 1_555
H67 C25 0.959 1_555 1_555
H68 C26 0.959 1_555 1_555
H69 C26 0.959 1_555 1_555
H70 C26 0.961 1_555 1_555
H71 C27 0.961 1_555 1_555
H72 C27 0.961 1_555 1_555
H73 C27 0.960 1_555 1_555
H74 C28 0.959 1_555 1_555
H75 C28 0.961 1_555 1_555
H76 C28 0.961 1_555 1_555
H77 C29 0.960 1_555 1_555
H78 C29 0.959 1_555 1_555
H79 C30 0.959 1_555 1_555
H80 C30 0.960 1_555 1_555
H81 C31 0.960 1_555 1_555
H82 C31 0.959 1_555 1_555
H83 C31 0.960 1_555 1_555
H84 C32 0.959 1_555 1_555
H85 C32 0.961 1_555 1_555
H86 C32 0.959 1_555 1_555
H87 C33 0.960 1_555 1_555
H88 C33 0.960 1_555 1_555
H89 C33 0.960 1_555 1_555
H90 C34 0.959 1_555 1_555
H91 C34 0.960 1_555 1_555
H92 C34 0.962 1_555 1_555
H93 C35 0.960 1_555 1_555
H94 C35 0.960 1_555 1_555
H95 C36 0.961 1_555 1_555
H96 C36 0.960 1_555 1_555
H97 C37 0.958 1_555 1_555
H98 C37 0.960 1_555 1_555
H99 C37 0.960 1_555 1_555
H100 C38 0.958 1_555 1_555
H101 C38 0.960 1_555 1_555
H102 C38 0.960 1_555 1_555
H103 C39 0.958 1_555 1_555
H104 C39 0.961 1_555 1_555
H105 C39 0.961 1_555 1_555
H106 C40 0.959 1_555 1_555
H107 C40 0.958 1_555 1_555
H108 C40 0.961 1_555 1_555
C43B C41B 1.375 1_555 1_555
C41B C42B 1.400 1_555 1_555
C42B C43 1.402 1_555 1_555
C1 C2 1.519 1_555 1_555
C1 B3 1.567 1_555 1_555
C2 B4 1.724 1_555 1_555
C2 B1 1.561 1_555 1_555
B1 B2 1.638 1_555 1_555
B1 B4 1.800 1_555 1_555
B2 B4 1.795 1_555 1_555
B2 B3 1.666 1_555 1_555
B2 Li2 2.666 1_555 1_555
B3 B4 1.785 1_555 1_555
B3 Li2 2.446 1_555 1_555
C3 C4 1.504 1_555 1_555
C3 B7 1.581 1_555 1_555
C4 B8 1.688 1_555 1_555
C4 B5 1.540 1_555 1_555
B5 Li1 2.563 1_555 1_555
B5 B6 1.651 1_555 1_555
B5 B8 1.785 1_555 1_555
B6 B7 1.640 1_555 1_555
B6 B8 1.769 1_555 1_555
B6 Li1 2.340 1_555 1_555
B7 B8 1.797 1_555 1_555
Li1 H6 1.991 1_555 1_555
Li1 H1 2.112 1_555 1_555
Li1 H5 2.528 1_555 1_555
C17 C18 1.462 1_555 1_555
Li2 H3 1.895 1_555 1_555
Li2 H2 2.434 1_555 1_555
C23 C24 1.412 1_555 1_555
C35 C36 1.333 1_555 1_555
#END

data_CSD_CIF_ZUPBIV
_audit_creation_date 1996-10-31
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZUPBIV
_chemical_formula_sum 'C43 H111 B8 Cl2 Dy1 Li3 N8 Si4'
_chemical_formula_moiety
;
C28 H76 B8 Cl2 Dy1 Li2 N4 Si4 1-,C12 H32 Li1 N4 1+,0.5(C6 H6)
;
_journal_coden_Cambridge 579
_journal_volume 15
_journal_year 1996
_journal_page_first 1006
_journal_name_full 'Organometallics '
loop_
_publ_author_name
"N.S.Hosmane"
"Ying Wang"
"Hongming Zhang"
"J.A.Maguire"
"M.McInnis"
"T.G.Gray"
"J.D.Collins"
"R.K.Kremer"
"H.Binder"
"E.Waldhor"
"W.Kaim"
_chemical_name_systematic
;
bis(Tetramethylethylenediamine)-lithium 
1-chloro-1-(μ₂-chloro)-2,2',3,3'-tetrakis(trimethylsilyl)-5,6-(bis(μ₂-hy
drido)-tetramethylethylenediamine-lithium)-4,4',5'-(tris(μ₂-hydrido)-(tetra
methylethylenediamine)-lithium)-1,1'-commo-dysprosium(iii)-bis(2,3-dicarbahexa
borane) benzene solvate
;
_cell_volume   7121.000
_exptl_crystal_density_diffrn 1.113
_exptl_special_details
;
Air-sensitive

;
_diffrn_ambient_temperature 230
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.055
_refine_ls_wR_factor_gt 0.055
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 14.679(2)
_cell_length_b 21.062(4)
_cell_length_c 23.068(4)
_cell_angle_alpha 90
_cell_angle_beta 93.17(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.25
B 0.83
Cl 0.99
Dy 1.75
Li 1.44
N 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Dy1 Dy 0.0286(1) 0.2416(1) 0.8512(1)
Cl1 Cl 0.0478(3) 0.2859(2) 0.9575(2)
Cl2 Cl 0.0233(3) 0.3536(2) 0.7962(2)
Si1 Si 0.2953(3) 0.2959(2) 0.8965(2)
Si2 Si 0.2294(3) 0.1243(2) 0.9411(2)
Si3 Si -0.2219(3) 0.3242(2) 0.8654(2)
Si4 Si -0.1652(3) 0.1782(3) 0.9616(2)
C1 C 0.2142(9) 0.2374(8) 0.8616(6)
C2 C 0.1834(10) 0.1729(8) 0.8772(6)
B1 B 0.1319(11) 0.1406(9) 0.8250(9)
B2 B 0.1375(11) 0.1885(10) 0.7718(8)
B3 B 0.1891(10) 0.2527(9) 0.7969(7)
B4 B 0.2384(13) 0.1775(10) 0.8156(9)
C3 C -0.1523(8) 0.2527(7) 0.8497(5)
C4 C -0.1295(9) 0.1979(7) 0.8885(6)
B5 B -0.0881(11) 0.1434(8) 0.8524(8)
B6 B -0.0901(11) 0.1673(8) 0.7863(7)
B7 B -0.1305(11) 0.2380(9) 0.7860(8)
B8 B -0.1899(11) 0.1801(8) 0.8250(8)
C5 C 0.3231(11) 0.2849(7) 0.9767(6)
C6 C 0.2427(10) 0.3756(7) 0.8899(7)
C7 C 0.4029(9) 0.2938(8) 0.8583(7)
C8 C 0.1971(11) 0.1541(8) 1.0117(6)
C9 C 0.3551(11) 0.1178(9) 0.9414(8)
C10 C 0.1815(14) 0.0444(8) 0.9365(8)
C11 C -0.1608(11) 0.3787(7) 0.9172(7)
C12 C -0.3352(10) 0.3030(9) 0.8901(8)
C13 C -0.2420(12) 0.3703(7) 0.7988(7)
C14 C -0.1825(12) 0.2485(8) 1.0103(6)
C15 C -0.2711(12) 0.1309(9) 0.9556(8)
C16 C -0.0777(12) 0.1314(8) 1.0012(7)
Li1 Li 0.0067(19) 0.0787(12) 0.7860(12)
N1 N -0.0498(11) -0.0166(7) 0.8089(9)
N2 N 0.0453(13) 0.0285(9) 0.7090(9)
C17 C -0.0133(16) -0.0588(9) 0.7649(10)
C18 C -0.0093(16) -0.0298(11) 0.7081(10)
C19 C -0.0203(14) -0.0430(9) 0.8632(9)
C20 C -0.1457(13) -0.0090(8) 0.8020(8)
C21 C 0.0269(17) 0.0613(12) 0.6546(10)
C22 C 0.1412(15) 0.0172(9) 0.7151(9)
Li2 Li 0.0929(19) 0.2974(12) 0.7205(11)
N3 N 0.0063(14) 0.2967(10) 0.6441(7)
N4 N 0.1820(12) 0.3529(9) 0.6704(8)
C23 C 0.0619(17) 0.3188(14) 0.5989(9)
C24 C 0.1280(18) 0.3638(14) 0.6182(10)
C25 C -0.0324(16) 0.2358(10) 0.6294(8)
C26 C -0.0688(16) 0.3403(11) 0.6482(8)
C27 C 0.2571(15) 0.3141(12) 0.6591(8)
C28 C 0.2127(16) 0.4097(10) 0.6973(10)
Li3 Li 0.0479(16) 0.3828(11) 1.1683(12)
N5 N -0.0732(12) 0.4267(9) 1.1327(10)
N6 N 0.0338(11) 0.4312(8) 1.2460(7)
C29 C -0.0908(19) 0.4647(17) 1.1822(18)
C30 C -0.0530(23) 0.4638(13) 1.2348(12)
C31 C -0.1453(14) 0.3851(10) 1.1236(11)
C32 C -0.0636(20) 0.4630(15) 1.0866(15)
C33 C 0.0237(13) 0.3953(10) 1.2963(8)
C34 C 0.1004(19) 0.4780(11) 1.2565(11)
N7 N 0.1672(11) 0.3909(9) 1.1212(8)
N8 N 0.0673(14) 0.2858(7) 1.1683(8)
C35 C 0.1904(17) 0.3219(17) 1.1167(10)
C36 C 0.1546(23) 0.2801(13) 1.1537(17)
C37 C 0.1605(15) 0.415(1) 1.0657(10)
C38 C 0.2393(14) 0.4223(12) 1.1557(9)
C39 C 0.0083(14) 0.2508(9) 1.1293(8)
C40 C 0.0702(21) 0.2572(10) 1.2231(11)
C41 C 0.5797(26) 0.5292(31) -0.0011(12)
C42 C 0.5020(49) 0.5648(15) 0.0128(12)
C43 C 0.5830(32) 0.4670(25) -0.0137(13)
H1 H 0.09760 0.09510 0.82520
H2 H 0.10920 0.17210 0.72300
H3 H 0.22070 0.30690 0.78670
H4 H 0.31890 0.16460 0.81070
H5 H -0.08080 0.08880 0.87100
H6 H -0.08620 0.13810 0.74030
H7 H -0.16930 0.27120 0.75100
H8 H -0.26370 0.16330 0.84280
H9 H 0.36490 0.31740 0.99030
H10 H 0.26840 0.28740 0.99750
H11 H 0.35080 0.24400 0.98300
H12 H 0.28350 0.40630 0.90790
H13 H 0.23180 0.38600 0.84960
H14 H 0.18600 0.37600 0.90870
H15 H 0.44540 0.32370 0.87600
H16 H 0.42840 0.25190 0.86110
H17 H 0.39090 0.30460 0.81820
H18 H 0.13190 0.15750 1.01180
H19 H 0.21840 0.12470 1.04120
H20 H 0.22410 0.19500 1.01930
H21 H 0.37730 0.09280 0.97400
H22 H 0.37150 0.09770 0.90610
H23 H 0.38180 0.15940 0.94390
H24 H 0.11620 0.04670 0.93660
H25 H 0.19870 0.02410 0.90140
H26 H 0.20450 0.02030 0.96940
H27 H -0.19870 0.41480 0.92420
H28 H -0.14670 0.35690 0.95310
H29 H -0.10530 0.39280 0.90120
H30 H -0.36850 0.34100 0.89790
H31 H -0.36770 0.27920 0.86000
H32 H -0.32880 0.27780 0.92470
H33 H -0.27750 0.40710 0.80700
H34 H -0.18490 0.38320 0.78420
H35 H -0.27480 0.34460 0.77030
H36 H -0.12760 0.27330 1.01370
H37 H -0.23160 0.27410 0.99420
H38 H -0.19710 0.23360 1.04810
H39 H -0.26250 0.09510 0.93070
H40 H -0.28570 0.11620 0.99340
H41 H -0.32010 0.15670 0.93950
H42 H -0.06370 0.09420 0.97910
H43 H -0.02280 0.15650 1.00720
H44 H -0.09860 0.11880 1.03810
H45 H -0.05190 -0.09550 0.76150
H46 H 0.04630 -0.07280 0.77860
H47 H 0.01850 -0.05990 0.68340
H48 H -0.06970 -0.02130 0.69180
H49 H -0.04920 -0.08340 0.86790
H50 H 0.04470 -0.04850 0.86430
H51 H -0.03600 -0.01510 0.89400
H52 H -0.17490 -0.04830 0.81100
H53 H -0.16520 0.02370 0.82740
H54 H -0.16190 0.00250 0.76240
H55 H 0.04560 0.03500 0.62350
H56 H -0.03690 0.07080 0.64880
H57 H 0.06130 0.10010 0.65540
H58 H 0.16090 -0.00510 0.68180
H59 H 0.17300 0.05690 0.71890
H60 H 0.15410 -0.00800 0.74930
H61 H 0.02330 0.33920 0.56950
H62 H 0.09100 0.28370 0.58100
H63 H 0.16870 0.36930 0.58740
H64 H 0.09840 0.40390 0.62340
H65 H -0.07020 0.23880 0.59420
H66 H 0.01420 0.20450 0.62490
H67 H -0.06910 0.22380 0.66080
H68 H -0.10690 0.33980 0.61300
H69 H -0.10410 0.32800 0.68020
H70 H -0.04500 0.38230 0.65480
H71 H 0.29940 0.33730 0.63680
H72 H 0.28670 0.30130 0.69530
H73 H 0.23640 0.27720 0.63770
H74 H 0.25330 0.43170 0.67290
H75 H 0.16010 0.43570 0.70280
H76 H 0.24350 0.40110 0.73420
H77 H -0.15590 0.46600 1.18420
H78 H -0.07300 0.50640 1.17020
H79 H -0.05060 0.50560 1.25140
H80 H -0.09670 0.44000 1.25540
H81 H -0.19750 0.40780 1.10750
H82 H -0.12920 0.35220 1.09730
H83 H -0.15940 0.36670 1.16010
H84 H -0.12140 0.48080 1.07380
H85 H -0.02110 0.49660 1.09590
H86 H -0.04080 0.43720 1.05630
H87 H 0.01750 0.42290 1.32900
H88 H -0.02930 0.36880 1.29140
H89 H 0.07690 0.36930 1.30290
H90 H 0.08990 0.49840 1.29280
H91 H 0.15980 0.45880 1.25870
H92 H 0.09690 0.50880 1.22590
H93 H 0.25500 0.31670 1.12400
H94 H 0.17610 0.30780 1.07770
H95 H 0.15730 0.23850 1.13670
H96 H 0.19250 0.27870 1.18890
H97 H 0.21970 0.41560 1.04990
H98 H 0.11990 0.38930 1.04170
H99 H 0.13710 0.45760 1.06690
H100 H 0.29300 0.42530 1.13390
H101 H 0.21930 0.46420 1.16540
H102 H 0.25290 0.39860 1.19060
H103 H 0.02130 0.20630 1.13330
H104 H -0.05410 0.25850 1.13760
H105 H 0.01820 0.26410 1.09040
H106 H 0.07900 0.21240 1.21800
H107 H 0.11970 0.27410 1.24730
H108 H 0.01370 0.26450 1.24110
C43B C 0.4170(32) 0.5330(25) 0.0137(13)
C41B C 0.4203(26) 0.4708(31) 0.0011(12)
C42B C 0.4980(49) 0.4352(15) -0.0128(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Dy1 Cl1 2.624 1_555 1_555
Cl2 Dy1 2.678 1_555 1_555
Si1 C1 1.865 1_555 1_555
Si2 C2 1.889 1_555 1_555
Si3 C3 1.866 1_555 1_555
Si4 C4 1.841 1_555 1_555
C1 Dy1 2.723 1_555 1_555
C2 Dy1 2.732 1_555 1_555
B1 Dy1 2.700 1_555 1_555
B2 Dy1 2.736 1_555 1_555
B3 Dy1 2.739 1_555 1_555
B4 C1 1.699 1_555 1_555
C3 Dy1 2.664 1_555 1_555
C4 Dy1 2.682 1_555 1_555
B5 Dy1 2.687 1_555 1_555
B6 Dy1 2.727 1_555 1_555
B7 Dy1 2.708 1_555 1_555
B8 C3 1.712 1_555 1_555
C5 Si1 1.887 1_555 1_555
C6 Si1 1.850 1_555 1_555
C7 Si1 1.851 1_555 1_555
C8 Si2 1.832 1_555 1_555
C9 Si2 1.850 1_555 1_555
C10 Si2 1.825 1_555 1_555
C11 Si3 1.852 1_555 1_555
C12 Si3 1.843 1_555 1_555
C13 Si3 1.828 1_555 1_555
C14 Si4 1.884 1_555 1_555
C15 Si4 1.845 1_555 1_555
C16 Si4 1.824 1_555 1_555
Li1 B1 2.388 1_555 1_555
N1 Li1 2.246 1_555 1_555
N2 Li1 2.169 1_555 1_555
C17 N1 1.472 1_555 1_555
C18 N2 1.466 1_555 1_555
C19 N1 1.416 1_555 1_555
C20 N1 1.417 1_555 1_555
C21 N2 1.445 1_555 1_555
C22 N2 1.427 1_555 1_555
Li2 Cl2 2.386 1_555 1_555
N3 Li2 2.115 1_555 1_555
N4 Li2 2.140 1_555 1_555
C23 N3 1.437 1_555 1_555
C24 N4 1.423 1_555 1_555
C25 N3 1.436 1_555 1_555
C26 N3 1.442 1_555 1_555
C27 N4 1.408 1_555 1_555
C28 N4 1.410 1_555 1_555
Li3 N5 2.128 1_555 1_555
N5 C29 1.430 1_555 1_555
N6 Li3 2.082 1_555 1_555
C29 C30 1.306 1_555 1_555
C30 N6 1.458 1_555 1_555
C31 N5 1.381 1_555 1_555
C32 N5 1.324 1_555 1_555
C33 N6 1.400 1_555 1_555
C34 N6 1.400 1_555 1_555
N7 Li3 2.118 1_555 1_555
N8 Li3 2.063 1_555 1_555
C35 N7 1.498 1_555 1_555
C36 N8 1.348 1_555 1_555
C37 N7 1.376 1_555 1_555
C38 N7 1.448 1_555 1_555
C39 N8 1.420 1_555 1_555
C40 N8 1.399 1_555 1_555
C41 C42 1.416 1_555 1_555
C42 C43B 1.417 1_555 1_555
C43 C41 1.343 1_555 1_555
H1 B1 1.083 1_555 1_555
H2 B2 1.228 1_555 1_555
H3 B3 1.259 1_555 1_555
H4 B4 1.224 1_555 1_555
H5 B5 1.230 1_555 1_555
H6 B6 1.231 1_555 1_555
H7 B7 1.189 1_555 1_555
H8 B8 1.231 1_555 1_555
H9 C5 0.960 1_555 1_555
H10 C5 0.959 1_555 1_555
H11 C5 0.960 1_555 1_555
H12 C6 0.960 1_555 1_555
H13 C6 0.960 1_555 1_555
H14 C6 0.960 1_555 1_555
H15 C7 0.961 1_555 1_555
H16 C7 0.959 1_555 1_555
H17 C7 0.959 1_555 1_555
H18 C8 0.960 1_555 1_555
H19 C8 0.960 1_555 1_555
H20 C8 0.960 1_555 1_555
H21 C9 0.960 1_555 1_555
H22 C9 0.960 1_555 1_555
H23 C9 0.960 1_555 1_555
H24 C10 0.960 1_555 1_555
H25 C10 0.962 1_555 1_555
H26 C10 0.959 1_555 1_555
H27 C11 0.961 1_555 1_555
H28 C11 0.959 1_555 1_555
H29 C11 0.960 1_555 1_555
H30 C12 0.960 1_555 1_555
H31 C12 0.961 1_555 1_555
H32 C12 0.959 1_555 1_555
H33 C13 0.959 1_555 1_555
H34 C13 0.960 1_555 1_555
H35 C13 0.960 1_555 1_555
H36 C14 0.960 1_555 1_555
H37 C14 0.958 1_555 1_555
H38 C14 0.962 1_555 1_555
H39 C15 0.960 1_555 1_555
H40 C15 0.961 1_555 1_555
H41 C15 0.960 1_555 1_555
H42 C16 0.963 1_555 1_555
H43 C16 0.967 1_555 1_555
H44 C16 0.958 1_555 1_555
H45 C17 0.959 1_555 1_555
H46 C17 0.960 1_555 1_555
H47 C18 0.959 1_555 1_555
H48 C18 0.961 1_555 1_555
H49 C19 0.960 1_555 1_555
H50 C19 0.960 1_555 1_555
H51 C19 0.960 1_555 1_555
H52 C20 0.960 1_555 1_555
H53 C20 0.958 1_555 1_555
H54 C20 0.962 1_555 1_555
H55 C21 0.958 1_555 1_555
H56 C21 0.960 1_555 1_555
H57 C21 0.960 1_555 1_555
H58 C22 0.959 1_555 1_555
H59 C22 0.959 1_555 1_555
H60 C22 0.961 1_555 1_555
H61 C23 0.961 1_555 1_555
H62 C23 0.959 1_555 1_555
H63 C24 0.960 1_555 1_555
H64 C24 0.960 1_555 1_555
H65 C25 0.960 1_555 1_555
H66 C25 0.960 1_555 1_555
H67 C25 0.960 1_555 1_555
H68 C26 0.960 1_555 1_555
H69 C26 0.961 1_555 1_555
H70 C26 0.960 1_555 1_555
H71 C27 0.961 1_555 1_555
H72 C27 0.958 1_555 1_555
H73 C27 0.961 1_555 1_555
H74 C28 0.961 1_555 1_555
H75 C28 0.961 1_555 1_555
H76 C28 0.959 1_555 1_555
H77 C29 0.960 1_555 1_555
H78 C29 0.961 1_555 1_555
H79 C30 0.960 1_555 1_555
H80 C30 0.960 1_555 1_555
H81 C31 0.960 1_555 1_555
H82 C31 0.959 1_555 1_555
H83 C31 0.960 1_555 1_555
H84 C32 0.959 1_555 1_555
H85 C32 0.960 1_555 1_555
H86 C32 0.960 1_555 1_555
H87 C33 0.961 1_555 1_555
H88 C33 0.959 1_555 1_555
H89 C33 0.959 1_555 1_555
H90 C34 0.961 1_555 1_555
H91 C34 0.960 1_555 1_555
H92 C34 0.958 1_555 1_555
H93 C35 0.960 1_555 1_555
H94 C35 0.960 1_555 1_555
H95 C36 0.962 1_555 1_555
H96 C36 0.959 1_555 1_555
H97 C37 0.961 1_555 1_555
H98 C37 0.958 1_555 1_555
H99 C37 0.962 1_555 1_555
H100 C38 0.960 1_555 1_555
H101 C38 0.960 1_555 1_555
H102 C38 0.959 1_555 1_555
H103 C39 0.960 1_555 1_555
H104 C39 0.960 1_555 1_555
H105 C39 0.959 1_555 1_555
H106 C40 0.960 1_555 1_555
H107 C40 0.960 1_555 1_555
H108 C40 0.960 1_555 1_555
C43B C41B 1.343 1_555 1_555
C41B C42B 1.416 1_555 1_555
C42B C43 1.417 1_555 1_555
C1 C2 1.482 1_555 1_555
C1 B3 1.551 1_555 1_555
C2 B4 1.675 1_555 1_555
C2 B1 1.544 1_555 1_555
B1 B2 1.594 1_555 1_555
B1 B4 1.770 1_555 1_555
B2 B4 1.761 1_555 1_555
B2 B3 1.640 1_555 1_555
B2 Li2 2.647 1_555 1_555
B3 B4 1.784 1_555 1_555
B3 Li2 2.390 1_555 1_555
C3 C4 1.487 1_555 1_555
C3 B7 1.552 1_555 1_555
C4 B8 1.711 1_555 1_555
C4 B5 1.561 1_555 1_555
B5 Li1 2.525 1_555 1_555
B5 B6 1.604 1_555 1_555
B5 B8 1.768 1_555 1_555
B6 B7 1.603 1_555 1_555
B6 B8 1.778 1_555 1_555
B6 Li1 2.346 1_555 1_555
B7 B8 1.773 1_555 1_555
Li1 H1 1.607 1_555 1_555
Li1 H6 2.092 1_555 1_555
Li1 H5 2.412 1_555 1_555
C17 C18 1.450 1_555 1_555
Li2 H2 2.650 1_555 1_555
Li2 H3 2.361 1_555 1_555
C23 C24 1.411 1_555 1_555
C35 C36 1.353 1_555 1_555
#END
