
#######################################################################
#
#                 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_AKEJEI
_audit_creation_date 2021-01-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AKEJEI
_database_code_depnum_ccdc_archive 'CCDC 2020254'
_chemical_formula_sum 'C44.58 H50.58 F6 Fe1 N8 P1'
_chemical_formula_moiety
;
C39 H45 Fe1 N8 1+,0.93(C6 H6),F6 P1 1-
;
_journal_coden_Cambridge 4
_journal_year 2021
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.Keilwerth"
"Liam Grunwald"
"Weiqing Mao"
"F.W.Heinemann"
"J.Sutter"
"E.Bill"
"K.Meyer"
_chemical_name_systematic
;
(nitrido)-(N,N,N-tris{[3-(2,4,6-trimethylphenyl)imidazol-2-ylidene-1-yl]methyl
}amine)-iron hexafluorophosphate benzene solvate
;
_cell_volume  17589.499
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.358
_exptl_crystal_description 'platelet'
_exptl_crystal_preparation 'Re-crystallisation from solvent'
_diffrn_ambient_temperature 100
_refine_special_details
;
C201,C202,C203,C204,C205,C206 and C211,C212,C213 disordered over two sites 
with occupancies 0.706:0.294; F31,F32,F33 and F31A,F32A,F33A disordered over 
two sites with occupancies 0.694:0.306.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0652
_refine_ls_wR_factor_gt 0.0652
_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 46.429(2)
_cell_length_b 16.3087(7)
_cell_length_c 23.2775(13)
_cell_angle_alpha 90
_cell_angle_beta 93.670(2)
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Fe 1.52
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
Fe1 Fe 0.44401(2) 0.25635(3) 0.52716(2)
N1 N 0.47157(6) 0.24843(18) 0.61892(12)
N2 N 0.43385(6) 0.15566(18) 0.62543(12)
N3 N 0.41471(6) 0.09193(18) 0.55246(13)
N4 N 0.50360(6) 0.20979(18) 0.55110(12)
N5 N 0.49916(6) 0.24601(19) 0.46308(12)
N6 N 0.45850(6) 0.38575(18) 0.60896(12)
N7 N 0.42215(6) 0.42728(18) 0.55658(12)
N8 N 0.42616(6) 0.26152(18) 0.46990(12)
C1 C 0.45049(8) 0.2174(2) 0.65781(15)
H1 H 0.46040 0.19301 0.69266
H2 H 0.43779 0.26221 0.66973
C2 C 0.42927(8) 0.1624(2) 0.56682(15)
C3 C 0.42257(8) 0.0845(2) 0.64615(17)
H3 H 0.42318 0.06744 0.68524
C4 C 0.41062(9) 0.0438(2) 0.60103(16)
H4 H 0.40115 -0.00781 0.60172
C5 C 0.49514(8) 0.1918(2) 0.60921(14)
H5 H 0.48860 0.13428 0.61203
H6 H 0.51153 0.20087 0.63786
C6 C 0.48379(8) 0.2384(2) 0.51075(15)
C7 C 0.53038(8) 0.1991(2) 0.52939(16)
H7 H 0.54742 0.17950 0.54965
C8 C 0.52749(8) 0.2215(2) 0.47480(16)
H8 H 0.54223 0.22097 0.44830
C9 C 0.48121(8) 0.3317(2) 0.63295(16)
H9 H 0.48394 0.33895 0.67517
H10 H 0.49970 0.34347 0.61566
C10 C 0.43988(7) 0.3617(2) 0.56487(14)
C11 C 0.45263(8) 0.4640(2) 0.62778(16)
H11 H 0.46276 0.49310 0.65813
C12 C 0.42998(8) 0.4906(2) 0.59502(16)
H12 H 0.42089 0.54263 0.59730
C13 C 0.40824(8) 0.0600(2) 0.49555(16)
C14 C 0.37963(9) 0.0583(2) 0.47364(16)
C15 C 0.37360(9) 0.0177(2) 0.42150(18)
H13 H 0.35413 0.01453 0.40640
C16 C 0.39485(10) -0.0183(2) 0.39093(17)
C17 C 0.42314(10) -0.0137(2) 0.41374(18)
H14 H 0.43799 -0.03716 0.39279
C18 C 0.43055(9) 0.0242(2) 0.46654(17)
C19 C 0.35609(9) 0.0977(3) 0.50531(18)
H15 H 0.35398 0.06864 0.54167
H16 H 0.33788 0.09492 0.48165
H17 H 0.36103 0.15515 0.51330
C20 C 0.38792(11) -0.0622(3) 0.33483(19)
H18 H 0.36934 -0.09034 0.33625
H19 H 0.40307 -0.10238 0.32849
H20 H 0.38684 -0.02233 0.30324
C21 C 0.46094(9) 0.0226(3) 0.49217(18)
H21 H 0.46805 0.07887 0.49720
H22 H 0.47317 -0.00720 0.46645
H23 H 0.46150 -0.00495 0.52965
C22 C 0.48892(8) 0.2843(2) 0.41005(15)
C23 C 0.48279(8) 0.2351(2) 0.36182(16)
C24 C 0.47443(8) 0.2754(2) 0.31071(16)
H24 H 0.47044 0.24365 0.27692
C25 C 0.47172(8) 0.3592(3) 0.30715(16)
C26 C 0.47765(8) 0.4055(2) 0.35629(16)
H25 H 0.47533 0.46336 0.35456
C27 C 0.48693(8) 0.3690(2) 0.40800(16)
C28 C 0.48505(10) 0.1440(2) 0.36640(17)
H26 H 0.47023 0.12343 0.39086
H27 H 0.50420 0.12910 0.38337
H28 H 0.48221 0.11965 0.32796
C29 C 0.46202(9) 0.4026(3) 0.25197(17)
H29 H 0.46898 0.37249 0.21915
H30 H 0.46990 0.45834 0.25251
H31 H 0.44089 0.40507 0.24844
C30 C 0.49467(9) 0.4208(2) 0.46027(16)
H32 H 0.48041 0.41217 0.48895
H33 H 0.49481 0.47873 0.44918
H34 H 0.51385 0.40511 0.47670
C31 C 0.39510(8) 0.4287(2) 0.52295(15)
C32 C 0.39223(8) 0.4777(2) 0.47390(16)
C33 C 0.36488(8) 0.4829(2) 0.44592(16)
H35 H 0.36228 0.51598 0.41239
C34 C 0.34131(8) 0.4414(2) 0.46533(17)
C35 C 0.34517(8) 0.3939(2) 0.51427(17)
H36 H 0.32914 0.36502 0.52768
C36 C 0.37173(8) 0.3871(2) 0.54431(16)
C37 C 0.41780(9) 0.5227(3) 0.45205(17)
H37 H 0.43171 0.48297 0.43868
H38 H 0.42702 0.55578 0.48322
H39 H 0.41124 0.55866 0.42009
C38 C 0.31192(9) 0.4477(3) 0.43450(19)
H40 H 0.31183 0.49250 0.40645
H41 H 0.29748 0.45857 0.46247
H42 H 0.30729 0.39600 0.41448
C39 C 0.37510(9) 0.3387(3) 0.59986(18)
H43 H 0.38630 0.28888 0.59367
H44 H 0.35601 0.32361 0.61212
H45 H 0.38519 0.37224 0.62973
Fe2 Fe 0.64907(2) 0.73957(3) 0.75381(2)
N9 N 0.62074(7) 0.73434(19) 0.66248(13)
N10 N 0.59967(7) 0.83632(19) 0.71558(13)
N11 N 0.60378(7) 0.84413(19) 0.80769(13)
N12 N 0.61668(7) 0.60420(19) 0.70270(14)
N13 N 0.64683(7) 0.55453(19) 0.76726(14)
N14 N 0.66793(7) 0.7648(2) 0.63955(14)
N15 N 0.69981(7) 0.8187(2) 0.69858(15)
N16 N 0.66654(7) 0.74138(19) 0.81029(15)
C40 C 0.60616(9) 0.8135(2) 0.65737(16)
H46 H 0.61882 0.85488 0.64081
H47 H 0.58818 0.80890 0.63230
C41 C 0.61630(8) 0.8094(2) 0.76191(16)
C42 C 0.57758(8) 0.8870(2) 0.73130(17)
H48 H 0.56359 0.91360 0.70620
C43 C 0.57985(8) 0.8912(2) 0.78906(17)
H49 H 0.56751 0.92065 0.81274
C44 C 0.60130(8) 0.6642(2) 0.66749(18)
H50 H 0.58353 0.68140 0.68555
H51 H 0.59581 0.64123 0.62898
C45 C 0.63822(8) 0.6263(2) 0.74176(16)
C46 C 0.61152(9) 0.5209(2) 0.70436(19)
H52 H 0.59738 0.49158 0.68129
C47 C 0.63011(9) 0.4893(2) 0.74442(19)
H53 H 0.63172 0.43330 0.75539
C48 C 0.64198(9) 0.7214(3) 0.61922(17)
H54 H 0.64605 0.66220 0.61500
H55 H 0.63460 0.74318 0.58139
C49 C 0.67401(8) 0.7791(2) 0.69663(17)
C50 C 0.69006(9) 0.7923(3) 0.6069(2)
H56 H 0.69084 0.78811 0.56630
C51 C 0.70999(10) 0.8258(3) 0.6436(2)
H57 H 0.72771 0.84987 0.63410
C52 C 0.61079(8) 0.8250(2) 0.86733(16)
C53 C 0.63288(9) 0.8664(2) 0.89745(17)
C54 C 0.63687(10) 0.8502(3) 0.95657(19)
H58 H 0.65154 0.87866 0.97878
C55 C 0.61989(11) 0.7934(3) 0.98354(19)
C56 C 0.59915(10) 0.7511(3) 0.95066(18)
H59 H 0.58803 0.71064 0.96851
C57 C 0.59400(9) 0.7659(2) 0.89206(18)
C58 C 0.65252(9) 0.9244(3) 0.86830(19)
H60 H 0.66657 0.89294 0.84763
H61 H 0.66273 0.95916 0.89729
H62 H 0.64105 0.95889 0.84100
C59 C 0.62328(14) 0.7797(4) 1.0479(2)
H63 H 0.64291 0.79455 1.06213
H64 H 0.61979 0.72176 1.05635
H65 H 0.60934 0.81374 1.06692
C60 C 0.57202(9) 0.7177(3) 0.85688(18)
H66 H 0.55774 0.75510 0.83838
H67 H 0.56236 0.67949 0.88182
H68 H 0.58153 0.68686 0.82732
C61 C 0.67170(9) 0.5430(2) 0.80613(17)
C62 C 0.66906(9) 0.5522(2) 0.86500(18)
C63 C 0.69299(10) 0.5373(3) 0.90138(18)
H69 H 0.69147 0.54335 0.94167
C64 C 0.71915(10) 0.5140(3) 0.88149(19)
C65 C 0.72113(10) 0.5070(3) 0.82242(19)
H70 H 0.73904 0.49209 0.80784
C66 C 0.69750(9) 0.5214(3) 0.78429(18)
C67 C 0.64109(10) 0.5807(3) 0.8887(2)
H71 H 0.64146 0.56854 0.92998
H72 H 0.62482 0.55210 0.86872
H73 H 0.63893 0.63994 0.88277
C68 C 0.74462(11) 0.4965(3) 0.9231(2)
H74 H 0.74553 0.53782 0.95375
H75 H 0.76242 0.49837 0.90267
H76 H 0.74246 0.44196 0.93997
C69 C 0.70055(11) 0.5161(3) 0.71999(19)
H77 H 0.68544 0.48026 0.70259
H78 H 0.71954 0.49350 0.71275
H79 H 0.69862 0.57094 0.70303
C70 C 0.71218(8) 0.8599(3) 0.7495(2)
C71 C 0.72906(10) 0.8153(3) 0.7894(2)
C72 C 0.73866(10) 0.8576(4) 0.8399(2)
H80 H 0.75025 0.82905 0.86843
C73 C 0.73206(10) 0.9374(4) 0.8494(2)
C74 C 0.71592(9) 0.9797(3) 0.8075(2)
H81 H 0.71179 1.03604 0.81336
C75 C 0.70552(9) 0.9415(3) 0.7568(2)
C76 C 0.73620(12) 0.7270(3) 0.7800(3)
H82 H 0.71938 0.69305 0.78711
H83 H 0.75246 0.71103 0.80659
H84 H 0.74143 0.71921 0.74028
C77 C 0.74091(12) 0.9788(4) 0.9062(3)
H85 H 0.74808 1.03408 0.89878
H86 H 0.75618 0.94672 0.92665
H87 H 0.72420 0.98235 0.92970
C78 C 0.68646(11) 0.9872(3) 0.7137(2)
H88 H 0.69583 0.99064 0.67727
H89 H 0.68304 1.04261 0.72810
H90 H 0.66801 0.95832 0.70760
P1 P 0.56553(2) 0.31854(6) 0.69676(4)
F1 F 0.57367(5) 0.36366(15) 0.75601(10)
F2 F 0.57773(5) 0.23488(14) 0.72364(12)
F3 F 0.55726(6) 0.2737(2) 0.63736(11)
F4 F 0.55292(6) 0.40215(17) 0.67020(12)
F5 F 0.59639(5) 0.34074(14) 0.67465(10)
F6 F 0.53431(5) 0.29675(15) 0.71837(9)
P2 P 0.50000 0.03405(9) 0.75000
F7 F 0.48562(6) 0.03341(15) 0.68610(11)
F8 F 0.46909(6) 0.03331(18) 0.77517(14)
F9 F 0.50000 0.13173(18) 0.75000
F10 F 0.50000 -0.0637(2) 0.75000
P3 P 0.75000 0.75000 0.50000
F11 F 0.72172(11) 0.7000(4) 0.4859(4)
F12 F 0.74878(13) 0.7227(6) 0.5648(2)
F13 F 0.72958(14) 0.8272(4) 0.5082(3)
F14? F 0.7210(5) 0.7980(16) 0.4964(10)
F15? F 0.7285(4) 0.6811(8) 0.5229(7)
F16? F 0.7562(2) 0.7836(11) 0.5613(5)
C79 C 0.69739(12) 0.2604(4) 0.8284(3)
H91 H 0.71518 0.28376 0.84263
C80 C 0.68555(12) 0.1965(4) 0.8561(2)
H92 H 0.69531 0.17402 0.88962
C81 C 0.65942(13) 0.1643(3) 0.8357(2)
H93 H 0.65096 0.12056 0.85564
C82 C 0.64570(12) 0.1953(3) 0.7868(2)
H94 H 0.62781 0.17257 0.77263
C83 C 0.65721(13) 0.2573(3) 0.7590(2)
H95 H 0.64748 0.27844 0.72500
C84 C 0.68306(15) 0.2907(4) 0.7790(3)
H96 H 0.69114 0.33483 0.75888
C85 C 0.69997(13) 0.7246(4) 0.0043(2)
H97 H 0.70144 0.71080 -0.03508
C86 C 0.68700(11) 0.6704(3) 0.0408(3)
H98 H 0.67959 0.61958 0.02639
C87 C 0.68485(11) 0.6905(3) 0.0984(2)
H99 H 0.67598 0.65351 0.12335
C88 C 0.69569(12) 0.7649(3) 0.1195(2)
H100 H 0.69423 0.77865 0.15883
C89 C 0.70867(12) 0.8191(3) 0.0830(3)
H101 H 0.71608 0.86987 0.09736
C90 C 0.71081(13) 0.7989(3) 0.0254(3)
H102 H 0.71969 0.83595 0.00041
C91? C 0.7221(5) 0.7529(16) -0.0197(13)
H103? H 0.70290 0.75818 -0.03570
C92? C 0.7421(6) 0.7183(17) -0.0524(12)
H104? H 0.73576 0.69274 -0.08768
C93? C 0.7715(6) 0.7191(19) -0.0360(15)
H105? H 0.78591 0.70209 -0.06068
F7A F 0.51438(6) 0.03341(15) 0.81390(11)
F8A F 0.53091(6) 0.03331(18) 0.72483(14)
F11F F 0.77828(11) 0.8000(4) 0.5141(4)
F12F F 0.75122(13) 0.7773(6) 0.4352(2)
F13F F 0.77042(14) 0.6728(4) 0.4918(3)
C85F C 0.80003(13) 0.7754(4) -0.0043(2)
H97F H 0.79856 0.78920 0.03508
C86F C 0.81300(11) 0.8296(3) -0.0408(3)
H98F H 0.82041 0.88042 -0.02639
C87F C 0.81515(11) 0.8095(3) -0.0984(2)
H99F H 0.82402 0.84649 -0.12335
C88F C 0.80431(12) 0.7351(3) -0.1195(2)
H100F H 0.80577 0.72135 -0.15883
C89F C 0.79133(12) 0.6809(3) -0.0830(3)
H101F H 0.78392 0.63013 -0.09736
C90F C 0.78919(13) 0.7011(3) -0.0254(3)
H102F H 0.78031 0.66405 -0.00041
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
Fe1 N1 2.422 1_555 1_555
N1 C1 1.465 1_555 1_555
N2 C1 1.451 1_555 1_555
N3 C2 1.364 1_555 1_555
N4 C5 1.462 1_555 1_555
N5 C6 1.363 1_555 1_555
N6 C9 1.458 1_555 1_555
N7 C10 1.356 1_555 1_555
N8 Fe1 1.526 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 Fe1 1.936 1_555 1_555
C3 N2 1.373 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 N3 1.399 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 N1 1.461 1_555 1_555
H5 C5 0.989 1_555 1_555
H6 C5 0.990 1_555 1_555
C6 Fe1 1.932 1_555 1_555
C7 N4 1.383 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 N5 1.385 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 N1 1.460 1_555 1_555
H9 C9 0.990 1_555 1_555
H10 C9 0.990 1_555 1_555
C10 Fe1 1.944 1_555 1_555
C11 N6 1.382 1_555 1_555
H11 C11 0.950 1_555 1_555
C12 N7 1.399 1_555 1_555
H12 C12 0.951 1_555 1_555
C13 N3 1.437 1_555 1_555
C14 C13 1.392 1_555 1_555
C15 C14 1.395 1_555 1_555
H13 C15 0.950 1_555 1_555
C16 C15 1.384 1_555 1_555
C17 C16 1.387 1_555 1_555
H14 C17 0.950 1_555 1_555
C18 C13 1.400 1_555 1_555
C19 C14 1.501 1_555 1_555
H15 C19 0.980 1_555 1_555
H16 C19 0.980 1_555 1_555
H17 C19 0.979 1_555 1_555
C20 C16 1.506 1_555 1_555
H18 C20 0.980 1_555 1_555
H19 C20 0.980 1_555 1_555
H20 C20 0.980 1_555 1_555
C21 C18 1.497 1_555 1_555
H21 C21 0.980 1_555 1_555
H22 C21 0.980 1_555 1_555
H23 C21 0.980 1_555 1_555
C22 N5 1.437 1_555 1_555
C23 C22 1.394 1_555 1_555
C24 C23 1.392 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 C24 1.374 1_555 1_555
C26 C25 1.383 1_555 1_555
H25 C26 0.950 1_555 1_555
C27 C22 1.385 1_555 1_555
C28 C23 1.493 1_555 1_555
H26 C28 0.980 1_555 1_555
H27 C28 0.980 1_555 1_555
H28 C28 0.980 1_555 1_555
C29 C25 1.510 1_555 1_555
H29 C29 0.980 1_555 1_555
H30 C29 0.980 1_555 1_555
H31 C29 0.980 1_555 1_555
C30 C27 1.506 1_555 1_555
H32 C30 0.980 1_555 1_555
H33 C30 0.980 1_555 1_555
H34 C30 0.980 1_555 1_555
C31 N7 1.437 1_555 1_555
C32 C31 1.393 1_555 1_555
C33 C32 1.392 1_555 1_555
H35 C33 0.950 1_555 1_555
C34 C33 1.387 1_555 1_555
C35 C34 1.380 1_555 1_555
H36 C35 0.950 1_555 1_555
C36 C31 1.398 1_555 1_555
C37 C32 1.511 1_555 1_555
H37 C37 0.979 1_555 1_555
H38 C37 0.980 1_555 1_555
H39 C37 0.980 1_555 1_555
C38 C34 1.504 1_555 1_555
H40 C38 0.980 1_555 1_555
H41 C38 0.980 1_555 1_555
H42 C38 0.981 1_555 1_555
C39 C36 1.514 1_555 1_555
H43 C39 0.980 1_555 1_555
H44 C39 0.980 1_555 1_555
H45 C39 0.980 1_555 1_555
Fe2 N9 2.429 1_555 1_555
N9 C40 1.459 1_555 1_555
N10 C40 1.455 1_555 1_555
N11 C41 1.369 1_555 1_555
N12 C44 1.437 1_555 1_555
N13 C45 1.361 1_555 1_555
N14 C48 1.450 1_555 1_555
N15 C49 1.359 1_555 1_555
N16 Fe2 1.500 1_555 1_555
C40 H46 0.989 1_555 1_555
H47 C40 0.990 1_555 1_555
C41 Fe2 1.919 1_555 1_555
C42 N10 1.385 1_555 1_555
H48 C42 0.950 1_555 1_555
C43 N11 1.396 1_555 1_555
H49 C43 0.950 1_555 1_555
C44 N9 1.466 1_555 1_555
H50 C44 0.990 1_555 1_555
H51 C44 0.990 1_555 1_555
C45 Fe2 1.930 1_555 1_555
C46 N12 1.380 1_555 1_555
H52 C46 0.950 1_555 1_555
C47 N13 1.401 1_555 1_555
H53 C47 0.950 1_555 1_555
C48 N9 1.469 1_555 1_555
H54 C48 0.990 1_555 1_555
H55 C48 0.990 1_555 1_555
C49 Fe2 1.930 1_555 1_555
C50 N14 1.391 1_555 1_555
H56 C50 0.950 1_555 1_555
C51 N15 1.397 1_555 1_555
H57 C51 0.950 1_555 1_555
C52 N11 1.440 1_555 1_555
C53 C52 1.381 1_555 1_555
C54 C53 1.402 1_555 1_555
H58 C54 0.949 1_555 1_555
C55 C54 1.392 1_555 1_555
C56 C55 1.376 1_555 1_555
H59 C56 0.950 1_555 1_555
C57 C52 1.388 1_555 1_555
C58 C53 1.505 1_555 1_555
H60 C58 0.980 1_555 1_555
H61 C58 0.980 1_555 1_555
H62 C58 0.980 1_555 1_555
C59 C55 1.513 1_555 1_555
H63 C59 0.980 1_555 1_555
H64 C59 0.981 1_555 1_555
H65 C59 0.980 1_555 1_555
C60 C57 1.491 1_555 1_555
H66 C60 0.980 1_555 1_555
H67 C60 0.980 1_555 1_555
H68 C60 0.980 1_555 1_555
C61 N13 1.433 1_555 1_555
C62 C61 1.392 1_555 1_555
C63 C62 1.375 1_555 1_555
H69 C63 0.950 1_555 1_555
C64 C63 1.381 1_555 1_555
C65 C64 1.389 1_555 1_555
H70 C65 0.950 1_555 1_555
C66 C61 1.377 1_555 1_555
C67 C62 1.516 1_555 1_555
H71 C67 0.980 1_555 1_555
H72 C67 0.980 1_555 1_555
H73 C67 0.980 1_555 1_555
C68 C64 1.507 1_555 1_555
H74 C68 0.980 1_555 1_555
H75 C68 0.980 1_555 1_555
H76 C68 0.980 1_555 1_555
C69 C66 1.515 1_555 1_555
H77 C69 0.981 1_555 1_555
H78 C69 0.980 1_555 1_555
H79 C69 0.979 1_555 1_555
C70 N15 1.449 1_555 1_555
C71 C70 1.383 1_555 1_555
C72 C71 1.410 1_555 1_555
H80 C72 0.950 1_555 1_555
C73 C72 1.358 1_555 1_555
C74 C73 1.377 1_555 1_555
H81 C74 0.950 1_555 1_555
C75 C70 1.379 1_555 1_555
C76 C71 1.497 1_555 1_555
H82 C76 0.980 1_555 1_555
H83 C76 0.980 1_555 1_555
H84 C76 0.979 1_555 1_555
C77 C73 1.518 1_555 1_555
H85 C77 0.980 1_555 1_555
H86 C77 0.980 1_555 1_555
H87 C77 0.979 1_555 1_555
C78 C75 1.494 1_555 1_555
H88 C78 0.979 1_555 1_555
H89 C78 0.980 1_555 1_555
H90 C78 0.980 1_555 1_555
P1 F1 1.587 1_555 1_555
F2 P1 1.590 1_555 1_555
F3 P1 1.589 1_555 1_555
F4 P1 1.593 1_555 1_555
F5 P1 1.595 1_555 1_555
F6 P1 1.604 1_555 1_555
P2 F7 1.591 1_555 1_555
F8 P2 1.584 1_555 1_555
F9 P2 1.593 1_555 1_555
F10 P2 1.594 1_555 1_555
P3 F11 1.563 1_555 1_555
F12 P3 1.577 1_555 1_555
F13 P3 1.595 1_555 1_555
C79 H91 0.950 1_555 1_555
C80 C79 1.360 1_555 1_555
H92 C80 0.950 1_555 1_555
C81 C80 1.378 1_555 1_555
H93 C81 0.950 1_555 1_555
C82 C81 1.365 1_555 1_555
H94 C82 0.949 1_555 1_555
C83 C82 1.331 1_555 1_555
H95 C83 0.951 1_555 1_555
C84 C79 1.382 1_555 1_555
H96 C84 0.949 1_555 1_555
C85 H97 0.950 1_555 1_555
C86 C85 1.390 1_555 1_555
H98 C86 0.950 1_555 1_555
C87 C86 1.390 1_555 1_555
H99 C87 0.949 1_555 1_555
C88 C87 1.391 1_555 1_555
H100 C88 0.949 1_555 1_555
C89 C88 1.390 1_555 1_555
H101 C89 0.949 1_555 1_555
C90 C85 1.390 1_555 1_555
H102 C90 0.951 1_555 1_555
F7A P2 1.591 1_555 1_555
F8A P2 1.584 1_555 1_555
F11F P3 1.563 1_555 1_555
F12F P3 1.577 1_555 1_555
F13F P3 1.595 1_555 1_555
C85F H97F 0.950 1_555 1_555
C86F C85F 1.390 1_555 1_555
H98F C86F 0.950 1_555 1_555
C87F C86F 1.390 1_555 1_555
H99F C87F 0.949 1_555 1_555
C88F C87F 1.391 1_555 1_555
H100F C88F 0.949 1_555 1_555
C89F C88F 1.390 1_555 1_555
H101F C89F 0.949 1_555 1_555
C90F C85F 1.390 1_555 1_555
H102F C90F 0.951 1_555 1_555
N2 C2 1.372 1_555 1_555
N4 C6 1.355 1_555 1_555
N6 C10 1.357 1_555 1_555
C3 C4 1.333 1_555 1_555
C7 C8 1.321 1_555 1_555
C11 C12 1.332 1_555 1_555
C17 C18 1.399 1_555 1_555
C26 C27 1.387 1_555 1_555
C35 C36 1.383 1_555 1_555
N10 C41 1.358 1_555 1_555
N12 C45 1.357 1_555 1_555
N14 C49 1.361 1_555 1_555
C42 C43 1.344 1_555 1_555
C46 C47 1.333 1_555 1_555
C50 C51 1.335 1_555 1_555
C56 C57 1.391 1_555 1_555
C65 C66 1.386 1_555 1_555
C74 C75 1.393 1_555 1_555
C83 C84 1.372 1_555 1_555
C89 C90 1.390 1_555 1_555
C89F C90F 1.390 1_555 1_555
#END

data_CSD_CIF_AKEJIM
_audit_creation_date 2021-01-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD AKEJIM
_database_code_depnum_ccdc_archive 'CCDC 2020255'
_chemical_formula_sum 'C39 H45 F12 Fe1 N8 P2'
_chemical_formula_moiety
;
C39 H45 Fe1 N8 2+,2(F6 P1 1-)
;
_journal_coden_Cambridge 4
_journal_year 2021
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"M.Keilwerth"
"Liam Grunwald"
"Weiqing Mao"
"F.W.Heinemann"
"J.Sutter"
"E.Bill"
"K.Meyer"
_chemical_name_systematic
;
(nitrido)-(N,N,N-tris{[3-(2,4,6-trimethylphenyl)imidazol-2-ylidene-1-yl]methyl
}amine)-iron bis(hexafluorophosphate)
;
_cell_volume   4304.455
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.499
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'Re-crystallisation from solvent'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0304
_refine_ls_wR_factor_gt 0.0304
_chemical_compound_source
;
n-pentane, dichloromethane
;
_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 17.0881(11)
_cell_length_b 16.5690(11)
_cell_length_c 15.2548(10)
_cell_angle_alpha 90
_cell_angle_beta 94.725(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Fe 1.52
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
Fe1 Fe 0.71857(2) 0.46797(2) 0.26709(2)
N1 N 0.59687(6) 0.41195(6) 0.22204(6)
N2 N 0.62883(6) 0.48748(6) 0.09986(6)
N3 N 0.74260(6) 0.53743(6) 0.08545(7)
N4 N 0.67639(6) 0.30081(6) 0.26186(6)
N5 N 0.77665(6) 0.30689(6) 0.35577(7)
N6 N 0.57409(6) 0.49113(6) 0.34521(7)
N7 N 0.65131(6) 0.58552(6) 0.39586(7)
N8 N 0.79571(6) 0.50867(6) 0.30015(7)
C1 C 0.56299(7) 0.45855(7) 0.14598(8)
H1 H 0.52819 0.42394 0.10686
H2 H 0.53194 0.50454 0.16579
C2 C 0.69787(7) 0.50556(7) 0.14568(7)
C3 C 0.63006(7) 0.50737(8) 0.01223(8)
H3 H 0.58878 0.50012 -0.03271
C4 C 0.70171(8) 0.53925(8) 0.00304(8)
H4 H 0.72049 0.55911 -0.04976
C5 C 0.61295(7) 0.32774(7) 0.19899(8)
H5 H 0.56562 0.29398 0.20331
H6 H 0.62899 0.32429 0.13820
C6 C 0.72730(6) 0.35373(7) 0.30362(7)
C7 C 0.69285(7) 0.22209(7) 0.28656(8)
H7 H 0.66546 0.17495 0.26612
C8 C 0.75595(7) 0.22595(7) 0.34576(8)
H8 H 0.78155 0.18154 0.37522
C9 C 0.54936(7) 0.41765(7) 0.29831(8)
H9 H 0.49278 0.42034 0.27849
H10 H 0.55846 0.37001 0.33697
C10 C 0.64727(7) 0.52114(7) 0.34155(7)
C11 C 0.53197(7) 0.53598(8) 0.40211(8)
H11 H 0.47946 0.52687 0.41582
C12 C 0.58062(7) 0.59518(8) 0.43408(8)
H12 H 0.56885 0.63578 0.47496
C13 C 0.82319(7) 0.56165(8) 0.10278(8)
C14 C 0.83863(8) 0.64227(8) 0.12560(8)
C15 C 0.91715(9) 0.66401(10) 0.14213(9)
H13 H 0.92982 0.71804 0.15861
C16 C 0.97715(9) 0.60902(11) 0.13517(9)
C17 C 0.95918(8) 0.52983(10) 0.11128(10)
H14 H 1.00058 0.49228 0.10615
C18 C 0.88132(8) 0.50427(9) 0.09462(9)
C19 C 0.77306(9) 0.70211(9) 0.13093(11)
H15 H 0.79489 0.75449 0.15014
H16 H 0.73708 0.68299 0.17324
H17 H 0.74448 0.70784 0.07289
C20 C 1.06177(10) 0.63591(13) 0.15135(12)
H18 H 1.07439 0.67350 0.10496
H19 H 1.09638 0.58877 0.15097
H20 H 1.06932 0.66287 0.20861
C21 C 0.86109(9) 0.41871(9) 0.06912(11)
H21 H 0.83142 0.39397 0.11443
H22 H 0.90949 0.38806 0.06359
H23 H 0.82917 0.41829 0.01273
C22 C 0.83529(7) 0.33551(7) 0.42205(8)
C23 C 0.90779(7) 0.36250(8) 0.39817(8)
C24 C 0.96204(7) 0.38927(8) 0.46567(9)
H24 H 1.01151 0.40899 0.45100
C25 C 0.94584(7) 0.38791(8) 0.55358(8)
C26 C 0.87282(7) 0.35978(8) 0.57429(8)
H25 H 0.86119 0.35867 0.63411
C27 C 0.81640(7) 0.33324(7) 0.50968(8)
C28 C 0.92877(8) 0.36370(9) 0.30410(9)
H26 H 0.90034 0.32057 0.27106
H27 H 0.98541 0.35533 0.30259
H28 H 0.91418 0.41598 0.27751
C29 C 1.00552(8) 0.41598(9) 0.62562(9)
H29 H 1.02712 0.36917 0.65862
H30 H 0.98017 0.45221 0.66544
H31 H 1.04802 0.44477 0.59956
C30 C 0.73736(8) 0.30507(9) 0.53399(9)
H32 H 0.69606 0.33668 0.50150
H33 H 0.73389 0.31234 0.59731
H34 H 0.73063 0.24784 0.51901
C31 C 0.71361(7) 0.64445(7) 0.40165(8)
C32 C 0.78133(7) 0.63098(7) 0.45737(8)
C33 C 0.84040(7) 0.68906(8) 0.45746(8)
H35 H 0.88700 0.68175 0.49506
C34 C 0.83336(8) 0.75726(8) 0.40439(9)
C35 C 0.76378(8) 0.76928(7) 0.35176(8)
H36 H 0.75787 0.81659 0.31666
C36 C 0.70268(7) 0.71350(7) 0.34947(8)
C37 C 0.79124(8) 0.55689(8) 0.51414(9)
H37 H 0.73998 0.54005 0.53219
H38 H 0.82648 0.56905 0.56642
H39 H 0.81370 0.51328 0.48079
C38 C 0.89988(9) 0.81735(9) 0.40270(11)
H40 H 0.89543 0.85766 0.44904
H41 H 0.89709 0.84425 0.34532
H42 H 0.95019 0.78906 0.41265
C39 C 0.62797(8) 0.72739(8) 0.29201(9)
H43 H 0.58529 0.73993 0.32894
H44 H 0.61474 0.67863 0.25756
H45 H 0.63526 0.77265 0.25212
P1 P 0.48885(2) 0.71198(2) 0.05341(2)
F1 F 0.52052(6) 0.62336(5) 0.07758(7)
F2 F 0.46625(5) 0.72423(5) 0.15225(5)
F3 F 0.45529(5) 0.80043(5) 0.02869(6)
F4 F 0.51096(5) 0.70024(5) -0.04625(5)
F5 F 0.57338(5) 0.74948(6) 0.07839(5)
F6 F 0.40337(5) 0.67473(5) 0.02639(6)
P2 P 0.68222(2) 0.99393(2) 0.24131(2)
F7 F 0.64697(5) 0.93098(5) 0.30805(6)
F8 F 0.75765(5) 0.93802(5) 0.23483(6)
F9 F 0.71619(6) 1.05739(5) 0.17537(6)
F10 F 0.60593(5) 1.04998(5) 0.24816(6)
F11 F 0.72605(5) 1.04130(5) 0.32319(6)
F12 F 0.63756(5) 0.94682(5) 0.16003(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
Fe1 N1 2.329 1_555 1_555
N1 C1 1.472 1_555 1_555
N2 C1 1.456 1_555 1_555
N3 C2 1.350 1_555 1_555
N4 C5 1.457 1_555 1_555
N5 C6 1.355 1_555 1_555
N6 C9 1.457 1_555 1_555
N7 C10 1.349 1_555 1_555
N8 Fe1 1.529 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 Fe1 1.958 1_555 1_555
C3 N2 1.379 1_555 1_555
H3 C3 0.950 1_555 1_555
C4 N3 1.387 1_555 1_555
H4 C4 0.950 1_555 1_555
C5 N1 1.470 1_555 1_555
H5 C5 0.990 1_555 1_555
H6 C5 0.990 1_555 1_555
C6 Fe1 1.975 1_555 1_555
C7 N4 1.380 1_555 1_555
H7 C7 0.950 1_555 1_555
C8 N5 1.392 1_555 1_555
H8 C8 0.950 1_555 1_555
C9 N1 1.476 1_555 1_555
H9 C9 0.990 1_555 1_555
H10 C9 0.990 1_555 1_555
C10 Fe1 1.944 1_555 1_555
C11 N6 1.388 1_555 1_555
H11 C11 0.950 1_555 1_555
C12 N7 1.393 1_555 1_555
H12 C12 0.950 1_555 1_555
C13 N3 1.438 1_555 1_555
C14 C13 1.400 1_555 1_555
C15 C14 1.392 1_555 1_555
H13 C15 0.950 1_555 1_555
C16 C15 1.382 1_555 1_555
C17 C16 1.389 1_555 1_555
H14 C17 0.950 1_555 1_555
C18 C13 1.388 1_555 1_555
C19 C14 1.503 1_555 1_555
H15 C19 0.980 1_555 1_555
H16 C19 0.980 1_555 1_555
H17 C19 0.980 1_555 1_555
C20 C16 1.514 1_555 1_555
H18 C20 0.980 1_555 1_555
H19 C20 0.980 1_555 1_555
H20 C20 0.980 1_555 1_555
C21 C18 1.503 1_555 1_555
H21 C21 0.980 1_555 1_555
H22 C21 0.980 1_555 1_555
H23 C21 0.980 1_555 1_555
C22 N5 1.444 1_555 1_555
C23 C22 1.394 1_555 1_555
C24 C23 1.400 1_555 1_555
H24 C24 0.950 1_555 1_555
C25 C24 1.392 1_555 1_555
C26 C25 1.392 1_555 1_555
H25 C26 0.950 1_555 1_555
C27 C22 1.401 1_555 1_555
C28 C23 1.508 1_555 1_555
H26 C28 0.980 1_555 1_555
H27 C28 0.980 1_555 1_555
H28 C28 0.980 1_555 1_555
C29 C25 1.510 1_555 1_555
H29 C29 0.980 1_555 1_555
H30 C29 0.980 1_555 1_555
H31 C29 0.980 1_555 1_555
C30 C27 1.504 1_555 1_555
H32 C30 0.980 1_555 1_555
H33 C30 0.980 1_555 1_555
H34 C30 0.980 1_555 1_555
C31 N7 1.442 1_555 1_555
C32 C31 1.396 1_555 1_555
C33 C32 1.395 1_555 1_555
H35 C33 0.950 1_555 1_555
C34 C33 1.390 1_555 1_555
C35 C34 1.393 1_555 1_555
H36 C35 0.950 1_555 1_555
C36 C31 1.397 1_555 1_555
C37 C32 1.504 1_555 1_555
H37 C37 0.980 1_555 1_555
H38 C37 0.980 1_555 1_555
H39 C37 0.980 1_555 1_555
C38 C34 1.513 1_555 1_555
H40 C38 0.980 1_555 1_555
H41 C38 0.980 1_555 1_555
H42 C38 0.980 1_555 1_555
C39 C36 1.506 1_555 1_555
H43 C39 0.980 1_555 1_555
H44 C39 0.980 1_555 1_555
H45 C39 0.980 1_555 1_555
P1 F1 1.597 1_555 1_555
F2 P1 1.600 1_555 1_555
F3 P1 1.607 1_555 1_555
F4 P1 1.608 1_555 1_555
F5 P1 1.590 1_555 1_555
F6 P1 1.608 1_555 1_555
P2 F7 1.609 1_555 1_555
F8 P2 1.597 1_555 1_555
F9 P2 1.597 1_555 1_555
F10 P2 1.611 1_555 1_555
F11 P2 1.607 1_555 1_555
F12 P2 1.604 1_555 1_555
N2 C2 1.354 1_555 1_555
N4 C6 1.357 1_555 1_555
N6 C10 1.351 1_555 1_555
C3 C4 1.351 1_555 1_555
C7 C8 1.350 1_555 1_555
C11 C12 1.351 1_555 1_555
C17 C18 1.399 1_555 1_555
C26 C27 1.392 1_555 1_555
C35 C36 1.393 1_555 1_555
#END

data_CSD_CIF_CAQCUS
_audit_creation_date 2000-01-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CAQCUS
_database_code_depnum_ccdc_archive 'CCDC 134250'
_database_code_depnum_ccdc_journal 186/1511
_chemical_formula_sum 'C37.5 H55.5 Mn1 N3 O2'
_chemical_formula_moiety
;
C36 H52 Mn1 N3 O2,0.25(C6 H14)
;
_journal_coden_Cambridge 186
_journal_year 1999
_journal_page_first 2411
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"Chi-Ming Ho"
"Tai-Chu Lau"
"Hoi-Lun Kwong"
"Wing-Tak Wong"
_chemical_name_systematic
;
(N,N'-bis(4,6-Di-t-butylsalicylidene)-1,2-cyclohexanediaminato)-nitrido-mangan
ese(v) hexane solvate
;
_cell_volume   1868.232
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.129
_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 0.0868
_refine_ls_wR_factor_gt 0.0868
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 10.127(1)
_cell_length_b 13.846(1)
_cell_length_c 14.428(1)
_cell_angle_alpha 68.40(2)
_cell_angle_beta 83.32(2)
_cell_angle_gamma 87.45(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.21
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
Mn1 Mn 0.09010 0.89810 0.69240
O1 O 0.069(1) 1.030(1) 0.576(1)
O2 O 0.186(1) 0.979(1) 0.747(1)
N1 N 0.073(1) 0.822(1) 0.602(1)
N2 N 0.197(1) 0.777(1) 0.762(1)
N3 N -0.047(2) 0.879(2) 0.758(1)
C1 C 0.130(2) 0.717(1) 0.636(1)
C2 C 0.074(2) 0.636(2) 0.609(2)
C3 C 0.134(2) 0.535(2) 0.644(2)
C4 C 0.224(2) 0.522(2) 0.700(2)
C5 C 0.231(2) 0.587(2) 0.776(2)
C6 C 0.151(2) 0.686(1) 0.740(1)
C7 C 0.024(2) 0.859(2) 0.526(2)
C8 C -0.017(2) 0.955(2) 0.481(2)
C9 C 0.014(2) 1.045(2) 0.503(2)
C10 C -0.038(2) 1.144(2) 0.457(2)
C11 C -0.090(2) 1.162(2) 0.364(2)
C12 C -0.144(2) 1.091(2) 0.336(2)
C13 C -0.101(2) 0.983(2) 0.394(2)
C14 C 0.290(2) 0.773(2) 0.810(2)
C15 C 0.317(2) 0.861(2) 0.836(2)
C16 C 0.433(2) 0.832(2) 0.913(2)
C17 C 0.456(3) 0.903(3) 0.948(2)
C18 C 0.391(3) 0.994(3) 0.922(2)
C19 C 0.281(2) 1.022(2) 0.854(2)
C20 C 0.253(2) 0.950(2) 0.804(2)
C21 C -0.202(2) 1.110(2) 0.240(1)
C22 C -0.316(4) 1.198(3) 0.225(3)
C23 C -0.294(2) 1.027(2) 0.245(2)
C24 C -0.117(3) 1.154(3) 0.152(3)
C25 C 0.015(2) 1.239(2) 0.480(2)
C26 C 0.155(2) 1.248(2) 0.466(1)
C27 C -0.049(3) 1.235(2) 0.562(2)
C28 C -0.063(2) 1.343(2) 0.418(2)
C29 C 0.584(3) 0.885(2) 1.020(2)
C30 C 0.693(2) 0.925(2) 0.968(2)
C31 C 0.586(3) 0.757(2) 1.075(2)
C32 C 0.513(2) 0.905(2) 1.113(2)
C33 C 0.206(2) 1.116(2) 0.853(2)
C34 C 0.211(2) 1.171(2) 0.926(2)
C35 C 0.055(2) 1.097(2) 0.862(2)
C36 C 0.221(3) 1.197(3) 0.736(3)
H1 H 0.21730 0.72610 0.60170
H2 H 0.06480 0.66960 0.77630
H3 H -0.01710 0.62790 0.63560
H4 H 0.08000 0.65940 0.53790
H5 H 0.06640 0.48640 0.67940
H6 H 0.17160 0.52130 0.58640
H7 H 0.22170 0.45080 0.74140
H8 H 0.30550 0.53690 0.65690
H9 H 0.19560 0.54460 0.84200
H10 H 0.32090 0.60320 0.77670
H11 H 0.01290 0.81260 0.49280
H12 H 0.34470 0.71300 0.82910
H13 H -0.08490 1.23140 0.31660
H14 H -0.12820 0.92810 0.37510
H15 H 0.47950 0.76770 0.93040
H16 H 0.41580 1.04410 0.94810
H17 H -0.27650 1.26310 0.21140
H18 H -0.36190 1.20120 0.16980
H19 H -0.37660 1.18030 0.28380
H20 H -0.35540 1.01110 0.30320
H21 H -0.34030 1.05030 0.18700
H22 H -0.24400 0.96640 0.24700
H23 H -0.04780 1.10670 0.14890
H24 H -0.16640 1.16910 0.09600
H25 H -0.08050 1.21640 0.15090
H26 H 0.76390 0.90220 1.00830
H27 H 0.70810 0.90470 0.91170
H28 H 0.68630 0.99890 0.94560
H29 H 0.49770 0.73140 1.09290
H30 H 0.63140 0.72760 1.02970
H31 H 0.63120 0.73800 1.13320
H32 H 0.50100 0.97720 1.09740
H33 H 0.42860 0.87140 1.13160
H34 H 0.56570 0.87730 1.16730
H35 H 0.30090 1.18800 0.92610
H36 H 0.15930 1.23220 0.90570
H37 H 0.17750 1.12590 0.99090
H38 H 0.00880 1.16140 0.84890
H39 H 0.03720 1.06750 0.81530
H40 H 0.02660 1.05120 0.92820
H41 H 0.31000 1.22200 0.71740
H42 H 0.20030 1.16250 0.69370
H43 H 0.16210 1.25420 0.72890
H44 H 0.19300 1.19030 0.51490
H45 H 0.18740 1.24860 0.40070
H46 H 0.18010 1.31040 0.47160
H47 H -0.03770 1.29850 0.57170
H48 H -0.14120 1.22500 0.56090
H49 H -0.01710 1.17910 0.61600
H50 H -0.03090 1.40050 0.42890
H51 H -0.04870 1.35450 0.34800
H52 H -0.15570 1.33470 0.43910
Mn2 Mn 0.5996(3) 0.7376(2) 0.5627(2)
O3 O 0.615(1) 0.615(1) 0.666(1)
O4 O 0.492(1) 0.653(1) 0.525(1)
N4 N 0.642(1) 0.816(1) 0.643(1)
N5 N 0.473(1) 0.853(1) 0.521(1)
N6 N 0.719(2) 0.763(1) 0.486(1)
C37 C 0.613(2) 0.930(1) 0.593(1)
C38 C 0.642(2) 1.000(2) 0.647(2)
C39 C 0.590(2) 1.113(2) 0.582(2)
C40 C 0.511(2) 1.136(2) 0.502(2)
C41 C 0.437(2) 1.043(2) 0.503(2)
C42 C 0.475(2) 0.935(1) 0.562(1)
C43 C 0.696(2) 0.782(2) 0.732(2)
C44 C 0.728(2) 0.670(2) 0.784(1)
C45 C 0.787(2) 0.653(2) 0.869(2)
C46 C 0.814(2) 0.558(2) 0.925(2)
C47 C 0.792(2) 0.470(2) 0.891(2)
C48 C 0.712(2) 0.486(2) 0.818(2)
C49 C 0.696(2) 0.596(2) 0.749(2)
C50 C 0.389(2) 0.861(2) 0.453(2)
C51 C 0.357(2) 0.791(2) 0.409(2)
C52 C 0.273(3) 0.812(2) 0.346(2)
C53 C 0.232(2) 0.740(2) 0.301(2)
C54 C 0.302(2) 0.650(2) 0.323(2)
C55 C 0.397(2) 0.618(2) 0.387(2)
C56 C 0.418(2) 0.689(2) 0.436(2)
C57 C 0.916(3) 0.524(3) 1.021(2)
C58 C 0.788(2) 0.504(2) 1.110(2)
C59 C 0.960(2) 0.628(2) 1.024(2)
C60 C 0.986(2) 0.441(2) 1.026(2)
C61 C 0.696(2) 0.399(2) 0.783(2)
C62 C 0.699(2) 0.290(2) 0.875(2)
C63 C 0.752(2) 0.425(2) 0.661(2)
C64 C 0.529(3) 0.392(3) 0.765(3)
C65 C 0.132(2) 0.763(2) 0.230(2)
C66 C 0.069(2) 0.856(2) 0.211(2)
C67 C 0.020(3) 0.661(2) 0.287(2)
C68 C 0.170(3) 0.752(3) 0.132(2)
C69 C 0.481(2) 0.519(2) 0.417(2)
C70 C 0.453(2) 0.442(2) 0.509(2)
C71 C 0.630(2) 0.559(2) 0.383(2)
C72 C 0.440(2) 0.463(2) 0.337(2)
H53 H 0.67060 0.95290 0.53230
H54 H 0.41650 0.91360 0.62190
H55 H 0.59600 0.97640 0.71310
H56 H 0.73450 1.00180 0.65140
H57 H 0.53970 1.13730 0.62950
H58 H 0.66730 1.15410 0.55470
H59 H 0.44740 1.18760 0.50570
H60 H 0.56680 1.16200 0.44080
H61 H 0.34710 1.05110 0.52740
H62 H 0.44130 1.04840 0.43560
H63 H 0.71260 0.83050 0.76130
H64 H 0.80850 0.70990 0.88650
H65 H 0.83310 0.40450 0.92120
H66 H 0.34410 0.92580 0.42970
H67 H 0.23410 0.87920 0.32620
H68 H 0.28370 0.60520 0.29000
H69 H 0.72820 0.56110 1.09120
H70 H 0.74320 0.44200 1.11890
H71 H 0.82030 0.49800 1.17140
H72 H 0.98450 0.61670 1.08840
H73 H 1.03430 0.65420 0.97500
H74 H 0.88900 0.67620 1.00950
H75 H 0.92780 0.38310 1.04360
H76 H 1.03500 0.45100 0.96300
H77 H 1.04520 0.42740 1.07580
H78 H 0.64180 0.29350 0.93090
H79 H 0.67020 0.23640 0.85620
H80 H 0.78730 0.27590 0.89310
H81 H 0.84590 0.43010 0.65190
H82 H 0.72560 0.37080 0.64120
H83 H 0.71470 0.48890 0.62050
H84 H 0.50590 0.45370 0.71240
H85 H 0.51710 0.33380 0.74660
H86 H 0.47400 0.38500 0.82470
H87 H 0.13080 0.91050 0.18010
H88 H 0.00250 0.86120 0.16790
H89 H 0.02800 0.85950 0.27240
H90 H -0.02230 0.66480 0.34760
H91 H -0.04590 0.66600 0.24280
H92 H 0.06540 0.59670 0.30000
H93 H 0.21220 0.68640 0.14210
H94 H 0.09300 0.75590 0.09880
H95 H 0.23010 0.80570 0.09090
H96 H 0.46530 0.46740 0.56050
H97 H 0.36320 0.42000 0.51700
H98 H 0.51060 0.38440 0.51470
H99 H 0.68850 0.50060 0.39660
H100 H 0.64020 0.59920 0.31370
H101 H 0.65080 0.59980 0.41990
H102 H 0.34770 0.44860 0.34880
H103 H 0.46130 0.50950 0.26990
H104 H 0.48900 0.40060 0.34790
C73 C 0.33270 0.15620 0.17430
C74 C 0.28250 0.21810 0.20020
C75 C 0.35970 0.29980 0.13130
C76 C 0.37510 0.38920 0.10580
C77 C 0.41360 0.49740 0.03920
C78 C 0.46840 0.50730 -0.00570
H105 H 0.19060 0.22590 0.19120
H106 H 0.29340 0.20710 0.26790
H107 H 0.44660 0.27510 0.14650
H108 H 0.34360 0.29410 0.07000
H109 H 0.28550 0.40500 0.12270
H110 H 0.42660 0.38580 0.15790
H111 H 0.33530 0.53080 0.01210
H112 H 0.44250 0.52990 0.08090
H113 H 0.29590 0.09020 0.21500
H114 H 0.31890 0.17090 0.10640
H115 H 0.42530 0.15560 0.17980
H116 H 0.54890 0.47500 0.01830
H117 H 0.44120 0.47910 -0.05130
H118 H 0.48210 0.57990 -0.03880
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
Mn1 O1 1.998 1_555 1_555
O1 C9 1.195 1_555 1_555
O2 Mn1 1.935 1_555 1_555
N1 Mn1 1.980 1_555 1_555
N2 Mn1 1.961 1_555 1_555
N3 Mn1 1.561 1_555 1_555
C1 N1 1.468 1_555 1_555
C2 C1 1.470 1_555 1_555
C3 C2 1.434 1_555 1_555
C4 C3 1.251 1_555 1_555
C5 C4 1.664 1_555 1_555
C6 N2 1.512 1_555 1_555
C7 N1 1.184 1_555 1_555
C8 C7 1.319 1_555 1_555
C9 C8 1.450 1_555 1_555
C10 C9 1.394 1_555 1_555
C11 C10 1.431 1_555 1_555
C12 C11 1.349 1_555 1_555
C13 C8 1.520 1_555 1_555
C14 N2 1.220 1_555 1_555
C15 C14 1.446 1_555 1_555
C16 C15 1.646 1_555 1_555
C17 C16 1.300 1_555 1_555
C18 C17 1.341 1_555 1_555
C19 C18 1.513 1_555 1_555
C20 O2 1.077 1_555 1_555
C21 C12 1.497 1_555 1_555
C22 C21 1.613 1_555 1_555
C23 C21 1.487 1_555 1_555
C24 C21 1.395 1_555 1_555
C25 C10 1.598 1_555 1_555
C26 C25 1.413 1_555 1_555
C27 C25 1.265 1_555 1_555
C28 C25 1.616 1_555 1_555
C29 C17 1.707 1_555 1_555
C30 C29 1.282 1_555 1_555
C31 C29 1.654 1_555 1_555
C32 C29 1.557 1_555 1_555
C33 C19 1.474 1_555 1_555
C34 C33 1.516 1_555 1_555
C35 C33 1.546 1_555 1_555
C36 C33 1.641 1_555 1_555
H1 C1 0.951 1_555 1_555
H2 C6 0.955 1_555 1_555
H3 C2 0.952 1_555 1_555
H4 C2 0.951 1_555 1_555
H5 C3 0.943 1_555 1_555
H6 C3 0.953 1_555 1_555
H7 C4 0.946 1_555 1_555
H8 C4 0.955 1_555 1_555
H9 C5 0.953 1_555 1_555
H10 C5 0.949 1_555 1_555
H11 C7 0.949 1_555 1_555
H12 C14 0.948 1_555 1_555
H13 C11 0.952 1_555 1_555
H14 C13 0.957 1_555 1_555
H15 C16 0.950 1_555 1_555
H16 C18 0.957 1_555 1_555
H17 C22 0.946 1_555 1_555
H18 C22 0.954 1_555 1_555
H19 C22 0.946 1_555 1_555
H20 C23 0.946 1_555 1_555
H21 C23 0.950 1_555 1_555
H22 C23 0.953 1_555 1_555
H23 C24 0.946 1_555 1_555
H24 C24 0.952 1_555 1_555
H25 C24 0.949 1_555 1_555
H26 C30 0.946 1_555 1_555
H27 C30 0.947 1_555 1_555
H28 C30 0.955 1_555 1_555
H29 C31 0.948 1_555 1_555
H30 C31 0.956 1_555 1_555
H31 C31 0.949 1_555 1_555
H32 C32 0.946 1_555 1_555
H33 C32 0.953 1_555 1_555
H34 C32 0.951 1_555 1_555
H35 C34 0.951 1_555 1_555
H36 C34 0.944 1_555 1_555
H37 C34 0.947 1_555 1_555
H38 C35 0.953 1_555 1_555
H39 C35 0.944 1_555 1_555
H40 C35 0.951 1_555 1_555
H41 C36 0.953 1_555 1_555
H42 C36 0.948 1_555 1_555
H43 C36 0.952 1_555 1_555
H44 C26 0.951 1_555 1_555
H45 C26 0.958 1_555 1_555
H46 C26 0.945 1_555 1_555
H47 C27 0.953 1_555 1_555
H48 C27 0.953 1_555 1_555
H49 C27 0.950 1_555 1_555
H50 C28 0.944 1_555 1_555
H51 C28 0.957 1_555 1_555
H52 C28 0.951 1_555 1_555
Mn2 O3 1.815 1_555 1_555
O3 C49 1.467 1_555 1_555
O4 Mn2 1.891 1_555 1_555
N4 Mn2 1.946 1_555 1_555
N5 Mn2 1.962 1_555 1_555
N6 Mn2 1.500 1_555 1_555
C37 N4 1.506 1_555 1_555
C38 C37 1.506 1_555 1_555
C39 C38 1.602 1_555 1_555
C40 C39 1.413 1_555 1_555
C41 C40 1.513 1_555 1_555
C42 N5 1.462 1_555 1_555
C43 N4 1.366 1_555 1_555
C44 C43 1.493 1_555 1_555
C45 C44 1.364 1_555 1_555
C46 C45 1.302 1_555 1_555
C47 C46 1.505 1_555 1_555
C48 C47 1.351 1_555 1_555
C49 C44 1.363 1_555 1_555
C50 N5 1.343 1_555 1_555
C51 C50 1.406 1_555 1_555
C52 C51 1.264 1_555 1_555
C53 C52 1.471 1_555 1_555
C54 C53 1.356 1_555 1_555
C55 C54 1.357 1_555 1_555
C56 O4 1.476 1_555 1_555
C57 C46 1.737 1_555 1_555
C58 C57 1.670 1_555 1_555
C59 C57 1.543 1_555 1_555
C60 C57 1.306 1_555 1_555
C61 C48 1.489 1_555 1_555
C62 C61 1.603 1_555 1_555
C63 C61 1.694 1_555 1_555
C64 C61 1.753 1_555 1_555
C65 C53 1.466 1_555 1_555
C66 C65 1.359 1_555 1_555
C67 C65 1.740 1_555 1_555
C68 C65 1.482 1_555 1_555
C69 C55 1.528 1_555 1_555
C70 C69 1.370 1_555 1_555
C71 C69 1.589 1_555 1_555
C72 C69 1.704 1_555 1_555
H53 C37 0.949 1_555 1_555
H54 C42 0.945 1_555 1_555
H55 C38 0.956 1_555 1_555
H56 C38 0.948 1_555 1_555
H57 C39 0.957 1_555 1_555
H58 C39 0.946 1_555 1_555
H59 C40 0.953 1_555 1_555
H60 C40 0.947 1_555 1_555
H61 C41 0.954 1_555 1_555
H62 C41 0.943 1_555 1_555
H63 C43 0.945 1_555 1_555
H64 C45 0.952 1_555 1_555
H65 C47 0.950 1_555 1_555
H66 C50 0.950 1_555 1_555
H67 C52 0.949 1_555 1_555
H68 C54 0.946 1_555 1_555
H69 C58 0.950 1_555 1_555
H70 C58 0.948 1_555 1_555
H71 C58 0.954 1_555 1_555
H72 C59 0.945 1_555 1_555
H73 C59 0.954 1_555 1_555
H74 C59 0.946 1_555 1_555
H75 C60 0.955 1_555 1_555
H76 C60 0.949 1_555 1_555
H77 C60 0.950 1_555 1_555
H78 C62 0.952 1_555 1_555
H79 C62 0.946 1_555 1_555
H80 C62 0.952 1_555 1_555
H81 C63 0.947 1_555 1_555
H82 C63 0.954 1_555 1_555
H83 C63 0.953 1_555 1_555
H84 C64 0.952 1_555 1_555
H85 C64 0.953 1_555 1_555
H86 C64 0.945 1_555 1_555
H87 C66 0.943 1_555 1_555
H88 C66 0.952 1_555 1_555
H89 C66 0.951 1_555 1_555
H90 C67 0.946 1_555 1_555
H91 C67 0.959 1_555 1_555
H92 C67 0.949 1_555 1_555
H93 C68 0.955 1_555 1_555
H94 C68 0.951 1_555 1_555
H95 C68 0.952 1_555 1_555
H96 C70 0.953 1_555 1_555
H97 C70 0.953 1_555 1_555
H98 C70 0.951 1_555 1_555
H99 C71 0.954 1_555 1_555
H100 C71 0.944 1_555 1_555
H101 C71 0.951 1_555 1_555
H102 C72 0.947 1_555 1_555
H103 C72 0.950 1_555 1_555
H104 C72 0.947 1_555 1_555
C73 C74 1.134 1_555 1_555
C74 C75 1.396 1_555 1_555
C75 C76 1.166 1_555 1_555
C76 C77 1.492 1_555 1_555
C77 C78 0.777 1_555 1_555
C78 H116 0.951 1_555 1_555
H105 C74 0.951 1_555 1_555
H106 C74 0.951 1_555 1_555
H107 C75 0.950 1_555 1_555
H108 C75 0.949 1_555 1_555
H109 C76 0.949 1_555 1_555
H110 C76 0.950 1_555 1_555
H111 C77 0.950 1_555 1_555
H112 C77 0.950 1_555 1_555
H113 C73 0.950 1_555 1_555
H114 C73 0.950 1_555 1_555
H115 C73 0.950 1_555 1_555
H117 C78 0.950 1_555 1_555
H118 C78 0.949 1_555 1_555
C1 C6 1.440 1_555 1_555
C5 C6 1.510 1_555 1_555
C12 C13 1.494 1_555 1_555
C15 C20 1.316 1_555 1_555
C19 C20 1.482 1_555 1_555
C37 C42 1.507 1_555 1_555
C41 C42 1.482 1_555 1_555
C48 C49 1.495 1_555 1_555
C51 C56 1.450 1_555 1_555
C55 C56 1.441 1_555 1_555
#END

data_CSD_CIF_CATLAL
_audit_creation_date 2005-12-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD CATLAL
_database_code_depnum_ccdc_archive 'CCDC 230193'
_chemical_formula_sum 'C59 H48 As2 Cr1 N5 S4'
_chemical_formula_moiety
;
2(C24 H20 As1 1+),C4 Cr1 N5 S4 2-,C7 H8
;
_journal_coden_Cambridge 222
_journal_year 2005
_journal_page_first 2737
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"J.Bendix"
"T.Birk"
"T.Weyhermuller"
_chemical_name_systematic
;
bis(tetraphenylarsonium) tetrakis(isothiocyanato)-nitrido-chromium(v) toluene 
solvate
;
_cell_volume   2716.238
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.415
_exptl_crystal_description 'parallelepiped'
_exptl_crystal_preparation 'dichloromethane/toluene'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0283
_refine_ls_wR_factor_gt 0.0283
_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 9.2984(3)
_cell_length_b 24.0657(7)
_cell_length_c 12.7872(4)
_cell_angle_alpha 90
_cell_angle_beta 108.33(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
As 1.21
Cr 1.25
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
Cr1 Cr -0.42722(3) -0.25000 0.66509(2)
N1 N -0.2600(2) -0.25000 0.73911(15)
N2 N -0.5361(2) -0.25000 0.77613(15)
C1 C -0.5815(2) -0.25000 0.85140(16)
S1 S -0.64420(6) -0.25000 0.95620(4)
N3 N -0.47715(14) -0.33015(5) 0.64358(10)
C2 C -0.50174(15) -0.37741(6) 0.63031(11)
S2 S -0.53313(4) -0.443753(15) 0.61318(3)
N4 N -0.4082(2) -0.25000 0.51611(15)
C3 C -0.4084(2) -0.25000 0.42505(17)
S3 S -0.41113(6) -0.25000 0.29809(4)
As1 As 0.044743(14) 0.037487(5) 0.771539(10)
C4 C 0.02895(14) -0.04148(5) 0.77161(11)
C5 C 0.14796(15) -0.07398(6) 0.76130(13)
H1 H 0.23260 -0.05710 0.74740
C6 C 0.14106(17) -0.13122(6) 0.77163(14)
H2 H 0.22060 -0.15390 0.76360
C7 C 0.01844(17) -0.15545(6) 0.79365(13)
H3 H 0.01510 -0.19460 0.80160
C8 C -0.09933(16) -0.12295(6) 0.80410(12)
H4 H -0.18310 -0.13990 0.81900
C9 C -0.09520(15) -0.06549(6) 0.79279(11)
H5 H -0.17590 -0.04300 0.79940
C10 C 0.21044(14) 0.05693(6) 0.89805(11)
C11 C 0.26538(19) 0.11081(7) 0.90749(13)
H6 H 0.22560 0.13680 0.84970
C12 C 0.3794(2) 0.12633(7) 1.00246(14)
H7 H 0.41750 0.16320 1.01000
C13 C 0.43762(16) 0.08829(7) 1.08603(12)
H8 H 0.51500 0.09930 1.15100
C14 C 0.38406(17) 0.03437(7) 1.07564(12)
H9 H 0.42550 0.00830 1.13300
C15 C 0.26940(16) 0.01829(6) 0.98110(11)
H10 H 0.23190 -0.01870 0.97350
C16 C -0.13397(15) 0.07086(5) 0.78516(11)
C17 C -0.13300(18) 0.09408(6) 0.88506(12)
H11 H -0.04370 0.09320 0.94700
C18 C -0.2644(2) 0.11859(7) 0.89292(14)
H12 H -0.26570 0.13440 0.96070
C19 C -0.3933(2) 0.12003(7) 0.80219(16)
H13 H -0.48280 0.13680 0.80820
C20 C -0.39359(18) 0.09733(7) 0.70284(15)
H14 H -0.48280 0.09880 0.64100
C21 C -0.26361(17) 0.07240(7) 0.69345(12)
H15 H -0.26310 0.05660 0.62550
C22 C 0.08243(14) 0.06802(5) 0.64491(10)
C23 C 0.0468(2) 0.12348(6) 0.62101(13)
H16 H -0.00980 0.14350 0.65890
C24 C 0.0950(2) 0.14943(7) 0.54091(14)
H17 H 0.07210 0.18750 0.52450
C25 C 0.17575(18) 0.12046(7) 0.48496(12)
H18 H 0.20930 0.13870 0.43090
C26 C 0.20785(17) 0.06487(8) 0.50751(12)
H19 H 0.26210 0.04480 0.46800
C27 C 0.16129(17) 0.03811(7) 0.58768(12)
H20 H 0.18310 -0.00010 0.60310
C28 C -0.0843(2) 0.25000 0.75527(17)
C29 C -0.1310(3) 0.25000 0.8483(2)
H21 H -0.23620 0.25000 0.83990
C30 C -0.0265(3) 0.25000 0.9533(2)
H22 H -0.06080 0.25000 1.01580
C31 C 0.1270(3) 0.25000 0.96746(18)
H23 H 0.19840 0.25000 1.03940
C32 C 0.1754(2) 0.25000 0.87597(18)
H24 H 0.28080 0.25000 0.88490
C33 C 0.0711(2) 0.25000 0.77097(17)
H25 H 0.10610 0.25000 0.70870
C34 C -0.1982(2) 0.25000 0.6417(2)
H26 H -0.14490 0.25000 0.58660
H27 H -0.26180 0.28320 0.63220
H28 H -0.26180 0.21680 0.63220
N3C N -0.47715(14) -0.16985(5) 0.64358(10)
C2C C -0.50174(15) -0.12259(6) 0.63031(11)
S2C S -0.53313(4) -0.056247(15) 0.61318(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
Cr1 N1 1.545 1_555 1_555
N2 Cr1 1.986 1_555 1_555
C1 N2 1.166 1_555 1_555
S1 C1 1.621 1_555 1_555
N3 Cr1 1.983 1_555 1_555
C2 N3 1.162 1_555 1_555
S2 C2 1.625 1_555 1_555
N4 Cr1 1.968 1_555 1_555
C3 N4 1.164 1_555 1_555
S3 C3 1.616 1_555 1_555
As1 C4 1.906 1_555 1_555
C4 C5 1.395 1_555 1_555
C5 H1 0.951 1_555 1_555
C6 C5 1.387 1_555 1_555
H2 C6 0.950 1_555 1_555
C7 C6 1.386 1_555 1_555
H3 C7 0.949 1_555 1_555
C8 C7 1.386 1_555 1_555
H4 C8 0.950 1_555 1_555
C9 C4 1.392 1_555 1_555
H5 C9 0.950 1_555 1_555
C10 As1 1.908 1_555 1_555
C11 C10 1.385 1_555 1_555
H6 C11 0.950 1_555 1_555
C12 C11 1.389 1_555 1_555
H7 C12 0.949 1_555 1_555
C13 C12 1.382 1_555 1_555
H8 C13 0.950 1_555 1_555
C14 C13 1.381 1_555 1_555
H9 C14 0.950 1_555 1_555
C15 C10 1.388 1_555 1_555
H10 C15 0.950 1_555 1_555
C16 As1 1.902 1_555 1_555
C17 C16 1.392 1_555 1_555
H11 C17 0.951 1_555 1_555
C18 C17 1.389 1_555 1_555
H12 C18 0.950 1_555 1_555
C19 C18 1.382 1_555 1_555
H13 C19 0.950 1_555 1_555
C20 C19 1.382 1_555 1_555
H14 C20 0.950 1_555 1_555
C21 C16 1.393 1_555 1_555
H15 C21 0.950 1_555 1_555
C22 As1 1.908 1_555 1_555
C23 C22 1.386 1_555 1_555
H16 C23 0.951 1_555 1_555
C24 C23 1.389 1_555 1_555
H17 C24 0.949 1_555 1_555
C25 C24 1.378 1_555 1_555
H18 C25 0.951 1_555 1_555
C26 C25 1.381 1_555 1_555
H19 C26 0.950 1_555 1_555
C27 C22 1.389 1_555 1_555
H20 C27 0.949 1_555 1_555
C28 C29 1.389 1_555 1_555
C29 H21 0.950 1_555 1_555
C30 C29 1.388 1_555 1_555
H22 C30 0.949 1_555 1_555
C31 C30 1.381 1_555 1_555
H23 C31 0.950 1_555 1_555
C32 C31 1.379 1_555 1_555
H24 C32 0.950 1_555 1_555
C33 C28 1.395 1_555 1_555
H25 C33 0.950 1_555 1_555
C34 C28 1.504 1_555 1_555
H26 C34 0.981 1_555 1_555
H27 C34 0.979 1_555 1_555
H28 C34 0.979 1_555 1_555
N3C Cr1 1.983 1_555 1_555
C2C N3C 1.162 1_555 1_555
S2C C2C 1.625 1_555 1_555
C8 C9 1.392 1_555 1_555
C14 C15 1.392 1_555 1_555
C20 C21 1.388 1_555 1_555
C26 C27 1.390 1_555 1_555
C32 C33 1.387 1_555 1_555
#END

data_CSD_CIF_DAHVUG
_audit_creation_date 2016-12-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DAHVUG
_database_code_depnum_ccdc_archive 'CCDC 1497762'
_chemical_formula_sum 'C32 H46 Mn1 N5 O2'
_chemical_formula_moiety
;
C32 H46 Mn1 N5 O2
;
_journal_coden_Cambridge 4
_journal_volume 138
_journal_year 2016
_journal_page_first 15299
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.M.Clarke"
"T.Storr"
_chemical_name_systematic
;
(2-t-butyl-6-[({2-[{[3-t-butyl-5-(dimethylamino)-2-oxidophenyl]methylidene}ami
no]cyclohexyl}imino)methyl]-4-(dimethylamino)phenolato)-(nitrido)-manganese(v)
;
_cell_volume   3114.385
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 1.253
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
_diffrn_special_details
;
twin

;
_refine_special_details
;
C14,C15,C16,C17,C18,C19 and C14A,C15A,C16A,C17A,C18A,C19A disordered over two 
sites with occupancies 0.501:0.499.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0778
_refine_ls_wR_factor_gt 0.0778
_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 9.313(4)
_cell_length_b 28.127(11)
_cell_length_c 12.193(5)
_cell_angle_alpha 90
_cell_angle_beta 102.813(15)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.61
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
Mn1 Mn 0.63596(6) 0.36696(2) 0.58490(5)
O1 O 0.8461(3) 0.36512(11) 0.6314(2)
N1 N 0.6434(4) 0.32725(15) 0.4542(3)
C1 C 0.9383(4) 0.33417(14) 0.6052(3)
N2 N 0.4587(4) 0.39033(13) 0.4810(3)
C2 C 1.0885(4) 0.33235(14) 0.6694(3)
O2 O 0.6591(3) 0.42678(10) 0.6607(2)
N3 N 0.5755(5) 0.33282(16) 0.6595(3)
C3 C 1.1840(4) 0.30022(16) 0.6365(4)
H1 H 1.28260 0.29930 0.67910
C4 C 1.1452(5) 0.26882(16) 0.5441(4)
N4 N 1.2496(4) 0.23787(17) 0.5143(4)
C5 C 1.0024(5) 0.27068(16) 0.4827(4)
H2 H 0.97230 0.25010 0.42000
N5 N 0.2387(4) 0.56849(14) 0.6709(4)
C6 C 0.8992(4) 0.30284(16) 0.5115(4)
C7 C 1.0456(6) 0.3585(2) 0.8579(4)
H3 H 0.94160 0.36370 0.82240
H4 H 1.07640 0.38130 0.91950
H5 H 1.05870 0.32610 0.88770
C8 C 1.1398(4) 0.36552(16) 0.7700(4)
C9 C 1.1285(6) 0.41697(17) 0.7292(5)
H6 H 1.19480 0.42190 0.67810
H7 H 1.15620 0.43840 0.79380
H8 H 1.02700 0.42370 0.68940
C10 C 1.3009(5) 0.3565(2) 0.8312(5)
H9 H 1.31260 0.32320 0.85530
H10 H 1.32660 0.37730 0.89720
H11 H 1.36610 0.36330 0.78010
C11 C 1.3744(6) 0.2246(2) 0.5996(6)
H12 H 1.43800 0.20350 0.56750
H13 H 1.34130 0.20810 0.66040
H14 H 1.42960 0.25320 0.62960
C12 C 0.7558(5) 0.30360(18) 0.4384(4)
H15 H 0.74210 0.28490 0.37200
C13 C 1.1924(7) 0.1995(3) 0.4402(7)
H16 H 1.12530 0.21220 0.37300
H17 H 1.13880 0.17740 0.47880
H18 H 1.27380 0.18270 0.41820
C14 C 0.3893(4) 0.42963(16) 0.4888(4)
H19 H 0.30860 0.43730 0.42880
C15 C 0.4242(4) 0.46251(14) 0.5803(3)
C16 C 0.3202(4) 0.49864(15) 0.5817(4)
H20 H 0.23600 0.50100 0.52160
C17 C 0.3389(5) 0.53056(15) 0.6689(4)
C18 C 0.4665(5) 0.52540(15) 0.7563(4)
H21 H 0.47880 0.54680 0.81800
C19 C 0.5742(5) 0.49142(14) 0.7580(3)
C20 C 0.5545(4) 0.45853(14) 0.6655(3)
C21 C 0.7105(5) 0.48746(17) 0.8561(4)
C22 C 0.7126(7) 0.4373(2) 0.9084(4)
H22 H 0.71390 0.41330 0.85050
H23 H 0.62460 0.43300 0.93890
H24 H 0.80080 0.43390 0.96910
C23 C 0.8504(5) 0.4961(2) 0.8126(5)
H25 H 0.85330 0.47390 0.75120
H26 H 0.93700 0.49110 0.87390
H27 H 0.85050 0.52880 0.78500
C24 C 0.7067(7) 0.5240(2) 0.9495(5)
H28 H 0.70430 0.55620 0.91850
H29 H 0.79490 0.52030 1.01010
H30 H 0.61870 0.51880 0.97950
C25 C 0.2166(7) 0.5836(3) 0.7790(5)
H31 H 0.14010 0.60810 0.76840
H32 H 0.30880 0.59650 0.82380
H33 H 0.18580 0.55630 0.81830
C26 C 0.1008(6) 0.5667(2) 0.5866(5)
H34 H 0.12180 0.56280 0.51190
H35 H 0.04610 0.59640 0.58890
H36 H 0.04170 0.53980 0.60240
C27 C 0.4872(11) 0.3172(4) 0.3835(9)
H37 H 0.43050 0.30180 0.43460
C28 C 0.467(3) 0.2888(11) 0.285(2)
H38 H 0.49470 0.25560 0.30710
H39 H 0.53450 0.30020 0.23840
C29 C 0.3110(17) 0.2885(6) 0.2121(14)
H40 H 0.31060 0.27190 0.14050
H41 H 0.24540 0.27090 0.25140
C30 C 0.254(2) 0.3382(6) 0.1877(14)
H42 H 0.15020 0.33700 0.14470
H43 H 0.31260 0.35480 0.14110
C31 C 0.262(4) 0.3659(13) 0.299(3)
H44 H 0.20250 0.34990 0.34560
H45 H 0.22510 0.39870 0.28280
C32 C 0.4288(12) 0.3666(4) 0.3612(9)
H46 H 0.48700 0.38370 0.31360
C33? C 0.5222(12) 0.3383(5) 0.3528(9)
H47? H 0.55100 0.36680 0.31350
C34? C 0.3952(10) 0.3513(4) 0.4049(11)
H48? H 0.36960 0.32390 0.44920
C35? C 0.3476(18) 0.3088(8) 0.1800(14)
H49? H 0.31450 0.28070 0.13210
H50? H 0.37210 0.33420 0.13100
C36? C 0.485(4) 0.2957(12) 0.266(2)
H51? H 0.56810 0.29050 0.22820
H52? H 0.46940 0.26610 0.30520
C37? C 0.264(4) 0.3654(15) 0.315(3)
H53? H 0.18090 0.37350 0.34980
H54? H 0.28850 0.39400 0.27540
C38? C 0.2183(18) 0.3261(8) 0.2311(16)
H55? H 0.13720 0.33740 0.16990
H56? H 0.18080 0.29900 0.26860
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
Mn1 O1 1.914 1_555 1_555
O1 C1 1.311 1_555 1_555
N1 Mn1 1.960 1_555 1_555
C1 C2 1.444 1_555 1_555
N2 Mn1 1.958 1_555 1_555
C2 C3 1.388 1_555 1_555
O2 Mn1 1.909 1_555 1_555
N3 Mn1 1.514 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.414 1_555 1_555
N4 C4 1.411 1_555 1_555
C5 C4 1.375 1_555 1_555
H2 C5 0.950 1_555 1_555
N5 C17 1.421 1_555 1_555
C6 C1 1.425 1_555 1_555
C7 H3 0.980 1_555 1_555
H4 C7 0.981 1_555 1_555
H5 C7 0.979 1_555 1_555
C8 C2 1.531 1_555 1_555
C9 C8 1.526 1_555 1_555
H6 C9 0.979 1_555 1_555
H7 C9 0.980 1_555 1_555
H8 C9 0.981 1_555 1_555
C10 C8 1.541 1_555 1_555
H9 C10 0.980 1_555 1_555
H10 C10 0.981 1_555 1_555
H11 C10 0.980 1_555 1_555
C11 N4 1.427 1_555 1_555
H12 C11 0.979 1_555 1_555
H13 C11 0.980 1_555 1_555
H14 C11 0.981 1_555 1_555
C12 N1 1.290 1_555 1_555
H15 C12 0.950 1_555 1_555
C13 N4 1.432 1_555 1_555
H16 C13 0.981 1_555 1_555
H17 C13 0.980 1_555 1_555
H18 C13 0.980 1_555 1_555
C14 N2 1.295 1_555 1_555
H19 C14 0.950 1_555 1_555
C15 C14 1.430 1_555 1_555
C16 C15 1.407 1_555 1_555
H20 C16 0.949 1_555 1_555
C17 C16 1.373 1_555 1_555
C18 C17 1.417 1_555 1_555
H21 C18 0.950 1_555 1_555
C19 C18 1.382 1_555 1_555
C20 O2 1.332 1_555 1_555
C21 C19 1.543 1_555 1_555
C22 C21 1.547 1_555 1_555
H22 C22 0.979 1_555 1_555
H23 C22 0.980 1_555 1_555
H24 C22 0.981 1_555 1_555
C23 C21 1.531 1_555 1_555
H25 C23 0.980 1_555 1_555
H26 C23 0.981 1_555 1_555
H27 C23 0.979 1_555 1_555
C24 C21 1.540 1_555 1_555
H28 C24 0.980 1_555 1_555
H29 C24 0.981 1_555 1_555
H30 C24 0.980 1_555 1_555
C25 N5 1.442 1_555 1_555
H31 C25 0.979 1_555 1_555
H32 C25 0.979 1_555 1_555
H33 C25 0.981 1_555 1_555
C26 N5 1.457 1_555 1_555
H34 C26 0.979 1_555 1_555
H35 C26 0.982 1_555 1_555
H36 C26 0.980 1_555 1_555
C27 N1 1.544 1_555 1_555
H37 C27 1.000 1_555 1_555
C28 C27 1.420 1_555 1_555
H38 C28 0.990 1_555 1_555
H39 C28 0.990 1_555 1_555
C29 C28 1.526 1_555 1_555
H40 C29 0.989 1_555 1_555
H41 C29 0.989 1_555 1_555
C30 C29 1.501 1_555 1_555
H42 C30 0.993 1_555 1_555
H43 C30 0.988 1_555 1_555
C31 C30 1.552 1_555 1_555
H44 C31 0.986 1_555 1_555
H45 C31 0.989 1_555 1_555
C32 N2 1.574 1_555 1_555
H46 C32 1.001 1_555 1_555
C5 C6 1.419 1_555 1_555
C6 C12 1.432 1_555 1_555
C7 C8 1.541 1_555 1_555
C15 C20 1.416 1_555 1_555
C19 C20 1.439 1_555 1_555
C27 C32 1.495 1_555 1_555
C31 C32 1.570 1_555 1_555
#END

data_CSD_CIF_DAHWAN
_audit_creation_date 2016-12-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD DAHWAN
_database_code_depnum_ccdc_archive 'CCDC 1497763'
_chemical_formula_sum 'C30 H34 F6 Mn1 N3 O2'
_chemical_formula_moiety
;
C30 H34 F6 Mn1 N3 O2
;
_journal_coden_Cambridge 4
_journal_volume 138
_journal_year 2016
_journal_page_first 15299
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"R.M.Clarke"
"T.Storr"
_chemical_name_systematic
;
(2,2'-{cyclohexane-1,2-diylbis[azanylylidenemethanylylidene]}bis[6-t-butyl-4-(
trifluoromethyl)phenolato])-nitrido-manganese(v)
;
_cell_volume   8983.776
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.414
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 150
_diffrn_special_details
;
twin

;
_refine_special_details
;
F1,F2,F3,F4,F5,F6 and F1A,F2A,F3A,F4A,F5A,F6A disordered over two sites with 
occupancies 0.589:0.411.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0514
_refine_ls_wR_factor_gt 0.0514
_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 13.6564(2)
_cell_length_b 26.8457(4)
_cell_length_c 24.5050(4)
_cell_angle_alpha 90
_cell_angle_beta 90.320(1)
_cell_angle_gamma 90
_cell_formula_units_Z 12
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
Mn 1.61
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
Mn1 Mn 0.61952(6) 0.84557(3) 0.65318(3)
O1 O 0.7168(2) 0.82872(14) 0.70675(15)
N1 N 0.5152(3) 0.83693(16) 0.70636(17)
C1 C 0.7083(4) 0.82537(19) 0.7593(2)
F1 F 0.7378(11) 0.7643(6) 0.9500(4)
F2 F 0.7386(13) 0.8405(6) 0.9618(4)
F3 F 0.6038(9) 0.8008(6) 0.9538(6)
F4 F 0.7712(6) 0.8392(6) 0.3490(3)
F5 F 0.6456(13) 0.8824(5) 0.3600(4)
F6 F 0.6320(8) 0.8033(4) 0.3522(3)
O2 O 0.7156(2) 0.82403(14) 0.60123(15)
N2 N 0.5140(3) 0.82885(16) 0.60176(18)
C2 C 0.7963(4) 0.8264(2) 0.7923(2)
N3 N 0.6217(3) 0.90223(18) 0.64819(18)
C3 C 0.7857(4) 0.8213(2) 0.8482(2)
H1 H 0.84270 0.82270 0.87050
C4 C 0.6954(4) 0.8140(2) 0.8732(2)
C5 C 0.6106(4) 0.8143(2) 0.8422(2)
H2 H 0.54870 0.81050 0.85920
C6 C 0.6160(4) 0.82019(19) 0.7856(2)
C7 C 0.8955(4) 0.8367(2) 0.7666(2)
C8 C 0.8923(5) 0.8876(2) 0.7373(3)
H3 H 0.95640 0.89470 0.72120
H4 H 0.87590 0.91380 0.76360
H5 H 0.84240 0.88680 0.70840
C9 C 0.9211(4) 0.7955(2) 0.7256(2)
H6 H 0.87010 0.79370 0.69730
H7 H 0.92520 0.76340 0.74460
H8 H 0.98420 0.80290 0.70860
C10 C 0.9784(4) 0.8388(3) 0.8093(3)
H9 H 1.04050 0.84620 0.79110
H10 H 0.98330 0.80660 0.82800
H11 H 0.96430 0.86500 0.83600
C11 C 0.6899(6) 0.8091(3) 0.9339(3)
C12 C 0.5236(4) 0.8252(2) 0.7570(2)
H12 H 0.46530 0.81940 0.77700
C13 C 0.4174(3) 0.8462(2) 0.6814(2)
H13 H 0.41290 0.88260 0.67280
C14 C 0.3273(4) 0.8322(2) 0.7154(2)
H14 H 0.32740 0.85110 0.75010
H15 H 0.32840 0.79620 0.72400
C15 C 0.2349(4) 0.8451(3) 0.6815(2)
H16 H 0.17590 0.83510 0.70210
H17 H 0.23190 0.88150 0.67570
C16 C 0.2350(4) 0.8191(2) 0.6270(2)
H18 H 0.17630 0.82950 0.60600
H19 H 0.23070 0.78270 0.63290
C17 C 0.3273(4) 0.8307(2) 0.5934(2)
H20 H 0.32680 0.81090 0.55940
H21 H 0.32840 0.86650 0.58350
C18 C 0.4179(3) 0.8178(2) 0.6276(2)
H22 H 0.41570 0.78140 0.63600
C19 C 0.5244(4) 0.8292(2) 0.5497(2)
H23 H 0.46670 0.82670 0.52800
C20 C 0.6156(4) 0.83308(19) 0.5216(2)
C21 C 0.6113(4) 0.8376(2) 0.4644(2)
H24 H 0.54970 0.84200 0.44690
C22 C 0.6941(4) 0.8357(2) 0.4339(2)
C23 C 0.7853(4) 0.8262(2) 0.4598(2)
H25 H 0.84230 0.82370 0.43800
C24 C 0.7940(4) 0.8204(2) 0.5154(2)
C25 C 0.7088(4) 0.82594(19) 0.5482(2)
C26 C 0.8925(4) 0.8069(2) 0.5424(3)
C27 C 0.9257(4) 0.8459(2) 0.5834(3)
H26 H 0.93710 0.87750 0.56450
H27 H 0.98640 0.83490 0.60110
H28 H 0.87480 0.85050 0.61100
C28 C 0.8803(5) 0.7560(2) 0.5709(3)
H29 H 0.85700 0.73130 0.54430
H30 H 0.83260 0.75900 0.60040
H31 H 0.94350 0.74520 0.58600
C29 C 0.9743(5) 0.8007(3) 0.5000(3)
H32 H 0.95540 0.77510 0.47350
H33 H 1.03510 0.79080 0.51840
H34 H 0.98440 0.83240 0.48100
C30 C 0.6899(5) 0.8423(3) 0.3737(3)
F7? F 0.6529(11) 0.8585(5) 0.9547(4)
F8? F 0.6235(16) 0.7813(8) 0.9504(10)
F9? F 0.7670(9) 0.8071(8) 0.9588(5)
F10? F 0.7418(17) 0.8846(9) 0.3580(6)
F11? F 0.6053(9) 0.8522(9) 0.3523(5)
F12? F 0.7319(19) 0.8110(9) 0.3442(7)
F13 F 0.9397(4) 0.5840(2) 0.42848(18)
F14 F 1.0263(3) 0.58842(19) 0.50130(18)
F15 F 0.9939(4) 0.65396(19) 0.4558(2)
F16 F 0.0924(5) 0.7338(3) 0.7807(3)
F17 F 0.1783(4) 0.7095(3) 0.8454(2)
F18 F 0.1000(5) 0.6603(3) 0.7970(4)
Mn2 Mn 0.60245(6) 0.68321(3) 0.66343(3)
O3 O 0.6162(3) 0.65390(14) 0.59322(15)
N4 N 0.7383(3) 0.66594(16) 0.68144(18)
O4 O 0.4660(3) 0.66835(14) 0.65177(16)
N5 N 0.5857(3) 0.67366(16) 0.74177(17)
N6 N 0.6084(3) 0.73928(17) 0.65853(18)
C31 C 0.6952(4) 0.6429(2) 0.5661(2)
C32 C 0.6891(4) 0.6346(2) 0.5084(2)
C33 C 0.7742(5) 0.6234(2) 0.4806(2)
H35 H 0.77080 0.61840 0.44230
C34 C 0.8721(4) 0.6258(2) 0.5618(3)
H36 H 0.93380 0.62220 0.57950
C35 C 0.8652(5) 0.6191(2) 0.5069(3)
C36 C 0.7893(4) 0.6378(2) 0.5924(2)
C37 C 0.5902(5) 0.6400(2) 0.4784(2)
C38 C 0.5989(6) 0.6259(3) 0.4180(3)
H37 H 0.53430 0.62810 0.40060
H38 H 0.62370 0.59180 0.41500
H39 H 0.64410 0.64890 0.40000
C39 C 0.5578(5) 0.6947(3) 0.4824(3)
H40 H 0.60900 0.71620 0.46740
H41 H 0.54680 0.70330 0.52070
H42 H 0.49700 0.69940 0.46160
C40 C 0.5138(5) 0.6051(3) 0.5035(3)
H43 H 0.45160 0.60860 0.48370
H44 H 0.50420 0.61390 0.54190
H45 H 0.53660 0.57060 0.50100
C41 C 0.9548(6) 0.6107(3) 0.4736(3)
C42 C 0.8034(4) 0.6479(2) 0.6492(2)
H46 H 0.86600 0.64070 0.66430
C43 C 0.7622(4) 0.6785(2) 0.7389(2)
H47 H 0.76270 0.71570 0.74200
C44 C 0.8685(4) 0.6760(3) 0.8218(2)
H48 H 0.87480 0.71270 0.82310
H49 H 0.92900 0.66150 0.83760
C45 C 0.8589(4) 0.6594(2) 0.7621(2)
H50 H 0.91410 0.67290 0.74070
H51 H 0.86100 0.62260 0.75990
C46 C 0.7805(4) 0.6600(2) 0.8565(2)
H52 H 0.78790 0.67380 0.89380
H53 H 0.77930 0.62320 0.85940
C47 C 0.6828(4) 0.6782(2) 0.8315(2)
H54 H 0.62710 0.66530 0.85300
H55 H 0.68020 0.71510 0.83200
C48 C 0.5050(4) 0.6799(2) 0.7673(2)
H56 H 0.50730 0.67990 0.80600
C49 C 0.6762(4) 0.6593(2) 0.7727(2)
H57 H 0.68000 0.62210 0.77360
C50 C 0.4109(4) 0.6870(2) 0.7413(2)
C51 C 0.3329(4) 0.6962(2) 0.7771(3)
H58 H 0.34540 0.70260 0.81460
C52 C 0.2382(4) 0.6958(2) 0.7573(3)
C53 C 0.2220(4) 0.6848(2) 0.7021(3)
H59 H 0.15630 0.68390 0.68910
C54 C 0.2946(4) 0.6755(2) 0.6660(3)
C55 C 0.3950(4) 0.6769(2) 0.6854(2)
C56 C 0.2719(5) 0.6588(2) 0.6066(3)
C57 C 0.3227(5) 0.6925(2) 0.5651(3)
H60 H 0.31360 0.67880 0.52840
H61 H 0.39270 0.69430 0.57370
H62 H 0.29420 0.72600 0.56680
C58 C 0.3055(5) 0.6052(2) 0.6000(3)
H63 H 0.29850 0.59520 0.56170
H64 H 0.26540 0.58340 0.62290
H65 H 0.37430 0.60240 0.61110
C59 C 0.1614(5) 0.6609(3) 0.5944(3)
H66 H 0.14970 0.65270 0.55600
H67 H 0.13700 0.69460 0.60190
H68 H 0.12720 0.63690 0.61760
C60 C 0.1551(5) 0.7029(4) 0.7950(4)
F19 F -0.0500(5) 0.4879(2) 0.1663(3)
Mn3 Mn 0.37781(7) 0.51050(3) 0.35913(4)
O5 O 0.3560(3) 0.49956(15) 0.28332(15)
O6 O 0.5112(3) 0.49544(15) 0.34221(16)
N7 N 0.2411(3) 0.49115(16) 0.37419(19)
N8 N 0.3963(3) 0.49040(16) 0.43528(18)
N9 N 0.3731(4) 0.5672(2) 0.3659(2)
F20 F 0.0215(4) 0.5406(3) 0.1141(2)
F21 F -0.0478(4) 0.5629(3) 0.1839(3)
F22 F 0.8082(3) 0.4419(2) 0.5306(2)
F23 F 0.8841(4) 0.4185(2) 0.4612(2)
F24 F 0.8899(4) 0.4931(2) 0.4851(3)
C61 C 0.2777(5) 0.5079(2) 0.1978(2)
C62 C 0.2743(4) 0.5058(2) 0.2567(2)
C63 C 0.1007(5) 0.5180(3) 0.1962(3)
C64 C 0.1911(5) 0.5146(2) 0.1694(2)
H69 H 0.19270 0.51710 0.13080
C65 C 0.0952(4) 0.5142(2) 0.2525(2)
H70 H 0.03370 0.51560 0.27030
C66 C 0.1822(4) 0.5080(2) 0.2828(2)
C67 C 0.3758(5) 0.5020(3) 0.1682(3)
C68 C 0.4172(5) 0.4499(3) 0.1806(3)
H71 H 0.36940 0.42460 0.16950
H72 H 0.43030 0.44690 0.21980
H73 H 0.47820 0.44500 0.16040
C69 C 0.4471(5) 0.5427(3) 0.1864(3)
H74 H 0.50840 0.53950 0.16610
H75 H 0.46060 0.53930 0.22560
H76 H 0.41820 0.57550 0.17930
C70 C 0.8306(4) 0.4544(3) 0.4803(3)
C71 C 0.8122(6) 0.5153(4) 0.2866(3)
H77 H 0.82240 0.52830 0.24970
H78 H 0.84270 0.48240 0.28980
H79 H 0.84180 0.53800 0.31330
C72 C 0.6561(5) 0.5626(2) 0.2897(3)
H80 H 0.66250 0.57260 0.25140
H81 H 0.69040 0.58660 0.31310
H82 H 0.58660 0.56160 0.29950
C73 C 0.6584(5) 0.4738(3) 0.2551(3)
H83 H 0.67180 0.48600 0.21820
H84 H 0.58750 0.47090 0.26020
H85 H 0.68890 0.44110 0.26010
C74 C 0.7010(5) 0.5108(3) 0.2976(3)
C75 C 0.5846(4) 0.4872(2) 0.3756(2)
C76 C 0.6825(4) 0.4916(2) 0.3561(2)
C77 C 0.7587(4) 0.4808(2) 0.3909(3)
H86 H 0.82390 0.48380 0.37810
C78 C 0.7432(4) 0.4653(2) 0.4448(3)
C79 C 0.6502(4) 0.4622(2) 0.4646(2)
H87 H 0.63990 0.45210 0.50120
C80 C 0.5696(4) 0.47371(19) 0.4311(2)
C81 C 0.4762(4) 0.4744(2) 0.4570(2)
H88 H 0.47290 0.46200 0.49320
C82 C 0.3046(4) 0.4954(2) 0.4660(2)
H89 H 0.29010 0.53180 0.46870
C83 C 0.3021(4) 0.4744(2) 0.5237(2)
H90 H 0.35250 0.49110 0.54650
H91 H 0.31680 0.43830 0.52290
C84 C 0.2009(4) 0.4829(3) 0.5483(2)
H92 H 0.19850 0.46760 0.58500
H93 H 0.18960 0.51920 0.55250
C85 C 0.1198(4) 0.4608(2) 0.5126(2)
H94 H 0.05530 0.46890 0.52870
H95 H 0.12650 0.42410 0.51180
C86 C 0.1237(4) 0.4812(2) 0.4540(2)
H96 H 0.07350 0.46440 0.43120
H97 H 0.10950 0.51730 0.45410
C87 C 0.2239(4) 0.4722(2) 0.4302(2)
H98 H 0.23500 0.43540 0.42960
C88 C 0.1707(4) 0.4964(2) 0.3397(2)
H99 H 0.10590 0.49220 0.35280
C89 C 0.0092(6) 0.5239(3) 0.1637(3)
C90 C 0.3637(6) 0.5064(4) 0.1064(3)
H100 H 0.42640 0.49950 0.08870
H101 H 0.34210 0.54010 0.09700
H102 H 0.31470 0.48220 0.09370
Mn4 Mn 0.59727(7) 0.51842(4) -0.14384(4)
O7 O 0.4675(3) 0.49639(15) -0.16213(16)
O8 O 0.6226(3) 0.51152(15) -0.21962(15)
N10 N 0.5873(3) 0.48593(17) -0.07172(18)
N11 N 0.7375(3) 0.51516(18) -0.12738(19)
N12 N 0.5802(4) 0.5742(2) -0.1316(2)
F25 F 0.0720(4) 0.4640(3) -0.0417(3)
F26 F 0.1370(5) 0.5116(3) 0.0136(3)
F27 F 0.1678(5) 0.4378(3) 0.0188(4)
F28 F 0.9568(4) 0.5179(2) -0.39233(17)
F29 F 1.0170(3) 0.56539(17) -0.3320(2)
F30 F 1.0373(3) 0.48766(18) -0.3244(2)
C91 C 0.9705(5) 0.5212(3) -0.3387(3)
C92 C 0.6161(6) 0.4962(3) -0.3954(3)
H103 H 0.55190 0.49270 -0.41310
H104 H 0.65620 0.46690 -0.40340
H105 H 0.64870 0.52610 -0.40930
C93 C 0.5334(5) 0.5448(3) -0.3236(3)
H106 H 0.56380 0.57560 -0.33670
H107 H 0.52060 0.54770 -0.28450
H108 H 0.47160 0.53930 -0.34320
C94 C 0.5584(5) 0.4521(3) -0.3133(3)
H109 H 0.49450 0.44680 -0.33080
H110 H 0.55010 0.45390 -0.27370
H111 H 0.60210 0.42440 -0.32230
C95 C 0.6027(5) 0.5008(2) -0.3338(2)
C96 C 0.7037(4) 0.5129(2) -0.2462(2)
C97 C 0.7022(4) 0.5095(2) -0.3048(2)
C98 C 0.7882(5) 0.5127(2) -0.3332(2)
H112 H 0.78610 0.51110 -0.37190
C99 C 0.8792(5) 0.5184(2) -0.3070(2)
C100 C 0.8840(4) 0.5197(2) -0.2505(2)
H113 H 0.94560 0.52270 -0.23260
C101 C 0.7978(4) 0.5168(2) -0.2197(2)
C102 C 0.8077(4) 0.5155(2) -0.1617(2)
H114 H 0.87240 0.51500 -0.14730
C103 C 0.7535(4) 0.5150(2) -0.0677(2)
H115 H 0.73260 0.54820 -0.05360
C104 C 0.8576(4) 0.5056(3) -0.0472(2)
H116 H 0.90230 0.53130 -0.06190
H117 H 0.88060 0.47260 -0.05980
C105 C 0.8577(5) 0.5076(3) 0.0155(2)
H118 H 0.92470 0.50100 0.02930
H119 H 0.83840 0.54140 0.02760
C106 C 0.7881(5) 0.4698(3) 0.0393(2)
H120 H 0.78810 0.47290 0.07960
H121 H 0.81050 0.43580 0.02990
C107 C 0.6831(4) 0.4776(3) 0.0173(2)
H122 H 0.63970 0.45120 0.03140
H123 H 0.65770 0.51020 0.02990
C108 C 0.6837(4) 0.4763(2) -0.0445(2)
H124 H 0.70690 0.44260 -0.05610
C109 C 0.5076(4) 0.4742(2) -0.0484(2)
H125 H 0.51170 0.46010 -0.01300
C110 C 0.1547(5) 0.4728(3) -0.0168(3)
C111 C 0.1656(6) 0.5281(3) -0.2141(4)
H126 H 0.15450 0.53870 -0.25190
H127 H 0.14350 0.55440 -0.18920
H128 H 0.12880 0.49750 -0.20700
C112 C 0.3294(6) 0.5668(3) -0.2163(3)
H129 H 0.40020 0.56100 -0.21390
H130 H 0.31040 0.59200 -0.18940
H131 H 0.31250 0.57860 -0.25300
C113 C 0.3079(6) 0.4774(3) -0.2453(3)
H132 H 0.29500 0.48850 -0.28280
H133 H 0.27120 0.44680 -0.23810
H134 H 0.37810 0.47100 -0.24070
C114 C 0.2755(5) 0.5185(3) -0.2048(3)
C115 C 0.4108(4) 0.4809(2) -0.0721(3)
C116 C 0.3318(4) 0.4731(2) -0.0363(3)
H135 H 0.34360 0.46310 0.00030
C117 C 0.2382(4) 0.4800(2) -0.0547(3)
C118 C 0.2221(4) 0.4947(2) -0.1092(3)
H136 H 0.15660 0.49990 -0.12100
C119 C 0.2954(4) 0.5017(2) -0.1459(3)
C120 C 0.3963(4) 0.4932(2) -0.1275(3)
Mn5 Mn 0.64252(6) 0.35298(3) -0.15553(4)
O9 O 0.7365(3) 0.33488(14) -0.10057(15)
O10 O 0.7413(3) 0.33093(14) -0.20562(15)
N13 N 0.5368(3) 0.34978(18) -0.10257(18)
N14 N 0.5387(3) 0.32845(17) -0.20506(18)
N15 N 0.6444(3) 0.40976(19) -0.16347(19)
F31 F 0.6433(5) 0.3752(2) 0.14448(18)
F32 F 0.7863(4) 0.3465(4) 0.15235(19)
F33 F 0.6609(4) 0.2990(2) 0.14815(19)
F34 F 0.6591(4) 0.35693(18) -0.45552(16)
F35 F 0.7923(4) 0.3166(3) -0.45903(18)
F36 F 0.6536(5) 0.27988(19) -0.44934(18)
C121 C 0.7053(6) 0.3399(4) 0.1273(3)
C122 C 0.9918(6) 0.3058(4) 0.0021(4)
H137 H 1.05360 0.29830 -0.01630
H138 H 0.97350 0.27770 0.02550
H139 H 0.99970 0.33580 0.02450
C123 C 0.9431(5) 0.3578(3) -0.0772(3)
H140 H 1.00600 0.34980 -0.09420
H141 H 0.95010 0.38810 -0.05520
H142 H 0.89360 0.36330 -0.10570
C124 C 0.9011(6) 0.2662(3) -0.0749(3)
H143 H 0.84800 0.27020 -0.10160
H144 H 0.88610 0.23810 -0.05070
H145 H 0.96260 0.25960 -0.09390
C125 C 0.9113(5) 0.3145(3) -0.0406(3)
C126 C 0.6357(4) 0.3417(2) -0.0213(2)
C127 C 0.6289(5) 0.3430(3) 0.0358(2)
H146 H 0.56730 0.34810 0.05280
C128 C 0.7122(5) 0.3369(3) 0.0671(3)
C129 C 0.8022(5) 0.3272(3) 0.0413(3)
H147 H 0.85840 0.32180 0.06360
C130 C 0.8130(4) 0.3251(2) -0.0143(3)
C131 C 0.7269(4) 0.3345(2) -0.0479(2)
C132 C 0.7088(5) 0.3181(3) -0.4335(3)
C133 C 0.9169(5) 0.3906(3) -0.2318(3)
H148 H 0.90440 0.41870 -0.25640
H149 H 0.98000 0.39540 -0.21330
H150 H 0.86470 0.38860 -0.20460
C134 C 0.9447(4) 0.2980(3) -0.2272(3)
H151 H 0.95090 0.26760 -0.24900
H152 H 0.89250 0.29370 -0.20030
H153 H 1.00670 0.30460 -0.20820
C135 C 1.0012(5) 0.3471(3) -0.3075(3)
H154 H 0.98950 0.37690 -0.32980
H155 H 1.00150 0.31760 -0.33110
H156 H 1.06470 0.35010 -0.28900
C136 C 0.9196(5) 0.3420(2) -0.2649(3)
C137 C 0.7331(4) 0.32948(19) -0.2587(2)
C138 C 0.8190(4) 0.3333(2) -0.2920(2)
C139 C 0.8082(4) 0.3300(2) -0.3471(2)
H157 H 0.86490 0.33300 -0.36920
C140 C 0.7176(5) 0.3224(2) -0.3729(2)
C141 C 0.6351(4) 0.3190(2) -0.3421(2)
H158 H 0.57360 0.31360 -0.35940
C142 C 0.6398(4) 0.3235(2) -0.2850(2)
C143 C 0.5506(4) 0.3193(2) -0.2560(2)
H159 H 0.49460 0.30880 -0.27610
C144 C 0.4430(4) 0.3193(2) -0.1779(2)
H160 H 0.44290 0.28450 -0.16350
C145 C 0.3516(4) 0.3261(2) -0.2144(2)
H161 H 0.35200 0.35990 -0.23070
H162 H 0.35260 0.30150 -0.24440
C146 C 0.2596(4) 0.3192(3) -0.1807(2)
H163 H 0.25590 0.28420 -0.16830
H164 H 0.20150 0.32590 -0.20390
C147 C 0.2574(4) 0.3536(3) -0.1311(3)
H165 H 0.19840 0.34620 -0.10920
H166 H 0.25320 0.38860 -0.14350
C148 C 0.3502(4) 0.3470(2) -0.0947(2)
H167 H 0.34940 0.37140 -0.06450
H168 H 0.35140 0.31310 -0.07880
C149 C 0.4398(4) 0.3550(2) -0.1296(2)
H169 H 0.43580 0.38960 -0.14460
C150 C 0.5448(4) 0.3465(2) -0.0511(2)
H170 H 0.48610 0.34730 -0.03050
Mn6 Mn 0.61346(7) 0.18507(4) -0.16493(4)
O11 O 0.6199(3) 0.15276(15) -0.09545(16)
O12 O 0.4755(3) 0.17215(16) -0.15958(18)
N16 N 0.7412(4) 0.15586(17) -0.1837(2)
N17 N 0.6020(4) 0.18992(17) -0.2444(2)
N18 N 0.6339(4) 0.23963(19) -0.1503(2)
F37 F 0.9808(4) 0.1735(2) 0.0578(3)
F38 F 0.9464(4) 0.0983(2) 0.0744(2)
F39 F 1.0374(4) 0.1157(2) 0.0072(2)
F40 F 0.1989(5) 0.2097(3) -0.3617(3)
F41 F 0.1029(5) 0.2259(3) -0.2980(3)
F42 F 0.1307(5) 0.1525(3) -0.3227(4)
C151 C 0.6996(5) 0.1477(2) -0.0662(3)
C152 C 0.6038(7) 0.1505(5) 0.0825(3)
H171 H 0.63660 0.11920 0.09220
H172 H 0.53860 0.15130 0.09900
H173 H 0.64260 0.17860 0.09600
C153 C 0.9576(6) 0.1300(3) 0.0330(3)
C154 C 0.8064(5) 0.1423(2) -0.1485(3)
H174 H 0.86760 0.13120 -0.16220
C155 C 0.7574(5) 0.1495(2) -0.2437(2)
H175 H 0.72670 0.11720 -0.25480
C156 C 0.8632(5) 0.1485(2) -0.2620(3)
H176 H 0.89720 0.11950 -0.24560
H177 H 0.89700 0.17920 -0.24990
C157 C 0.8660(5) 0.1447(3) -0.3247(3)
H178 H 0.93490 0.14620 -0.33700
H179 H 0.83850 0.11220 -0.33620
C158 C 0.8077(5) 0.1868(3) -0.3521(3)
H180 H 0.83910 0.21920 -0.34380
H181 H 0.80860 0.18210 -0.39220
C159 C 0.7024(5) 0.1875(2) -0.3324(3)
H182 H 0.66760 0.21620 -0.34880
H183 H 0.66880 0.15660 -0.34440
C160 C 0.6990(4) 0.1913(2) -0.2706(2)
H184 H 0.73080 0.22350 -0.26010
C161 C 0.5222(5) 0.1931(2) -0.2726(2)
H185 H 0.52840 0.19760 -0.31080
C162 C 0.4261(5) 0.1903(2) -0.2512(3)
C163 C 0.3484(5) 0.1969(2) -0.2891(3)
H186 H 0.36220 0.20510 -0.32600
C164 C 0.2539(5) 0.1916(3) -0.2727(3)
C165 C 0.2334(5) 0.1802(3) -0.2185(4)
H187 H 0.16690 0.17650 -0.20820
C166 C 0.3049(5) 0.1738(2) -0.1791(3)
C167 C 0.4059(5) 0.1789(2) -0.1955(3)
C168 C 0.2799(5) 0.1592(3) -0.1202(4)
C169 C 0.1688(6) 0.1571(3) -0.1110(4)
H188 H 0.13940 0.18890 -0.12180
H189 H 0.15570 0.15080 -0.07240
H190 H 0.14050 0.13020 -0.13310
C170 C 0.3214(6) 0.1067(3) -0.1086(4)
H191 H 0.29040 0.08250 -0.13330
H192 H 0.30790 0.09740 -0.07070
H193 H 0.39230 0.10670 -0.11460
C171 C 0.3222(6) 0.1971(3) -0.0793(3)
H194 H 0.39300 0.20000 -0.08450
H195 H 0.30900 0.18590 -0.04200
H196 H 0.29140 0.22970 -0.08530
C172 C 0.1709(7) 0.1966(4) -0.3127(5)
C173 C 0.5539(6) 0.2052(3) 0.0056(4)
H197 H 0.55430 0.20970 -0.03410
H198 H 0.59500 0.23080 0.02270
H199 H 0.48670 0.20820 0.01900
C174 C 0.5221(6) 0.1123(3) 0.0019(3)
H200 H 0.51220 0.11380 -0.03770
H201 H 0.45920 0.11700 0.02030
H202 H 0.54950 0.07980 0.01190
C175 C 0.5938(6) 0.1541(3) 0.0197(3)
C176 C 0.7940(5) 0.1426(2) -0.0905(3)
C177 C 0.8789(5) 0.1354(2) -0.0581(3)
H203 H 0.94120 0.13140 -0.07460
C178 C 0.8699(6) 0.1344(2) -0.0022(3)
C179 C 0.7786(6) 0.1399(2) 0.0217(3)
H204 H 0.77480 0.13960 0.06040
C180 C 0.6923(5) 0.1459(2) -0.0081(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
Mn1 O1 1.917 1_555 1_555
O1 C1 1.297 1_555 1_555
N1 Mn1 1.950 1_555 1_555
C1 C2 1.445 1_555 1_555
F1 C11 1.424 1_555 1_555
F2 C11 1.271 1_555 1_555
F3 C11 1.295 1_555 1_555
F4 C30 1.270 1_555 1_555
F5 C30 1.279 1_555 1_555
F6 C30 1.412 1_555 1_555
O2 Mn1 1.922 1_555 1_555
N2 Mn1 1.961 1_555 1_555
C2 C3 1.385 1_555 1_555
N3 Mn1 1.526 1_555 1_555
C3 H1 0.949 1_555 1_555
C4 C3 1.394 1_555 1_555
C5 C4 1.381 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.426 1_555 1_555
C7 C2 1.522 1_555 1_555
C8 C7 1.544 1_555 1_555
H3 C8 0.981 1_555 1_555
H4 C8 0.981 1_555 1_555
H5 C8 0.980 1_555 1_555
C9 C7 1.536 1_555 1_555
H6 C9 0.981 1_555 1_555
H7 C9 0.981 1_555 1_555
H8 C9 0.980 1_555 1_555
C10 C7 1.538 1_555 1_555
H9 C10 0.981 1_555 1_555
H10 C10 0.980 1_555 1_555
H11 C10 0.980 1_555 1_555
C11 C4 1.496 1_555 1_555
C12 N1 1.285 1_555 1_555
H12 C12 0.950 1_555 1_555
C13 N1 1.487 1_555 1_555
H13 C13 1.001 1_555 1_555
C14 C13 1.537 1_555 1_555
H14 C14 0.990 1_555 1_555
H15 C14 0.989 1_555 1_555
C15 C14 1.546 1_555 1_555
H16 C15 0.990 1_555 1_555
H17 C15 0.988 1_555 1_555
C16 C15 1.507 1_555 1_555
H18 C16 0.990 1_555 1_555
H19 C16 0.990 1_555 1_555
C17 C16 1.541 1_555 1_555
H20 C17 0.988 1_555 1_555
H21 C17 0.991 1_555 1_555
C18 N2 1.490 1_555 1_555
H22 C18 0.999 1_555 1_555
C19 N2 1.284 1_555 1_555
H23 C19 0.951 1_555 1_555
C20 C19 1.430 1_555 1_555
C21 C20 1.408 1_555 1_555
H24 C21 0.949 1_555 1_555
C22 C21 1.360 1_555 1_555
C23 C22 1.418 1_555 1_555
H25 C23 0.949 1_555 1_555
C24 C23 1.376 1_555 1_555
C25 O2 1.303 1_555 1_555
C26 C24 1.539 1_555 1_555
C27 C26 1.519 1_555 1_555
H26 C27 0.979 1_555 1_555
H27 C27 0.979 1_555 1_555
H28 C27 0.980 1_555 1_555
C28 C26 1.544 1_555 1_555
H29 C28 0.982 1_555 1_555
H30 C28 0.979 1_555 1_555
H31 C28 0.981 1_555 1_555
C29 C26 1.539 1_555 1_555
H32 C29 0.979 1_555 1_555
H33 C29 0.979 1_555 1_555
H34 C29 0.980 1_555 1_555
C30 C22 1.487 1_555 1_555
F13 C41 1.333 1_555 1_555
F14 C41 1.328 1_555 1_555
F15 C41 1.352 1_555 1_555
F16 C60 1.241 1_555 1_555
F17 C60 1.286 1_555 1_555
F18 C60 1.370 1_555 1_555
Mn2 O3 1.902 1_555 1_555
O3 C31 1.304 1_555 1_555
N4 Mn2 1.960 1_555 1_555
O4 Mn2 1.925 1_555 1_555
N5 Mn2 1.951 1_555 1_555
N6 Mn2 1.512 1_555 1_555
C31 C32 1.433 1_555 1_555
C32 C33 1.383 1_555 1_555
C33 H35 0.949 1_555 1_555
C34 H36 0.950 1_555 1_555
C35 C33 1.401 1_555 1_555
C36 C31 1.441 1_555 1_555
C37 C32 1.541 1_555 1_555
C38 C37 1.533 1_555 1_555
H37 C38 0.979 1_555 1_555
H38 C38 0.979 1_555 1_555
H39 C38 0.980 1_555 1_555
C39 C37 1.537 1_555 1_555
H40 C39 0.980 1_555 1_555
H41 C39 0.979 1_555 1_555
H42 C39 0.980 1_555 1_555
C40 C37 1.534 1_555 1_555
H43 C40 0.980 1_555 1_555
H44 C40 0.980 1_555 1_555
H45 C40 0.979 1_555 1_555
C41 C35 1.492 1_555 1_555
C42 N4 1.287 1_555 1_555
H46 C42 0.950 1_555 1_555
C43 N4 1.482 1_555 1_555
H47 C43 1.002 1_555 1_555
C44 H48 0.989 1_555 1_555
H49 C44 0.990 1_555 1_555
C45 C43 1.524 1_555 1_555
H50 C45 0.989 1_555 1_555
H51 C45 0.990 1_555 1_555
C46 C44 1.537 1_555 1_555
H52 C46 0.991 1_555 1_555
H53 C46 0.991 1_555 1_555
C47 C46 1.544 1_555 1_555
H54 C47 0.990 1_555 1_555
H55 C47 0.991 1_555 1_555
C48 N5 1.281 1_555 1_555
H56 C48 0.949 1_555 1_555
C49 N5 1.497 1_555 1_555
H57 C49 1.000 1_555 1_555
C50 C48 1.444 1_555 1_555
C51 C50 1.406 1_555 1_555
H58 C51 0.949 1_555 1_555
C52 C51 1.379 1_555 1_555
C53 C52 1.401 1_555 1_555
H59 C53 0.951 1_555 1_555
C54 C53 1.356 1_555 1_555
C55 O4 1.296 1_555 1_555
C56 C54 1.553 1_555 1_555
C57 C56 1.530 1_555 1_555
H60 C57 0.979 1_555 1_555
H61 C57 0.979 1_555 1_555
H62 C57 0.981 1_555 1_555
C58 C56 1.519 1_555 1_555
H63 C58 0.980 1_555 1_555
H64 C58 0.980 1_555 1_555
H65 C58 0.980 1_555 1_555
C59 C56 1.538 1_555 1_555
H66 C59 0.979 1_555 1_555
H67 C59 0.982 1_555 1_555
H68 C59 0.980 1_555 1_555
C60 C52 1.480 1_555 1_555
F19 C89 1.262 1_555 1_555
Mn3 O5 1.903 1_555 1_555
O5 C62 1.300 1_555 1_555
O6 Mn3 1.914 1_555 1_555
N7 Mn3 1.975 1_555 1_555
N8 Mn3 1.958 1_555 1_555
N9 Mn3 1.533 1_555 1_555
F20 C89 1.307 1_555 1_555
F21 C89 1.397 1_555 1_555
F22 C70 1.315 1_555 1_555
F23 C70 1.298 1_555 1_555
F24 C70 1.322 1_555 1_555
C61 C62 1.445 1_555 1_555
C62 C66 1.415 1_555 1_555
C63 C64 1.405 1_555 1_555
C64 C61 1.381 1_555 1_555
H69 C64 0.949 1_555 1_555
C65 C63 1.386 1_555 1_555
H70 C65 0.949 1_555 1_555
C66 C65 1.407 1_555 1_555
C67 C61 1.535 1_555 1_555
C68 C67 1.538 1_555 1_555
H71 C68 0.980 1_555 1_555
H72 C68 0.979 1_555 1_555
H73 C68 0.980 1_555 1_555
C69 C67 1.528 1_555 1_555
H74 C69 0.980 1_555 1_555
H75 C69 0.981 1_555 1_555
H76 C69 0.980 1_555 1_555
C70 C78 1.502 1_555 1_555
C71 H77 0.980 1_555 1_555
H78 C71 0.979 1_555 1_555
H79 C71 0.980 1_555 1_555
C72 H80 0.981 1_555 1_555
H81 C72 0.980 1_555 1_555
H82 C72 0.981 1_555 1_555
C73 H83 0.980 1_555 1_555
H84 C73 0.980 1_555 1_555
H85 C73 0.979 1_555 1_555
C74 C71 1.549 1_555 1_555
C75 O6 1.309 1_555 1_555
C76 C74 1.546 1_555 1_555
C77 C76 1.373 1_555 1_555
H86 C77 0.949 1_555 1_555
C78 C77 1.402 1_555 1_555
C79 C78 1.365 1_555 1_555
H87 C79 0.948 1_555 1_555
C80 C75 1.423 1_555 1_555
C81 N8 1.285 1_555 1_555
H88 C81 0.949 1_555 1_555
C82 N8 1.471 1_555 1_555
H89 C82 0.999 1_555 1_555
C83 C82 1.523 1_555 1_555
H90 C83 0.991 1_555 1_555
H91 C83 0.990 1_555 1_555
C84 C83 1.528 1_555 1_555
H92 C84 0.989 1_555 1_555
H93 C84 0.992 1_555 1_555
C85 C84 1.527 1_555 1_555
H94 C85 0.991 1_555 1_555
H95 C85 0.990 1_555 1_555
C86 C85 1.538 1_555 1_555
H96 C86 0.991 1_555 1_555
H97 C86 0.988 1_555 1_555
C87 N7 1.484 1_555 1_555
H98 C87 1.000 1_555 1_555
C88 N7 1.284 1_555 1_555
H99 C88 0.950 1_555 1_555
C89 C63 1.486 1_555 1_555
C90 C67 1.527 1_555 1_555
H100 C90 0.980 1_555 1_555
H101 C90 0.979 1_555 1_555
H102 C90 0.982 1_555 1_555
Mn4 O7 1.919 1_555 1_555
O7 C120 1.297 1_555 1_555
O8 Mn4 1.900 1_555 1_555
N10 Mn4 1.976 1_555 1_555
N11 Mn4 1.957 1_555 1_555
N12 Mn4 1.545 1_555 1_555
F25 C110 1.302 1_555 1_555
F26 C110 1.304 1_555 1_555
F27 C110 1.294 1_555 1_555
F28 C91 1.329 1_555 1_555
F29 C91 1.355 1_555 1_555
F30 C91 1.327 1_555 1_555
C91 C99 1.475 1_555 1_555
C92 H103 0.981 1_555 1_555
H104 C92 0.979 1_555 1_555
H105 C92 0.980 1_555 1_555
C93 H106 0.980 1_555 1_555
H107 C93 0.978 1_555 1_555
H108 C93 0.980 1_555 1_555
C94 H109 0.981 1_555 1_555
H110 C94 0.979 1_555 1_555
H111 C94 0.979 1_555 1_555
C95 C92 1.527 1_555 1_555
C96 O8 1.289 1_555 1_555
C97 C95 1.548 1_555 1_555
C98 C97 1.371 1_555 1_555
H112 C98 0.950 1_555 1_555
C99 C98 1.404 1_555 1_555
C100 C99 1.386 1_555 1_555
H113 C100 0.950 1_555 1_555
C101 C96 1.440 1_555 1_555
C102 N11 1.279 1_555 1_555
H114 C102 0.950 1_555 1_555
C103 N11 1.477 1_555 1_555
H115 C103 0.998 1_555 1_555
C104 C103 1.526 1_555 1_555
H116 C104 0.990 1_555 1_555
H117 C104 0.990 1_555 1_555
C105 C104 1.537 1_555 1_555
H118 C105 0.990 1_555 1_555
H119 C105 0.991 1_555 1_555
C106 C105 1.510 1_555 1_555
H120 C106 0.991 1_555 1_555
H121 C106 0.990 1_555 1_555
C107 C106 1.543 1_555 1_555
H122 C107 0.988 1_555 1_555
H123 C107 0.991 1_555 1_555
C108 N10 1.495 1_555 1_555
H124 C108 1.000 1_555 1_555
C109 N10 1.272 1_555 1_555
H125 C109 0.948 1_555 1_555
C110 C117 1.487 1_555 1_555
C111 H126 0.980 1_555 1_555
H127 C111 0.982 1_555 1_555
H128 C111 0.979 1_555 1_555
C112 H129 0.981 1_555 1_555
H130 C112 0.981 1_555 1_555
H131 C112 0.980 1_555 1_555
C113 H132 0.981 1_555 1_555
H133 C113 0.979 1_555 1_555
H134 C113 0.980 1_555 1_555
C114 C111 1.539 1_555 1_555
C115 C109 1.452 1_555 1_555
C116 C115 1.410 1_555 1_555
H135 C116 0.949 1_555 1_555
C117 C116 1.366 1_555 1_555
C118 C117 1.409 1_555 1_555
H136 C118 0.949 1_555 1_555
C119 C114 1.535 1_555 1_555
C120 C115 1.410 1_555 1_555
Mn5 O9 1.918 1_555 1_555
O9 C131 1.298 1_555 1_555
O10 Mn5 1.922 1_555 1_555
N13 Mn5 1.949 1_555 1_555
N14 Mn5 1.974 1_555 1_555
N15 Mn5 1.537 1_555 1_555
F31 C121 1.340 1_555 1_555
F32 C121 1.274 1_555 1_555
F33 C121 1.356 1_555 1_555
F34 C132 1.354 1_555 1_555
F35 C132 1.304 1_555 1_555
F36 C132 1.330 1_555 1_555
C121 C128 1.481 1_555 1_555
C122 H137 0.980 1_555 1_555
H138 C122 0.981 1_555 1_555
H139 C122 0.980 1_555 1_555
C123 H140 0.981 1_555 1_555
H141 C123 0.980 1_555 1_555
H142 C123 0.980 1_555 1_555
C124 H143 0.980 1_555 1_555
H144 C124 0.982 1_555 1_555
H145 C124 0.979 1_555 1_555
C125 C122 1.531 1_555 1_555
C126 C127 1.403 1_555 1_555
C127 H146 0.951 1_555 1_555
C128 C127 1.378 1_555 1_555
C129 C128 1.410 1_555 1_555
H147 C129 0.951 1_555 1_555
C130 C125 1.519 1_555 1_555
C131 C126 1.422 1_555 1_555
C132 C140 1.494 1_555 1_555
C133 H148 0.980 1_555 1_555
H149 C133 0.980 1_555 1_555
H150 C133 0.980 1_555 1_555
C134 H151 0.979 1_555 1_555
H152 C134 0.980 1_555 1_555
H153 C134 0.980 1_555 1_555
C135 H154 0.981 1_555 1_555
H155 C135 0.981 1_555 1_555
H156 C135 0.980 1_555 1_555
C136 C133 1.537 1_555 1_555
C137 O10 1.305 1_555 1_555
C138 C136 1.540 1_555 1_555
C139 C138 1.360 1_555 1_555
H157 C139 0.951 1_555 1_555
C140 C139 1.401 1_555 1_555
C141 C140 1.363 1_555 1_555
H158 C141 0.950 1_555 1_555
C142 C137 1.434 1_555 1_555
C143 N14 1.283 1_555 1_555
H159 C143 0.950 1_555 1_555
C144 N14 1.490 1_555 1_555
H160 C144 0.999 1_555 1_555
C145 C144 1.542 1_555 1_555
H161 C145 0.991 1_555 1_555
H162 C145 0.988 1_555 1_555
C146 C145 1.519 1_555 1_555
H163 C146 0.989 1_555 1_555
H164 C146 0.990 1_555 1_555
C147 C146 1.527 1_555 1_555
H165 C147 0.991 1_555 1_555
H166 C147 0.989 1_555 1_555
C148 C147 1.556 1_555 1_555
H167 C148 0.988 1_555 1_555
H168 C148 0.990 1_555 1_555
C149 N13 1.484 1_555 1_555
H169 C149 1.000 1_555 1_555
C150 N13 1.268 1_555 1_555
H170 C150 0.950 1_555 1_555
Mn6 O11 1.912 1_555 1_555
O11 C151 1.307 1_555 1_555
O12 Mn6 1.921 1_555 1_555
N16 Mn6 1.969 1_555 1_555
N17 Mn6 1.957 1_555 1_555
N18 Mn6 1.533 1_555 1_555
F37 C153 1.353 1_555 1_555
F38 C153 1.334 1_555 1_555
F39 C153 1.320 1_555 1_555
F40 C172 1.310 1_555 1_555
F41 C172 1.271 1_555 1_555
F42 C172 1.327 1_555 1_555
C151 C176 1.430 1_555 1_555
C152 H171 0.981 1_555 1_555
H172 C152 0.980 1_555 1_555
H173 C152 0.978 1_555 1_555
C153 C178 1.477 1_555 1_555
C154 N16 1.289 1_555 1_555
H174 C154 0.950 1_555 1_555
C155 N16 1.498 1_555 1_555
H175 C155 1.000 1_555 1_555
C156 C155 1.515 1_555 1_555
H176 C156 0.991 1_555 1_555
H177 C156 0.989 1_555 1_555
C157 C156 1.541 1_555 1_555
H178 C157 0.990 1_555 1_555
H179 C157 0.990 1_555 1_555
C158 C157 1.535 1_555 1_555
H180 C158 0.990 1_555 1_555
H181 C158 0.991 1_555 1_555
C159 C158 1.520 1_555 1_555
H182 C159 0.989 1_555 1_555
H183 C159 0.992 1_555 1_555
C160 N17 1.476 1_555 1_555
H184 C160 1.000 1_555 1_555
C161 N17 1.290 1_555 1_555
H185 C161 0.948 1_555 1_555
C162 C161 1.418 1_555 1_555
C163 C162 1.417 1_555 1_555
H186 C163 0.951 1_555 1_555
C164 C163 1.361 1_555 1_555
C165 C164 1.393 1_555 1_555
H187 C165 0.949 1_555 1_555
C166 C165 1.380 1_555 1_555
C167 O12 1.304 1_555 1_555
C168 C166 1.536 1_555 1_555
C169 C168 1.536 1_555 1_555
H188 C169 0.979 1_555 1_555
H189 C169 0.978 1_555 1_555
H190 C169 0.981 1_555 1_555
C170 C168 1.545 1_555 1_555
H191 C170 0.982 1_555 1_555
H192 C170 0.980 1_555 1_555
H193 C170 0.980 1_555 1_555
C171 C168 1.538 1_555 1_555
H194 C171 0.979 1_555 1_555
H195 C171 0.980 1_555 1_555
H196 C171 0.982 1_555 1_555
C172 C164 1.500 1_555 1_555
C173 H197 0.980 1_555 1_555
H198 C173 0.980 1_555 1_555
H199 C173 0.980 1_555 1_555
C174 H200 0.980 1_555 1_555
H201 C174 0.981 1_555 1_555
H202 C174 0.980 1_555 1_555
C175 C152 1.547 1_555 1_555
C176 C154 1.432 1_555 1_555
C177 C176 1.415 1_555 1_555
H203 C177 0.950 1_555 1_555
C178 C177 1.376 1_555 1_555
C179 C178 1.388 1_555 1_555
H204 C179 0.950 1_555 1_555
C180 C151 1.429 1_555 1_555
C5 C6 1.398 1_555 1_555
C6 C12 1.446 1_555 1_555
C13 C18 1.523 1_555 1_555
C17 C18 1.530 1_555 1_555
C20 C25 1.440 1_555 1_555
C24 C25 1.426 1_555 1_555
C34 C35 1.360 1_555 1_555
C34 C36 1.398 1_555 1_555
C36 C42 1.430 1_555 1_555
C43 C49 1.530 1_555 1_555
C44 C45 1.534 1_555 1_555
C47 C49 1.530 1_555 1_555
C50 C55 1.412 1_555 1_555
C54 C55 1.449 1_555 1_555
C66 C88 1.438 1_555 1_555
C72 C74 1.532 1_555 1_555
C73 C74 1.550 1_555 1_555
C75 C76 1.427 1_555 1_555
C79 C80 1.404 1_555 1_555
C80 C81 1.428 1_555 1_555
C82 C87 1.537 1_555 1_555
C86 C87 1.510 1_555 1_555
C93 C95 1.535 1_555 1_555
C94 C95 1.527 1_555 1_555
C96 C97 1.439 1_555 1_555
C100 C101 1.404 1_555 1_555
C101 C102 1.427 1_555 1_555
C103 C108 1.522 1_555 1_555
C107 C108 1.515 1_555 1_555
C112 C114 1.518 1_555 1_555
C113 C114 1.550 1_555 1_555
C118 C119 1.362 1_555 1_555
C119 C120 1.465 1_555 1_555
C123 C125 1.533 1_555 1_555
C124 C125 1.551 1_555 1_555
C126 C150 1.442 1_555 1_555
C129 C130 1.372 1_555 1_555
C130 C131 1.454 1_555 1_555
C134 C136 1.537 1_555 1_555
C135 C136 1.537 1_555 1_555
C137 C138 1.436 1_555 1_555
C141 C142 1.406 1_555 1_555
C142 C143 1.418 1_555 1_555
C144 C149 1.524 1_555 1_555
C148 C149 1.512 1_555 1_555
C155 C160 1.524 1_555 1_555
C159 C160 1.519 1_555 1_555
C162 C167 1.427 1_555 1_555
C166 C167 1.445 1_555 1_555
C173 C175 1.515 1_555 1_555
C174 C175 1.550 1_555 1_555
C175 C180 1.527 1_555 1_555
C179 C180 1.392 1_555 1_555
#END

data_CSD_CIF_GORYER
_audit_creation_date 1999-09-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GORYER
_database_code_depnum_ccdc_archive 'CCDC 125558'
_database_code_depnum_ccdc_journal 207/318
_chemical_formula_sum 'C36 H52 Mn1 N3 O2'
_chemical_formula_moiety
;
C36 H52 Mn1 N3 O2
;
_journal_coden_Cambridge 207
_journal_year 1999
_journal_page_first 1559
_journal_name_full 'J.Chem.Soc.,Perkin Trans.1 '
loop_
_publ_author_name
"N.Svenstrup"
"A.Bogevig"
"R.G.Hazell"
"K.A.Jorgensen"
_chemical_name_systematic
;
((R,R)-N,N'-bis(4,6-bis(t-Butyl)salicylidene)cyclohexane-1,2-diaminato)-nitrid
o-manganese(v)
;
_cell_volume   1659.373
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.228
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'acetonitrile'
_diffrn_ambient_temperature 122
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0523
_refine_ls_wR_factor_gt 0.0523
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 9.9795(4)
_cell_length_b 13.4234(6)
_cell_length_c 14.6685(6)
_cell_angle_alpha 63.144(1)
_cell_angle_beta 78.596(1)
_cell_angle_gamma 71.541(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.23
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
Mn1 Mn -0.99839(7) -0.08819(6) -1.39780(6)
N1 N -1.1463(7) -0.0089(6) -1.3961(5)
O1 O -0.9104(5) -0.0875(5) -1.2936(4)
O2 O -0.9870(5) -0.2449(5) -1.3034(4)
N2 N -0.8823(6) 0.0096(5) -1.5046(5)
N3 N -1.0147(6) -0.1236(5) -1.5101(5)
Mn2 Mn -0.44631(7) -0.11973(7) -0.61804(6)
O3 O -0.4611(5) 0.0384(5) -0.7136(4)
N4 N -0.2921(6) -0.1879(5) -0.6215(5)
O4 O -0.5316(6) -0.1211(5) -0.7212(4)
N5 N -0.4615(6) -0.0751(5) -0.5050(5)
N6 N -0.5364(6) -0.2384(5) -0.5130(5)
C1 C -0.8598(7) -0.0079(7) -1.2967(6)
C2 C -0.8555(7) 0.0054(6) -1.2079(6)
C3 C -0.7752(8) 0.0757(6) -1.2144(6)
H1 H -0.76600 0.07880 -1.15250
C4 C -0.7065(7) 0.1425(6) -1.3027(6)
C5 C -0.7280(7) 0.1406(7) -1.3909(6)
H2 H -0.69150 0.19050 -1.45420
C6 C -0.8018(7) 0.0681(7) -1.3918(6)
C7 C -0.8121(7) 0.0666(6) -1.4894(6)
H3 H -0.76220 0.11210 -1.54760
C8 C -0.8695(6) 0.0072(5) -1.6067(4)
H4 H -0.78440 -0.05590 -1.60930
C9 C -0.8561(8) 0.1178(7) -1.6964(6)
H5 H -0.76650 0.13430 -1.69550
H6 H -0.93570 0.18270 -1.69270
C10 C -0.8576(6) 0.1053(5) -1.7967(4)
H7 H -0.85570 0.17990 -1.85620
H8 H -0.77130 0.04660 -1.80360
C11 C -0.9889(6) 0.0695(5) -1.7984(5)
H9 H -1.07510 0.13180 -1.79920
H10 H -0.98260 0.05800 -1.86140
C12 C -0.9992(8) -0.0408(7) -1.7058(6)
H11 H -0.91660 -0.10460 -1.70800
H12 H -1.08600 -0.06110 -1.70650
C13 C -1.0031(7) -0.0265(5) -1.6087(4)
H13 H -1.08630 0.03960 -1.61030
C14 C -1.0395(8) -0.2137(7) -1.5035(6)
H14 H -1.04760 -0.21610 -1.56590
C15 C -1.0565(8) -0.3140(7) -1.4091(6)
C16 C -1.1049(8) -0.3967(7) -1.4165(6)
H15 H -1.12530 -0.38630 -1.48130
C17 C -1.1235(8) -0.4947(7) -1.3290(6)
C18 C -1.0872(8) -0.5079(7) -1.2358(6)
H16 H -1.09680 -0.57600 -1.17670
C19 C -1.0381(8) -0.4286(7) -1.2234(6)
C20 C -1.0279(8) -0.3236(7) -1.3128(7)
C21 C -0.9438(8) -0.0528(7) -1.1123(6)
C22 C -0.8927(8) -0.1841(6) -1.0691(6)
H17 H -0.95180 -0.21800 -1.00750
H18 H -0.79410 -0.20880 -1.05160
H19 H -0.89920 -0.20980 -1.12050
C23 C -1.1010(8) -0.0150(7) -1.1399(7)
H20 H -1.15900 -0.05190 -1.07870
H21 H -1.10610 -0.03870 -1.19300
H22 H -1.13630 0.06920 -1.16530
C24 C -0.9456(9) -0.0133(8) -1.0279(6)
H23 H -1.00310 -0.05270 -0.96760
H24 H -0.98630 0.07050 -1.05350
H25 H -0.84870 -0.03270 -1.00910
C25 C -0.6131(8) 0.2114(7) -1.2969(6)
C26 C -0.6753(9) 0.2620(9) -1.2199(7)
H26 H -0.68920 0.20000 -1.15280
H27 H -0.76660 0.31790 -1.24160
H28 H -0.61060 0.30100 -1.21520
C27 C -0.4677(8) 0.1290(7) -1.2644(8)
H29 H -0.42570 0.09610 -1.31430
H30 H -0.47810 0.06660 -1.19680
H31 H -0.40620 0.17150 -1.26140
C28 C -0.5919(9) 0.3088(7) -1.4006(7)
H32 H -0.55090 0.27680 -1.45120
H33 H -0.52780 0.34790 -1.39520
H34 H -0.68340 0.36450 -1.42210
C29 C -1.1760(8) -0.5869(7) -1.3360(6)
C30 C -1.2731(9) -0.5343(8) -1.4261(8)
H35 H -1.30400 -0.59570 -1.42800
H36 H -1.22040 -0.49800 -1.49070
H37 H -1.35600 -0.47610 -1.41630
C31 C -1.2591(10) -0.6489(9) -1.2369(8)
H38 H -1.29070 -0.70710 -1.24400
H39 H -1.34170 -0.59250 -1.22410
H40 H -1.19800 -0.68690 -1.17940
C32 C -1.0470(8) -0.6769(7) -1.3545(8)
H41 H -1.07890 -0.73630 -1.35910
H42 H -0.98520 -0.71300 -1.29760
H43 H -0.99450 -0.63880 -1.41860
C33 C -1.0030(8) -0.4498(7) -1.1196(7)
C34 C -1.0101(10) -0.5721(7) -1.0348(7)
H44 H -0.98630 -0.58050 -0.96950
H45 H -0.94240 -0.63160 -1.05400
H46 H -1.10590 -0.58090 -1.02770
C35 C -0.8499(7) -0.4414(7) -1.1239(7)
H47 H -0.82880 -0.45540 -1.05600
H48 H -0.84160 -0.36400 -1.17320
H49 H -0.78260 -0.49940 -1.14520
C36 C -1.1070(8) -0.3594(8) -1.0852(7)
H50 H -1.08400 -0.37350 -1.01780
H51 H -1.20370 -0.36510 -1.08110
H52 H -1.09970 -0.28190 -1.13480
C37 C -0.4188(8) 0.1158(7) -0.7033(6)
C38 C -0.4022(8) 0.2194(7) -0.7915(7)
C39 C -0.3516(7) 0.2945(7) -0.7772(6)
H53 H -0.33920 0.36190 -0.83610
C40 C -0.3160(8) 0.2814(7) -0.6831(7)
C41 C -0.3410(8) 0.1871(7) -0.6020(7)
H54 H -0.32480 0.17640 -0.53620
C42 C -0.3904(8) 0.1014(6) -0.6087(6)
C43 C -0.4230(7) 0.0134(7) -0.5149(6)
H55 H -0.41630 0.01930 -0.45390
C44 C -0.5152(7) -0.1544(5) -0.4041(4)
H56 H -0.61930 -0.11970 -0.39760
C45 C -0.4536(10) -0.1697(8) -0.3097(7)
H57 H -0.47300 -0.09400 -0.30700
H58 H -0.34990 -0.20280 -0.31240
C46 C -0.5237(7) -0.2515(5) -0.2148(5)
H59 H -0.47770 -0.26910 -0.15340
H60 H -0.62450 -0.21160 -0.20720
C47 C -0.5149(7) -0.3636(5) -0.2193(4)
H61 H -0.41460 -0.40840 -0.21840
H62 H -0.56700 -0.41010 -0.15810
C48 C -0.5762(8) -0.3422(7) -0.3141(6)
H63 H -0.67840 -0.30270 -0.31300
H64 H -0.56560 -0.41670 -0.31680
C49 C -0.4983(6) -0.2663(5) -0.4091(4)
H65 H -0.39520 -0.30720 -0.40460
C50 C -0.6151(8) -0.2892(6) -0.5280(7)
H66 H -0.65880 -0.33950 -0.46910
C51 C -0.6414(7) -0.2767(6) -0.6228(6)
C52 C -0.7225(8) -0.3469(7) -0.6240(6)
H67 H -0.76450 -0.39350 -0.56160
C53 C -0.7405(7) -0.3479(7) -0.7145(7)
C54 C -0.6687(7) -0.2807(6) -0.8071(6)
H68 H -0.67640 -0.28350 -0.86930
C55 C -0.5897(8) -0.2130(7) -0.8081(6)
C56 C -0.5852(8) -0.2026(7) -0.7151(6)
C57 C -0.4359(8) 0.2411(7) -0.8985(6)
C58 C -0.3310(8) 0.1495(8) -0.9331(7)
H69 H -0.23390 0.15220 -0.93370
H70 H -0.35080 0.16600 -1.00210
H71 H -0.34210 0.07240 -0.88550
C59 C -0.4217(9) 0.3594(8) -0.9781(7)
H72 H -0.32460 0.36410 -0.98200
H73 H -0.48770 0.41930 -0.95870
H74 H -0.44360 0.37100 -1.04500
C60 C -0.5878(8) 0.2397(7) -0.8968(7)
H75 H -0.60190 0.16450 -0.84620
H76 H -0.60750 0.25260 -0.96470
H77 H -0.65210 0.30100 -0.87830
C61 C -0.2592(8) 0.3719(7) -0.6768(6)
C62 C -0.1706(8) 0.3148(8) -0.5846(7)
H78 H -0.09090 0.25290 -0.59160
H79 H -0.22920 0.28230 -0.52210
H80 H -0.13440 0.37250 -0.58040
C63 C -0.1646(8) 0.4243(7) -0.7727(7)
H81 H -0.21940 0.46160 -0.83350
H82 H -0.08360 0.36290 -0.77930
H83 H -0.13060 0.48180 -0.76660
C64 C -0.3837(8) 0.4694(7) -0.6669(7)
H84 H -0.44040 0.50560 -0.72660
H85 H -0.34750 0.52730 -0.66340
H86 H -0.44270 0.43750 -0.60450
C65 C -0.8334(8) -0.4158(7) -0.7215(6)
C66 C -0.7694(9) -0.4684(8) -0.8003(8)
H87 H -0.83210 -0.51070 -0.80230
H88 H -0.67620 -0.52160 -0.78010
H89 H -0.75960 -0.40630 -0.86820
C67 C -0.9791(9) -0.3303(9) -0.7553(8)
H90 H -1.04120 -0.37090 -0.76070
H91 H -0.96670 -0.26720 -0.82200
H92 H -1.02160 -0.29860 -0.70460
C68 C -0.8506(11) -0.5169(9) -0.6173(7)
H93 H -0.91020 -0.55890 -0.62360
H94 H -0.89510 -0.48660 -0.56600
H95 H -0.75730 -0.56950 -0.59620
C69 C -0.4942(7) -0.1572(7) -0.9057(6)
C70 C -0.3417(8) -0.2004(8) -0.8748(7)
H96 H -0.33640 -0.17870 -0.82040
H97 H -0.28000 -0.16550 -0.93420
H98 H -0.31080 -0.28470 -0.84980
C71 C -0.5434(9) -0.0242(8) -0.9494(7)
H99 H -0.54090 0.00090 -0.89670
H100 H -0.64020 0.00210 -0.97070
H101 H -0.48030 0.00890 -1.00860
C72 C -0.5000(8) -0.1916(7) -0.9901(7)
H102 H -0.59730 -0.16420 -1.01080
H103 H -0.46890 -0.27600 -0.96480
H104 H -0.43760 -0.15680 -1.04910
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
Mn1 N1 1.525 1_555 1_555
O1 Mn1 1.912 1_555 1_555
O2 Mn1 1.906 1_555 1_555
N2 Mn1 1.977 1_555 1_555
N3 Mn1 1.957 1_555 1_555
Mn2 O3 1.920 1_555 1_555
O3 C37 1.313 1_555 1_555
N4 Mn2 1.526 1_555 1_555
O4 Mn2 1.887 1_555 1_555
N5 Mn2 1.968 1_555 1_555
N6 Mn2 1.965 1_555 1_555
C1 O1 1.299 1_555 1_555
C2 C1 1.403 1_555 1_555
C3 C2 1.382 1_555 1_555
H1 C3 0.951 1_555 1_555
C4 C3 1.393 1_555 1_555
C5 C4 1.365 1_555 1_555
H2 C5 0.950 1_555 1_555
C6 C1 1.446 1_555 1_555
C7 N2 1.297 1_555 1_555
H3 C7 0.950 1_555 1_555
C8 N2 1.492 1_555 1_555
H4 C8 1.000 1_555 1_555
C9 C8 1.498 1_555 1_555
H5 C9 0.991 1_555 1_555
H6 C9 0.990 1_555 1_555
C10 C9 1.558 1_555 1_555
H7 C10 0.990 1_555 1_555
H8 C10 0.990 1_555 1_555
C11 C10 1.540 1_555 1_555
H9 C11 0.989 1_555 1_555
H10 C11 0.991 1_555 1_555
C12 C11 1.507 1_555 1_555
H11 C12 0.991 1_555 1_555
H12 C12 0.990 1_555 1_555
C13 N3 1.460 1_555 1_555
H13 C13 1.000 1_555 1_555
C14 N3 1.268 1_555 1_555
H14 C14 0.950 1_555 1_555
C15 C14 1.458 1_555 1_555
C16 C15 1.395 1_555 1_555
H15 C16 0.950 1_555 1_555
C17 C16 1.395 1_555 1_555
C18 C17 1.403 1_555 1_555
H16 C18 0.950 1_555 1_555
C19 C18 1.395 1_555 1_555
C20 O2 1.315 1_555 1_555
C21 C2 1.520 1_555 1_555
C22 C21 1.522 1_555 1_555
H17 C22 0.979 1_555 1_555
H18 C22 0.980 1_555 1_555
H19 C22 0.980 1_555 1_555
C23 C21 1.563 1_555 1_555
H20 C23 0.980 1_555 1_555
H21 C23 0.980 1_555 1_555
H22 C23 0.980 1_555 1_555
C24 C21 1.547 1_555 1_555
H23 C24 0.980 1_555 1_555
H24 C24 0.980 1_555 1_555
H25 C24 0.980 1_555 1_555
C25 C4 1.543 1_555 1_555
C26 C25 1.507 1_555 1_555
H26 C26 0.980 1_555 1_555
H27 C26 0.980 1_555 1_555
H28 C26 0.980 1_555 1_555
C27 C25 1.529 1_555 1_555
H29 C27 0.980 1_555 1_555
H30 C27 0.980 1_555 1_555
H31 C27 0.979 1_555 1_555
C28 C25 1.523 1_555 1_555
H32 C28 0.980 1_555 1_555
H33 C28 0.980 1_555 1_555
H34 C28 0.980 1_555 1_555
C29 C17 1.537 1_555 1_555
C30 C29 1.554 1_555 1_555
H35 C30 0.980 1_555 1_555
H36 C30 0.980 1_555 1_555
H37 C30 0.980 1_555 1_555
C31 C29 1.536 1_555 1_555
H38 C31 0.981 1_555 1_555
H39 C31 0.980 1_555 1_555
H40 C31 0.980 1_555 1_555
C32 C29 1.537 1_555 1_555
H41 C32 0.980 1_555 1_555
H42 C32 0.980 1_555 1_555
H43 C32 0.980 1_555 1_555
C33 C19 1.509 1_555 1_555
C34 C33 1.562 1_555 1_555
H44 C34 0.981 1_555 1_555
H45 C34 0.980 1_555 1_555
H46 C34 0.980 1_555 1_555
C35 C33 1.554 1_555 1_555
H47 C35 0.980 1_555 1_555
H48 C35 0.980 1_555 1_555
H49 C35 0.980 1_555 1_555
C36 C33 1.534 1_555 1_555
H50 C36 0.979 1_555 1_555
H51 C36 0.980 1_555 1_555
H52 C36 0.980 1_555 1_555
C37 C38 1.439 1_555 1_555
C38 C39 1.368 1_555 1_555
C39 H53 0.950 1_555 1_555
C40 C39 1.413 1_555 1_555
C41 C40 1.342 1_555 1_555
H54 C41 0.949 1_555 1_555
C42 C37 1.386 1_555 1_555
C43 N5 1.300 1_555 1_555
H55 C43 0.950 1_555 1_555
C44 N5 1.495 1_555 1_555
H56 C44 1.000 1_555 1_555
C45 C44 1.529 1_555 1_555
H57 C45 0.990 1_555 1_555
H58 C45 0.989 1_555 1_555
C46 C45 1.534 1_555 1_555
H59 C46 0.990 1_555 1_555
H60 C46 0.990 1_555 1_555
C47 C46 1.510 1_555 1_555
H61 C47 0.990 1_555 1_555
H62 C47 0.990 1_555 1_555
C48 C47 1.502 1_555 1_555
H63 C48 0.990 1_555 1_555
H64 C48 0.990 1_555 1_555
C49 N6 1.494 1_555 1_555
H65 C49 1.000 1_555 1_555
C50 N6 1.294 1_555 1_555
H66 C50 0.950 1_555 1_555
C51 C50 1.392 1_555 1_555
C52 C51 1.431 1_555 1_555
H67 C52 0.950 1_555 1_555
C53 C52 1.381 1_555 1_555
C54 C53 1.446 1_555 1_555
H68 C54 0.949 1_555 1_555
C55 C54 1.373 1_555 1_555
C56 O4 1.324 1_555 1_555
C57 C38 1.548 1_555 1_555
C58 C57 1.550 1_555 1_555
H69 C58 0.979 1_555 1_555
H70 C58 0.980 1_555 1_555
H71 C58 0.980 1_555 1_555
C59 C57 1.519 1_555 1_555
H72 C59 0.980 1_555 1_555
H73 C59 0.979 1_555 1_555
H74 C59 0.980 1_555 1_555
C60 C57 1.517 1_555 1_555
H75 C60 0.981 1_555 1_555
H76 C60 0.980 1_555 1_555
H77 C60 0.980 1_555 1_555
C61 C40 1.537 1_555 1_555
C62 C61 1.518 1_555 1_555
H78 C62 0.980 1_555 1_555
H79 C62 0.980 1_555 1_555
H80 C62 0.981 1_555 1_555
C63 C61 1.538 1_555 1_555
H81 C63 0.980 1_555 1_555
H82 C63 0.980 1_555 1_555
H83 C63 0.979 1_555 1_555
C64 C61 1.532 1_555 1_555
H84 C64 0.980 1_555 1_555
H85 C64 0.979 1_555 1_555
H86 C64 0.980 1_555 1_555
C65 C53 1.536 1_555 1_555
C66 C65 1.550 1_555 1_555
H87 C66 0.981 1_555 1_555
H88 C66 0.980 1_555 1_555
H89 C66 0.979 1_555 1_555
C67 C65 1.546 1_555 1_555
H90 C67 0.980 1_555 1_555
H91 C67 0.980 1_555 1_555
H92 C67 0.980 1_555 1_555
C68 C65 1.542 1_555 1_555
H93 C68 0.980 1_555 1_555
H94 C68 0.979 1_555 1_555
H95 C68 0.981 1_555 1_555
C69 C55 1.569 1_555 1_555
C70 C69 1.528 1_555 1_555
H96 C70 0.980 1_555 1_555
H97 C70 0.980 1_555 1_555
H98 C70 0.979 1_555 1_555
C71 C69 1.541 1_555 1_555
H99 C71 0.980 1_555 1_555
H100 C71 0.979 1_555 1_555
H101 C71 0.980 1_555 1_555
C72 C69 1.520 1_555 1_555
H102 C72 0.980 1_555 1_555
H103 C72 0.980 1_555 1_555
H104 C72 0.980 1_555 1_555
C5 C6 1.400 1_555 1_555
C6 C7 1.465 1_555 1_555
C8 C13 1.547 1_555 1_555
C12 C13 1.512 1_555 1_555
C15 C20 1.437 1_555 1_555
C19 C20 1.444 1_555 1_555
C41 C42 1.434 1_555 1_555
C42 C43 1.411 1_555 1_555
C44 C49 1.491 1_555 1_555
C48 C49 1.541 1_555 1_555
C51 C56 1.405 1_555 1_555
C55 C56 1.443 1_555 1_555
#END

data_CSD_CIF_GORYIV
_audit_creation_date 1999-09-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GORYIV
_database_code_depnum_ccdc_archive 'CCDC 125560'
_database_code_depnum_ccdc_journal 207/318
_chemical_formula_sum 'C28 H34 Br2 Mn1 N3 O2'
_chemical_formula_moiety
;
C28 H34 Br2 Mn1 N3 O2
;
_journal_coden_Cambridge 207
_journal_year 1999
_journal_page_first 1559
_journal_name_full 'J.Chem.Soc.,Perkin Trans.1 '
loop_
_publ_author_name
"N.Svenstrup"
"A.Bogevig"
"R.G.Hazell"
"K.A.Jorgensen"
_chemical_name_systematic
;
((R,R)-N,N'-bis(6-Bromo-4-t-butylsalicylidene)cyclohexane-1,2-diaminato)-nitri
do-manganese(v)
;
_cell_volume   2754.377
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.59
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 120
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.06
_refine_ls_wR_factor_gt 0.06
_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 12.2876(5)
_cell_length_b 9.1876(4)
_cell_length_c 24.399(1)
_cell_angle_alpha 90
_cell_angle_beta 90.518(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Br 1.21
Mn 1.22
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
Br1 Br 0.1317(4) -0.62740 0.1859(1)
Br2 Br 0.1194(4) -0.3448(7) 0.3680(1)
Br3 Br -0.6293(4) -0.1781(2) 0.3189(2)
Br4 Br -0.6209(4) -0.4617(7) 0.1382(1)
Mn1 Mn -0.1878(5) -0.6141(9) 0.2964(2)
Mn2 Mn -0.3121(5) -0.2043(8) 0.2091(2)
O1 O -0.0862(15) -0.5971(20) 0.2358(7)
O2 O -0.0919(14) -0.4657(19) 0.3245(7)
N1 N -0.1582(16) -0.745(2) 0.3305(6)
N2 N -0.3036(15) -0.6883(17) 0.2480(7)
C1 C -0.4055(15) -0.7027(21) 0.2786(8)
C2 C -0.5033(20) -0.7432(26) 0.2468(10)
C3 C -0.6068(16) -0.7454(22) 0.2840(8)
N3 N -0.3138(20) -0.5312(21) 0.3352(9)
C4 C -0.4223(16) -0.5572(21) 0.3069(8)
C5 C -0.5154(28) -0.5600(29) 0.3484(11)
C6 C -0.6173(16) -0.5974(21) 0.3143(8)
C7 C -0.1009(26) -0.6614(34) 0.191(1)
C8 C -0.0064(27) -0.6835(29) 0.1576(10)
C9 C -0.0147(29) -0.7653(35) 0.1058(12)
C10 C -0.1104(29) -0.8040(31) 0.0844(11)
C11 C -0.2051(27) -0.7901(33) 0.1155(12)
C12 C -0.1942(27) -0.7200(34) 0.1657(12)
C13 C -0.2965(19) -0.7276(22) 0.1977(9)
C14 C -0.1113(26) -0.8802(32) 0.0245(12)
C15 C -0.1911(27) -0.7792(32) -0.0130(12)
C16 C -0.0036(30) -0.9059(37) 0.0004(14)
C17 C -0.1716(27) -1.0253(33) 0.0282(11)
C18 C -0.1041(31) -0.4269(31) 0.3772(13)
C19 C -0.0089(27) -0.3705(34) 0.4093(11)
C20 C -0.0168(25) -0.3476(35) 0.4604(12)
C21 C -0.1050(28) -0.3672(35) 0.4943(12)
C22 C -0.1969(30) -0.3953(32) 0.4646(13)
C23 C -0.1969(27) -0.4346(32) 0.4095(12)
C24 C -0.3074(22) -0.4649(29) 0.3818(11)
C25 C -0.0988(27) -0.3547(35) 0.5558(12)
C26 C -0.0617(28) -0.2014(36) 0.5725(11)
C27 C -0.2113(21) -0.3767(35) 0.5845(11)
C28 C -0.0199(25) -0.4651(38) 0.5763(11)
C29 C -0.4028(26) -0.1449(34) 0.3156(10)
C30 C -0.4924(27) -0.1113(29) 0.3476(10)
C31 C -0.4920(29) -0.0515(36) 0.3957(13)
C32 C -0.3915(28) 0.0103(31) 0.4189(11)
C33 C -0.3029(27) -0.0261(32) 0.3885(12)
C34 C -0.2971(27) -0.0904(34) 0.3359(12)
C35 C -0.2006(19) -0.1204(23) 0.3071(9)
C36 C -0.3763(25) 0.0781(31) 0.4720(12)
C37 C -0.3169(29) 0.2258(33) 0.4651(11)
C38 C -0.4873(31) 0.1083(40) 0.4982(15)
C39 C -0.3209(28) -0.0147(32) 0.5107(12)
C40 C -0.3947(31) -0.3931(33) 0.1259(13)
C41 C -0.4862(27) -0.4386(32) 0.0979(11)
C42 C -0.4932(24) -0.4662(36) 0.0408(12)
C43 C -0.4008(29) -0.4458(35) 0.0095(12)
C44 C -0.3062(30) -0.4016(32) 0.0349(13)
C45 C -0.2957(27) -0.3859(33) 0.0939(12)
C46 C -0.2047(22) -0.3279(28) 0.1147(11)
C47 C -0.4118(26) -0.4554(35) -0.0543(12)
C48 C -0.4970(24) -0.3458(35) -0.0743(11)
C49 C -0.3086(22) -0.4202(31) -0.0826(11)
C50 C -0.4533(26) -0.6109(35) -0.0692(10)
O3 O -0.4013(15) -0.2249(20) 0.2703(7)
O4 O -0.3938(14) -0.3601(19) 0.1764(7)
N4 N -0.3401(16) -0.057(2) 0.1854(6)
N5 N -0.1884(15) -0.1635(17) 0.2590(7)
C51 C -0.0782(15) -0.1908(21) 0.2370(7)
C52 C 0.0166(21) -0.0954(24) 0.2594(10)
C53 C 0.1169(15) -0.1437(22) 0.2296(8)
N6 N -0.193(2) -0.2568(21) 0.1602(8)
C54 C -0.0906(15) -0.1833(21) 0.1769(8)
C55 C 0.0185(28) -0.2311(30) 0.1493(11)
C56 C 0.1101(16) -0.1436(22) 0.1701(8)
H1 H 0.05480 -0.75540 0.08600
H2 H -0.26390 -0.82910 0.10110
H3 H -0.36020 -0.76370 0.17990
H4 H -0.39820 -0.77550 0.30650
H5 H -0.43380 -0.48830 0.28180
H6 H -0.37220 -0.43420 0.39930
H7 H -0.26510 -0.41120 0.48510
H8 H 0.05240 -0.32000 0.47920
H9 H -0.2021(41) -0.8242(33) -0.0477(9)
H10 H -0.1587(23) -0.6863(23) -0.0180(21)
H11 H -0.2591(18) -0.7681(56) 0.0047(12)
H12 H -0.0122(3) -0.9534(80) -0.0340(16)
H13 H 0.0386(24) -0.9654(74) 0.0243(16)
H14 H 0.0324(27) -0.8155(6) -0.0048(31)
H15 H -0.1871(45) -1.0603(33) -0.00760
H16 H -0.2378(24) -1.0119(14) 0.0474(22)
H17 H -0.1276(21) -1.0941(20) 0.0472(22)
H18 H -0.50030 -0.83410 0.22930
H19 H -0.51950 -0.67030 0.21730
H20 H -0.59770 -0.81950 0.30830
H21 H -0.67000 -0.75670 0.26150
H22 H -0.63340 -0.52630 0.28920
H23 H -0.67800 -0.61300 0.33880
H24 H -0.52730 -0.46980 0.36350
H25 H -0.50640 -0.63330 0.37550
H26 H -0.0554(52) -0.1961(21) 0.6113(1)
H27 H -0.1135(27) -0.1320(6) 0.5600(24)
H28 H 0.0070(25) -0.1812(28) 0.5566(22)
H29 H -0.2050(13) -0.3504(63) 0.6220(6)
H30 H -0.2325(24) -0.4758(13) 0.5817(22)
H31 H -0.2645(11) -0.3171(50) 0.5671(16)
H32 H -0.0081(44) -0.4516(48) 0.6145(6)
H33 H 0.0471(18) -0.4545(50) 0.5576(21)
H34 H -0.0482(25) -0.5599(1) 0.5699(26)
H35 H -0.55080 -0.02410 0.41570
H36 H -0.22830 0.00870 0.40070
H37 H -0.13510 -0.10570 0.32730
H38 H -0.06400 -0.29090 0.24530
H39 H -0.10100 -0.08110 0.16750
H40 H -0.14080 -0.34020 0.09350
H41 H -0.24320 -0.39240 0.01540
H42 H -0.55930 -0.49020 0.02420
H43 H -0.3127(47) 0.2739(32) 0.4996(5)
H44 H -0.3561(28) 0.2849(27) 0.4398(20)
H45 H -0.2456(18) 0.2093(5) 0.4518(25)
H46 H -0.4770(5) 0.1626(81) 0.5310(19)
H47 H -0.5220(31) 0.01870 0.5065(32)
H48 H -0.5315(25) 0.1624(81) 0.4734(14)
H49 H -0.3263(46) 0.0257(37) 0.5464(4)
H50 H -0.2464(11) -0.0226(57) 0.5010(16)
H51 H -0.3533(34) -0.1086(20) 0.5102(19)
H52 H 0.02230 -0.11410 0.29760
H53 H 0.00080 0.00060 0.25220
H54 H 0.13480 -0.24240 0.24140
H55 H 0.17520 -0.08240 0.24200
H56 H 0.09820 -0.04170 0.15870
H57 H 0.17420 -0.17590 0.15440
H58 H 0.00770 -0.21480 0.10890
H59 H 0.02760 -0.32990 0.15440
H60 H -0.5047(39) -0.3528(51) -0.1129(3)
H61 H -0.4744(26) -0.2501(6) -0.0647(24)
H62 H -0.5648(13) -0.3662(45) -0.0575(21)
H63 H -0.3195(12) -0.4266(62) -0.1211(1)
H64 H -0.2538(12) -0.4873(39) -0.0716(18)
H65 H -0.2865(25) -0.3243(23) -0.0732(19)
H66 H -0.4711(49) -0.6148(20) -0.1072(5)
H67 H -0.5161(31) -0.6326(27) -0.0484(19)
H68 H -0.3980(19) -0.6801(7) -0.0612(25)
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
Br1 C8 1.898 1_555 1_555
Br2 C19 1.893 1_555 1_555
Br3 C30 1.917 1_555 1_555
Br4 C41 1.944 1_555 1_555
Mn1 O1 1.950 1_555 1_555
Mn2 O3 1.870 1_555 1_555
O1 C7 1.254 1_555 1_555
O2 Mn1 1.924 1_555 1_555
N1 Mn1 1.505 1_555 1_555
N2 Mn1 1.963 1_555 1_555
C1 N2 1.470 1_555 1_555
C2 C1 1.472 1_555 1_555
C3 C2 1.569 1_555 1_555
N3 Mn1 1.975 1_555 1_555
C4 C1 1.520 1_555 1_555
C5 C4 1.535 1_555 1_555
C6 C3 1.554 1_555 1_555
C7 C8 1.439 1_555 1_555
C8 C9 1.473 1_555 1_555
C9 C10 1.331 1_555 1_555
C10 C11 1.401 1_555 1_555
C11 C12 1.389 1_555 1_555
C12 C7 1.404 1_555 1_555
C13 N2 1.283 1_555 1_555
C14 C10 1.620 1_555 1_555
C15 C14 1.626 1_555 1_555
C16 C14 1.472 1_555 1_555
C17 C14 1.528 1_555 1_555
C18 O2 1.344 1_555 1_555
C19 C18 1.495 1_555 1_555
C20 C19 1.269 1_555 1_555
C21 C20 1.381 1_555 1_555
C22 C21 1.361 1_555 1_555
C23 C18 1.394 1_555 1_555
C24 N3 1.292 1_555 1_555
C25 C21 1.506 1_555 1_555
C26 C25 1.534 1_555 1_555
C27 C25 1.568 1_555 1_555
C28 C25 1.487 1_555 1_555
C29 C30 1.390 1_555 1_555
C30 C31 1.296 1_555 1_555
C31 C32 1.468 1_555 1_555
C32 C33 1.364 1_555 1_555
C33 C34 1.415 1_555 1_555
C34 C29 1.474 1_555 1_555
C35 C34 1.411 1_555 1_555
C36 C32 1.448 1_555 1_555
C37 C36 1.551 1_555 1_555
C38 C36 1.537 1_555 1_555
C39 C36 1.439 1_555 1_555
C40 C41 1.375 1_555 1_555
C41 C42 1.418 1_555 1_555
C42 C43 1.387 1_555 1_555
C43 C44 1.374 1_555 1_555
C44 C45 1.451 1_555 1_555
C45 C40 1.453 1_555 1_555
C46 C45 1.335 1_555 1_555
C47 C43 1.564 1_555 1_555
C48 C47 1.529 1_555 1_555
C49 C47 1.485 1_555 1_555
C50 C47 1.559 1_555 1_555
O3 C29 1.328 1_555 1_555
O4 Mn2 1.918 1_555 1_555
N4 Mn2 1.510 1_555 1_555
N5 Mn2 1.975 1_555 1_555
C51 N5 1.482 1_555 1_555
C52 C51 1.553 1_555 1_555
C53 C52 1.504 1_555 1_555
N6 Mn2 1.957 1_555 1_555
C54 C51 1.475 1_555 1_555
C55 C54 1.568 1_555 1_555
C56 C53 1.453 1_555 1_555
H1 C9 0.989 1_555 1_555
H2 C11 0.877 1_555 1_555
H3 C13 0.951 1_555 1_555
H4 C1 0.958 1_555 1_555
H5 C4 0.891 1_555 1_555
H6 C24 0.950 1_555 1_555
H7 C22 0.991 1_555 1_555
H8 C20 0.995 1_555 1_555
H9 C15 0.951 1_555 1_555
H10 C15 0.950 1_555 1_555
H11 C15 0.950 1_555 1_555
H12 C16 0.951 1_555 1_555
H13 C16 0.950 1_555 1_555
H14 C16 0.950 1_555 1_555
H15 C17 0.948 1_555 1_555
H16 C17 0.950 1_555 1_555
H17 C17 0.950 1_555 1_555
H18 C2 0.939 1_555 1_555
H19 C2 1.002 1_555 1_555
H20 C3 0.909 1_555 1_555
H21 C3 0.953 1_555 1_555
H22 C6 0.916 1_555 1_555
H23 C6 0.971 1_555 1_555
H24 C5 0.919 1_555 1_555
H25 C5 0.950 1_555 1_555
H26 C26 0.950 1_555 1_555
H27 C26 0.949 1_555 1_555
H28 C26 0.951 1_555 1_555
H29 C27 0.949 1_555 1_555
H30 C27 0.949 1_555 1_555
H31 C27 0.950 1_555 1_555
H32 C28 0.950 1_555 1_555
H33 C28 0.950 1_555 1_555
H34 C28 0.950 1_555 1_555
H35 C31 0.911 1_555 1_555
H36 C33 1.013 1_555 1_555
H37 C35 0.950 1_555 1_555
H38 C51 0.957 1_555 1_555
H39 C54 0.975 1_555 1_555
H40 C46 0.951 1_555 1_555
H41 C44 0.916 1_555 1_555
H42 C42 0.931 1_555 1_555
H43 C37 0.952 1_555 1_555
H44 C37 0.950 1_555 1_555
H45 C37 0.949 1_555 1_555
H46 C38 0.951 1_555 1_555
H47 C38 0.950 1_555 1_555
H48 C38 0.950 1_555 1_555
H49 C39 0.950 1_555 1_555
H50 C39 0.950 1_555 1_555
H51 C39 0.950 1_555 1_555
H52 C52 0.950 1_555 1_555
H53 C52 0.920 1_555 1_555
H54 C53 0.976 1_555 1_555
H55 C53 0.958 1_555 1_555
H56 C56 0.987 1_555 1_555
H57 C56 0.928 1_555 1_555
H58 C55 1.005 1_555 1_555
H59 C55 0.923 1_555 1_555
H60 C48 0.948 1_555 1_555
H61 C48 0.951 1_555 1_555
H62 C48 0.950 1_555 1_555
H63 C49 0.949 1_555 1_555
H64 C49 0.950 1_555 1_555
H65 C49 0.949 1_555 1_555
H66 C50 0.951 1_555 1_555
H67 C50 0.949 1_555 1_555
H68 C50 0.950 1_555 1_555
N3 C4 1.515 1_555 1_555
C5 C6 1.536 1_555 1_555
C12 C13 1.487 1_555 1_555
C22 C23 1.392 1_555 1_555
C23 C24 1.537 1_555 1_555
C35 N5 1.249 1_555 1_555
C40 O4 1.269 1_555 1_555
C46 N6 1.295 1_555 1_555
N6 C54 1.482 1_555 1_555
C55 C56 1.470 1_555 1_555
#END

data_CSD_CIF_GOTTOY
_audit_creation_date 1999-09-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GOTTOY
_database_code_depnum_ccdc_archive 'CCDC 114644'
_chemical_formula_sum 'C24 H28 Mn1 N3 O4'
_chemical_formula_moiety
;
C24 H28 Mn1 N3 O4
;
_journal_coden_Cambridge 411
_journal_volume 30
_journal_year 1997
_journal_page_first 364
_journal_name_full 'Acc.Chem.Res. '
loop_
_publ_author_name
"J.Du Bois"
"C.S.Tomooka"
"J.Hong"
"E.M.Carreira"
_chemical_name_systematic
;
bis(4-Isopropyl-2-(2-hydroxyphenyl)-1,3-oxazoline-N,O')-nitrido-manganese(v)
;
_cell_volume   2385.674
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.329
_exptl_crystal_description 'trapezoidal fragment'
_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 0.0372
_refine_ls_wR_factor_gt 0.0372
_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 11.424(3)
_cell_length_b 18.232(5)
_cell_length_c 12.125(3)
_cell_angle_alpha 90
_cell_angle_beta 109.15(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.20
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
Mn1 Mn 0.11842(8) 0.34711(5) -0.25700(8)
O1 O 0.1586(4) 0.4014(3) -0.1155(4)
O2 O -0.2009(4) 0.4700(3) -0.3048(4)
O3 O 0.1220(3) 0.3628(2) -0.4096(4)
O4 O 0.4783(4) 0.2854(3) -0.2209(4)
N1 N -0.0412(4) 0.4029(3) -0.3137(4)
N2 N 0.0690(4) 0.2734(3) -0.2432(5)
N3 N 0.2986(4) 0.3231(3) -0.2063(4)
C1 C 0.0852(6) 0.4315(3) -0.0652(6)
C2 C 0.1318(7) 0.4471(4) 0.0546(6)
H1 H 0.2067(66) 0.4367(10) 0.0924(33)
C3 C 0.0584(7) 0.4791(4) 0.1128(7)
H2 H 0.0891(29) 0.4884(9) 0.1856(65)
C4 C -0.0625(8) 0.4959(4) 0.0545(7)
H3 H -0.1128(44) 0.5157(18) 0.0947(35)
C5 C -0.1102(7) 0.4834(4) -0.0639(7)
H4 H -0.1798(68) 0.4947(12) -0.0982(34)
C6 C -0.0390(6) 0.4513(3) -0.1249(5)
C7 C -0.0888(6) 0.4387(3) -0.2481(6)
C8 C -0.2288(7) 0.4543(4) -0.4279(6)
H5 H -0.2295(7) 0.5011(22) -0.4731(23)
H6 H -0.3128(40) 0.4298(12) -0.4606(17)
C9 C -0.1266(5) 0.4030(4) -0.4360(6)
H7 H -0.0855(29) 0.4252(16) -0.4845(35)
C10 C 0.2012(5) 0.3414(4) -0.4611(5)
C11 C 0.1706(6) 0.3510(4) -0.5815(5)
H8 H 0.0840(57) 0.3728(15) -0.6289(32)
C12 C 0.2511(7) 0.3325(4) -0.6389(6)
H9 H 0.2292(20) 0.3391(7) -0.7128(62)
C13 C 0.3668(8) 0.3034(5) -0.5814(8)
H10 H 0.4246(50) 0.2911(12) -0.6238(38)
C14 C 0.3986(6) 0.2924(4) -0.4628(7)
H11 H 0.4692(61) 0.2734(17) -0.4263(33)
C15 C 0.3197(6) 0.3112(4) -0.3999(6)
C16 C 0.3594(5) 0.3067(3) -0.2747(6)
C17 C 0.5012(6) 0.2911(4) -0.0969(6)
H12 H 0.5611(34) 0.3246(19) -0.0649(19)
H13 H 0.5258(15) 0.2473(24) -0.0618(21)
C18 C 0.3772(5) 0.3151(4) -0.0816(6)
H14 H 0.3888(9) 0.3680(35) -0.0392(28)
C19 C -0.1683(6) 0.3257(4) -0.4821(6)
H15 H -0.0887(56) 0.2960(21) -0.4788(6)
C20 C -0.2477(7) 0.3317(5) -0.6094(6)
H16 H -0.2620(48) 0.2859(23) -0.6418(22)
H17 H -0.2075(32) 0.3596(31) -0.6485(23)
H18 H -0.3216(44) 0.3534(32) -0.6147(7)
C21 C -0.2316(7) 0.2847(5) -0.4087(7)
H19 H -0.2374(50) 0.2355(23) -0.4285(38)
H20 H -0.3101(42) 0.3036(24) -0.4223(40)
H21 H -0.1859(38) 0.2899(28) -0.3306(37)
C22 C 0.3249(7) 0.2610(4) -0.0148(6)
H22 H 0.2521(63) 0.2763(14) -0.0202(8)
C23 C 0.4026(8) 0.2637(6) 0.1150(7)
H23 H 0.4034(49) 0.3164(27) 0.1455(21)
H24 H 0.4918(46) 0.2474(35) 0.1253(11)
H25 H 0.3647(40) 0.2291(31) 0.1611(25)
C24 C 0.3101(8) 0.1835(5) -0.0624(8)
H26 H 0.2671(54) 0.1847(5) -0.1484(39)
H27 H 0.2602(53) 0.1542(17) -0.0246(43)
H28 H 0.3933(37) 0.1605(16) -0.0456(48)
Mn2 Mn 0.75736(8) 0.09660(5) 0.20476(8)
O5 O 0.8540(4) 0.0575(2) 0.3505(4)
O6 O 1.1094(4) 0.1680(3) 0.2292(5)
O7 O 0.7047(4) 0.0759(2) 0.0434(4)
O8 O 0.4544(4) -0.0356(3) 0.1720(5)
N4 N 0.9129(5) 0.1318(3) 0.1816(5)
N5 N 0.7058(5) 0.1704(3) 0.2237(5)
N6 N 0.6250(5) 0.0334(3) 0.2243(5)
C25 C 0.9598(7) 0.0828(4) 0.4212(6)
C26 C 0.9892(8) 0.0654(5) 0.5397(7)
H29 H 0.9305(50) 0.0347(26) 0.5670(24)
C27 C 1.0992(9) 0.0903(6) 0.6193(8)
H30 H 1.1171(20) 0.0799(13) 0.6960(82)
C28 C 1.1822(10) 0.1312(6) 0.5824(9)
H31 H 1.2706(81) 0.1512(19) 0.6480(59)
C29 C 1.1573(7) 0.1470(4) 0.4681(8)
H32 H 1.2168(56) 0.1755(27) 0.4433(25)
C30 C 1.0461(6) 0.1228(4) 0.3841(6)
C31 C 1.0183(6) 0.1401(4) 0.2629(6)
C32 C 1.0632(6) 0.1762(5) 0.1043(7)
H33 H 1.1070(22) 0.1373(19) 0.0627(22)
H34 H 1.0801(11) 0.2312(27) 0.0792(15)
C33 C 0.9222(6) 0.1611(4) 0.0696(6)
H35 H 0.8991(18) 0.1244(28) 0.0115(43)
C34 C 0.6002(6) 0.0485(4) -0.0250(6)
C35 C 0.5731(7) 0.0545(5) -0.1465(6)
H36 H 0.6379(46) 0.082(2) -0.1807(25)
C36 C 0.4655(8) 0.0259(6) -0.2223(7)
H37 H 0.4493(18) 0.0294(7) -0.3051(83)
C37 C 0.3802(8) -0.0079(5) -0.1802(8)
H38 H 0.3063(73) -0.0260(18) -0.2323(51)
C38 C 0.4036(6) -0.0149(4) -0.0631(7)
H39 H 0.3532(52) -0.0358(22) -0.0391(26)
C39 C 0.5126(6) 0.0131(4) 0.0167(6)
C40 C 0.5348(6) 0.0055(3) 0.1395(6)
C41 C 0.4890(6) -0.0328(4) 0.2970(7)
H40 H 0.4997(8) -0.0804(25) 0.3290(18)
H41 H 0.4282(33) -0.0082(13) 0.3200(14)
C42 C 0.6125(6) 0.0100(4) 0.3369(6)
H42 H 0.6856(49) -0.0270(24) 0.3787(28)
C43 C 0.8399(7) 0.2285(5) 0.0292(6)
H43 H 0.7688(69) 0.2166(13) 0.0226(9)
C44 C 0.8766(7) 0.2919(4) 0.1171(8)
H44 H 0.8162(38) 0.3259(23) 0.0986(31)
H45 H 0.9475(45) 0.3123(23) 0.1148(37)
H46 H 0.8877(52) 0.2748(10) 0.1893(37)
C45 C 0.8416(8) 0.2515(5) -0.0894(7)
H47 H 0.7942(65) 0.2889(35) -0.1129(34)
H48 H 0.8157(71) 0.2160(26) -0.1378(34)
H49 H 0.9160(47) 0.2627(43) -0.0852(16)
C46 C 0.6166(8) 0.0736(4) 0.4184(6)
H50 H 0.6978(61) 0.1007(21) 0.4321(12)
C47 C 0.6156(9) 0.0425(6) 0.5372(7)
H51 H 0.6165(57) 0.0886(21) 0.5977(34)
H52 H 0.6992(49) 0.0075(32) 0.5758(32)
H53 H 0.5305(49) 0.0088(32) 0.5233(11)
C48 C 0.5126(9) 0.1279(4) 0.3741(8)
H54 H 0.5174(39) 0.1499(31) 0.3080(47)
H55 H 0.5187(38) 0.1627(27) 0.4300(38)
H56 H 0.4384(39) 0.1041(14) 0.3575(58)
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
Mn1 O1 1.902 1_555 1_555
O1 C1 1.308 1_555 1_555
O2 C7 1.364 1_555 1_555
O3 Mn1 1.886 1_555 1_555
O4 C16 1.356 1_555 1_555
N1 Mn1 2.002 1_555 1_555
N2 Mn1 1.488 1_555 1_555
N3 Mn1 1.994 1_555 1_555
C1 C2 1.402 1_555 1_555
C2 H1 0.849 1_555 1_555
C3 C2 1.389 1_555 1_555
H2 C3 0.853 1_555 1_555
C4 C3 1.364 1_555 1_555
H3 C4 0.939 1_555 1_555
C5 C4 1.377 1_555 1_555
H4 C5 0.794 1_555 1_555
C6 C1 1.412 1_555 1_555
C7 N1 1.280 1_555 1_555
C8 O2 1.449 1_555 1_555
H5 C8 1.013 1_555 1_555
H6 C8 1.014 1_555 1_555
C9 N1 1.484 1_555 1_555
H7 C9 0.955 1_555 1_555
C10 O3 1.316 1_555 1_555
C11 C10 1.396 1_555 1_555
H8 C11 1.046 1_555 1_555
C12 C11 1.365 1_555 1_555
H9 C12 0.856 1_555 1_555
C13 C12 1.382 1_555 1_555
H10 C13 0.987 1_555 1_555
C14 C13 1.377 1_555 1_555
H11 C14 0.856 1_555 1_555
C15 C10 1.424 1_555 1_555
C16 N3 1.280 1_555 1_555
C17 O4 1.443 1_555 1_555
H12 C17 0.904 1_555 1_555
H13 C17 0.905 1_555 1_555
C18 N3 1.491 1_555 1_555
H14 C18 1.080 1_555 1_555
C19 C9 1.533 1_555 1_555
H15 C19 1.048 1_555 1_555
C20 C19 1.516 1_555 1_555
H16 C20 0.914 1_555 1_555
H17 C20 0.915 1_555 1_555
H18 C20 0.915 1_555 1_555
C21 C19 1.515 1_555 1_555
H19 C21 0.925 1_555 1_555
H20 C21 0.924 1_555 1_555
H21 C21 0.924 1_555 1_555
C22 C18 1.518 1_555 1_555
H22 C22 0.859 1_555 1_555
C23 C22 1.533 1_555 1_555
H23 C23 1.029 1_555 1_555
H24 C23 1.029 1_555 1_555
H25 C23 1.028 1_555 1_555
C24 C22 1.515 1_555 1_555
H26 C24 0.997 1_555 1_555
H27 C24 0.996 1_555 1_555
H28 C24 0.997 1_555 1_555
Mn2 O5 1.889 1_555 1_555
O5 C25 1.315 1_555 1_555
O6 C31 1.337 1_555 1_555
O7 Mn2 1.887 1_555 1_555
O8 C40 1.341 1_555 1_555
N4 Mn2 1.994 1_555 1_555
N5 Mn2 1.516 1_555 1_555
N6 Mn2 1.976 1_555 1_555
C25 C26 1.400 1_555 1_555
C26 H29 1.009 1_555 1_555
C27 C26 1.386 1_555 1_555
H30 C27 0.904 1_555 1_555
C28 C27 1.391 1_555 1_555
H31 C28 1.122 1_555 1_555
C29 C28 1.351 1_555 1_555
H32 C29 0.978 1_555 1_555
C30 C25 1.413 1_555 1_555
C31 N4 1.291 1_555 1_555
C32 O6 1.439 1_555 1_555
H33 C32 1.083 1_555 1_555
H34 C32 1.084 1_555 1_555
C33 N4 1.495 1_555 1_555
H35 C33 0.944 1_555 1_555
C34 O7 1.309 1_555 1_555
C35 C34 1.407 1_555 1_555
H36 C35 1.083 1_555 1_555
C36 C35 1.373 1_555 1_555
H37 C36 0.961 1_555 1_555
C37 C36 1.384 1_555 1_555
H38 C37 0.933 1_555 1_555
C38 C37 1.362 1_555 1_555
H39 C38 0.819 1_555 1_555
C39 C34 1.416 1_555 1_555
C40 N6 1.297 1_555 1_555
C41 O8 1.436 1_555 1_555
H40 C41 0.942 1_555 1_555
H41 C41 0.943 1_555 1_555
C42 N6 1.481 1_555 1_555
H42 C42 1.064 1_555 1_555
C43 C33 1.527 1_555 1_555
H43 C43 0.819 1_555 1_555
C44 C43 1.534 1_555 1_555
H44 C44 0.900 1_555 1_555
H45 C44 0.900 1_555 1_555
H46 C44 0.898 1_555 1_555
C45 C43 1.504 1_555 1_555
H47 C45 0.859 1_555 1_555
H48 C45 0.858 1_555 1_555
H49 C45 0.859 1_555 1_555
C46 C42 1.514 1_555 1_555
H50 C46 1.015 1_555 1_555
C47 C46 1.552 1_555 1_555
H51 C47 1.113 1_555 1_555
H52 C47 1.116 1_555 1_555
H53 C47 1.115 1_555 1_555
C48 C46 1.504 1_555 1_555
H54 C48 0.914 1_555 1_555
H55 C48 0.914 1_555 1_555
H56 C48 0.914 1_555 1_555
C5 C6 1.395 1_555 1_555
C6 C7 1.432 1_555 1_555
C8 C9 1.524 1_555 1_555
C14 C15 1.401 1_555 1_555
C15 C16 1.437 1_555 1_555
C17 C18 1.551 1_555 1_555
C29 C30 1.413 1_555 1_555
C30 C31 1.433 1_555 1_555
C32 C33 1.550 1_555 1_555
C38 C39 1.399 1_555 1_555
C39 C40 1.433 1_555 1_555
C41 C42 1.545 1_555 1_555
#END

data_CSD_CIF_GUGBER
_audit_creation_date 2015-04-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUGBER
_database_code_depnum_ccdc_archive 'CCDC 1036710'
_chemical_formula_sum 'C91 H91 B2 Mn1 N10'
_chemical_formula_moiety
;
C41 H48 Mn1 N9 2+,2(C24 H20 B1 1-),C2 H3 N1
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 3562
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Henning Kropp"
"A.Scheurer"
"F.W.Heinemann"
"J.Bendix"
"K.Meyer"
_chemical_name_systematic
;
(nitrido)-(acetonitrile)-(N,N,N-tris(2-(3-(2,6-dimethylphenyl)-2,3-dihydro-1H-
imidazol-1-yl-2-ylidene)ethyl)amine)-manganese bis(tetraphenylborate) 
acetonitrile solvate
;
_cell_volume   7332.640
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.269
_exptl_special_details
;
Air-sensitive, Moisture-sensitive, Heat-sensitive, Oxygen-sensitive

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'acetonitrile, diethylether, tetrahydrofuran'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0456
_refine_ls_wR_factor_gt 0.0456
_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 14.6907(10)
_cell_length_b 16.9358(13)
_cell_length_c 29.684(2)
_cell_angle_alpha 90
_cell_angle_beta 96.849(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
Mn 1.61
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.712346(18) 0.759982(16) 0.873614(9)
N1 N 0.7688(1) 0.67327(9) 0.93837(5)
N2 N 0.92086(10) 0.76882(9) 0.89317(5)
N3 N 0.86857(10) 0.87858(9) 0.86517(5)
N4 N 0.72372(10) 0.58698(9) 0.84771(5)
N5 N 0.77486(10) 0.65533(9) 0.79569(5)
N6 N 0.55955(10) 0.69665(9) 0.92717(5)
N7 N 0.50542(10) 0.73166(9) 0.86007(5)
N8 N 0.67861(10) 0.80694(9) 0.83107(5)
N9 N 0.68222(10) 0.84399(9) 0.91832(5)
C1 C 0.86561(13) 0.69348(11) 0.95509(6)
H1 H 0.88940 0.65490 0.97870
H2 H 0.86740 0.74640 0.96930
C2 C 0.92709(13) 0.69340(11) 0.91779(7)
H3 H 0.99130 0.68430 0.93110
H4 H 0.90900 0.64980 0.89640
C3 C 0.84136(12) 0.80539(10) 0.87827(6)
C4 C 0.99601(12) 0.81620(11) 0.88878(6)
H5 H 1.05860 0.80280 0.89680
C5 C 0.96339(12) 0.88462(12) 0.87103(6)
H6 H 0.99850 0.92900 0.86380
C6 C 0.76459(13) 0.58593(11) 0.93012(6)
H7 H 0.74950 0.55940 0.95800
H8 H 0.82610 0.56750 0.92430
C7 C 0.69540(13) 0.56065(11) 0.89089(6)
H9 H 0.68960 0.50240 0.89080
H10 H 0.63470 0.58340 0.89470
C8 C 0.74247(12) 0.66300(11) 0.83688(6)
C9 C 0.74285(13) 0.53424(12) 0.81467(7)
H11 H 0.73550 0.47850 0.81510
C10 C 0.77384(13) 0.57727(12) 0.78186(7)
H12 H 0.79180 0.55780 0.75420
C11 C 0.71357(13) 0.69288(12) 0.97563(6)
H13 H 0.71470 0.75080 0.98000
H14 H 0.74300 0.66850 1.00400
C12 C 0.61547(14) 0.66626(12) 0.96798(6)
H15 H 0.61480 0.60790 0.96650
H16 H 0.58550 0.68170 0.99480
C13 C 0.58633(12) 0.71992(10) 0.88666(6)
C14 C 0.46486(13) 0.69331(11) 0.92507(7)
H17 H 0.43050 0.67820 0.94880
C15 C 0.43137(13) 0.71527(12) 0.88335(7)
H18 H 0.36840 0.71900 0.87170
C16 C 0.81190(12) 0.94918(11) 0.85942(6)
C17 C 0.77016(12) 0.97237(11) 0.81712(6)
C18 C 0.71692(13) 1.04130(12) 0.81490(7)
H19 H 0.68550 1.05730 0.78660
C19 C 0.70930(14) 1.08608(12) 0.85281(7)
H20 H 0.67250 1.13230 0.85050
C20 C 0.75519(14) 1.06400(12) 0.89445(7)
H21 H 0.75090 1.09600 0.92040
C21 C 0.80748(12) 0.99527(11) 0.89842(6)
C22 C 0.78243(14) 0.92798(13) 0.77480(6)
H22 H 0.82020 0.88110 0.78250
H23 H 0.81270 0.96200 0.75440
H24 H 0.72240 0.91170 0.75970
C23 C 0.85799(14) 0.97239(12) 0.94356(6)
H25 H 0.92340 0.98420 0.94380
H26 H 0.85000 0.91580 0.94860
H27 H 0.83350 1.00230 0.96770
C24 C 0.81722(13) 0.71237(11) 0.76827(6)
C25 C 0.76302(13) 0.74948(12) 0.73255(6)
C26 C 0.80701(14) 0.79581(13) 0.70303(6)
H28 H 0.77200 0.82090 0.67810
C27 C 0.90110(15) 0.80568(14) 0.70959(7)
H29 H 0.93000 0.83880 0.68980
C28 C 0.95297(14) 0.76762(13) 0.74474(7)
H30 H 1.01740 0.77570 0.74920
C29 C 0.91298(13) 0.71746(12) 0.77394(6)
C30 C 0.66063(13) 0.74130(13) 0.72656(6)
H31 H 0.64410 0.68600 0.73100
H32 H 0.63630 0.75820 0.69590
H33 H 0.63460 0.77440 0.74890
C31 C 0.97299(13) 0.66677(13) 0.80677(7)
H34 H 1.00360 0.62690 0.79000
H35 H 0.93530 0.64060 0.82740
H36 H 1.01920 0.69980 0.82430
C32 C 0.48702(12) 0.75931(12) 0.81375(6)
C33 C 0.47223(13) 0.70258(13) 0.77948(7)
C34 C 0.44199(14) 0.72961(16) 0.73590(7)
H37 H 0.43090 0.69260 0.71180
C35 C 0.42790(15) 0.80851(17) 0.72707(8)
H38 H 0.40740 0.82550 0.69710
C36 C 0.44332(15) 0.86294(15) 0.76145(8)
H39 H 0.43420 0.91740 0.75480
C37 C 0.47215(13) 0.83962(13) 0.80591(7)
C38 C 0.48770(15) 0.61610(13) 0.78890(8)
H40 H 0.43920 0.59580 0.80580
H41 H 0.54740 0.60860 0.80690
H42 H 0.48650 0.58750 0.76010
C39 C 0.48618(15) 0.89958(13) 0.84324(8)
H43 H 0.55080 0.91520 0.84790
H44 H 0.46880 0.87670 0.87130
H45 H 0.44810 0.94600 0.83490
C40 C 0.65120(13) 0.89616(11) 0.93540(6)
C41 C 0.61059(15) 0.96322(12) 0.95629(7)
H46 H 0.58500 1.00000 0.93260
H47 H 0.65780 0.99010 0.97690
H48 H 0.56170 0.94460 0.97340
B1 B 0.22495(14) 0.54031(12) 0.91082(7)
C42 C 0.12091(12) 0.50305(10) 0.90908(6)
C43 C 0.08265(12) 0.47768(10) 0.94767(6)
H49 H 0.11870 0.48120 0.97640
C44 C -0.00604(12) 0.44745(11) 0.94577(6)
H50 H -0.02950 0.43200 0.97290
C45 C -0.05995(12) 0.43987(11) 0.90460(6)
H51 H -0.12040 0.41920 0.90310
C46 C -0.02411(13) 0.46303(12) 0.86548(7)
H52 H -0.05990 0.45780 0.83680
C47 C 0.06375(13) 0.49378(12) 0.86813(6)
H53 H 0.08640 0.50940 0.84080
C48 C 0.29737(12) 0.47286(11) 0.89766(6)
C49 C 0.28588(13) 0.39235(11) 0.90541(6)
H54 H 0.23100 0.37530 0.91640
C50 C 0.35121(13) 0.33611(11) 0.89772(7)
H55 H 0.34080 0.28210 0.90400
C51 C 0.43119(13) 0.35830(11) 0.88100(7)
H56 H 0.47580 0.32000 0.87550
C52 C 0.44520(13) 0.43729(11) 0.87245(7)
H57 H 0.49960 0.45360 0.86070
C53 C 0.38016(13) 0.49274(11) 0.88090(6)
H58 H 0.39190 0.54670 0.87510
C54 C 0.22085(11) 0.61293(11) 0.87363(6)
C55 C 0.23147(12) 0.59853(11) 0.82784(6)
H59 H 0.23990 0.54560 0.81850
C56 C 0.23018(13) 0.65799(12) 0.79572(7)
H60 H 0.23780 0.64530 0.76520
C57 C 0.21778(13) 0.73600(12) 0.80799(7)
H61 H 0.21840 0.77720 0.78630
C58 C 0.20445(12) 0.75276(11) 0.85232(7)
H62 H 0.19420 0.80570 0.86110
C59 C 0.20598(12) 0.69213(11) 0.88408(6)
H63 H 0.19650 0.70510 0.91430
C60 C 0.26140(12) 0.57212(11) 0.96235(6)
C61 C 0.34904(13) 0.55459(11) 0.98458(6)
H64 H 0.38830 0.52180 0.96950
C62 C 0.38122(14) 0.58281(12) 1.02761(7)
H65 H 0.44140 0.56980 1.04090
C63 C 0.32580(14) 0.62969(12) 1.05103(6)
H66 H 0.34750 0.64950 1.08030
C64 C 0.23782(14) 0.64725(11) 1.03095(6)
H67 H 0.19840 0.67850 1.04680
C65 C 0.20736(13) 0.61939(11) 0.98781(6)
H68 H 0.14710 0.63290 0.97480
B2 B 0.78748(14) 0.55648(12) 0.59799(7)
C66 C 0.84334(13) 0.53049(11) 0.64741(6)
C67 C 0.92503(13) 0.56711(12) 0.66626(6)
H69 H 0.94620 0.61190 0.65130
C68 C 0.97616(14) 0.54079(12) 0.70575(7)
H70 H 1.03150 0.56710 0.71680
C69 C 0.94733(14) 0.47694(12) 0.72895(7)
H71 H 0.98260 0.45830 0.75570
C70 C 0.86574(15) 0.44048(12) 0.71245(7)
H72 H 0.84390 0.39720 0.72850
C71 C 0.81552(14) 0.46665(11) 0.67264(6)
H73 H 0.76000 0.44020 0.66210
C72 C 0.76008(12) 0.47357(10) 0.56955(6)
C73 C 0.66897(13) 0.44681(11) 0.56168(6)
H74 H 0.62230 0.47840 0.57210
C74 C 0.64377(13) 0.37664(11) 0.53955(7)
H75 H 0.58120 0.36110 0.53560
C75 C 0.70884(14) 0.32895(11) 0.52314(6)
H76 H 0.69170 0.28190 0.50690
C76 C 0.79959(14) 0.35204(11) 0.53115(6)
H77 H 0.84580 0.31990 0.52080
C77 C 0.82404(13) 0.42158(11) 0.55416(6)
H78 H 0.88730 0.43470 0.55980
C78 C 0.85478(12) 0.61830(11) 0.57461(6)
C79 C 0.92092(13) 0.59743(11) 0.54682(6)
H79 H 0.92210 0.54450 0.53620
C80 C 0.98554(13) 0.65073(12) 0.53380(7)
H80 H 1.02940 0.63370 0.51480
C81 C 0.98575(13) 0.72825(12) 0.54849(7)
H81 H 1.03020 0.76450 0.54020
C82 C 0.92011(13) 0.75206(11) 0.57538(7)
H82 H 0.91870 0.80530 0.58530
C83 C 0.85640(13) 0.69832(11) 0.58786(7)
H83 H 0.81180 0.71620 0.60620
C84 C 0.68928(12) 0.6002(1) 0.60141(6)
C85 C 0.64308(13) 0.63521(11) 0.56217(7)
H84 H 0.67530 0.64170 0.53650
C86 C 0.55304(14) 0.66064(12) 0.55911(8)
H85 H 0.52470 0.68350 0.53170
C87 C 0.50433(14) 0.65274(12) 0.59596(8)
H86 H 0.44210 0.66910 0.59400
C88 C 0.54762(14) 0.62064(13) 0.63564(8)
H87 H 0.51530 0.61560 0.66140
C89 C 0.63859(13) 0.59557(12) 0.63814(7)
H88 H 0.66710 0.57450 0.66600
N10 N 0.76761(17) 0.32815(15) 0.84129(9)
C90 C 0.82028(17) 0.27928(15) 0.83975(8)
C91 C 0.88866(15) 0.21782(15) 0.83819(8)
H89 H 0.94910 0.24200 0.83740
H90 H 0.87330 0.18560 0.81090
H91 H 0.88980 0.18440 0.86520
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
Mn1 N8 1.524 1_555 1_555
N1 C1 1.489 1_555 1_555
N2 C2 1.469 1_555 1_555
N3 C3 1.373 1_555 1_555
N4 C7 1.464 1_555 1_555
N5 C8 1.370 1_555 1_555
N6 C12 1.473 1_555 1_555
N7 C13 1.361 1_555 1_555
N9 Mn1 2.030 1_555 1_555
C1 H1 0.991 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.510 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.989 1_555 1_555
C3 Mn1 2.035 1_555 1_555
C4 N2 1.383 1_555 1_555
H5 C4 0.949 1_555 1_555
C5 N3 1.387 1_555 1_555
H6 C5 0.950 1_555 1_555
C6 N1 1.499 1_555 1_555
H7 C6 0.990 1_555 1_555
H8 C6 0.990 1_555 1_555
C7 C6 1.513 1_555 1_555
H9 C7 0.990 1_555 1_555
H10 C7 0.990 1_555 1_555
C8 Mn1 2.049 1_555 1_555
C9 N4 1.380 1_555 1_555
H11 C9 0.950 1_555 1_555
C10 N5 1.384 1_555 1_555
H12 C10 0.951 1_555 1_555
C11 N1 1.485 1_555 1_555
H13 C11 0.989 1_555 1_555
H14 C11 0.990 1_555 1_555
C12 C11 1.501 1_555 1_555
H15 C12 0.989 1_555 1_555
H16 C12 0.990 1_555 1_555
C13 Mn1 2.051 1_555 1_555
C14 N6 1.386 1_555 1_555
H17 C14 0.949 1_555 1_555
C15 N7 1.385 1_555 1_555
H18 C15 0.950 1_555 1_555
C16 N3 1.455 1_555 1_555
C17 C16 1.387 1_555 1_555
C18 C17 1.402 1_555 1_555
H19 C18 0.949 1_555 1_555
C19 C18 1.373 1_555 1_555
H20 C19 0.949 1_555 1_555
C20 C19 1.387 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.404 1_555 1_555
C22 C17 1.493 1_555 1_555
H22 C22 0.980 1_555 1_555
H23 C22 0.980 1_555 1_555
H24 C22 0.980 1_555 1_555
C23 C21 1.503 1_555 1_555
H25 C23 0.981 1_555 1_555
H26 C23 0.979 1_555 1_555
H27 C23 0.980 1_555 1_555
C24 N5 1.450 1_555 1_555
C25 C24 1.397 1_555 1_555
C26 C25 1.391 1_555 1_555
H28 C26 0.950 1_555 1_555
C27 C26 1.383 1_555 1_555
H29 C27 0.948 1_555 1_555
C28 C27 1.377 1_555 1_555
H30 C28 0.950 1_555 1_555
C29 C24 1.399 1_555 1_555
C30 C25 1.500 1_555 1_555
H31 C30 0.980 1_555 1_555
H32 C30 0.980 1_555 1_555
H33 C30 0.980 1_555 1_555
C31 C29 1.503 1_555 1_555
H34 C31 0.979 1_555 1_555
H35 C31 0.979 1_555 1_555
H36 C31 0.980 1_555 1_555
C32 N7 1.447 1_555 1_555
C33 C32 1.397 1_555 1_555
C34 C33 1.394 1_555 1_555
H37 C34 0.950 1_555 1_555
C35 C34 1.373 1_555 1_555
H38 C35 0.949 1_555 1_555
C36 C35 1.374 1_555 1_555
H39 C36 0.949 1_555 1_555
C37 C32 1.393 1_555 1_555
C38 C33 1.503 1_555 1_555
H40 C38 0.981 1_555 1_555
H41 C38 0.979 1_555 1_555
H42 C38 0.981 1_555 1_555
C39 C37 1.499 1_555 1_555
H43 C39 0.979 1_555 1_555
H44 C39 0.980 1_555 1_555
H45 C39 0.979 1_555 1_555
C40 N9 1.140 1_555 1_555
C41 C40 1.456 1_555 1_555
H46 C41 0.980 1_555 1_555
H47 C41 0.980 1_555 1_555
H48 C41 0.980 1_555 1_555
B1 C42 1.649 1_555 1_555
C42 C43 1.402 1_555 1_555
C43 H49 0.951 1_555 1_555
C44 C43 1.395 1_555 1_555
H50 C44 0.950 1_555 1_555
C45 C44 1.381 1_555 1_555
H51 C45 0.951 1_555 1_555
C46 C45 1.388 1_555 1_555
H52 C46 0.950 1_555 1_555
C47 C42 1.401 1_555 1_555
H53 C47 0.950 1_555 1_555
C48 B1 1.640 1_555 1_555
C49 C48 1.396 1_555 1_555
H54 C49 0.950 1_555 1_555
C50 C49 1.390 1_555 1_555
H55 C50 0.950 1_555 1_555
C51 C50 1.381 1_555 1_555
H56 C51 0.950 1_555 1_555
C52 C51 1.382 1_555 1_555
H57 C52 0.950 1_555 1_555
C53 C48 1.409 1_555 1_555
H58 C53 0.950 1_555 1_555
C54 B1 1.649 1_555 1_555
C55 C54 1.408 1_555 1_555
H59 C55 0.951 1_555 1_555
C56 C55 1.385 1_555 1_555
H60 C56 0.951 1_555 1_555
C57 C56 1.388 1_555 1_555
H61 C57 0.950 1_555 1_555
C58 C57 1.383 1_555 1_555
H62 C58 0.951 1_555 1_555
C59 C54 1.400 1_555 1_555
H63 C59 0.950 1_555 1_555
C60 B1 1.650 1_555 1_555
C61 C60 1.407 1_555 1_555
H64 C61 0.950 1_555 1_555
C62 C61 1.393 1_555 1_555
H65 C62 0.950 1_555 1_555
C63 C62 1.383 1_555 1_555
H66 C63 0.950 1_555 1_555
C64 C63 1.389 1_555 1_555
H67 C64 0.950 1_555 1_555
C65 C60 1.409 1_555 1_555
H68 C65 0.951 1_555 1_555
B2 C66 1.653 1_555 1_555
C66 C67 1.406 1_555 1_555
C67 H69 0.950 1_555 1_555
C68 C67 1.388 1_555 1_555
H70 C68 0.951 1_555 1_555
C69 C68 1.376 1_555 1_555
H71 C69 0.949 1_555 1_555
C70 C69 1.385 1_555 1_555
H72 C70 0.951 1_555 1_555
C71 C66 1.404 1_555 1_555
H73 C71 0.950 1_555 1_555
C72 B2 1.663 1_555 1_555
C73 C72 1.406 1_555 1_555
H74 C73 0.950 1_555 1_555
C74 C73 1.387 1_555 1_555
H75 C74 0.950 1_555 1_555
C75 C74 1.384 1_555 1_555
H76 C75 0.950 1_555 1_555
C76 C75 1.382 1_555 1_555
H77 C76 0.949 1_555 1_555
C77 C72 1.403 1_555 1_555
H78 C77 0.951 1_555 1_555
C78 B2 1.649 1_555 1_555
C79 C78 1.393 1_555 1_555
H79 C79 0.951 1_555 1_555
C80 C79 1.397 1_555 1_555
H80 C80 0.950 1_555 1_555
C81 C80 1.383 1_555 1_555
H81 C81 0.950 1_555 1_555
C82 C81 1.383 1_555 1_555
H82 C82 0.950 1_555 1_555
C83 C78 1.411 1_555 1_555
H83 C83 0.950 1_555 1_555
C84 B2 1.635 1_555 1_555
C85 C84 1.407 1_555 1_555
H84 C85 0.950 1_555 1_555
C86 C85 1.384 1_555 1_555
H85 C86 0.951 1_555 1_555
C87 C86 1.383 1_555 1_555
H86 C87 0.950 1_555 1_555
C88 C87 1.382 1_555 1_555
H87 C88 0.951 1_555 1_555
C89 C84 1.394 1_555 1_555
H88 C89 0.951 1_555 1_555
N10 C90 1.138 1_555 1_555
C90 C91 1.451 1_555 1_555
C91 H89 0.981 1_555 1_555
H90 C91 0.980 1_555 1_555
H91 C91 0.980 1_555 1_555
N2 C3 1.349 1_555 1_555
N4 C8 1.363 1_555 1_555
N6 C13 1.367 1_555 1_555
C4 C5 1.338 1_555 1_555
C9 C10 1.339 1_555 1_555
C14 C15 1.330 1_555 1_555
C20 C21 1.392 1_555 1_555
C28 C29 1.393 1_555 1_555
C36 C37 1.394 1_555 1_555
C46 C47 1.385 1_555 1_555
C52 C53 1.384 1_555 1_555
C58 C59 1.392 1_555 1_555
C64 C65 1.388 1_555 1_555
C70 C71 1.389 1_555 1_555
C76 C77 1.387 1_555 1_555
C82 C83 1.387 1_555 1_555
C88 C89 1.396 1_555 1_555
#END

data_CSD_CIF_GUGBIV
_audit_creation_date 2015-04-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUGBIV
_database_code_depnum_ccdc_archive 'CCDC 1036711'
_chemical_formula_sum 'C101 H112.5 B2 Mn1 N11 O1.25'
_chemical_formula_moiety
;
C44 H54 Mn1 N9 2+,2(C24 H20 B1 1-),2(C2 H3 N1),1.25(C4 H10 O1)
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 3562
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Henning Kropp"
"A.Scheurer"
"F.W.Heinemann"
"J.Bendix"
"K.Meyer"
_chemical_name_systematic
;
(N,N,N-tris(2-(3-(2,6-dimethylphenyl)-2,3-dihydro-1H-imidazol-1-yl-2-ylidene)e
thyl)amine)-(nitrido)-(acetonitrile)-manganese bis(tetraphenylborate) 
acetonitrile diethyl ether solvate
;
_cell_volume   4269.275
_exptl_crystal_colour 'pink'
_exptl_crystal_density_diffrn 1.227
_exptl_special_details
;
Air-sensitive, Moisture-sensitive

;
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'acetonitrile/ diethylether'
_diffrn_ambient_temperature 100
_refine_special_details
;
C301,C302,C304,C305,O303 and C321,C322,C324,C325,O323 disordered over two 
sites with occupancies 0.660:0.340.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0636
_refine_ls_wR_factor_gt 0.0636
_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 13.822(2)
_cell_length_b 14.127(3)
_cell_length_c 22.862(4)
_cell_angle_alpha 74.167(3)
_cell_angle_beta 85.082(3)
_cell_angle_gamma 84.965(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
Mn 1.61
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
Mn1 Mn 0.75162(3) 0.70793(3) 0.722245(18)
N1 N 0.79582(17) 0.88165(17) 0.67699(11)
N2 N 0.89954(17) 0.73720(17) 0.61004(10)
N3 N 0.91112(16) 0.58797(16) 0.66486(10)
N4 N 0.91950(17) 0.76682(17) 0.78043(11)
N5 N 0.82488(17) 0.68686(17) 0.85214(10)
N6 N 0.61741(18) 0.85196(17) 0.77598(12)
N7 N 0.54025(16) 0.72762(17) 0.77524(11)
N8 N 0.72923(16) 0.60185(17) 0.75334(10)
N9 N 0.65831(17) 0.71365(17) 0.60051(11)
C1 C 0.8029(2) 0.8987(2) 0.61014(13)
H1 H 0.80620 0.97030 0.59100
H2 H 0.74290 0.87810 0.59780
C2 C 0.8888(2) 0.8453(2) 0.58593(13)
H3 H 0.88600 0.86070 0.54120
H4 H 0.94840 0.87260 0.59390
C3 C 0.86752(19) 0.67826(19) 0.66500(12)
C4 C 0.9614(2) 0.6853(2) 0.57727(13)
H5 H 0.99250 0.71100 0.53810
C5 C 0.9688(2) 0.5921(2) 0.61138(12)
H6 H 1.00640 0.53870 0.60110
C6 C 0.8876(2) 0.9101(2) 0.69588(14)
H7 H 0.87050 0.94680 0.72690
H8 H 0.92000 0.95530 0.66010
C7 C 0.9590(2) 0.8247(2) 0.72154(13)
H9 H 0.97110 0.78250 0.69310
H10 H 1.02160 0.84970 0.72650
C8 C 0.83519(19) 0.71977(19) 0.79004(12)
C9 C 0.9598(2) 0.7637(2) 0.83401(14)
H11 H 1.01790 0.79190 0.83810
C10 C 0.9012(2) 0.7131(2) 0.87916(15)
H12 H 0.91000 0.69800 0.92160
C11 C 0.7159(2) 0.9508(2) 0.69154(16)
H13 H 0.65860 0.94730 0.66930
H14 H 0.73700 1.01890 0.67720
C12 C 0.6868(2) 0.9284(2) 0.75875(16)
H15 H 0.74530 0.90610 0.78230
H16 H 0.65720 0.98900 0.76860
C13 C 0.6289(2) 0.7670(2) 0.75915(13)
C14 C 0.5251(2) 0.8657(2) 0.80232(15)
H17 H 0.50070 0.92010 0.81750
C15 C 0.4771(2) 0.7877(2) 0.80226(15)
H18 H 0.41200 0.77560 0.81780
C16 C 0.91051(19) 0.49463(19) 0.71071(12)
C17 C 0.8396(2) 0.4299(2) 0.71108(12)
C18 C 0.8502(2) 0.3354(2) 0.75015(13)
H19 H 0.80210 0.29020 0.75240
C19 C 0.9286(2) 0.3061(2) 0.78552(13)
H20 H 0.93510 0.24100 0.81130
C20 C 0.9984(2) 0.3723(2) 0.78334(14)
H21 H 1.05270 0.35160 0.80770
C21 C 0.9903(2) 0.4676(2) 0.74652(12)
C22 C 0.7569(2) 0.4587(2) 0.66970(13)
H22 H 0.70010 0.48350 0.69120
H23 H 0.74040 0.40100 0.65760
H24 H 0.77640 0.51030 0.63340
C23 C 1.0656(2) 0.5392(2) 0.74499(15)
H25 H 1.11740 0.50580 0.77150
H26 H 1.03510 0.59470 0.75930
H27 H 1.09330 0.56350 0.70320
C24 C 0.7533(2) 0.6277(2) 0.89246(12)
C25 C 0.6841(2) 0.6739(2) 0.92558(14)
C26 C 0.6228(2) 0.6130(3) 0.96978(15)
H28 H 0.57240 0.64220 0.99150
C27 C 0.6348(3) 0.5120(3) 0.98199(15)
H29 H 0.59350 0.47200 1.01240
C28 C 0.7063(2) 0.4688(3) 0.95045(14)
H30 H 0.71450 0.39890 0.95980
C29 C 0.7671(2) 0.5255(2) 0.90494(13)
C30 C 0.6777(3) 0.7821(3) 0.91951(17)
H31 H 0.70780 0.79450 0.95380
H32 H 0.60930 0.80690 0.91960
H33 H 0.71200 0.81590 0.88120
C31 C 0.8456(2) 0.4767(2) 0.87138(14)
H34 H 0.86170 0.40950 0.89600
H35 H 0.90370 0.51450 0.86380
H36 H 0.82270 0.47430 0.83250
C32 C 0.5032(2) 0.6538(2) 0.75153(14)
C33 C 0.4571(2) 0.6890(3) 0.69704(16)
C34 C 0.4192(3) 0.6196(4) 0.67416(18)
H37 H 0.38820 0.64070 0.63680
C35 C 0.4256(3) 0.5210(3) 0.7045(2)
H38 H 0.40060 0.47460 0.68740
C36 C 0.4678(3) 0.4894(3) 0.75900(19)
H39 H 0.47040 0.42130 0.77980
C37 C 0.5070(2) 0.5555(2) 0.78463(15)
C38 C 0.4461(3) 0.7970(3) 0.66577(17)
H40 H 0.40250 0.83040 0.69110
H41 H 0.41870 0.80660 0.62630
H42 H 0.51000 0.82460 0.65950
C39 C 0.5484(3) 0.5204(3) 0.84527(16)
H43 H 0.50200 0.48020 0.87430
H44 H 0.56120 0.57730 0.85960
H45 H 0.60940 0.48070 0.84200
C40 C 0.6851(2) 0.71635(19) 0.64647(13)
C41 C 0.6387(2) 0.7117(2) 0.53844(13)
C42 C 0.6273(3) 0.6046(2) 0.53996(15)
H46 H 0.68900 0.56580 0.54980
H47 H 0.60940 0.60130 0.50000
H48 H 0.57620 0.57780 0.57100
C43 C 0.7255(2) 0.7541(2) 0.49695(14)
H49 H 0.73160 0.82190 0.49870
H50 H 0.71590 0.75390 0.45500
H51 H 0.78500 0.71380 0.51050
C44 C 0.5453(3) 0.7751(3) 0.52029(16)
H52 H 0.49040 0.74600 0.54720
H53 H 0.53390 0.77840 0.47810
H54 H 0.55160 0.84180 0.52400
B1 B 0.2056(2) 0.7399(2) 0.46570(14)
C45 C 0.1877(2) 0.6282(2) 0.51000(13)
C46 C 0.13326(19) 0.5617(2) 0.49300(12)
H55 H 0.10090 0.58410 0.45620
C47 C 0.1243(2) 0.4649(2) 0.52723(13)
H56 H 0.08660 0.42300 0.51360
C48 C 0.1703(2) 0.4291(2) 0.58130(14)
H57 H 0.16460 0.36300 0.60510
C49 C 0.2244(2) 0.4917(3) 0.59948(15)
H58 H 0.25650 0.46870 0.63630
C50 C 0.2327(2) 0.5885(2) 0.56473(14)
H59 H 0.27080 0.62960 0.57880
C51 C 0.2412(2) 0.8119(2) 0.50429(13)
C52 C 0.1945(2) 0.8174(3) 0.56071(14)
H60 H 0.14620 0.77260 0.57900
C53 C 0.2160(3) 0.8851(3) 0.59048(16)
H61 H 0.18250 0.88630 0.62830
C54 C 0.2862(3) 0.9510(2) 0.56538(16)
H62 H 0.30040 0.99850 0.58530
C55 C 0.3357(3) 0.9469(2) 0.51053(16)
H63 H 0.38500 0.99100 0.49310
C56 C 0.3131(2) 0.8781(2) 0.48104(14)
H64 H 0.34810 0.87610 0.44370
C57 C 0.2925(2) 0.7268(2) 0.41415(13)
C58 C 0.3754(2) 0.6641(2) 0.43025(14)
H65 H 0.37970 0.62660 0.47140
C59 C 0.4521(2) 0.6544(2) 0.38819(15)
H66 H 0.50680 0.61010 0.40090
C60 C 0.4490(2) 0.7087(3) 0.32821(15)
H67 H 0.50160 0.70280 0.29960
C61 C 0.3687(3) 0.7718(2) 0.31034(15)
H68 H 0.36550 0.80940 0.26910
C62 C 0.2920(2) 0.7805(2) 0.35272(13)
H69 H 0.23740 0.82450 0.33950
C63 C 0.1050(2) 0.7917(2) 0.43324(12)
C64 C 0.0682(2) 0.7583(2) 0.38724(13)
H70 H 0.10390 0.70670 0.37390
C65 C -0.0183(2) 0.7979(2) 0.36073(14)
H71 H -0.04010 0.77320 0.32980
C66 C -0.0729(2) 0.8727(2) 0.37890(14)
H72 H -0.13280 0.89870 0.36150
C67 C -0.0383(2) 0.9090(2) 0.42299(13)
H73 H -0.07430 0.96120 0.43570
C68 C 0.0490(2) 0.8694(2) 0.44882(12)
H74 H 0.07150 0.89650 0.47850
B2 B 0.1900(2) 0.9755(2) 0.83409(14)
C69 C 0.0709(2) 0.9937(2) 0.84414(15)
C70 C 0.0120(2) 1.0313(2) 0.79561(18)
H75 H 0.04210 1.04900 0.75550
C71 C -0.0893(3) 1.0444(3) 0.8029(3)
H76 H -0.12580 1.07180 0.76810
C72 C -0.1357(3) 1.0187(4) 0.8584(3)
H77 H -0.20460 1.02710 0.86330
C73 C -0.0816(4) 0.9804(4) 0.9075(3)
H78 H -0.11360 0.96110 0.94700
C74 C 0.0221(3) 0.9686(4) 0.90096(19)
H79 H 0.05810 0.94320 0.93620
C75 C 0.2468(2) 0.9875(2) 0.89158(12)
C76 C 0.2144(3) 1.0589(3) 0.92243(14)
H80 H 0.15470 1.09620 0.91240
C77 C 0.2665(3) 1.0769(3) 0.96719(16)
H81 H 0.24170 1.12570 0.98710
C78 C 0.3531(3) 1.0254(3) 0.98299(15)
H82 H 0.38830 1.03750 1.01380
C79 C 0.3884(3) 0.9549(3) 0.95302(16)
H83 H 0.44880 0.91880 0.96300
C80 C 0.3354(2) 0.9371(3) 0.90821(13)
H84 H 0.36100 0.88860 0.88830
C81 C 0.23244(19) 1.0619(2) 0.77625(12)
C82 C 0.1943(2) 1.1601(2) 0.76613(14)
H85 H 0.14000 1.17460 0.79140
C83 C 0.2329(2) 1.2369(2) 0.72067(15)
H86 H 0.20470 1.30230 0.71540
C84 C 0.3118(2) 1.2188(2) 0.68316(14)
H87 H 0.33750 1.27090 0.65150
C85 C 0.3529(2) 1.1236(2) 0.69235(13)
H88 H 0.40820 1.11030 0.66740
C86 C 0.3138(2) 1.0468(2) 0.73796(12)
H89 H 0.34330 0.98190 0.74330
C87 C 0.20887(19) 0.8641(2) 0.82456(12)
C88 C 0.20942(19) 0.8452(2) 0.76742(13)
H90 H 0.20110 0.89930 0.73250
C89 C 0.2216(2) 0.7503(2) 0.76007(15)
H91 H 0.22180 0.74050 0.72060
C90 C 0.2336(2) 0.6703(2) 0.81027(18)
H92 H 0.24390 0.60530 0.80550
C91 C 0.2303(3) 0.6862(3) 0.86773(17)
H93 H 0.23670 0.63190 0.90270
C92 C 0.2179(2) 0.7807(2) 0.87393(14)
H94 H 0.21530 0.78970 0.91370
N10 N 0.4605(4) 0.7262(3) 0.0667(2)
C93 C 0.3797(4) 0.7566(3) 0.0724(2)
C94 C 0.2812(3) 0.7950(3) 0.0812(2)
H95 H 0.28080 0.84770 0.10160
H96 H 0.24250 0.74200 0.10640
H97 H 0.25310 0.82140 0.04160
N11 N 0.4106(3) 0.9272(3) 0.15276(16)
C95 C 0.4852(3) 0.8805(3) 0.15720(16)
C96 C 0.5776(2) 0.8208(3) 0.16377(16)
H98 H 0.57560 0.76700 0.14450
H99 H 0.58830 0.79330 0.20710
H100 H 0.63080 0.86220 0.14400
C97 C 0.7375(5) 0.6193(5) 0.1001(3)
H101 H 0.69540 0.56570 0.11980
H102 H 0.70040 0.67160 0.07160
H103 H 0.76110 0.64590 0.13120
C98 C 0.8244(5) 0.5795(5) 0.0653(3)
H104 H 0.86470 0.53110 0.09490
H105 H 0.79990 0.54450 0.03810
O1 O 0.8821(4) 0.6524(4) 0.0309(2)
C99 C 0.9347(7) 0.6939(7) 0.0625(4)
H106 H 0.96790 0.64080 0.09340
H107 H 0.88970 0.73290 0.08440
C100 C 1.0106(8) 0.7605(9) 0.0249(6)
H108 H 1.06650 0.75710 0.04920
H109 H 0.98240 0.82860 0.01290
H110 H 1.03200 0.73890 -0.01160
C101? C 0.733(2) 0.625(3) 0.1420(15)
H111? H 0.67520 0.59390 0.13630
H112? H 0.71400 0.67320 0.16550
H113? H 0.77990 0.57480 0.16400
C102? C 0.780(2) 0.679(3) 0.0785(13)
H114? H 0.78550 0.63510 0.05110
H115? H 0.73950 0.73900 0.05980
O2? O 0.8715(18) 0.7042(18) 0.0862(10)
C103? C 0.927(2) 0.764(3) 0.0375(13)
H116? H 0.88450 0.82110 0.01600
H117? H 0.95030 0.72560 0.00810
C104? C 1.016(2) 0.802(3) 0.0609(16)
H118? H 1.07290 0.79980 0.03260
H119? H 1.02990 0.75960 0.10140
H120? H 1.00030 0.86980 0.06330
C105? C 1.0595(13) 0.6810(14) -0.0001(8)
H121? H 1.03490 0.74230 -0.02820
H122? H 1.11120 0.64850 -0.02140
H123? H 1.08570 0.69600 0.03460
C106? C 0.9673(11) 0.605(1) 0.0252(6)
H124? H 0.90550 0.63740 0.00830
H125? H 0.95900 0.58750 0.07020
O3? O 1.00000 0.50000 0.00000
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
Mn1 N8 1.520 1_555 1_555
N1 C1 1.477 1_555 1_555
N2 C2 1.474 1_555 1_555
N3 C3 1.363 1_555 1_555
N4 C7 1.460 1_555 1_555
N5 C8 1.367 1_555 1_555
N6 C12 1.458 1_555 1_555
N7 C13 1.370 1_555 1_555
N9 C40 1.155 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.498 1_555 1_555
H3 C2 0.989 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 Mn1 2.068 1_555 1_555
C4 N2 1.382 1_555 1_555
H5 C4 0.950 1_555 1_555
C5 N3 1.391 1_555 1_555
H6 C5 0.949 1_555 1_555
C6 N1 1.495 1_555 1_555
H7 C6 0.989 1_555 1_555
H8 C6 0.990 1_555 1_555
C7 C6 1.509 1_555 1_555
H9 C7 0.991 1_555 1_555
H10 C7 0.989 1_555 1_555
C8 Mn1 2.061 1_555 1_555
C9 N4 1.377 1_555 1_555
H11 C9 0.950 1_555 1_555
C10 N5 1.392 1_555 1_555
H12 C10 0.951 1_555 1_555
C11 N1 1.487 1_555 1_555
H13 C11 0.989 1_555 1_555
H14 C11 0.989 1_555 1_555
C12 C11 1.508 1_555 1_555
H15 C12 0.990 1_555 1_555
H16 C12 0.989 1_555 1_555
C13 Mn1 2.043 1_555 1_555
C14 N6 1.384 1_555 1_555
H17 C14 0.951 1_555 1_555
C15 N7 1.388 1_555 1_555
H18 C15 0.951 1_555 1_555
C16 N3 1.444 1_555 1_555
C17 C16 1.396 1_555 1_555
C18 C17 1.392 1_555 1_555
H19 C18 0.950 1_555 1_555
C19 C18 1.374 1_555 1_555
H20 C19 0.949 1_555 1_555
C20 C19 1.390 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.394 1_555 1_555
C22 C17 1.504 1_555 1_555
H22 C22 0.980 1_555 1_555
H23 C22 0.980 1_555 1_555
H24 C22 0.979 1_555 1_555
C23 C21 1.506 1_555 1_555
H25 C23 0.981 1_555 1_555
H26 C23 0.979 1_555 1_555
H27 C23 0.979 1_555 1_555
C24 N5 1.448 1_555 1_555
C25 C24 1.396 1_555 1_555
C26 C25 1.409 1_555 1_555
H28 C26 0.951 1_555 1_555
C27 C26 1.375 1_555 1_555
H29 C27 0.950 1_555 1_555
C28 C27 1.372 1_555 1_555
H30 C28 0.950 1_555 1_555
C29 C24 1.392 1_555 1_555
C30 C25 1.492 1_555 1_555
H31 C30 0.981 1_555 1_555
H32 C30 0.979 1_555 1_555
H33 C30 0.980 1_555 1_555
C31 C29 1.502 1_555 1_555
H34 C31 0.980 1_555 1_555
H35 C31 0.980 1_555 1_555
H36 C31 0.979 1_555 1_555
C32 N7 1.447 1_555 1_555
C33 C32 1.396 1_555 1_555
C34 C33 1.388 1_555 1_555
H37 C34 0.950 1_555 1_555
C35 C34 1.375 1_555 1_555
H38 C35 0.951 1_555 1_555
C36 C35 1.367 1_555 1_555
H39 C36 0.949 1_555 1_555
C37 C32 1.387 1_555 1_555
C38 C33 1.498 1_555 1_555
H40 C38 0.980 1_555 1_555
H41 C38 0.979 1_555 1_555
H42 C38 0.980 1_555 1_555
C39 C37 1.485 1_555 1_555
H43 C39 0.980 1_555 1_555
H44 C39 0.982 1_555 1_555
H45 C39 0.980 1_555 1_555
C40 Mn1 2.001 1_555 1_555
C41 N9 1.475 1_555 1_555
C42 C41 1.526 1_555 1_555
H46 C42 0.981 1_555 1_555
H47 C42 0.981 1_555 1_555
H48 C42 0.980 1_555 1_555
C43 C41 1.523 1_555 1_555
H49 C43 0.981 1_555 1_555
H50 C43 0.980 1_555 1_555
H51 C43 0.981 1_555 1_555
C44 C41 1.525 1_555 1_555
H52 C44 0.980 1_555 1_555
H53 C44 0.979 1_555 1_555
H54 C44 0.981 1_555 1_555
B1 C45 1.652 1_555 1_555
C45 C46 1.405 1_555 1_555
C46 H55 0.950 1_555 1_555
C47 C46 1.388 1_555 1_555
H56 C47 0.950 1_555 1_555
C48 C47 1.388 1_555 1_555
H57 C48 0.950 1_555 1_555
C49 C48 1.373 1_555 1_555
H58 C49 0.949 1_555 1_555
C50 C45 1.399 1_555 1_555
H59 C50 0.950 1_555 1_555
C51 B1 1.645 1_555 1_555
C52 C51 1.411 1_555 1_555
H60 C52 0.950 1_555 1_555
C53 C52 1.381 1_555 1_555
H61 C53 0.949 1_555 1_555
C54 C53 1.382 1_555 1_555
H62 C54 0.949 1_555 1_555
C55 C54 1.389 1_555 1_555
H63 C55 0.951 1_555 1_555
C56 C51 1.395 1_555 1_555
H64 C56 0.951 1_555 1_555
C57 B1 1.644 1_555 1_555
C58 C57 1.396 1_555 1_555
H65 C58 0.949 1_555 1_555
C59 C58 1.392 1_555 1_555
H66 C59 0.950 1_555 1_555
C60 C59 1.379 1_555 1_555
H67 C60 0.949 1_555 1_555
C61 C60 1.378 1_555 1_555
H68 C61 0.950 1_555 1_555
C62 C57 1.403 1_555 1_555
H69 C62 0.949 1_555 1_555
C63 B1 1.650 1_555 1_555
C64 C63 1.411 1_555 1_555
H70 C64 0.949 1_555 1_555
C65 C64 1.390 1_555 1_555
H71 C65 0.950 1_555 1_555
C66 C65 1.380 1_555 1_555
H72 C66 0.950 1_555 1_555
C67 C66 1.384 1_555 1_555
H73 C67 0.951 1_555 1_555
C68 C63 1.396 1_555 1_555
H74 C68 0.950 1_555 1_555
B2 C69 1.650 1_555 1_555
C69 C70 1.390 1_555 1_555
C70 H75 0.951 1_555 1_555
C71 C70 1.398 1_555 1_555
H76 C71 0.951 1_555 1_555
C72 C71 1.343 1_555 1_555
H77 C72 0.950 1_555 1_555
C73 C72 1.361 1_555 1_555
H78 C73 0.951 1_555 1_555
C74 C69 1.382 1_555 1_555
H79 C74 0.951 1_555 1_555
C75 B2 1.641 1_555 1_555
C76 C75 1.404 1_555 1_555
H80 C76 0.949 1_555 1_555
C77 C76 1.390 1_555 1_555
H81 C77 0.950 1_555 1_555
C78 C77 1.368 1_555 1_555
H82 C78 0.949 1_555 1_555
C79 C78 1.389 1_555 1_555
H83 C79 0.951 1_555 1_555
C80 C75 1.389 1_555 1_555
H84 C80 0.950 1_555 1_555
C81 B2 1.641 1_555 1_555
C82 C81 1.405 1_555 1_555
H85 C82 0.950 1_555 1_555
C83 C82 1.390 1_555 1_555
H86 C83 0.951 1_555 1_555
C84 C83 1.379 1_555 1_555
H87 C84 0.950 1_555 1_555
C85 C84 1.381 1_555 1_555
H88 C85 0.950 1_555 1_555
C86 C81 1.403 1_555 1_555
H89 C86 0.951 1_555 1_555
C87 B2 1.642 1_555 1_555
C88 C87 1.402 1_555 1_555
H90 C88 0.950 1_555 1_555
C89 C88 1.390 1_555 1_555
H91 C89 0.949 1_555 1_555
C90 C89 1.383 1_555 1_555
H92 C90 0.951 1_555 1_555
C91 C90 1.388 1_555 1_555
H93 C91 0.949 1_555 1_555
C92 C87 1.397 1_555 1_555
H94 C92 0.949 1_555 1_555
N10 C93 1.171 1_555 1_555
C93 C94 1.439 1_555 1_555
C94 H95 0.980 1_555 1_555
H96 C94 0.980 1_555 1_555
H97 C94 0.980 1_555 1_555
N11 C95 1.171 1_555 1_555
C95 C96 1.463 1_555 1_555
C96 H98 0.980 1_555 1_555
H99 C96 0.979 1_555 1_555
H100 C96 0.980 1_555 1_555
C97 H101 0.980 1_555 1_555
H102 C97 0.981 1_555 1_555
H103 C97 0.980 1_555 1_555
C98 C97 1.534 1_555 1_555
H104 C98 0.990 1_555 1_555
H105 C98 0.990 1_555 1_555
O1 C98 1.382 1_555 1_555
C99 O1 1.338 1_555 1_555
H106 C99 0.989 1_555 1_555
H107 C99 0.989 1_555 1_555
C100 C99 1.517 1_555 1_555
H108 C100 0.980 1_555 1_555
H109 C100 0.980 1_555 1_555
H110 C100 0.979 1_555 1_555
N2 C3 1.366 1_555 1_555
N4 C8 1.364 1_555 1_555
N6 C13 1.350 1_555 1_555
C4 C5 1.335 1_555 1_555
C9 C10 1.337 1_555 1_555
C14 C15 1.336 1_555 1_555
C20 C21 1.380 1_555 1_555
C28 C29 1.394 1_555 1_555
C36 C37 1.397 1_555 1_555
C49 C50 1.390 1_555 1_555
C55 C56 1.394 1_555 1_555
C61 C62 1.394 1_555 1_555
C67 C68 1.393 1_555 1_555
C73 C74 1.428 1_555 1_555
C79 C80 1.397 1_555 1_555
C85 C86 1.395 1_555 1_555
C91 C92 1.375 1_555 1_555
#END

data_CSD_CIF_GUGBOB
_audit_creation_date 2015-04-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUGBOB
_database_code_depnum_ccdc_archive 'CCDC 1036712'
_chemical_formula_sum 'C68 H75 B1 Mn1 N9 O2'
_chemical_formula_moiety
;
C40 H45 Mn1 N9 1+,C24 H20 B1 1-,C4 H10 O2
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 3562
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Henning Kropp"
"A.Scheurer"
"F.W.Heinemann"
"J.Bendix"
"K.Meyer"
_chemical_name_systematic
;
(N,N,N-tris(2-(3-(2,6-dimethylphenyl)-2,3-dihydro-1H-imidazol-1-yl-2-ylidene)e
thyl)amine)-(nitrido)-(cyano)-manganese bis(tetraphenylborate) 
1,2-dimethoxyethane solvate
;
_cell_volume   5893.227
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.258
_exptl_special_details
;
Air-sensitive, Moisture-sensitive

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'dimethoxyethane'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0434
_refine_ls_wR_factor_gt 0.0434
_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 21.368(3)
_cell_length_b 13.9810(18)
_cell_length_c 21.408(3)
_cell_angle_alpha 90
_cell_angle_beta 112.860(2)
_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
Mn 1.61
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
Mn1 Mn 0.993992(13) 0.796908(18) 0.778982(13)
N1 N 1.08293(8) 0.85164(11) 0.73303(8)
N2 N 0.95136(8) 0.97550(11) 0.68354(8)
N3 N 0.86695(8) 0.91457(11) 0.70029(8)
N4 N 0.99032(8) 0.68894(11) 0.65283(8)
N5 N 0.97980(8) 0.58484(11) 0.72140(8)
N6 N 1.13433(8) 0.70998(11) 0.85997(8)
N7 N 1.07970(8) 0.72925(11) 0.92469(7)
N8 N 0.93987(7) 0.75869(11) 0.80271(7)
N9 N 1.02389(9) 0.99334(12) 0.85660(8)
C1 C 1.07921(10) 0.95779(13) 0.72833(10)
H1 H 1.11840 0.98150 0.71900
H2 H 1.08330 0.98390 0.77280
C2 C 1.0148(1) 0.99558(14) 0.67441(10)
H3 H 1.01930 1.06580 0.67170
H4 H 1.01080 0.96850 0.63030
C3 C 0.93288(9) 0.89530(13) 0.70917(9)
C4 C 0.89900(11) 1.04225(14) 0.66093(10)
H5 H 0.90050 1.10300 0.64170
C5 C 0.84641(11) 1.00502(14) 0.67125(10)
H6 H 0.80340 1.03410 0.66090
C6 C 1.07573(10) 0.81203(13) 0.66574(9)
H7 H 1.10800 0.75830 0.67310
H8 H 1.08820 0.86220 0.64000
C7 C 1.00444(9) 0.77688(13) 0.62361(9)
H9 H 0.97100 0.82660 0.62230
H10 H 1.00010 0.76460 0.57660
C8 C 0.98749(9) 0.68194(13) 0.71523(9)
C9 C 0.98596(11) 0.60078(14) 0.62147(10)
H11 H 0.98750 0.58890 0.57840
C10 C 0.97911(11) 0.53600(14) 0.66432(10)
H12 H 0.97460 0.46890 0.65720
C11 C 1.15201(9) 0.82779(14) 0.78298(10)
H13 H 1.16290 0.86910 0.82340
H14 H 1.18560 0.84120 0.76270
C12 C 1.15788(10) 0.72334(14) 0.80478(10)
H15 H 1.13040 0.68320 0.76560
H16 H 1.20580 0.70260 0.82000
C13 C 1.07363(9) 0.74201(12) 0.85886(9)
C14 C 1.17648(10) 0.67679(14) 0.92343(10)
H17 H 1.22080 0.65100 0.93580
C15 C 1.14224(10) 0.68820(13) 0.96391(10)
H18 H 1.15770 0.67150 1.01050
C16 C 0.81793(9) 0.85120(14) 0.71018(10)
C17 C 0.78208(10) 0.78903(14) 0.65702(10)
C18 C 0.72914(10) 0.73580(15) 0.66275(11)
H19 H 0.70260 0.69510 0.62660
C19 C 0.71497(11) 0.74179(17) 0.72057(12)
H20 H 0.67900 0.70520 0.72390
C20 C 0.75330(11) 0.80118(18) 0.77346(12)
H21 H 0.74440 0.80250 0.81360
C21 C 0.80466(10) 0.85903(16) 0.76918(10)
C22 C 0.80215(10) 0.77727(15) 0.59702(10)
H22 H 0.80110 0.83970 0.57580
H23 H 0.77020 0.73380 0.56400
H24 H 0.84810 0.75070 0.61240
C23 C 0.84436(11) 0.92555(18) 0.82627(11)
H25 H 0.88720 0.89500 0.85490
H26 H 0.81770 0.93980 0.85350
H27 H 0.85400 0.98510 0.80750
C24 C 0.97114(10) 0.52844(12) 0.77463(9)
C25 C 1.02684(10) 0.47518(13) 0.81806(10)
C26 C 1.01506(10) 0.41122(13) 0.86236(10)
H28 H 1.05200 0.37580 0.89340
C27 C 0.95073(11) 0.39804(14) 0.86222(10)
H29 H 0.94390 0.35370 0.89260
C28 C 0.89638(10) 0.44963(13) 0.81763(10)
H30 H 0.85230 0.43980 0.81740
C29 C 0.9053(1) 0.51608(13) 0.77284(9)
C30 C 1.09612(10) 0.47963(14) 0.81500(11)
H31 H 1.13110 0.48060 0.86110
H32 H 1.09960 0.53780 0.79100
H33 H 1.10270 0.42340 0.79080
C31 C 0.84586(10) 0.57168(14) 0.72491(10)
H34 H 0.84680 0.63670 0.74240
H35 H 0.80350 0.54000 0.72080
H36 H 0.84850 0.57460 0.68030
C32 C 1.03820(9) 0.76967(13) 0.95854(9)
C33 C 1.06235(9) 0.85427(13) 0.99643(9)
C34 C 1.02618(10) 0.88950(13) 1.03331(10)
H37 H 1.04160 0.94570 1.05980
C35 C 0.96781(10) 0.84383(14) 1.03211(10)
H38 H 0.94320 0.86960 1.05680
C36 C 0.94576(10) 0.76071(14) 0.99486(10)
H39 H 0.90560 0.73040 0.99380
C37 C 0.98152(10) 0.72047(13) 0.95871(9)
C38 C 1.12477(10) 0.90662(14) 0.99767(10)
H40 H 1.12910 0.96760 1.02160
H41 H 1.12050 0.91880 0.95110
H42 H 1.16510 0.86740 1.02110
C39 C 0.95927(10) 0.62521(14) 0.92463(10)
H43 H 0.98740 0.60840 0.89940
H44 H 0.91160 0.62900 0.89330
H45 H 0.96430 0.57620 0.95900
C40 C 1.01543(9) 0.91894(13) 0.83127(9)
B1 B 0.88539(10) 0.73740(14) 0.37222(10)
C41 C 0.83991(9) 0.64712(13) 0.38189(9)
C42 C 0.82912(9) 0.56272(13) 0.34309(9)
H46 H 0.84710 0.55880 0.30900
C43 C 0.79295(10) 0.48443(14) 0.35271(10)
H47 H 0.78640 0.42920 0.32500
C44 C 0.76657(10) 0.48743(14) 0.40262(10)
H48 H 0.74140 0.43490 0.40890
C45 C 0.77755(10) 0.56836(14) 0.44330(11)
H49 H 0.76090 0.57070 0.47840
C46 C 0.81315(10) 0.64620(14) 0.43243(10)
H50 H 0.81960 0.70100 0.46050
C47 C 0.85448(9) 0.84048(13) 0.38705(9)
C48 C 0.81269(9) 0.90128(13) 0.33508(9)
H51 H 0.80350 0.88430 0.28940
C49 C 0.78412(9) 0.98556(13) 0.3477(1)
H52 H 0.75580 1.02390 0.31090
C50 C 0.79708(9) 1.01315(13) 0.4138(1)
H53 H 0.77760 1.07000 0.42270
C51 C 0.83909(9) 0.95618(13) 0.46689(9)
H54 H 0.84900 0.97460 0.51250
C52 C 0.86657(9) 0.87214(13) 0.45325(9)
H55 H 0.89480 0.83440 0.49040
C53 C 0.96468(9) 0.72407(13) 0.42710(9)
C54 C 1.00917(9) 0.80235(13) 0.45195(9)
H56 H 0.99250 0.86490 0.43740
C55 C 1.07672(9) 0.79184(14) 0.49697(9)
H57 H 1.10490 0.84660 0.51220
C56 C 1.10274(9) 0.70104(14) 0.51956(9)
H58 H 1.14840 0.69350 0.55080
C57 C 1.06089(9) 0.62162(14) 0.49560(9)
H59 H 1.07810 0.55920 0.51000
C58 C 0.99351(9) 0.63372(13) 0.45028(9)
H60 H 0.96600 0.57850 0.43440
C59 C 0.88326(9) 0.74100(12) 0.29449(9)
C60 C 0.94024(10) 0.76261(13) 0.27953(9)
H61 H 0.98370 0.76420 0.31560
C61 C 0.93541(10) 0.78199(13) 0.21343(10)
H62 H 0.97500 0.79800 0.20580
C62 C 0.87313(11) 0.77783(14) 0.15947(10)
H63 H 0.86950 0.79260 0.11490
C63 C 0.81587(10) 0.75171(13) 0.17144(10)
H64 H 0.77310 0.74620 0.13470
C64 C 0.82146(10) 0.73366(13) 0.23728(9)
H65 H 0.78180 0.71550 0.24410
C65 C 0.68260(11) 0.03002(15) 0.54048(11)
H66 H 0.64680 0.03820 0.49520
H67 H 0.66370 -0.00160 0.57020
H68 H 0.71920 -0.00930 0.53730
O1 O 0.70882(7) 0.12107(10) 0.56770(7)
C66 C 0.73957(11) 0.16620(15) 0.52743(10)
H69 H 0.70540 0.17520 0.48080
H70 H 0.77640 0.12510 0.52510
C67 C 0.76834(11) 0.26194(15) 0.55751(11)
H71 H 0.78270 0.29790 0.52550
H72 H 0.73320 0.29980 0.56590
O2 O 0.82481(7) 0.24691(10) 0.61933(8)
C68 C 0.86465(13) 0.33129(18) 0.64312(14)
H73 H 0.88420 0.35060 0.61050
H74 H 0.90130 0.31830 0.68710
H75 H 0.83580 0.38280 0.64810
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
Mn1 N8 1.529 1_555 1_555
N1 C1 1.488 1_555 1_555
N2 C2 1.470 1_555 1_555
N3 C3 1.373 1_555 1_555
N4 C7 1.463 1_555 1_555
N5 C8 1.380 1_555 1_555
N6 C12 1.465 1_555 1_555
N7 C13 1.376 1_555 1_555
N9 C40 1.154 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.991 1_555 1_555
C2 C1 1.507 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 Mn1 2.077 1_555 1_555
C4 N2 1.391 1_555 1_555
H5 C4 0.950 1_555 1_555
C5 N3 1.402 1_555 1_555
H6 C5 0.949 1_555 1_555
C6 N1 1.494 1_555 1_555
H7 C6 0.990 1_555 1_555
H8 C6 0.990 1_555 1_555
C7 C6 1.519 1_555 1_555
H9 C7 0.989 1_555 1_555
H10 C7 0.989 1_555 1_555
C8 Mn1 2.078 1_555 1_555
C9 N4 1.389 1_555 1_555
H11 C9 0.950 1_555 1_555
C10 N5 1.395 1_555 1_555
H12 C10 0.949 1_555 1_555
C11 N1 1.486 1_555 1_555
H13 C11 0.990 1_555 1_555
H14 C11 0.990 1_555 1_555
C12 C11 1.523 1_555 1_555
H15 C12 0.990 1_555 1_555
H16 C12 0.990 1_555 1_555
C13 Mn1 2.037 1_555 1_555
C14 N6 1.386 1_555 1_555
H17 C14 0.950 1_555 1_555
C15 N7 1.396 1_555 1_555
H18 C15 0.950 1_555 1_555
C16 N3 1.449 1_555 1_555
C17 C16 1.400 1_555 1_555
C18 C17 1.399 1_555 1_555
H19 C18 0.950 1_555 1_555
C19 C18 1.386 1_555 1_555
H20 C19 0.949 1_555 1_555
C20 C19 1.386 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.402 1_555 1_555
C22 C17 1.513 1_555 1_555
H22 C22 0.980 1_555 1_555
H23 C22 0.980 1_555 1_555
H24 C22 0.979 1_555 1_555
C23 C21 1.508 1_555 1_555
H25 C23 0.980 1_555 1_555
H26 C23 0.981 1_555 1_555
H27 C23 0.980 1_555 1_555
C24 N5 1.455 1_555 1_555
C25 C24 1.406 1_555 1_555
C26 C25 1.396 1_555 1_555
H28 C26 0.950 1_555 1_555
C27 C26 1.386 1_555 1_555
H29 C27 0.950 1_555 1_555
C28 C27 1.385 1_555 1_555
H30 C28 0.950 1_555 1_555
C29 C24 1.403 1_555 1_555
C30 C25 1.508 1_555 1_555
H31 C30 0.980 1_555 1_555
H32 C30 0.980 1_555 1_555
H33 C30 0.981 1_555 1_555
C31 C29 1.503 1_555 1_555
H34 C31 0.980 1_555 1_555
H35 C31 0.980 1_555 1_555
H36 C31 0.979 1_555 1_555
C32 N7 1.459 1_555 1_555
C33 C32 1.414 1_555 1_555
C34 C33 1.392 1_555 1_555
H37 C34 0.950 1_555 1_555
C35 C34 1.393 1_555 1_555
H38 C35 0.950 1_555 1_555
C36 C35 1.384 1_555 1_555
H39 C36 0.949 1_555 1_555
C37 C32 1.394 1_555 1_555
C38 C33 1.513 1_555 1_555
H40 C38 0.980 1_555 1_555
H41 C38 0.980 1_555 1_555
H42 C38 0.979 1_555 1_555
C39 C37 1.504 1_555 1_555
H43 C39 0.980 1_555 1_555
H44 C39 0.979 1_555 1_555
H45 C39 0.980 1_555 1_555
C40 Mn1 1.994 1_555 1_555
B1 C41 1.654 1_555 1_555
C41 C42 1.410 1_555 1_555
C42 H46 0.949 1_555 1_555
C43 C42 1.401 1_555 1_555
H47 C43 0.950 1_555 1_555
C44 C43 1.389 1_555 1_555
H48 C44 0.950 1_555 1_555
C45 C44 1.391 1_555 1_555
H49 C45 0.949 1_555 1_555
C46 C41 1.407 1_555 1_555
H50 C46 0.950 1_555 1_555
C47 B1 1.666 1_555 1_555
C48 C47 1.409 1_555 1_555
H51 C48 0.950 1_555 1_555
C49 C48 1.401 1_555 1_555
H52 C49 0.951 1_555 1_555
C50 C49 1.387 1_555 1_555
H53 C50 0.950 1_555 1_555
C51 C50 1.393 1_555 1_555
H54 C51 0.951 1_555 1_555
C52 C47 1.409 1_555 1_555
H55 C52 0.950 1_555 1_555
C53 B1 1.655 1_555 1_555
C54 C53 1.411 1_555 1_555
H56 C54 0.950 1_555 1_555
C55 C54 1.398 1_555 1_555
H57 C55 0.950 1_555 1_555
C56 C55 1.395 1_555 1_555
H58 C56 0.950 1_555 1_555
C57 C56 1.393 1_555 1_555
H59 C57 0.951 1_555 1_555
C58 C53 1.408 1_555 1_555
H60 C58 0.950 1_555 1_555
C59 B1 1.648 1_555 1_555
C60 C59 1.407 1_555 1_555
H61 C60 0.950 1_555 1_555
C61 C60 1.405 1_555 1_555
H62 C61 0.949 1_555 1_555
C62 C61 1.384 1_555 1_555
H63 C62 0.950 1_555 1_555
C63 C62 1.393 1_555 1_555
H64 C63 0.949 1_555 1_555
C64 C59 1.413 1_555 1_555
H65 C64 0.949 1_555 1_555
C65 H66 0.981 1_555 1_555
H67 C65 0.981 1_555 1_555
H68 C65 0.980 1_555 1_555
O1 C65 1.421 1_555 1_555
C66 O1 1.419 1_555 1_555
H69 C66 0.990 1_555 1_555
H70 C66 0.991 1_555 1_555
C67 C66 1.509 1_555 1_555
H71 C67 0.990 1_555 1_555
H72 C67 0.990 1_555 1_555
O2 C67 1.418 1_555 1_555
C68 O2 1.428 1_555 1_555
H73 C68 0.981 1_555 1_555
H74 C68 0.980 1_555 1_555
H75 C68 0.980 1_555 1_555
N2 C3 1.372 1_555 1_555
N4 C8 1.364 1_555 1_555
N6 C13 1.364 1_555 1_555
C4 C5 1.332 1_555 1_555
C9 C10 1.337 1_555 1_555
C14 C15 1.343 1_555 1_555
C20 C21 1.395 1_555 1_555
C28 C29 1.400 1_555 1_555
C36 C37 1.400 1_555 1_555
C45 C46 1.398 1_555 1_555
C51 C52 1.394 1_555 1_555
C57 C58 1.399 1_555 1_555
C63 C64 1.391 1_555 1_555
#END

data_CSD_CIF_GUGBUH
_audit_creation_date 2015-04-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUGBUH
_database_code_depnum_ccdc_archive 'CCDC 1036713'
_chemical_formula_sum 'C68 H75 B1 Mn1 N9 O1 S1'
_chemical_formula_moiety
;
C40 H45 Mn1 N9 S1 1+,C24 H20 B1 1-,C4 H10 O1
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 3562
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Henning Kropp"
"A.Scheurer"
"F.W.Heinemann"
"J.Bendix"
"K.Meyer"
_chemical_name_systematic
;
(N,N,N-tris(2-(3-(2,6-dimethylphenyl)-2,3-dihydro-1H-imidazol-1-yl-2-ylidene)e
thyl)amine)-(nitrido)-(isothiocyanato)-manganese bis(tetraphenylborate) 
diethyl ether solvate
;
_cell_volume   5896.600
_exptl_crystal_colour 'pink'
_exptl_crystal_density_diffrn 1.275
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0525
_refine_ls_wR_factor_gt 0.0525
_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 18.115(3)
_cell_length_b 13.6510(9)
_cell_length_c 23.890(4)
_cell_angle_alpha 90
_cell_angle_beta 93.514(16)
_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
Mn 1.61
N 0.68
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
Mn1 Mn 0.218124(17) 0.27711(2) 0.370859(13)
S1 S 0.18031(4) 0.59914(5) 0.43676(3)
N1 N 0.35674(10) 0.32673(14) 0.37037(8)
N2 N 0.24931(10) 0.45300(13) 0.29430(8)
N3 N 0.14545(10) 0.38638(13) 0.26904(8)
N4 N 0.30931(10) 0.16372(14) 0.29045(8)
N5 N 0.24077(10) 0.06209(13) 0.33135(8)
N6 N 0.31435(11) 0.17999(15) 0.46594(8)
N7 N 0.20495(11) 0.20517(14) 0.49147(8)
N8 N 0.13962(10) 0.23715(13) 0.36773(7)
N9 N 0.20395(10) 0.40295(14) 0.41046(8)
C1 C 0.35584(12) 0.43527(17) 0.36917(10)
H1 H 0.40700 0.45940 0.37700
H2 H 0.32580 0.45910 0.39960
C2 C 0.32556(12) 0.47880(17) 0.31464(10)
H3 H 0.32820 0.55100 0.31830
H4 H 0.35900 0.45980 0.28520
C3 C 0.20736(11) 0.37236(16) 0.30389(9)
C4 C 0.21445(13) 0.51413(17) 0.2547(1)
H5 H 0.23330 0.57410 0.24120
C5 C 0.14976(13) 0.47341(16) 0.23906(10)
H6 H 0.11350 0.49880 0.21250
C6 C 0.39871(12) 0.28819(18) 0.32344(10)
H7 H 0.43110 0.23420 0.33770
H8 H 0.43080 0.34090 0.31010
C7 C 0.34984(13) 0.25105(17) 0.27455(10)
H9 H 0.31430 0.30290 0.26200
H10 H 0.38060 0.23510 0.24290
C8 C 0.25697(11) 0.16031(16) 0.32904(9)
C9 C 0.32593(13) 0.07167(18) 0.27023(10)
H11 H 0.36100 0.05660 0.24350
C10 C 0.28286(13) 0.00825(18) 0.29566(11)
H12 H 0.28130 -0.06070 0.29030
C11 C 0.39715(13) 0.29643(19) 0.42365(10)
H13 H 0.38130 0.33810 0.45470
H14 H 0.45090 0.30660 0.42050
C12 C 0.38300(13) 0.18982(19) 0.43722(10)
H15 H 0.37940 0.15110 0.40210
H16 H 0.42480 0.16390 0.46140
C13 C 0.24812(12) 0.21683(16) 0.44693(9)
C14 C 0.31323(15) 0.14586(19) 0.52029(10)
H17 H 0.35320 0.11700 0.54200
C15 C 0.24485(15) 0.16138(19) 0.53627(10)
H18 H 0.22680 0.14550 0.57170
C16 C 0.08187(12) 0.32393(16) 0.25759(9)
C17 C 0.08107(13) 0.26591(16) 0.20954(9)
C18 C 0.01638(14) 0.21505(18) 0.19412(11)
H19 H 0.01380 0.17630 0.16100
C19 C -0.04437(14) 0.2206(2) 0.22665(12)
H20 H -0.08800 0.18480 0.21600
C20 C -0.04165(13) 0.2777(2) 0.27433(12)
H21 H -0.08330 0.27970 0.29660
C21 C 0.02101(12) 0.33284(18) 0.29054(10)
C22 C 0.14788(15) 0.2569(2) 0.17559(11)
H22 H 0.16560 0.32240 0.16630
H23 H 0.13460 0.22080 0.14100
H24 H 0.18700 0.22160 0.19740
C23 C 0.02145(14) 0.4003(2) 0.34050(11)
H25 H 0.04780 0.46080 0.33220
H26 H 0.04640 0.36810 0.37310
H27 H -0.02950 0.41600 0.34870
C24 C 0.18481(12) 0.00970(16) 0.36026(9)
C25 C 0.20616(14) -0.04716(17) 0.40722(10)
C26 C 0.15321(16) -0.10816(18) 0.42879(11)
H28 H 0.16610 -0.14660 0.46110
C27 C 0.08230(17) -0.1139(2) 0.40425(12)
H29 H 0.04680 -0.15550 0.41980
C28 C 0.06329(14) -0.05905(19) 0.35719(11)
H30 H 0.01460 -0.06360 0.34030
C29 C 0.11397(13) 0.00269(16) 0.33403(10)
C30 C 0.28413(15) -0.04999(19) 0.43245(11)
H31 H 0.28480 -0.02890 0.47170
H32 H 0.31510 -0.00600 0.41150
H33 H 0.30330 -0.11700 0.43060
C31 C 0.09282(14) 0.05839(18) 0.28126(10)
H34 H 0.04850 0.02900 0.26260
H35 H 0.13350 0.05570 0.25610
H36 H 0.08270 0.12680 0.29060
C32 C 0.13835(13) 0.26013(18) 0.50093(10)
C33 C 0.14894(14) 0.35132(19) 0.52666(10)
C34 C 0.08607(16) 0.4059(2) 0.53695(11)
H37 H 0.09150 0.46860 0.55400
C35 C 0.01652(16) 0.3704(2) 0.52283(12)
H38 H -0.02570 0.40890 0.52960
C36 C 0.00796(15) 0.2788(2) 0.49880(12)
H39 H -0.04050 0.25470 0.48990
C37 C 0.06885(14) 0.2202(2) 0.48721(10)
C38 C 0.22479(16) 0.3900(2) 0.54399(11)
H40 H 0.22350 0.46170 0.54470
H41 H 0.26010 0.36810 0.51710
H42 H 0.24010 0.36530 0.58140
C39 C 0.05876(17) 0.1197(2) 0.46304(13)
H43 H 0.10250 0.07990 0.47340
H44 H 0.05220 0.12420 0.42210
H45 H 0.01500 0.08930 0.47780
C40 C 0.19275(12) 0.48460(17) 0.42112(10)
B1 B 0.46696(15) 0.76560(19) 0.37303(11)
C41 C 0.50876(13) 0.65874(16) 0.36839(10)
C42 C 0.55528(18) 0.6228(2) 0.41269(12)
H46 H 0.56320 0.66210 0.44530
C43 C 0.59038(18) 0.5324(2) 0.41123(13)
H47 H 0.62110 0.51100 0.44250
C44 C 0.58061(14) 0.47358(18) 0.36439(11)
H48 H 0.60390 0.41130 0.36320
C45 C 0.53644(12) 0.50676(17) 0.31928(10)
H49 H 0.52980 0.46750 0.28650
C46 C 0.50155(12) 0.59734(16) 0.32143(9)
H50 H 0.47160 0.61840 0.28970
C47 C 0.52122(13) 0.85473(16) 0.35467(9)
C48 C 0.59772(13) 0.84636(17) 0.35185(9)
H51 H 0.62020 0.78450 0.35930
C49 C 0.64250(14) 0.92493(19) 0.33853(10)
H52 H 0.69440 0.91580 0.33740
C50 C 0.61187(14) 1.01642(18) 0.32692(10)
H53 H 0.64210 1.07030 0.31780
C51 C 0.53599(14) 1.02715(17) 0.32905(10)
H54 H 0.51380 1.08910 0.32120
C52 C 0.49210(13) 0.94847(17) 0.34243(10)
H55 H 0.44030 0.95820 0.34340
C53 C 0.39177(13) 0.76541(15) 0.33027(9)
C54 C 0.39632(13) 0.77915(17) 0.27236(10)
H56 H 0.44330 0.79210 0.25840
C55 C 0.33485(14) 0.77466(17) 0.23452(10)
H57 H 0.34060 0.78300 0.19560
C56 C 0.26505(14) 0.75793(17) 0.25367(11)
H58 H 0.22280 0.75530 0.22810
C57 C 0.25808(14) 0.74513(18) 0.31054(11)
H59 H 0.21070 0.73450 0.32430
C58 C 0.32045(14) 0.74772(16) 0.34759(10)
H60 H 0.31440 0.73700 0.38630
C59 C 0.44438(13) 0.78127(17) 0.43837(10)
C60 C 0.45454(12) 0.86820(17) 0.46856(10)
H61 H 0.47770 0.92180 0.45130
C61 C 0.43217(13) 0.87975(18) 0.52305(10)
H62 H 0.44050 0.94030 0.54200
C62 C 0.39822(16) 0.8043(2) 0.54939(10)
H63 H 0.38310 0.81200 0.58650
C63 C 0.3863(2) 0.7170(2) 0.52100(12)
H64 H 0.36190 0.66460 0.53840
C64 C 0.40995(18) 0.70557(19) 0.46715(11)
H65 H 0.40260 0.64410 0.44900
C65 C 0.1979(2) 0.9382(3) 0.15576(15)
H66 H 0.19160 1.00510 0.14130
H67 H 0.24620 0.93240 0.17630
H68 H 0.15870 0.92360 0.18100
C66 C 0.1936(3) 0.8666(3) 0.10742(17)
H69 H 0.14860 0.88040 0.08320
H70 H 0.23690 0.87650 0.08470
O1 O 0.19209(16) 0.77145(19) 0.12434(10)
C67 C 0.1879(2) 0.7030(3) 0.08267(15)
H71 H 0.23300 0.70790 0.06140
H72 H 0.14500 0.71870 0.05650
C68 C 0.1807(4) 0.6033(4) 0.1016(2)
H73 H 0.22170 0.58770 0.12880
H74 H 0.18170 0.55880 0.06950
H75 H 0.13370 0.59580 0.11940
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
Mn1 N8 1.521 1_555 1_555
S1 C40 1.627 1_555 1_555
N1 C1 1.482 1_555 1_555
N2 C2 1.478 1_555 1_555
N3 C3 1.369 1_555 1_555
N4 C7 1.462 1_555 1_555
N5 C8 1.374 1_555 1_555
N6 C12 1.463 1_555 1_555
N7 C13 1.368 1_555 1_555
N9 Mn1 1.985 1_555 1_555
C1 H1 0.991 1_555 1_555
H2 C1 0.989 1_555 1_555
C2 C1 1.504 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.991 1_555 1_555
C3 Mn1 2.062 1_555 1_555
C4 N2 1.385 1_555 1_555
H5 C4 0.951 1_555 1_555
C5 N3 1.392 1_555 1_555
H6 C5 0.950 1_555 1_555
C6 N1 1.489 1_555 1_555
H7 C6 0.989 1_555 1_555
H8 C6 0.990 1_555 1_555
C7 C6 1.509 1_555 1_555
H9 C7 0.991 1_555 1_555
H10 C7 0.991 1_555 1_555
C8 Mn1 2.030 1_555 1_555
C9 N4 1.386 1_555 1_555
H11 C9 0.950 1_555 1_555
C10 N5 1.389 1_555 1_555
H12 C10 0.950 1_555 1_555
C11 N1 1.488 1_555 1_555
H13 C11 0.991 1_555 1_555
H14 C11 0.991 1_555 1_555
C12 C11 1.516 1_555 1_555
H15 C12 0.990 1_555 1_555
H16 C12 0.989 1_555 1_555
C13 Mn1 2.038 1_555 1_555
C14 N6 1.381 1_555 1_555
H17 C14 0.950 1_555 1_555
C15 N7 1.389 1_555 1_555
H18 C15 0.951 1_555 1_555
C16 N3 1.446 1_555 1_555
C17 C16 1.394 1_555 1_555
C18 C17 1.392 1_555 1_555
H19 C18 0.951 1_555 1_555
C19 C18 1.388 1_555 1_555
H20 C19 0.951 1_555 1_555
C20 C19 1.379 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.399 1_555 1_555
C22 C17 1.503 1_555 1_555
H22 C22 0.980 1_555 1_555
H23 C22 0.979 1_555 1_555
H24 C22 0.980 1_555 1_555
C23 C21 1.507 1_555 1_555
H25 C23 0.980 1_555 1_555
H26 C23 0.980 1_555 1_555
H27 C23 0.979 1_555 1_555
C24 N5 1.450 1_555 1_555
C25 C24 1.399 1_555 1_555
C26 C25 1.393 1_555 1_555
H28 C26 0.951 1_555 1_555
C27 C26 1.381 1_555 1_555
H29 C27 0.950 1_555 1_555
C28 C27 1.377 1_555 1_555
H30 C28 0.949 1_555 1_555
C29 C24 1.396 1_555 1_555
C30 C25 1.502 1_555 1_555
H31 C30 0.980 1_555 1_555
H32 C30 0.980 1_555 1_555
H33 C30 0.980 1_555 1_555
C31 C29 1.502 1_555 1_555
H34 C31 0.980 1_555 1_555
H35 C31 0.980 1_555 1_555
H36 C31 0.980 1_555 1_555
C32 N7 1.450 1_555 1_555
C33 C32 1.396 1_555 1_555
C34 C33 1.395 1_555 1_555
H37 C34 0.950 1_555 1_555
C35 C34 1.373 1_555 1_555
H38 C35 0.950 1_555 1_555
C36 C35 1.381 1_555 1_555
H39 C36 0.949 1_555 1_555
C37 C32 1.392 1_555 1_555
C38 C33 1.506 1_555 1_555
H40 C38 0.979 1_555 1_555
H41 C38 0.981 1_555 1_555
H42 C38 0.979 1_555 1_555
C39 C37 1.495 1_555 1_555
H43 C39 0.980 1_555 1_555
H44 C39 0.980 1_555 1_555
H45 C39 0.979 1_555 1_555
C40 N9 1.164 1_555 1_555
B1 C41 1.650 1_555 1_555
C41 C42 1.401 1_555 1_555
C42 H46 0.950 1_555 1_555
C43 C42 1.390 1_555 1_555
H47 C43 0.950 1_555 1_555
C44 C43 1.380 1_555 1_555
H48 C44 0.950 1_555 1_555
C45 C44 1.379 1_555 1_555
H49 C45 0.950 1_555 1_555
C46 C41 1.400 1_555 1_555
H50 C46 0.949 1_555 1_555
C47 B1 1.641 1_555 1_555
C48 C47 1.396 1_555 1_555
H51 C48 0.950 1_555 1_555
C49 C48 1.393 1_555 1_555
H52 C49 0.950 1_555 1_555
C50 C49 1.388 1_555 1_555
H53 C50 0.950 1_555 1_555
C51 C50 1.386 1_555 1_555
H54 C51 0.950 1_555 1_555
C52 C47 1.408 1_555 1_555
H55 C52 0.949 1_555 1_555
C53 B1 1.652 1_555 1_555
C54 C53 1.404 1_555 1_555
H56 C54 0.949 1_555 1_555
C55 C54 1.392 1_555 1_555
H57 C55 0.949 1_555 1_555
C56 C55 1.390 1_555 1_555
H58 C56 0.950 1_555 1_555
C57 C56 1.383 1_555 1_555
H59 C57 0.949 1_555 1_555
C58 C53 1.402 1_555 1_555
H60 C58 0.949 1_555 1_555
C59 B1 1.652 1_555 1_555
C60 C59 1.395 1_555 1_555
H61 C60 0.950 1_555 1_555
C61 C60 1.396 1_555 1_555
H62 C61 0.950 1_555 1_555
C62 C61 1.372 1_555 1_555
H63 C62 0.950 1_555 1_555
C63 C62 1.382 1_555 1_555
H64 C63 0.950 1_555 1_555
C64 C59 1.408 1_555 1_555
H65 C64 0.950 1_555 1_555
C65 H66 0.981 1_555 1_555
H67 C65 0.980 1_555 1_555
H68 C65 0.980 1_555 1_555
C66 C65 1.511 1_555 1_555
H69 C66 0.988 1_555 1_555
H70 C66 0.990 1_555 1_555
O1 C66 1.361 1_555 1_555
C67 O1 1.364 1_555 1_555
H71 C67 0.990 1_555 1_555
H72 C67 0.991 1_555 1_555
C68 C67 1.443 1_555 1_555
H73 C68 0.980 1_555 1_555
H74 C68 0.979 1_555 1_555
H75 C68 0.980 1_555 1_555
N2 C3 1.365 1_555 1_555
N4 C8 1.363 1_555 1_555
N6 C13 1.353 1_555 1_555
C4 C5 1.330 1_555 1_555
C9 C10 1.336 1_555 1_555
C14 C15 1.335 1_555 1_555
C20 C21 1.397 1_555 1_555
C28 C29 1.386 1_555 1_555
C36 C37 1.404 1_555 1_555
C45 C46 1.391 1_555 1_555
C51 C52 1.385 1_555 1_555
C57 C58 1.392 1_555 1_555
C63 C64 1.389 1_555 1_555
#END

data_CSD_CIF_GUGCAO
_audit_creation_date 2015-04-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUGCAO
_database_code_depnum_ccdc_archive 'CCDC 1036714'
_chemical_formula_sum 'C71 H85 B1 F1 Mn1 N8 O2'
_chemical_formula_moiety
;
C39 H45 F1 Mn1 N8 1+,C24 H20 B1 1-,2(C4 H10 O1)
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 3562
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Henning Kropp"
"A.Scheurer"
"F.W.Heinemann"
"J.Bendix"
"K.Meyer"
_chemical_name_systematic
;
(N,N,N-tris(2-(3-(2,6-dimethylphenyl)-2,3-dihydro-1H-imidazol-1-yl-2-ylidene)e
thyl)amine)-(nitrido)-(fluoro)-manganese tetraphenylborate diethyl ether 
solvate
;
_cell_volume   3075.104
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.261
_exptl_special_details
;
Air-sensitive, Moisture-sensitive

;
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'acetonitrile/ diethylether/ tetrahydrofuran'
_diffrn_ambient_temperature 100
_refine_special_details
;
C111,C112,C114,C115,O113 and C101,C102,C104,C105,O103 disordered over two 
sites with occupancies 0.868:0.132; C201,C202,C204,C205,O203 and 
C211,C212,C214,C215,O213 disordered over two sites with occupancies 
0.631:0.369.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0577
_refine_ls_wR_factor_gt 0.0577
_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 15.0917(13)
_cell_length_b 15.1271(13)
_cell_length_c 15.1653(14)
_cell_angle_alpha 99.476(2)
_cell_angle_beta 113.149(2)
_cell_angle_gamma 96.814(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
Mn 1.61
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
Mn1 Mn 0.90858(3) 0.79981(3) 0.74574(3)
F1 F 1.01805(11) 0.83789(10) 0.87177(11)
N1 N 0.82368(16) 0.73456(15) 0.84881(16)
N2 N 0.91442(17) 0.59739(15) 0.74472(16)
N3 N 1.04810(17) 0.66846(15) 0.75002(16)
N4 N 0.68601(16) 0.75054(15) 0.64608(16)
N5 N 0.74086(16) 0.69944(14) 0.54163(16)
N6 N 0.87868(16) 0.94818(14) 0.89056(15)
N7 N 0.88982(16) 1.00144(15) 0.77261(16)
N8 N 0.94601(16) 0.83221(14) 0.67433(16)
C1 C 0.8428(2) 0.64228(18) 0.8597(2)
H1 H 0.79910 0.61380 0.88620
H2 H 0.91170 0.64800 0.90760
C2 C 0.8256(2) 0.58101(18) 0.7619(2)
H3 H 0.80940 0.51600 0.76330
H4 H 0.76940 0.59430 0.70780
C3 C 0.95758(19) 0.68026(17) 0.74326(18)
C4 C 0.9759(2) 0.5350(2) 0.7525(2)
H5 H 0.96130 0.47290 0.75490
C5 C 1.0594(2) 0.5794(2) 0.7560(2)
H6 H 1.11590 0.55480 0.76140
C6 C 0.71554(19) 0.72899(19) 0.8110(2)
H7 H 0.69910 0.74900 0.86720
H8 H 0.68160 0.66440 0.77960
C7 C 0.6774(2) 0.78696(19) 0.73701(19)
H9 H 0.60750 0.78790 0.72230
H10 H 0.71540 0.85060 0.76550
C8 C 0.77210(19) 0.74544(17) 0.63790(19)
C9 C 0.6047(2) 0.70994(18) 0.55880(19)
H11 H 0.53760 0.70530 0.54770
C10 C 0.6386(2) 0.67851(18) 0.4932(2)
H12 H 0.60030 0.64770 0.42620
C11 C 0.8762(2) 0.79768(18) 0.94653(19)
H13 H 0.94780 0.80270 0.96680
H14 H 0.85940 0.77070 0.99460
C12 C 0.8543(2) 0.89287(19) 0.9524(2)
H15 H 0.78310 0.88730 0.93520
H16 H 0.89010 0.92750 1.02190
C13 C 0.87967(18) 0.92124(17) 0.80058(18)
C14 C 0.88871(19) 1.04230(18) 0.9177(2)
H17 H 0.89020 1.07620 0.97700
C15 C 0.8959(2) 1.07584(18) 0.8440(2)
H18 H 0.90370 1.13830 0.84080
C16 C 1.1306(2) 0.74027(19) 0.7703(2)
C17 C 1.1450(2) 0.7665(2) 0.6922(2)
C18 C 1.2253(2) 0.8364(2) 0.7159(2)
H19 H 1.23650 0.85710 0.66460
C19 C 1.2891(2) 0.8762(3) 0.8135(3)
H20 H 1.34240 0.92490 0.82830
C20 C 1.2759(2) 0.8456(3) 0.8892(2)
H21 H 1.32150 0.87200 0.95550
C21 C 1.1964(2) 0.7767(2) 0.8693(2)
C22 C 1.0783(2) 0.7215(2) 0.5869(2)
H22 H 1.06560 0.65490 0.57900
H23 H 1.10970 0.73720 0.54440
H24 H 1.01600 0.74270 0.56840
C23 C 1.1834(2) 0.7401(2) 0.9505(2)
H25 H 1.23380 0.77600 1.01440
H26 H 1.19000 0.67590 0.94300
H27 H 1.11800 0.74440 0.94730
C24 C 0.7971(2) 0.67494(18) 0.48615(19)
C25 C 0.8115(2) 0.58545(18) 0.47013(19)
C26 C 0.8601(2) 0.5622(2) 0.4107(2)
H28 H 0.87430 0.50270 0.40180
C27 C 0.8879(3) 0.6248(2) 0.3645(2)
H29 H 0.92090 0.60820 0.32420
C28 C 0.8676(2) 0.71157(19) 0.3769(2)
H30 H 0.88560 0.75370 0.34390
C29 C 0.8209(2) 0.73831(18) 0.43719(19)
C30 C 0.7721(2) 0.51178(19) 0.5087(2)
H31 H 0.75010 0.53960 0.55750
H32 H 0.82410 0.47900 0.53960
H33 H 0.71660 0.46880 0.45400
C31 C 0.7975(2) 0.83211(18) 0.4486(2)
H34 H 0.73380 0.82840 0.45230
H35 H 0.79470 0.85670 0.39190
H36 H 0.84890 0.87250 0.50920
C32 C 0.8909(2) 1.01723(17) 0.68174(19)
C33 C 0.9823(2) 1.03922(18) 0.6785(2)
C34 C 0.9812(3) 1.06455(19) 0.5938(2)
H37 H 1.04140 1.07790 0.58770
C35 C 0.8952(3) 1.0708(2) 0.5187(2)
H38 H 0.89710 1.09030 0.46300
C36 C 0.8057(2) 1.04871(19) 0.5238(2)
H39 H 0.74670 1.05330 0.47170
C37 C 0.8023(2) 1.01973(17) 0.6054(2)
C38 C 1.0772(2) 1.0364(2) 0.7619(2)
H40 H 1.09790 1.09260 0.81360
H41 H 1.12810 1.03120 0.73760
H42 H 1.06740 0.98350 0.78910
C39 C 0.7057(2) 0.9910(2) 0.6091(2)
H43 H 0.69730 0.92680 0.61340
H44 H 0.65220 0.99790 0.54930
H45 H 0.70420 1.02940 0.66710
B1 B 0.3493(2) 0.7236(2) 0.3148(2)
C40 C 0.37418(19) 0.76626(19) 0.4307(2)
C41 C 0.44048(19) 0.84893(19) 0.4872(2)
H46 H 0.47110 0.88380 0.45640
C42 C 0.4631(2) 0.8819(2) 0.5866(2)
H47 H 0.50830 0.93830 0.62190
C43 C 0.4202(2) 0.8330(2) 0.6339(2)
H48 H 0.43620 0.85510 0.70180
C44 C 0.3537(2) 0.7515(2) 0.5811(2)
H49 H 0.32370 0.71720 0.61280
C45 C 0.3309(2) 0.7199(2) 0.4819(2)
H50 H 0.28390 0.66460 0.44680
C46 C 0.2287(2) 0.69444(18) 0.2487(2)
C47 C 0.1608(2) 0.72894(19) 0.2793(2)
H51 H 0.18440 0.76870 0.34270
C48 C 0.0595(2) 0.7071(2) 0.2201(2)
H52 H 0.01570 0.73110 0.24400
C49 C 0.0230(2) 0.6506(2) 0.1267(2)
H53 H -0.04570 0.63580 0.08590
C50 C 0.0886(2) 0.6159(2) 0.0937(2)
H54 H 0.06490 0.57740 0.02960
C51 C 0.1886(2) 0.6376(2) 0.1542(2)
H55 H 0.23180 0.61250 0.13030
C52 C 0.3961(2) 0.80080(19) 0.27176(19)
C53 C 0.3400(2) 0.85057(19) 0.2095(2)
H56 H 0.27070 0.83810 0.18890
C54 C 0.3805(2) 0.9180(2) 0.1758(2)
H57 H 0.33920 0.95110 0.13450
C55 C 0.4805(2) 0.9365(2) 0.2023(2)
H58 H 0.50840 0.98080 0.17770
C56 C 0.5396(2) 0.8895(2) 0.2651(2)
H59 H 0.60880 0.90230 0.28540
C57 C 0.4976(2) 0.8236(2) 0.2985(2)
H60 H 0.53960 0.79230 0.34170
C58 C 0.3970(2) 0.63142(19) 0.3047(2)
C59 C 0.4302(3) 0.6080(2) 0.2318(2)
H61 H 0.42390 0.64600 0.18650
C60 C 0.4722(3) 0.5316(2) 0.2222(3)
H62 H 0.49430 0.51900 0.17170
C61 C 0.4816(2) 0.4739(2) 0.2864(3)
H63 H 0.51010 0.42180 0.28050
C62 C 0.4490(2) 0.4938(2) 0.3581(2)
H64 H 0.45450 0.45500 0.40250
C63 C 0.4076(2) 0.57045(19) 0.3667(2)
H65 H 0.38550 0.58200 0.41730
C64? C 0.531(4) 0.752(3) -0.092(2)
H66? H 0.49930 0.71440 -0.15960
H67? H 0.56910 0.80970 -0.09010
H68? H 0.48040 0.76420 -0.06880
C65? C 0.598(3) 0.701(2) -0.0262(18)
H69? H 0.65350 0.69240 -0.04410
H70? H 0.56230 0.64060 -0.02940
O1? O 0.635(2) 0.7657(18) 0.0772(17)
C66? C 0.630(3) 0.687(2) 0.131(2)
H71? H 0.56300 0.66810 0.12660
H72? H 0.65090 0.63340 0.10440
C67? C 0.702(4) 0.732(3) 0.2350(19)
H73? H 0.71700 0.68560 0.27360
H74? H 0.67250 0.77630 0.26430
H75? H 0.76210 0.76400 0.23510
C68 C 0.5935(6) 0.9047(5) -0.0230(5)
H76 H 0.54670 0.94300 -0.01830
H77 H 0.56270 0.85880 -0.08570
H78 H 0.65220 0.94320 -0.01980
C69 C 0.6221(5) 0.8577(5) 0.0604(5)
H79 H 0.66400 0.90280 0.12300
H80 H 0.56250 0.82920 0.06580
O2 O 0.6744(3) 0.7894(3) 0.0435(3)
C70 C 0.7006(6) 0.7418(5) 0.1224(5)
H81 H 0.64170 0.71930 0.13230
H82 H 0.74960 0.78350 0.18460
C71 C 0.7437(8) 0.6614(7) 0.0933(8)
H83 H 0.74160 0.61660 0.13260
H84 H 0.81210 0.68360 0.10530
H85 H 0.70520 0.63250 0.02320
C72? C 0.335(2) 0.566(2) -0.097(2)
H86? H 0.29720 0.53730 -0.06550
H87? H 0.36820 0.52180 -0.11950
H88? H 0.29020 0.58620 -0.15330
C73? C 0.412(2) 0.649(2) -0.0222(18)
H89? H 0.46350 0.63080 0.03180
H90? H 0.38120 0.69370 0.00580
O3? O 0.4515(17) 0.6862(15) -0.0943(15)
C74? C 0.532(2) 0.763(2) -0.0068(18)
H91? H 0.50380 0.79750 0.03340
H92? H 0.58640 0.73760 0.03610
C75? C 0.566(2) 0.822(2) -0.065(2)
H93? H 0.62610 0.86670 -0.02040
H94? H 0.51430 0.85450 -0.09800
H95? H 0.57920 0.78290 -0.11520
C76 C 0.3521(7) 0.6443(7) -0.2144(6)
H96 H 0.40000 0.68000 -0.23030
H97 H 0.33000 0.58240 -0.25670
H98 H 0.29550 0.67380 -0.22540
C77 C 0.3957(6) 0.6395(6) -0.1161(6)
H99 H 0.45640 0.61410 -0.09840
H100 H 0.40630 0.69740 -0.06870
O4 O 0.2954(4) 0.5637(4) -0.1378(4)
C78 C 0.3380(6) 0.5492(6) -0.0363(6)
H101 H 0.39890 0.52480 -0.02180
H102 H 0.35100 0.60580 0.01410
C79 C 0.2509(7) 0.4770(7) -0.0454(7)
H103 H 0.27010 0.45320 0.01440
H104 H 0.19400 0.50540 -0.05360
H105 H 0.23360 0.42660 -0.10270
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
Mn1 F1 1.909 1_555 1_555
N1 C1 1.481 1_555 1_555
N2 C2 1.464 1_555 1_555
N3 C3 1.365 1_555 1_555
N4 C7 1.459 1_555 1_555
N5 C8 1.373 1_555 1_555
N6 C12 1.474 1_555 1_555
N7 C13 1.361 1_555 1_555
N8 Mn1 1.524 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.521 1_555 1_555
H3 C2 0.991 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 Mn1 2.034 1_555 1_555
C4 N2 1.387 1_555 1_555
H5 C4 0.949 1_555 1_555
C5 N3 1.391 1_555 1_555
H6 C5 0.950 1_555 1_555
C6 N1 1.488 1_555 1_555
H7 C6 0.989 1_555 1_555
H8 C6 0.990 1_555 1_555
C7 C6 1.515 1_555 1_555
H9 C7 0.991 1_555 1_555
H10 C7 0.990 1_555 1_555
C8 Mn1 2.025 1_555 1_555
C9 N4 1.383 1_555 1_555
H11 C9 0.951 1_555 1_555
C10 N5 1.392 1_555 1_555
H12 C10 0.950 1_555 1_555
C11 N1 1.472 1_555 1_555
H13 C11 0.990 1_555 1_555
H14 C11 0.990 1_555 1_555
C12 C11 1.511 1_555 1_555
H15 C12 0.990 1_555 1_555
H16 C12 0.990 1_555 1_555
C13 Mn1 2.056 1_555 1_555
C14 N6 1.388 1_555 1_555
H17 C14 0.950 1_555 1_555
C15 N7 1.394 1_555 1_555
H18 C15 0.950 1_555 1_555
C16 N3 1.447 1_555 1_555
C17 C16 1.394 1_555 1_555
C18 C17 1.394 1_555 1_555
H19 C18 0.950 1_555 1_555
C19 C18 1.389 1_555 1_555
H20 C19 0.950 1_555 1_555
C20 C19 1.380 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.403 1_555 1_555
C22 C17 1.497 1_555 1_555
H22 C22 0.981 1_555 1_555
H23 C22 0.980 1_555 1_555
H24 C22 0.979 1_555 1_555
C23 C21 1.500 1_555 1_555
H25 C23 0.981 1_555 1_555
H26 C23 0.981 1_555 1_555
H27 C23 0.979 1_555 1_555
C24 N5 1.449 1_555 1_555
C25 C24 1.394 1_555 1_555
C26 C25 1.397 1_555 1_555
H28 C26 0.950 1_555 1_555
C27 C26 1.385 1_555 1_555
H29 C27 0.950 1_555 1_555
C28 C27 1.383 1_555 1_555
H30 C28 0.949 1_555 1_555
C29 C24 1.401 1_555 1_555
C30 C25 1.506 1_555 1_555
H31 C30 0.979 1_555 1_555
H32 C30 0.980 1_555 1_555
H33 C30 0.979 1_555 1_555
C31 C29 1.501 1_555 1_555
H34 C31 0.980 1_555 1_555
H35 C31 0.980 1_555 1_555
H36 C31 0.981 1_555 1_555
C32 N7 1.443 1_555 1_555
C33 C32 1.402 1_555 1_555
C34 C33 1.394 1_555 1_555
H37 C34 0.950 1_555 1_555
C35 C34 1.376 1_555 1_555
H38 C35 0.949 1_555 1_555
C36 C35 1.388 1_555 1_555
H39 C36 0.949 1_555 1_555
C37 C32 1.392 1_555 1_555
C38 C33 1.504 1_555 1_555
H40 C38 0.980 1_555 1_555
H41 C38 0.980 1_555 1_555
H42 C38 0.980 1_555 1_555
C39 C37 1.496 1_555 1_555
H43 C39 0.981 1_555 1_555
H44 C39 0.980 1_555 1_555
H45 C39 0.981 1_555 1_555
B1 C40 1.642 1_555 1_555
C40 C41 1.405 1_555 1_555
C41 H46 0.950 1_555 1_555
C42 C41 1.395 1_555 1_555
H47 C42 0.951 1_555 1_555
C43 C42 1.381 1_555 1_555
H48 C43 0.950 1_555 1_555
C44 C43 1.385 1_555 1_555
H49 C44 0.950 1_555 1_555
C45 C40 1.411 1_555 1_555
H50 C45 0.950 1_555 1_555
C46 B1 1.656 1_555 1_555
C47 C46 1.400 1_555 1_555
H51 C47 0.950 1_555 1_555
C48 C47 1.398 1_555 1_555
H52 C48 0.950 1_555 1_555
C49 C48 1.384 1_555 1_555
H53 C49 0.950 1_555 1_555
C50 C49 1.390 1_555 1_555
H54 C50 0.950 1_555 1_555
C51 C46 1.396 1_555 1_555
H55 C51 0.949 1_555 1_555
C52 B1 1.645 1_555 1_555
C53 C52 1.390 1_555 1_555
H56 C53 0.951 1_555 1_555
C54 C53 1.394 1_555 1_555
H57 C54 0.950 1_555 1_555
C55 C54 1.380 1_555 1_555
H58 C55 0.951 1_555 1_555
C56 C55 1.383 1_555 1_555
H59 C56 0.950 1_555 1_555
C57 C52 1.404 1_555 1_555
H60 C57 0.950 1_555 1_555
C58 B1 1.655 1_555 1_555
C59 C58 1.396 1_555 1_555
H61 C59 0.950 1_555 1_555
C60 C59 1.396 1_555 1_555
H62 C60 0.950 1_555 1_555
C61 C60 1.389 1_555 1_555
H63 C61 0.950 1_555 1_555
C62 C61 1.365 1_555 1_555
H64 C62 0.950 1_555 1_555
C63 C58 1.401 1_555 1_555
H65 C63 0.949 1_555 1_555
C68 H76 0.981 1_555 1_555
H77 C68 0.980 1_555 1_555
H78 C68 0.980 1_555 1_555
C69 C68 1.494 1_555 1_555
H79 C69 0.989 1_555 1_555
H80 C69 0.990 1_555 1_555
O2 C69 1.422 1_555 1_555
C70 O2 1.444 1_555 1_555
H81 C70 0.989 1_555 1_555
H82 C70 0.990 1_555 1_555
C71 C70 1.528 1_555 1_555
H83 C71 0.979 1_555 1_555
H84 C71 0.981 1_555 1_555
H85 C71 0.980 1_555 1_555
C76 H96 0.980 1_555 1_555
H97 C76 0.980 1_555 1_555
H98 C76 0.980 1_555 1_555
C77 C76 1.392 1_555 1_555
H99 C77 0.991 1_555 1_555
H100 C77 0.989 1_555 1_555
O4 C77 1.669 1_555 1_555
C78 O4 1.482 1_555 1_555
H101 C78 0.989 1_555 1_555
H102 C78 0.991 1_555 1_555
C79 C78 1.551 1_555 1_555
H103 C79 0.981 1_555 1_555
H104 C79 0.979 1_555 1_555
H105 C79 0.980 1_555 1_555
N2 C3 1.350 1_555 1_555
N4 C8 1.363 1_555 1_555
N6 C13 1.365 1_555 1_555
C4 C5 1.333 1_555 1_555
C9 C10 1.334 1_555 1_555
C14 C15 1.337 1_555 1_555
C20 C21 1.390 1_555 1_555
C28 C29 1.396 1_555 1_555
C36 C37 1.396 1_555 1_555
C44 C45 1.388 1_555 1_555
C50 C51 1.386 1_555 1_555
C56 C57 1.386 1_555 1_555
C62 C63 1.392 1_555 1_555
#END

data_CSD_CIF_GUGCES
_audit_creation_date 2015-04-17
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GUGCES
_database_code_depnum_ccdc_archive 'CCDC 1036715'
_chemical_formula_sum 'C164.3 H162.4 Ag1 B3 Mn2 N18.13'
_chemical_formula_moiety
;
C80 H90 Ag1 Mn2 N18 3+,3(C24 H20 B1 1-),2(C6 H6),0.13(C2 H3 N1)
;
_journal_coden_Cambridge 9
_journal_volume 54
_journal_year 2015
_journal_page_first 3562
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Henning Kropp"
"A.Scheurer"
"F.W.Heinemann"
"J.Bendix"
"K.Meyer"
_chemical_name_systematic
;
bis(μ₂-cyano)-bis(N,N,N-tris(2-(3-(2,6-dimethylphenyl)-2,3-dihydro-1H-imida
zol-1-yl-2-ylidene)ethyl)amine)-bis(nitrido)-di-manganese-silver 
tris(tetraphenylborate) acetonitrile benzene solvate
;
_cell_volume  27514.307
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.275
_exptl_special_details
;
Air-sensitive, Moisture-sensitive

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'acetonitrile/ benzene'
_diffrn_ambient_temperature 100
_refine_special_details
;
C401,C402,C403 and C411,C412,C413,C414 disordered over two sites with 
occupancies 0.537:0.463.
;
#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 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 56.793(5)
_cell_length_b 15.1843(14)
_cell_length_c 40.541(4)
_cell_angle_alpha 90
_cell_angle_beta 128.094(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ag 1.45
B 0.83
Mn 1.61
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 Ag 0.887310(4) 0.773060(11) 0.387586(5)
Mn1 Mn 0.921049(6) 0.72997(2) 0.537231(10)
Mn2 Mn 0.835997(7) 0.84221(2) 0.230826(10)
N1 N 0.95754(4) 0.60587(11) 0.56278(6)
N2 N 0.89562(4) 0.55648(11) 0.54273(6)
N3 N 0.86053(4) 0.63332(11) 0.49062(6)
N4 N 0.96798(4) 0.71966(11) 0.63233(6)
N5 N 0.92541(4) 0.74523(11) 0.61798(6)
N6 N 0.97544(4) 0.77764(12) 0.54168(6)
N7 N 0.95701(4) 0.89459(11) 0.54735(6)
N8 N 0.89941(4) 0.80519(11) 0.52603(6)
N9 N 0.91048(4) 0.72171(11) 0.48017(6)
N10 N 0.88680(4) 0.84443(11) 0.24797(6)
N11 N 0.85646(4) 1.03120(11) 0.23640(6)
N12 N 0.82828(4) 1.02775(11) 0.25483(6)
N13 N 0.83487(4) 0.81441(12) 0.15496(6)
N14 N 0.79932(4) 0.90342(12) 0.13639(6)
N15 N 0.86844(4) 0.66112(11) 0.25734(6)
N16 N 0.82116(4) 0.64387(11) 0.22184(6)
N17 N 0.80401(4) 0.83984(11) 0.21608(6)
N18 N 0.85701(4) 0.82517(11) 0.29209(6)
C1 C 0.94259(5) 0.51941(14) 0.55495(7)
H1 H 0.95790 0.47220 0.56820
H2 H 0.92870 0.50810 0.52440
C2 C 0.92523(5) 0.51613(14) 0.57211(7)
H3 H 0.92290 0.45410 0.57710
H4 H 0.93650 0.54770 0.59920
C3 C 0.89085(4) 0.63217(13) 0.52147(7)
C4 C 0.86899(5) 0.51330(14) 0.52656(7)
H5 H 0.86670 0.45980 0.53650
C5 C 0.84718(5) 0.56151(14) 0.49438(7)
H6 H 0.82640 0.54900 0.47720
C6 C 0.98464(4) 0.60694(14) 0.60786(7)
H7 H 1.00210 0.58810 0.60980
H8 H 0.98180 0.56310 0.62330
C7 C 0.99155(4) 0.69513(14) 0.62929(7)
H9 H 1.01100 0.69210 0.65770
H10 H 0.99310 0.74050 0.61320
C8 C 0.93840(4) 0.72982(13) 0.59898(7)
C9 C 0.97299(5) 0.72805(16) 0.67014(7)
H11 H 0.99170 0.72300 0.69730
C10 C 0.94650(5) 0.74465(16) 0.66125(7)
H12 H 0.94280 0.75420 0.68090
C11 C 0.96670(5) 0.61060(15) 0.53545(7)
H13 H 0.94840 0.61280 0.50590
H14 H 0.97760 0.55580 0.53910
C12 C 0.98630(5) 0.68848(15) 0.54367(8)
H15 H 1.00570 0.68070 0.57190
H16 H 0.99040 0.68560 0.52330
C13 C 0.95473(4) 0.80497(14) 0.54638(7)
C14 C 0.99039(5) 0.84826(15) 0.54063(7)
H17 H 1.00590 0.84540 0.53800
C15 C 0.97887(5) 0.92123(15) 0.54401(7)
H18 H 0.98450 0.98010 0.54410
C16 C 0.84485(4) 0.67828(14) 0.45065(7)
C17 C 0.84423(5) 0.63514(14) 0.41945(7)
C18 C 0.82817(5) 0.67436(16) 0.38032(8)
H19 H 0.82730 0.64630 0.35860
C19 C 0.81343(5) 0.75355(16) 0.37214(8)
H20 H 0.80290 0.78000 0.34530
C20 C 0.81408(5) 0.79392(16) 0.40323(8)
H21 H 0.80380 0.84810 0.39740
C21 C 0.82958(5) 0.75660(14) 0.44317(7)
C22 C 0.86054(5) 0.54942(15) 0.42797(8)
H22 H 0.85570 0.52670 0.40180
H23 H 0.85430 0.50650 0.43930
H24 H 0.88220 0.55930 0.44830
C23 C 0.82870(5) 0.79869(16) 0.47582(8)
H25 H 0.83580 0.75660 0.49850
H26 H 0.80810 0.81620 0.46320
H27 H 0.84160 0.85080 0.48710
C24 C 0.89384(4) 0.75201(13) 0.59908(7)
C25 C 0.88003(5) 0.67824(15) 0.60092(7)
C26 C 0.85023(5) 0.68683(17) 0.58482(8)
H28 H 0.83970 0.63670 0.58370
C27 C 0.83572(5) 0.76690(19) 0.57043(8)
H29 H 0.81550 0.77160 0.55990
C28 C 0.85046(5) 0.84013(17) 0.57128(7)
H30 H 0.84040 0.89520 0.56200
C29 C 0.87994(5) 0.83449(14) 0.58565(7)
C30 C 0.89635(6) 0.59347(16) 0.62264(8)
H31 H 0.91390 0.58820 0.62340
H32 H 0.88290 0.54340 0.60730
H33 H 0.90280 0.59380 0.65130
C31 C 0.89632(5) 0.91495(15) 0.58854(8)
H34 H 0.91470 0.92190 0.61740
H35 H 0.88360 0.96680 0.58050
H36 H 0.90150 0.90880 0.56960
C32 C 0.94159(5) 0.96100(13) 0.55339(7)
C33 C 0.95516(5) 0.98917(14) 0.59421(7)
C34 C 0.94224(5) 1.06028(15) 0.59948(8)
H37 H 0.95090 1.08090 0.62690
C35 C 0.91701(5) 1.10124(15) 0.56531(8)
H38 H 0.90840 1.14940 0.56940
C36 C 0.90431(5) 1.07210(15) 0.52518(8)
H39 H 0.88700 1.10100 0.50190
C37 C 0.91624(5) 1.00155(14) 0.51812(7)
C38 C 0.98216(5) 0.94406(16) 0.63221(7)
H40 H 0.99540 0.98820 0.65350
H41 H 0.99290 0.91220 0.62410
H42 H 0.97570 0.90250 0.64370
C39 C 0.90251(5) 0.97115(16) 0.47428(8)
H43 H 0.89000 0.91930 0.46760
H44 H 0.91840 0.95590 0.47240
H45 H 0.89020 1.01850 0.45440
C40 C 0.90328(5) 0.73953(14) 0.44747(7)
C41 C 0.89946(5) 0.93475(14) 0.26188(7)
H46 H 0.91860 0.93750 0.26620
H47 H 0.90380 0.94720 0.28910
C42 C 0.87849(5) 1.00481(15) 0.23052(8)
H48 H 0.89030 1.05690 0.23380
H49 H 0.86790 0.98180 0.20170
C43 C 0.84118(4) 0.97428(14) 0.24257(7)
C44 C 0.85262(5) 1.11760(15) 0.24294(8)
H50 H 0.86090 1.16850 0.23990
C45 C 0.83501(5) 1.11563(15) 0.25426(8)
H51 H 0.82830 1.16510 0.26070
C46 C 0.88848(5) 0.81877(15) 0.21414(7)
H52 H 0.90730 0.78580 0.22680
H53 H 0.88950 0.87300 0.20150
C47 C 0.86252(5) 0.76285(15) 0.17949(7)
H54 H 0.86700 0.74080 0.16090
H55 H 0.85990 0.71130 0.19190
C48 C 0.82272(4) 0.85815(13) 0.17090(7)
C49 C 0.81968(5) 0.83080(15) 0.11286(7)
H56 H 0.82420 0.80750 0.09560
C50 C 0.79734(5) 0.88589(15) 0.10108(7)
H57 H 0.78280 0.90870 0.07370
C51 C 0.90629(4) 0.78527(14) 0.28467(7)
H58 H 0.90460 0.80190 0.30670
H59 H 0.92730 0.79460 0.29610
C52 C 0.89895(5) 0.68888(14) 0.27484(7)
H60 H 0.90260 0.67170 0.25480
H61 H 0.91320 0.65520 0.30100
C53 C 0.84223(5) 0.70731(14) 0.23380(7)
C54 C 0.86359(5) 0.57216(14) 0.25934(7)
H62 H 0.87840 0.52750 0.27370
C55 C 0.83415(5) 0.56150(14) 0.23732(8)
H63 H 0.82400 0.50790 0.23300
C56 C 0.81675(5) 1.00269(14) 0.27703(7)
C57 C 0.78626(5) 0.98749(14) 0.25517(7)
C58 C 0.77645(6) 0.96782(16) 0.27859(8)
H64 H 0.75580 0.95630 0.26450
C59 C 0.79611(6) 0.96488(17) 0.32171(8)
H65 H 0.78910 0.95090 0.33710
C60 C 0.82614(6) 0.98234(17) 0.34263(8)
H66 H 0.83950 0.98060 0.37240
C61 C 0.83713(5) 1.00232(15) 0.32090(8)
C62 C 0.76416(5) 0.99480(16) 0.20841(7)
H67 H 0.77440 1.01530 0.19730
H68 H 0.74850 1.03690 0.20090
H69 H 0.75520 0.93700 0.19650
C63 C 0.86958(5) 1.02478(17) 0.34433(8)
H70 H 0.87730 0.99410 0.33150
H71 H 0.88090 1.00640 0.37360
H72 H 0.87170 1.08850 0.34310
C64 C 0.77821(5) 0.96617(14) 0.13190(7)
C65 C 0.78366(5) 1.05575(15) 0.13243(7)
C66 C 0.76164(5) 1.11459(15) 0.12467(7)
H73 H 0.76540 1.17620 0.12710
C67 C 0.73460(5) 1.08434(16) 0.11353(7)
H74 H 0.71980 1.12500 0.10790
C68 C 0.72915(5) 0.99450(16) 0.11064(7)
H75 H 0.71030 0.97420 0.10200
C69 C 0.75089(5) 0.93354(14) 0.12015(7)
C70 C 0.81046(5) 1.09200(16) 0.13735(8)
H76 H 0.82650 1.04810 0.15130
H77 H 0.81740 1.14580 0.15430
H78 H 0.80480 1.10560 0.10970
C71 C 0.74514(5) 0.83653(15) 0.11737(8)
H79 H 0.72480 0.82640 0.10780
H80 H 0.75950 0.80970 0.14500
H81 H 0.74740 0.81000 0.09750
C72 C 0.78879(5) 0.65007(13) 0.19425(7)
C73 C 0.77439(5) 0.66364(14) 0.21192(8)
C74 C 0.74312(5) 0.65671(15) 0.18475(9)
H82 H 0.73230 0.66640 0.19530
C75 C 0.72767(5) 0.63606(16) 0.14296(9)
H83 H 0.70650 0.63070 0.12530
C76 C 0.74270(5) 0.62309(15) 0.12660(8)
H84 H 0.73180 0.60960 0.09770
C77 C 0.77388(5) 0.62972(14) 0.15225(8)
C78 C 0.79102(6) 0.68345(17) 0.25759(8)
H85 H 0.80920 0.64740 0.27430
H86 H 0.77820 0.67000 0.26550
H87 H 0.79650 0.74590 0.26280
C79 C 0.79033(6) 0.61520(17) 0.13444(8)
H88 H 0.80150 0.66850 0.13840
H89 H 0.77590 0.60200 0.10450
H90 H 0.80420 0.56570 0.14890
C80 C 0.86718(5) 0.80947(14) 0.32639(7)
B1 B 0.98856(5) 0.26985(16) 0.92504(8)
C81 C 0.97216(5) 0.17328(14) 0.90856(7)
C82 C 0.97235(5) 0.11828(14) 0.88092(7)
H91 H 0.98180 0.13830 0.86950
C83 C 0.95902(5) 0.03489(15) 0.86963(8)
H92 H 0.95930 -0.00020 0.85050
C84 C 0.94547(5) 0.00327(15) 0.88598(8)
H93 H 0.93660 -0.05360 0.87840
C85 C 0.94494(5) 0.05541(16) 0.91361(8)
H94 H 0.93570 0.03430 0.92520
C86 C 0.95793(5) 0.13850(15) 0.92427(8)
H95 H 0.95720 0.17340 0.94300
C87 C 1.01961(5) 0.25923(14) 0.97332(7)
C88 C 1.02914(5) 0.18035(15) 0.99649(7)
H96 H 1.01640 0.13040 0.98450
C89 C 1.05646(5) 0.17253(16) 1.03619(8)
H97 H 1.06200 0.11770 1.05040
C90 C 1.07565(5) 0.24345(16) 1.05520(8)
H98 H 1.09430 0.23790 1.08240
C91 C 1.06720(5) 0.32289(15) 1.03382(7)
H99 H 1.08000 0.37270 1.04650
C92 C 1.03995(5) 0.32976(14) 0.99378(7)
H100 H 1.03480 0.38460 0.97960
C93 C 0.96465(5) 0.33891(14) 0.92164(7)
C94 C 0.97212(5) 0.40668(14) 0.95022(7)
H101 H 0.99240 0.41260 0.97450
C95 C 0.95104(5) 0.46566(14) 0.94449(7)
H102 H 0.95720 0.51040 0.96470
C96 C 0.92130(5) 0.45972(14) 0.90972(7)
H103 H 0.90690 0.49970 0.90590
C97 C 0.91288(5) 0.39414(14) 0.88049(7)
H104 H 0.89260 0.38940 0.85620
C98 C 0.93407(5) 0.33519(14) 0.88658(7)
H105 H 0.92760 0.29050 0.86620
C99 C 0.99769(5) 0.30699(14) 0.89607(7)
C100 C 0.98100(5) 0.36965(14) 0.86404(7)
H106 H 0.96340 0.39270 0.85860
C101 C 0.98914(5) 0.39971(15) 0.83978(7)
H107 H 0.97700 0.44160 0.81820
C102 C 1.01493(5) 0.36827(15) 0.84733(8)
H108 H 1.02090 0.38940 0.83140
C103 C 1.03204(5) 0.30553(16) 0.87845(8)
H109 H 1.04960 0.28270 0.88350
C104 C 1.02352(5) 0.27610(15) 0.90212(7)
H110 H 1.03560 0.23330 0.92330
B2 B 0.90229(6) 0.67293(16) 0.74438(8)
C105 C 0.86553(5) 0.66051(14) 0.71513(7)
C106 C 0.84978(5) 0.66641(14) 0.73144(8)
H111 H 0.86080 0.67510 0.76070
C107 C 0.81871(5) 0.66007(15) 0.70645(8)
H112 H 0.80900 0.66560 0.71880
C108 C 0.80193(6) 0.64568(15) 0.66367(9)
H113 H 0.78080 0.64130 0.64650
C109 C 0.81665(5) 0.63789(15) 0.64639(8)
H114 H 0.80550 0.62800 0.61720
C110 C 0.84774(5) 0.64461(15) 0.67190(8)
H115 H 0.85730 0.63810 0.65940
C111 C 0.91715(5) 0.59456(14) 0.73413(7)
C112 C 0.90397(5) 0.51221(15) 0.71700(8)
H116 H 0.88460 0.50120 0.70890
C113 C 0.91815(6) 0.44590(16) 0.71142(8)
H117 H 0.90820 0.39160 0.69900
C114 C 0.94667(6) 0.45877(17) 0.72389(9)
H118 H 0.95660 0.41330 0.72070
C115 C 0.96051(6) 0.53893(18) 0.74107(9)
H119 H 0.98010 0.54890 0.74970
C116 C 0.94589(5) 0.60474(17) 0.74573(8)
H120 H 0.95580 0.65940 0.75740
C117 C 0.91704(5) 0.66669(14) 0.79399(7)
C118 C 0.92884(4) 0.58816(14) 0.81706(7)
H121 H 0.93020 0.53840 0.80410
C119 C 0.93865(4) 0.57969(14) 0.85797(7)
H122 H 0.94630 0.52490 0.87220
C120 C 0.93730(5) 0.65139(14) 0.87801(7)
H123 H 0.94350 0.64580 0.90570
C121 C 0.92674(5) 0.73112(15) 0.85710(7)
H124 H 0.92630 0.78120 0.87070
C122 C 0.91686(5) 0.73784(15) 0.81620(7)
H125 H 0.90960 0.79320 0.80250
C123 C 0.91086(5) 0.76810(14) 0.73421(7)
C124 C 0.93753(5) 0.81305(15) 0.76484(8)
H126 H 0.94950 0.79170 0.79280
C125 C 0.94720(5) 0.88736(16) 0.75606(8)
H127 H 0.96560 0.91440 0.77780
C126 C 0.93018(5) 0.92207(15) 0.71597(8)
H128 H 0.93670 0.97270 0.70980
C127 C 0.90336(5) 0.88108(15) 0.68498(8)
H129 H 0.89110 0.90450 0.65740
C128 C 0.89417(5) 0.80591(14) 0.69399(7)
H130 H 0.87580 0.77900 0.67200
B3 B 0.84033(5) 0.25754(16) 0.53693(8)
C129 C 0.86920(4) 0.22779(14) 0.58457(7)
C130 C 0.89276(5) 0.28659(15) 0.61215(7)
H131 H 0.89090 0.34610 0.60360
C131 C 0.91854(5) 0.26148(16) 0.65122(7)
H132 H 0.93400 0.30320 0.66830
C132 C 0.92176(5) 0.17592(16) 0.66525(7)
H133 H 0.93940 0.15810 0.69170
C133 C 0.89868(5) 0.11709(15) 0.63985(7)
H134 H 0.90020 0.05860 0.64930
C134 C 0.87322(5) 0.14247(14) 0.60063(7)
H135 H 0.85780 0.10020 0.58390
C135 C 0.81428(5) 0.18077(14) 0.51513(7)
C136 C 0.78655(5) 0.19032(14) 0.50691(7)
H136 H 0.78230 0.24430 0.51410
C137 C 0.76498(5) 0.12386(15) 0.48861(7)
H137 H 0.74640 0.13320 0.48330
C138 C 0.77072(5) 0.04434(15) 0.47817(7)
H138 H 0.75620 -0.00130 0.46590
C139 C 0.79784(5) 0.03188(15) 0.48574(7)
H139 H 0.80200 -0.02250 0.47870
C140 C 0.81897(5) 0.09907(14) 0.50372(7)
H140 H 0.83740 0.08930 0.50850
C141 C 0.85096(4) 0.27128(13) 0.50732(7)
C142 C 0.83043(5) 0.26182(15) 0.46361(7)
H141 H 0.81070 0.24260 0.45160
C143 C 0.83751(5) 0.27915(16) 0.43708(8)
H142 H 0.82260 0.27350 0.40760
C144 C 0.86632(5) 0.30471(15) 0.45342(8)
H143 H 0.87130 0.31670 0.43540
C145 C 0.88756(5) 0.31230(15) 0.49636(7)
H144 H 0.90750 0.32830 0.50820
C146 C 0.87980(5) 0.29654(14) 0.52231(7)
H145 H 0.89480 0.30320 0.55170
C147 C 0.82598(4) 0.35082(14) 0.53830(7)
C148 C 0.80580(5) 0.40053(14) 0.50180(7)
H146 H 0.80120 0.38100 0.47620
C149 C 0.79227(5) 0.47677(14) 0.50155(8)
H147 H 0.77880 0.50830 0.47620
C150 C 0.79835(5) 0.50700(15) 0.53840(8)
H148 H 0.78920 0.55930 0.53850
C151 C 0.81786(5) 0.46011(15) 0.57501(8)
H149 H 0.82220 0.48000 0.60050
C152 C 0.83110(5) 0.38359(14) 0.57446(7)
H150 H 0.84430 0.35200 0.59990
C153 C 0.85718(5) 0.61390(17) 0.82805(8)
H151 H 0.87440 0.59920 0.83040
C154 C 0.85119(6) 0.70064(18) 0.83048(8)
H152 H 0.86430 0.74570 0.83430
C155 C 0.82614(6) 0.72244(19) 0.82736(9)
H153 H 0.82210 0.78220 0.82920
C156 C 0.80714(6) 0.65625(19) 0.82161(9)
H154 H 0.79000 0.67060 0.81950
C157 C 0.81308(6) 0.56967(18) 0.81897(9)
H155 H 0.80000 0.52440 0.81490
C158 C 0.83815(5) 0.54874(18) 0.82219(8)
H156 H 0.84220 0.48900 0.82030
C159 C 0.74169(6) 0.66382(18) 0.48704(9)
H157 H 0.73600 0.60450 0.47820
C160 C 0.75042(6) 0.71714(18) 0.46869(9)
H158 H 0.75070 0.69440 0.44710
C161 C 0.75869(6) 0.80244(19) 0.48154(9)
H159 H 0.76470 0.83880 0.46890
C162 C 0.99806(11) 0.0700(4) 0.76520(15)
H160 H 0.99690 0.01600 0.77590
C163 C 0.99591(12) 0.1500(5) 0.78003(18)
H161 H 0.99310 0.15040 0.80090
C164 C 0.99775(13) 0.2280(4) 0.76480(17)
H162 H 0.99590 0.28220 0.77470
C165? C 1.00000 0.2429(6) 0.75000
H163? H 1.00000 0.30550 0.75000
C166? C 0.99347(14) 0.1969(5) 0.7730(2)
H164? H 0.98900 0.22850 0.78870
C167? C 0.99340(14) 0.1048(5) 0.7735(2)
H165? H 0.98900 0.07320 0.78940
C168? C 1.00000 0.0611(6) 0.75000
H166? H 1.00000 -0.00150 0.75000
N19 N 0.7451(6) 0.894(2) 0.317(1)
C169 C 0.7417(8) 0.826(3) 0.3047(12)
C170 C 0.7373(8) 0.738(2) 0.2893(13)
H167 H 0.75670 0.70750 0.30480
H168 H 0.72810 0.73940 0.25940
H169 H 0.72410 0.70620 0.29320
C159F C 0.75831(6) 0.83618(18) 0.51296(9)
H157F H 0.76400 0.89550 0.52180
C160F C 0.74958(6) 0.78286(18) 0.53131(9)
H158F H 0.74930 0.80560 0.55290
C161F C 0.74131(6) 0.69756(19) 0.51846(9)
H159F H 0.73530 0.66120 0.53110
C162A C 1.00194(11) 0.0700(4) 0.73480(15)
H160A H 1.00310 0.01600 0.72410
C163A C 1.00409(12) 0.1500(5) 0.71997(18)
H161A H 1.00690 0.15040 0.69910
C164A C 1.00225(13) 0.2280(4) 0.73520(17)
H162A H 1.00410 0.28220 0.72530
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 C40 2.064 1_555 1_555
Mn1 N8 1.527 1_555 1_555
Mn2 N17 1.523 1_555 1_555
N1 C1 1.487 1_555 1_555
N2 C2 1.466 1_555 1_555
N3 C3 1.368 1_555 1_555
N4 C7 1.466 1_555 1_555
N5 C8 1.376 1_555 1_555
N6 C12 1.469 1_555 1_555
N7 C13 1.365 1_555 1_555
N9 Mn1 2.004 1_555 1_555
N10 C41 1.488 1_555 1_555
N11 C42 1.467 1_555 1_555
N12 C43 1.376 1_555 1_555
N13 C47 1.463 1_555 1_555
N14 C48 1.379 1_555 1_555
N15 C52 1.472 1_555 1_555
N16 C53 1.371 1_555 1_555
N18 Mn2 2.001 1_555 1_555
C1 H1 0.991 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.518 1_555 1_555
H3 C2 0.989 1_555 1_555
H4 C2 0.989 1_555 1_555
C3 Mn1 2.050 1_555 1_555
C4 N2 1.387 1_555 1_555
H5 C4 0.951 1_555 1_555
C5 N3 1.389 1_555 1_555
H6 C5 0.949 1_555 1_555
C6 N1 1.496 1_555 1_555
H7 C6 0.987 1_555 1_555
H8 C6 0.993 1_555 1_555
C7 C6 1.510 1_555 1_555
H9 C7 0.989 1_555 1_555
H10 C7 0.989 1_555 1_555
C8 Mn1 2.048 1_555 1_555
C9 N4 1.382 1_555 1_555
H11 C9 0.951 1_555 1_555
C10 N5 1.385 1_555 1_555
H12 C10 0.952 1_555 1_555
C11 N1 1.488 1_555 1_555
H13 C11 0.990 1_555 1_555
H14 C11 0.992 1_555 1_555
C12 C11 1.514 1_555 1_555
H15 C12 0.991 1_555 1_555
H16 C12 0.988 1_555 1_555
C13 Mn1 2.054 1_555 1_555
C14 N6 1.385 1_555 1_555
H17 C14 0.951 1_555 1_555
C15 N7 1.389 1_555 1_555
H18 C15 0.949 1_555 1_555
C16 N3 1.451 1_555 1_555
C17 C16 1.405 1_555 1_555
C18 C17 1.385 1_555 1_555
H19 C18 0.952 1_555 1_555
C19 C18 1.384 1_555 1_555
H20 C19 0.949 1_555 1_555
C20 C19 1.381 1_555 1_555
H21 C20 0.950 1_555 1_555
C21 C16 1.391 1_555 1_555
C22 C17 1.509 1_555 1_555
H22 C22 0.980 1_555 1_555
H23 C22 0.981 1_555 1_555
H24 C22 0.982 1_555 1_555
C23 C21 1.498 1_555 1_555
H25 C23 0.979 1_555 1_555
H26 C23 0.981 1_555 1_555
H27 C23 0.979 1_555 1_555
C24 N5 1.455 1_555 1_555
C25 C24 1.396 1_555 1_555
C26 C25 1.394 1_555 1_555
H28 C26 0.952 1_555 1_555
C27 C26 1.380 1_555 1_555
H29 C27 0.949 1_555 1_555
C28 C27 1.379 1_555 1_555
H30 C28 0.950 1_555 1_555
C29 C24 1.399 1_555 1_555
C30 C25 1.511 1_555 1_555
H31 C30 0.981 1_555 1_555
H32 C30 0.981 1_555 1_555
H33 C30 0.979 1_555 1_555
C31 C29 1.496 1_555 1_555
H34 C31 0.981 1_555 1_555
H35 C31 0.978 1_555 1_555
H36 C31 0.982 1_555 1_555
C32 N7 1.452 1_555 1_555
C33 C32 1.394 1_555 1_555
C34 C33 1.394 1_555 1_555
H37 C34 0.949 1_555 1_555
C35 C34 1.382 1_555 1_555
H38 C35 0.949 1_555 1_555
C36 C35 1.384 1_555 1_555
H39 C36 0.951 1_555 1_555
C37 C32 1.399 1_555 1_555
C38 C33 1.510 1_555 1_555
H40 C38 0.979 1_555 1_555
H41 C38 0.981 1_555 1_555
H42 C38 0.980 1_555 1_555
C39 C37 1.507 1_555 1_555
H43 C39 0.980 1_555 1_555
H44 C39 0.979 1_555 1_555
H45 C39 0.980 1_555 1_555
C40 N9 1.153 1_555 1_555
C41 H46 0.990 1_555 1_555
H47 C41 0.989 1_555 1_555
C42 C41 1.516 1_555 1_555
H48 C42 0.992 1_555 1_555
H49 C42 0.991 1_555 1_555
C43 Mn2 2.040 1_555 1_555
C44 N11 1.382 1_555 1_555
H50 C44 0.951 1_555 1_555
C45 N12 1.392 1_555 1_555
H51 C45 0.949 1_555 1_555
C46 N10 1.484 1_555 1_555
H52 C46 0.990 1_555 1_555
H53 C46 0.990 1_555 1_555
C47 C46 1.521 1_555 1_555
H54 C47 0.991 1_555 1_555
H55 C47 0.990 1_555 1_555
C48 Mn2 2.066 1_555 1_555
C49 N13 1.379 1_555 1_555
H56 C49 0.950 1_555 1_555
C50 N14 1.391 1_555 1_555
H57 C50 0.950 1_555 1_555
C51 N10 1.488 1_555 1_555
H58 C51 0.988 1_555 1_555
H59 C51 0.988 1_555 1_555
C52 C51 1.507 1_555 1_555
H60 C52 0.989 1_555 1_555
H61 C52 0.991 1_555 1_555
C53 Mn2 2.070 1_555 1_555
C54 N15 1.391 1_555 1_555
H62 C54 0.950 1_555 1_555
C55 N16 1.390 1_555 1_555
H63 C55 0.949 1_555 1_555
C56 N12 1.453 1_555 1_555
C57 C56 1.394 1_555 1_555
C58 C57 1.398 1_555 1_555
H64 C58 0.952 1_555 1_555
C59 C58 1.377 1_555 1_555
H65 C59 0.948 1_555 1_555
C60 C59 1.383 1_555 1_555
H66 C60 0.950 1_555 1_555
C61 C56 1.401 1_555 1_555
C62 C57 1.498 1_555 1_555
H67 C62 0.980 1_555 1_555
H68 C62 0.979 1_555 1_555
H69 C62 0.979 1_555 1_555
C63 C61 1.502 1_555 1_555
H70 C63 0.980 1_555 1_555
H71 C63 0.979 1_555 1_555
H72 C63 0.980 1_555 1_555
C64 N14 1.452 1_555 1_555
C65 C64 1.392 1_555 1_555
C66 C65 1.406 1_555 1_555
H73 C66 0.951 1_555 1_555
C67 C66 1.385 1_555 1_555
H74 C67 0.950 1_555 1_555
C68 C67 1.388 1_555 1_555
H75 C68 0.949 1_555 1_555
C69 C64 1.403 1_555 1_555
C70 C65 1.512 1_555 1_555
H76 C70 0.979 1_555 1_555
H77 C70 0.980 1_555 1_555
H78 C70 0.979 1_555 1_555
C71 C69 1.498 1_555 1_555
H79 C71 0.978 1_555 1_555
H80 C71 0.979 1_555 1_555
H81 C71 0.977 1_555 1_555
C72 N16 1.450 1_555 1_555
C73 C72 1.395 1_555 1_555
C74 C73 1.402 1_555 1_555
H82 C74 0.952 1_555 1_555
C75 C74 1.380 1_555 1_555
H83 C75 0.950 1_555 1_555
C76 C75 1.381 1_555 1_555
H84 C76 0.950 1_555 1_555
C77 C72 1.390 1_555 1_555
C78 C73 1.501 1_555 1_555
H85 C78 0.981 1_555 1_555
H86 C78 0.981 1_555 1_555
H87 C78 0.980 1_555 1_555
C79 C77 1.508 1_555 1_555
H88 C79 0.979 1_555 1_555
H89 C79 0.979 1_555 1_555
H90 C79 0.979 1_555 1_555
C80 Ag1 2.066 1_555 1_555
B1 C81 1.642 1_555 1_555
C81 C82 1.403 1_555 1_555
C82 H91 0.949 1_555 1_555
C83 C82 1.399 1_555 1_555
H92 C83 0.949 1_555 1_555
C84 C83 1.375 1_555 1_555
H93 C84 0.950 1_555 1_555
C85 C84 1.387 1_555 1_555
H94 C85 0.950 1_555 1_555
C86 C81 1.405 1_555 1_555
H95 C86 0.948 1_555 1_555
C87 B1 1.646 1_555 1_555
C88 C87 1.408 1_555 1_555
H96 C88 0.949 1_555 1_555
C89 C88 1.389 1_555 1_555
H97 C89 0.949 1_555 1_555
C90 C89 1.380 1_555 1_555
H98 C90 0.951 1_555 1_555
C91 C90 1.387 1_555 1_555
H99 C91 0.951 1_555 1_555
C92 C87 1.410 1_555 1_555
H100 C92 0.950 1_555 1_555
C93 B1 1.653 1_555 1_555
C94 C93 1.405 1_555 1_555
H101 C94 0.951 1_555 1_555
C95 C94 1.395 1_555 1_555
H102 C95 0.949 1_555 1_555
C96 C95 1.382 1_555 1_555
H103 C96 0.951 1_555 1_555
C97 C96 1.388 1_555 1_555
H104 C97 0.950 1_555 1_555
C98 C93 1.412 1_555 1_555
H105 C98 0.951 1_555 1_555
C99 B1 1.649 1_555 1_555
C100 C99 1.404 1_555 1_555
H106 C100 0.948 1_555 1_555
C101 C100 1.397 1_555 1_555
H107 C101 0.949 1_555 1_555
C102 C101 1.383 1_555 1_555
H108 C102 0.951 1_555 1_555
C103 C102 1.390 1_555 1_555
H109 C103 0.951 1_555 1_555
C104 C99 1.410 1_555 1_555
H110 C104 0.950 1_555 1_555
B2 C105 1.657 1_555 1_555
C105 C106 1.405 1_555 1_555
C106 H111 0.949 1_555 1_555
C107 C106 1.394 1_555 1_555
H112 C107 0.950 1_555 1_555
C108 C107 1.387 1_555 1_555
H113 C108 0.948 1_555 1_555
C109 C108 1.388 1_555 1_555
H114 C109 0.948 1_555 1_555
C110 C105 1.402 1_555 1_555
H115 C110 0.949 1_555 1_555
C111 B2 1.653 1_555 1_555
C112 C111 1.402 1_555 1_555
H116 C112 0.949 1_555 1_555
C113 C112 1.392 1_555 1_555
H117 C113 0.950 1_555 1_555
C114 C113 1.381 1_555 1_555
H118 C114 0.949 1_555 1_555
C115 C114 1.382 1_555 1_555
H119 C115 0.950 1_555 1_555
C116 C111 1.401 1_555 1_555
H120 C116 0.949 1_555 1_555
C117 B2 1.636 1_555 1_555
C118 C117 1.404 1_555 1_555
H121 C118 0.950 1_555 1_555
C119 C118 1.392 1_555 1_555
H122 C119 0.951 1_555 1_555
C120 C119 1.389 1_555 1_555
H123 C120 0.951 1_555 1_555
C121 C120 1.384 1_555 1_555
H124 C121 0.949 1_555 1_555
C122 C117 1.410 1_555 1_555
H125 C122 0.950 1_555 1_555
C123 B2 1.656 1_555 1_555
C124 C123 1.408 1_555 1_555
H126 C124 0.949 1_555 1_555
C125 C124 1.394 1_555 1_555
H127 C125 0.949 1_555 1_555
C126 C125 1.384 1_555 1_555
H128 C126 0.951 1_555 1_555
C127 C126 1.387 1_555 1_555
H129 C127 0.949 1_555 1_555
C128 C123 1.407 1_555 1_555
H130 C128 0.950 1_555 1_555
B3 C129 1.648 1_555 1_555
C129 C130 1.411 1_555 1_555
C130 H131 0.950 1_555 1_555
C131 C130 1.392 1_555 1_555
H132 C131 0.949 1_555 1_555
C132 C131 1.384 1_555 1_555
H133 C132 0.949 1_555 1_555
C133 C132 1.382 1_555 1_555
H134 C133 0.950 1_555 1_555
C134 C129 1.404 1_555 1_555
H135 C134 0.952 1_555 1_555
C135 B3 1.648 1_555 1_555
C136 C135 1.402 1_555 1_555
H136 C136 0.950 1_555 1_555
C137 C136 1.396 1_555 1_555
H137 C137 0.948 1_555 1_555
C138 C137 1.383 1_555 1_555
H138 C138 0.950 1_555 1_555
C139 C138 1.385 1_555 1_555
H139 C139 0.950 1_555 1_555
C140 C135 1.406 1_555 1_555
H140 C140 0.951 1_555 1_555
C141 B3 1.656 1_555 1_555
C142 C141 1.404 1_555 1_555
H141 C142 0.951 1_555 1_555
C143 C142 1.386 1_555 1_555
H142 C143 0.951 1_555 1_555
C144 C143 1.389 1_555 1_555
H143 C144 0.950 1_555 1_555
C145 C144 1.381 1_555 1_555
H144 C145 0.949 1_555 1_555
C146 C141 1.404 1_555 1_555
H145 C146 0.950 1_555 1_555
C147 B3 1.652 1_555 1_555
C148 C147 1.407 1_555 1_555
H146 C148 0.948 1_555 1_555
C149 C148 1.386 1_555 1_555
H147 C149 0.949 1_555 1_555
C150 C149 1.388 1_555 1_555
H148 C150 0.950 1_555 1_555
C151 C150 1.381 1_555 1_555
H149 C151 0.952 1_555 1_555
C152 C147 1.398 1_555 1_555
H150 C152 0.950 1_555 1_555
C153 H151 0.949 1_555 1_555
C154 C153 1.379 1_555 1_555
H152 C154 0.951 1_555 1_555
C155 C154 1.388 1_555 1_555
H153 C155 0.950 1_555 1_555
C156 C155 1.385 1_555 1_555
H154 C156 0.948 1_555 1_555
C157 C156 1.378 1_555 1_555
H155 C157 0.949 1_555 1_555
C158 C153 1.374 1_555 1_555
H156 C158 0.950 1_555 1_555
C159 H157 0.949 1_555 1_555
C160 C159 1.382 1_555 1_555
H158 C160 0.950 1_555 1_555
C161 C160 1.367 1_555 1_555
H159 C161 0.949 1_555 1_555
C162 H160 0.949 1_555 1_555
C163 C162 1.394 1_555 1_555
H161 C163 0.953 1_555 1_555
C164 C163 1.369 1_555 1_555
H162 C164 0.949 1_555 1_555
N19 C169 1.111 1_555 1_555
C169 C170 1.430 1_555 1_555
C170 H167 0.984 1_555 1_555
H168 C170 0.980 1_555 1_555
H169 C170 0.983 1_555 1_555
C159F C161 1.385 1_555 1_555
H157F C159F 0.949 1_555 1_555
C160F C159F 1.382 1_555 1_555
H158F C160F 0.950 1_555 1_555
C161F C159 1.385 1_555 1_555
H159F C161F 0.949 1_555 1_555
C162A C162 1.379 1_555 1_555
H160A C162A 0.949 1_555 1_555
C163A C162A 1.394 1_555 1_555
H161A C163A 0.953 1_555 1_555
C164A C164 1.373 1_555 1_555
H162A C164A 0.949 1_555 1_555
N2 C3 1.360 1_555 1_555
N4 C8 1.368 1_555 1_555
N6 C13 1.367 1_555 1_555
N11 C43 1.353 1_555 1_555
N13 C48 1.373 1_555 1_555
N15 C53 1.366 1_555 1_555
N18 C80 1.155 1_555 1_555
C4 C5 1.333 1_555 1_555
C9 C10 1.337 1_555 1_555
C14 C15 1.336 1_555 1_555
C20 C21 1.400 1_555 1_555
C28 C29 1.395 1_555 1_555
C36 C37 1.388 1_555 1_555
C44 C45 1.333 1_555 1_555
C49 C50 1.338 1_555 1_555
C54 C55 1.333 1_555 1_555
C60 C61 1.391 1_555 1_555
C68 C69 1.394 1_555 1_555
C76 C77 1.398 1_555 1_555
C85 C86 1.389 1_555 1_555
C91 C92 1.393 1_555 1_555
C97 C98 1.394 1_555 1_555
C103 C104 1.388 1_555 1_555
C109 C110 1.394 1_555 1_555
C115 C116 1.385 1_555 1_555
C121 C122 1.388 1_555 1_555
C127 C128 1.394 1_555 1_555
C133 C134 1.389 1_555 1_555
C139 C140 1.390 1_555 1_555
C145 C146 1.389 1_555 1_555
C151 C152 1.392 1_555 1_555
C157 C158 1.384 1_555 1_555
C160F C161F 1.367 1_555 1_555
C163A C164A 1.369 1_555 1_555
#END

data_CSD_CIF_HAGJEG
_audit_creation_date 2012-01-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAGJEG
_database_code_depnum_ccdc_archive 'CCDC 780064'
_chemical_formula_sum 'C34 H50 Cr1 N5'
_chemical_formula_moiety
;
C34 H50 Cr1 N5
;
_journal_coden_Cambridge 29
_journal_volume 637
_journal_year 2011
_journal_page_first 1597
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"Juanjuan Wang"
"Gengwen Tan"
"Dongli An"
"Hongping Zhu"
"Ying Yang"
_chemical_name_systematic
;
trans-bis(1,3-Di-isopropyl-4,5-dimethyl-2,3-dihydro-1H-imidazol-2-ylidene)-nit
rido-diphenyl-chromium(v)
;
_chemical_melting_point 463.15
_cell_volume   3202.839
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.204
_exptl_crystal_description 'column'
_diffrn_ambient_temperature 173
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0399
_refine_ls_wR_factor_gt 0.0399
_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 10.7366(5)
_cell_length_b 18.9421(10)
_cell_length_c 16.2622(8)
_cell_angle_alpha 90
_cell_angle_beta 104.439(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.25
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.19044(3) 0.230870(17) 0.48152(2)
N1 N -0.02990(15) 0.32465(9) 0.51842(10)
N2 N 0.15443(15) 0.36496(9) 0.58577(10)
N3 N 0.39588(15) 0.14696(9) 0.41427(11)
N4 N 0.44974(15) 0.14981(9) 0.55044(11)
N5 N 0.09240(16) 0.20908(9) 0.39855(11)
C1 C 0.28310(18) 0.31551(11) 0.43480(12)
C2 C 0.41533(19) 0.32578(12) 0.44545(14)
H1 H 0.47310 0.29290 0.47900
C3 C 0.4660(2) 0.38200(13) 0.40908(15)
H2 H 0.55660 0.38730 0.41930
C4 C 0.3861(2) 0.42960(12) 0.35877(15)
H3 H 0.42020 0.46750 0.33310
C5 C 0.2552(2) 0.42155(12) 0.34604(14)
H4 H 0.19830 0.45410 0.31110
C6 C 0.20608(19) 0.36632(11) 0.38379(13)
H5 H 0.11540 0.36270 0.37460
C7 C 0.13945(18) 0.15778(11) 0.56691(14)
C8 C 0.1058(2) 0.17321(13) 0.64228(14)
H6 H 0.10870 0.22110 0.66000
C9 C 0.0683(2) 0.12265(14) 0.69294(15)
H7 H 0.04650 0.13640 0.74380
C10 C 0.0625(2) 0.05267(14) 0.66978(16)
H8 H 0.03640 0.01790 0.70410
C11 C 0.0955(2) 0.03368(13) 0.59568(16)
H9 H 0.09300 -0.01440 0.57890
C12 C 0.1321(2) 0.08552(12) 0.54608(15)
H10 H 0.15350 0.07140 0.49520
C13 C 0.35676(19) 0.17136(11) 0.48167(13)
C14 C 0.51101(19) 0.10869(11) 0.44043(14)
C15 C 0.54418(19) 0.11060(11) 0.52600(14)
C16 C 0.5819(2) 0.07450(14) 0.38288(16)
H11 H 0.64160 0.03920 0.41470
H12 H 0.63010 0.11040 0.36030
H13 H 0.52030 0.05140 0.33580
C17 C 0.6594(2) 0.07696(13) 0.58396(15)
H14 H 0.72100 0.06340 0.55130
H15 H 0.63260 0.03490 0.61020
H16 H 0.70000 0.11060 0.62840
C18 C 0.3256(2) 0.16318(12) 0.32555(13)
H17 H 0.26090 0.20020 0.32930
C19 C 0.44857(19) 0.17170(11) 0.63739(13)
H18 H 0.36880 0.20050 0.63200
C20 C 0.09821(18) 0.31074(11) 0.53487(12)
C21 C 0.06254(19) 0.41306(11) 0.59866(13)
C22 C -0.05208(19) 0.38830(11) 0.55599(13)
C23 C 0.0910(2) 0.48055(12) 0.64739(14)
H19 H 0.01120 0.49990 0.65700
H20 H 0.12860 0.51450 0.61500
H21 H 0.15200 0.47150 0.70210
C24 C -0.1814(2) 0.42160(13) 0.54820(15)
H22 H -0.17000 0.47090 0.56670
H23 H -0.22730 0.39590 0.58390
H24 H -0.23120 0.41970 0.48890
C25 C -0.12734(18) 0.27450(12) 0.47069(13)
H25 H -0.07970 0.23090 0.46200
C26 C 0.29447(18) 0.36566(11) 0.62585(13)
H26 H 0.33230 0.32510 0.60100
C27 C 0.2491(2) 0.09927(13) 0.28425(15)
H27 H 0.19300 0.08310 0.31960
H28 H 0.30840 0.06130 0.27860
H29 H 0.19660 0.11230 0.22790
C28 C 0.4108(2) 0.19510(14) 0.27373(15)
H30 H 0.46660 0.23100 0.30760
H31 H 0.35710 0.21690 0.22240
H32 H 0.46380 0.15800 0.25770
C29 C 0.4370(2) 0.10933(12) 0.69305(13)
H33 H 0.36160 0.08110 0.66550
H34 H 0.42730 0.12630 0.74810
H35 H 0.51450 0.08010 0.70170
C30 C 0.56144(19) 0.22028(12) 0.67635(14)
H36 H 0.56280 0.25990 0.63790
H37 H 0.64210 0.19380 0.68530
H38 H 0.55180 0.23830 0.73090
C31 C -0.2215(2) 0.25245(14) 0.52170(16)
H39 H -0.17400 0.23520 0.57750
H40 H -0.27720 0.21480 0.49150
H41 H -0.27430 0.29310 0.52900
C32 C -0.1917(2) 0.30228(14) 0.38323(14)
H42 H -0.12710 0.30890 0.35070
H43 H -0.23310 0.34760 0.38850
H44 H -0.25660 0.26840 0.35380
C33 C 0.36072(19) 0.43141(12) 0.60573(15)
H45 H 0.33270 0.44120 0.54470
H46 H 0.45410 0.42430 0.62190
H47 H 0.33840 0.47140 0.63750
C34 C 0.3197(2) 0.35130(13) 0.72111(14)
H48 H 0.27650 0.30750 0.73030
H49 H 0.28650 0.39060 0.74850
H50 H 0.41250 0.34660 0.74560
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
Cr1 N5 1.546 1_555 1_555
N1 C20 1.360 1_555 1_555
N2 C20 1.362 1_555 1_555
N3 C13 1.349 1_555 1_555
N4 C13 1.363 1_555 1_555
C1 Cr1 2.125 1_555 1_555
C2 C1 1.400 1_555 1_555
H1 C2 0.949 1_555 1_555
C3 C2 1.393 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.367 1_555 1_555
H3 C4 0.949 1_555 1_555
C5 C4 1.377 1_555 1_555
H4 C5 0.950 1_555 1_555
C6 C1 1.399 1_555 1_555
H5 C6 0.950 1_555 1_555
C7 Cr1 2.127 1_555 1_555
C8 C7 1.393 1_555 1_555
H6 C8 0.950 1_555 1_555
C9 C8 1.387 1_555 1_555
H7 C9 0.950 1_555 1_555
C10 C9 1.375 1_555 1_555
H8 C10 0.950 1_555 1_555
C11 C10 1.386 1_555 1_555
H9 C11 0.949 1_555 1_555
C12 C7 1.408 1_555 1_555
H10 C12 0.951 1_555 1_555
C13 Cr1 2.111 1_555 1_555
C14 N3 1.404 1_555 1_555
C15 N4 1.392 1_555 1_555
C16 C14 1.493 1_555 1_555
H11 C16 0.980 1_555 1_555
H12 C16 0.980 1_555 1_555
H13 C16 0.981 1_555 1_555
C17 C15 1.498 1_555 1_555
H14 C17 0.980 1_555 1_555
H15 C17 0.980 1_555 1_555
H16 C17 0.980 1_555 1_555
C18 N3 1.484 1_555 1_555
H17 C18 1.000 1_555 1_555
C19 N4 1.477 1_555 1_555
H18 C19 1.001 1_555 1_555
C20 Cr1 2.110 1_555 1_555
C21 N2 1.397 1_555 1_555
C22 N1 1.399 1_555 1_555
C23 C21 1.495 1_555 1_555
H19 C23 0.980 1_555 1_555
H20 C23 0.980 1_555 1_555
H21 C23 0.979 1_555 1_555
C24 C22 1.501 1_555 1_555
H22 C24 0.979 1_555 1_555
H23 C24 0.980 1_555 1_555
H24 C24 0.980 1_555 1_555
C25 N1 1.481 1_555 1_555
H25 C25 1.000 1_555 1_555
C26 N2 1.482 1_555 1_555
H26 C26 1.000 1_555 1_555
C27 C18 1.522 1_555 1_555
H27 C27 0.980 1_555 1_555
H28 C27 0.980 1_555 1_555
H29 C27 0.980 1_555 1_555
C28 C18 1.516 1_555 1_555
H30 C28 0.980 1_555 1_555
H31 C28 0.980 1_555 1_555
H32 C28 0.980 1_555 1_555
C29 C19 1.512 1_555 1_555
H33 C29 0.980 1_555 1_555
H34 C29 0.981 1_555 1_555
H35 C29 0.980 1_555 1_555
C30 C19 1.528 1_555 1_555
H36 C30 0.979 1_555 1_555
H37 C30 0.980 1_555 1_555
H38 C30 0.980 1_555 1_555
C31 C25 1.518 1_555 1_555
H39 C31 0.980 1_555 1_555
H40 C31 0.980 1_555 1_555
H41 C31 0.981 1_555 1_555
C32 C25 1.512 1_555 1_555
H42 C32 0.980 1_555 1_555
H43 C32 0.980 1_555 1_555
H44 C32 0.980 1_555 1_555
C33 C26 1.510 1_555 1_555
H45 C33 0.980 1_555 1_555
H46 C33 0.980 1_555 1_555
H47 C33 0.980 1_555 1_555
C34 C26 1.529 1_555 1_555
H48 C34 0.980 1_555 1_555
H49 C34 0.979 1_555 1_555
H50 C34 0.980 1_555 1_555
C5 C6 1.382 1_555 1_555
C11 C12 1.388 1_555 1_555
C14 C15 1.348 1_555 1_555
C21 C22 1.338 1_555 1_555
#END

data_CSD_CIF_HAZPON
_audit_creation_date 1994-09-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAZPON
_chemical_formula_sum 'C46 H55 N6 O13.5 Os2 S4'
_chemical_formula_moiety
;
C40 H38 N6 O10 Os2 S4,0.5(C4 H10 O1),C4 H8 O1,2(H2 O1)
;
_journal_coden_Cambridge 580
_journal_volume 12
_journal_year 1993
_journal_page_first 1635
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Wa-Hung Leung"
"E.Kin-Fai Chow"
"Shie-Ming Peng"
_chemical_name_systematic
;
bis(μ₂-Hydroxo)-bis(1,2-bis(p-toluenesulfonylamido)benzene)-dinitrido-di-os
mium(vi) diethyl ether tetrahydrofuran solvate dihydrate
;
_cell_volume   2764.386
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.697
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K

;
_refine_special_details
;
The ether solvent is disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.062
_refine_ls_wR_factor_gt 0.062
_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 11.363(8)
_cell_length_b 14.289(9)
_cell_length_c 18.580(7)
_cell_angle_alpha 109.55(5)
_cell_angle_beta 102.62(3)
_cell_angle_gamma 90.23(5)
_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
Os 1.23
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Os1 Os 0.37846(10) 0.24059(9) 0.17683(7)
Os2 Os 0.23353(10) 0.15252(9) 0.26681(7)
S1 S 0.6300(6) 0.1451(5) 0.1609(4)
S2 S 0.3272(7) 0.4733(6) 0.2097(5)
S3 S 0.3653(6) -0.0240(5) 0.3159(4)
S4 S 0.1036(6) 0.3329(6) 0.3749(4)
O1 O 0.5364(15) 0.0630(13) 0.1218(9)
O2 O 0.7115(15) 0.1598(13) 0.1152(10)
O3 O 0.2053(17) 0.4220(15) 0.1807(12)
O4 O 0.3515(18) 0.5548(14) 0.2790(11)
O5 O 0.3514(16) -0.0541(13) 0.2346(10)
O6 O 0.4866(14) -0.0153(13) 0.3644(11)
O7 O 0.0613(14) 0.3361(13) 0.2968(10)
O8 O 0.0134(15) 0.3300(14) 0.4162(11)
O9 O 0.3709(14) 0.1287(12) 0.2174(10)
O10 O 0.2535(15) 0.2690(12) 0.2362(11)
N1 N 0.5595(16) 0.2418(14) 0.1920(11)
N2 N 0.4162(18) 0.3863(16) 0.2155(11)
N3 N 0.3083(15) 0.0818(15) 0.3435(11)
N4 N 0.1824(16) 0.2383(14) 0.3662(11)
N5 N 0.3276(18) 0.2037(16) 0.0882(13)
N6 N 0.1143(21) 0.0838(18) 0.2104(12)
C1 C 0.6258(22) 0.3410(18) 0.2254(14)
C2 C 0.7547(24) 0.3612(20) 0.2466(16)
C3 C 0.8062(25) 0.454(2) 0.2732(18)
C4 C 0.740(3) 0.5292(23) 0.2820(18)
C5 C 0.606(3) 0.5147(21) 0.2647(17)
C6 C 0.5493(24) 0.4163(19) 0.2321(14)
C7 C 0.7208(22) 0.1256(18) 0.2481(15)
C8 C 0.6677(21) 0.1190(19) 0.3070(15)
C9 C 0.7315(21) 0.0968(20) 0.3657(15)
C10 C 0.8518(23) 0.0847(20) 0.3710(16)
C11 C 0.933(3) 0.061(3) 0.4416(18)
C12 C 0.9085(22) 0.0909(22) 0.3144(17)
C13 C 0.8419(21) 0.1143(20) 0.2520(17)
C14 C 0.3421(22) 0.5209(20) 0.1382(15)
C15 C 0.337(3) 0.4535(22) 0.0615(17)
C16 C 0.336(3) 0.4947(24) -0.0014(18)
C17 C 0.340(3) 0.5976(22) 0.0153(18)
C18 C 0.328(4) 0.636(3) -0.0529(21)
C19 C 0.344(3) 0.6585(21) 0.0897(17)
C20 C 0.343(3) 0.6208(22) 0.1515(18)
C21 C 0.291(2) 0.1241(18) 0.4205(14)
C22 C 0.3405(22) 0.0886(19) 0.4815(16)
C23 C 0.319(3) 0.1332(21) 0.5538(16)
C24 C 0.252(3) 0.2115(24) 0.5634(17)
C25 C 0.201(3) 0.2531(21) 0.5063(16)
C26 C 0.2213(23) 0.2067(19) 0.4314(15)
C27 C 0.2746(22) -0.1108(18) 0.3333(15)
C28 C 0.335(3) -0.1695(21) 0.3721(19)
C29 C 0.255(3) -0.2408(22) 0.3837(19)
C30 C 0.132(3) -0.2555(23) 0.3551(20)
C31 C 0.061(3) -0.332(3) 0.3684(24)
C32 C 0.079(3) -0.194(3) 0.3199(25)
C33 C 0.1511(24) -0.1200(23) 0.3091(19)
C34 C 0.2029(22) 0.4381(19) 0.4315(14)
C35 C 0.3018(23) 0.4543(20) 0.4020(14)
C36 C 0.3809(23) 0.5354(19) 0.4443(15)
C37 C 0.3704(24) 0.6022(21) 0.5136(18)
C38 C 0.459(3) 0.6955(24) 0.5589(19)
C39 C 0.262(3) 0.5811(23) 0.5402(17)
C40 C 0.1821(23) 0.5004(21) 0.5010(16)
O11 O 0.5486(19) 0.8798(17) 0.1568(13)
O12 O 0.3091(19) 0.9288(17) 0.0569(13)
O13 O 0.9665(21) 0.2767(18) 0.1246(14)
C41 C 0.603(3) 0.842(3) 0.2168(22)
C42 C 0.713(5) 0.795(4) 0.201(3)
C43 C 0.726(4) 0.805(4) 0.129(3)
C44 C 0.616(4) 0.845(3) 0.0954(24)
O14? O 0.968(4) 0.970(4) 0.018(3)
C45? C 1.032(5) 0.846(5) 0.036(4)
C46? C 1.039(7) 0.702(6) 0.058(5)
H1 H 0.42400 0.07500 0.21500
H2 H 0.21000 0.32900 0.24900
H3 H 0.80600 0.30400 0.24100
H4 H 0.89300 0.46800 0.28600
H5 H 0.77700 0.59700 0.30100
H6 H 0.55700 0.57300 0.27600
H7 H 0.58000 0.13000 0.30300
H8 H 0.69500 0.08900 0.40600
H9 H 1.01500 0.05500 0.43700
H10 H 0.93300 0.11400 0.49100
H11 H 0.90300 0.00100 0.44600
H12 H 0.99600 0.08200 0.32100
H13 H 0.87900 0.12100 0.21000
H14 H 0.33700 0.38100 0.05000
H15 H 0.33900 0.45100 -0.05500
H16 H 0.33400 0.70800 -0.03600
H17 H 0.39800 0.61800 -0.07900
H18 H 0.25800 0.61000 -0.09200
H19 H 0.35200 0.73000 0.10100
H20 H 0.34600 0.66800 0.20500
H21 H 0.38900 0.03200 0.47200
H22 H 0.35100 0.11200 0.59800
H23 H 0.23600 0.24400 0.61600
H24 H 0.15000 0.31200 0.51800
H25 H 0.42500 -0.16500 0.38900
H26 H 0.29300 -0.27900 0.41600
H27 H -0.02600 -0.33600 0.34500
H28 H 0.08400 -0.40100 0.34400
H29 H 0.06700 -0.32500 0.42300
H30 H -0.01100 -0.19900 0.30300
H31 H 0.11200 -0.07300 0.28400
H32 H 0.31200 0.40800 0.35100
H33 H 0.45100 0.54600 0.42500
H34 H 0.43600 0.73500 0.60600
H35 H 0.53900 0.67900 0.57300
H36 H 0.45900 0.73800 0.52800
H37 H 0.25000 0.63100 0.59100
H38 H 0.11200 0.48900 0.52200
H39 H 0.62700 0.89700 0.26900
H40 H 0.54800 0.79600 0.22500
H41 H 0.78200 0.82100 0.24300
H42 H 0.70100 0.72300 0.19300
H43 H 0.74000 0.74600 0.09100
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
Os1 O9 1.991 1_555 1_555
Os2 O9 1.954 1_555 1_555
S1 O1 1.455 1_555 1_555
S2 O3 1.465 1_555 1_555
S3 O5 1.397 1_555 1_555
S4 O7 1.442 1_555 1_555
O2 S1 1.444 1_555 1_555
O4 S2 1.389 1_555 1_555
O6 S3 1.452 1_555 1_555
O8 S4 1.416 1_555 1_555
O9 H1 0.973 1_555 1_555
O10 Os1 1.946 1_555 1_555
N1 Os1 2.014 1_555 1_555
N2 Os1 1.973 1_555 1_555
N3 Os2 2.053 1_555 1_555
N4 Os2 2.052 1_555 1_555
N5 Os1 1.525 1_555 1_555
N6 Os2 1.606 1_555 1_555
C1 N1 1.470 1_555 1_555
C2 C1 1.433 1_555 1_555
C3 C2 1.332 1_555 1_555
C4 C3 1.300 1_555 1_555
C5 C4 1.484 1_555 1_555
C6 N2 1.506 1_555 1_555
C7 S1 1.828 1_555 1_555
C8 C7 1.388 1_555 1_555
C9 C8 1.305 1_555 1_555
C10 C9 1.365 1_555 1_555
C11 C10 1.568 1_555 1_555
C12 C10 1.374 1_555 1_555
C13 C7 1.375 1_555 1_555
C14 S2 1.720 1_555 1_555
C15 C14 1.417 1_555 1_555
C16 C15 1.472 1_555 1_555
C17 C16 1.396 1_555 1_555
C18 C17 1.522 1_555 1_555
C19 C17 1.355 1_555 1_555
C20 C14 1.364 1_555 1_555
C21 N3 1.413 1_555 1_555
C22 C21 1.402 1_555 1_555
C23 C22 1.357 1_555 1_555
C24 C23 1.340 1_555 1_555
C25 C24 1.404 1_555 1_555
C26 N4 1.414 1_555 1_555
C27 S3 1.763 1_555 1_555
C28 C27 1.374 1_555 1_555
C29 C28 1.461 1_555 1_555
C30 C29 1.371 1_555 1_555
C31 C30 1.472 1_555 1_555
C32 C30 1.334 1_555 1_555
C33 C27 1.368 1_555 1_555
C34 S4 1.746 1_555 1_555
C35 C34 1.403 1_555 1_555
C36 C35 1.357 1_555 1_555
C37 C36 1.352 1_555 1_555
C38 C37 1.539 1_555 1_555
C39 C37 1.488 1_555 1_555
C40 C34 1.372 1_555 1_555
O11 C41 1.422 1_555 1_555
C41 C42 1.461 1_555 1_555
C42 C43 1.430 1_555 1_555
C43 C44 1.477 1_555 1_555
C44 O11 1.463 1_555 1_555
H2 O10 0.977 1_555 1_555
H3 C2 0.996 1_555 1_555
H4 C3 0.966 1_555 1_555
H5 C4 0.971 1_555 1_555
H6 C5 0.993 1_555 1_555
H7 C8 1.000 1_555 1_555
H8 C9 0.968 1_555 1_555
H9 C11 0.956 1_555 1_555
H10 C11 0.975 1_555 1_555
H11 C11 0.956 1_555 1_555
H12 C12 0.989 1_555 1_555
H13 C13 0.995 1_555 1_555
H14 C15 0.985 1_555 1_555
H15 C16 0.991 1_555 1_555
H16 C18 0.967 1_555 1_555
H17 C18 1.010 1_555 1_555
H18 C18 0.929 1_555 1_555
H19 C19 0.971 1_555 1_555
H20 C20 0.990 1_555 1_555
H21 C22 0.969 1_555 1_555
H22 C23 0.967 1_555 1_555
H23 C24 0.989 1_555 1_555
H24 C25 1.014 1_555 1_555
H25 C28 0.997 1_555 1_555
H26 C29 0.976 1_555 1_555
H27 C31 0.982 1_555 1_555
H28 C31 1.000 1_555 1_555
H29 C31 0.972 1_555 1_555
H30 C32 0.997 1_555 1_555
H31 C33 0.994 1_555 1_555
H32 C35 0.989 1_555 1_555
H33 C36 0.973 1_555 1_555
H34 C38 0.961 1_555 1_555
H35 C38 0.943 1_555 1_555
H36 C38 0.965 1_555 1_555
H37 C39 1.012 1_555 1_555
H38 C40 0.995 1_555 1_555
H39 C41 1.003 1_555 1_555
H40 C41 0.975 1_555 1_555
H41 C42 0.948 1_555 1_555
H42 C42 0.993 1_555 1_555
H43 C43 0.941 1_555 1_555
Os2 O10 1.958 1_555 1_555
S1 N1 1.601 1_555 1_555
S2 N2 1.622 1_555 1_555
S3 N3 1.613 1_555 1_555
S4 N4 1.607 1_555 1_555
C1 C6 1.376 1_555 1_555
C5 C6 1.418 1_555 1_555
C12 C13 1.381 1_555 1_555
C19 C20 1.424 1_555 1_555
C21 C26 1.407 1_555 1_555
C25 C26 1.398 1_555 1_555
C32 C33 1.427 1_555 1_555
C39 C40 1.351 1_555 1_555
#END

data_CSD_CIF_HITWAI
_audit_creation_date 1999-06-22
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HITWAI
_database_code_depnum_ccdc_archive 'CCDC 100684'
_chemical_formula_sum 'C22 H17 Cr1 N4 O2'
_chemical_formula_moiety
;
C20 H14 Cr1 N3 O2,C2 H3 N1
;
_journal_coden_Cambridge 155
_journal_volume 281
_journal_year 1998
_journal_page_first 207
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"A.Hori"
"T.Ozawa"
"H.Yoshida"
"Y.Imori"
"Y.Kuribayashi"
"E.Nakano"
"N.Azuma"
_chemical_name_systematic
;
(N,N'-bis(Salicylidene)-o-phenylenediamine)-nitrido-chromium(v) acetonitrile 
solvate
;
_cell_volume   3964.841
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.412
_exptl_crystal_description 'prismatic'
_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 0.0747
_refine_ls_wR_factor_gt 0.0747
_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 26.84(1)
_cell_length_b 6.671(2)
_cell_length_c 24.026(5)
_cell_angle_alpha 90
_cell_angle_beta 112.83(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.26
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
Cr1 Cr 0.1466(1) 0.3846(3) 0.2330(1)
O1 O 0.1497(3) 0.309(1) 0.3102(3)
O2 O 0.0966(3) 0.587(1) 0.2325(3)
N1 N 0.2004(3) 0.492(1) 0.2421(4)
N2 N 0.1664(3) 0.105(1) 0.2197(4)
N3 N 0.1105(3) 0.370(1) 0.1418(3)
N4 N -0.0737(6) 0.428(2) 0.0525(6)
C1 C 0.2003(4) 0.006(1) 0.3250(5)
C2 C 0.1794(4) 0.169(1) 0.3457(5)
C3 C 0.1916(4) 0.178(1) 0.4088(5)
C4 C 0.2224(5) 0.033(1) 0.4469(4)
C5 C 0.2431(4) -0.126(2) 0.4257(5)
C6 C 0.2312(4) -0.141(1) 0.3653(5)
C7 C 0.1895(4) -0.024(1) 0.2618(5)
C8 C 0.1581(4) 0.059(1) 0.1584(5)
C9 C 0.1277(4) 0.201(1) 0.1173(5)
C10 C 0.1162(4) 0.174(1) 0.0554(5)
C11 C 0.1348(5) 0.005(2) 0.0372(5)
C12 C 0.1648(4) -0.133(1) 0.0784(5)
C13 C 0.1772(4) -0.106(1) 0.1392(5)
C14 C 0.0769(4) 0.500(2) 0.1079(5)
C15 C 0.0583(4) 0.676(1) 0.1281(5)
C16 C 0.0687(4) 0.710(1) 0.1900(5)
C17 C 0.0474(4) 0.889(2) 0.2045(5)
C18 C 0.0168(4) 1.020(1) 0.1598(7)
C19 C 0.0058(5) 0.976(2) 0.0984(7)
C20 C 0.0265(5) 0.806(2) 0.0841(6)
C21 C -0.0807(7) 0.515(2) 0.0872(7)
C22 C -0.0928(7) 0.635(2) 0.1314(8)
H1 H 0.17802 0.28564 0.42467
H2 H 0.22979 0.04202 0.48885
H3 H 0.26529 -0.22300 0.45284
H4 H 0.24407 -0.25250 0.35035
H5 H 0.20021 -0.14754 0.25045
H6 H 0.09587 0.27106 0.02671
H7 H 0.12672 -0.01554 -0.00453
H8 H 0.17734 -0.24941 0.06498
H9 H 0.19889 -0.20132 0.16760
H10 H 0.06324 0.47741 0.06562
H11 H 0.05425 0.91848 0.24549
H12 H 0.00312 1.13950 0.17026
H13 H -0.01584 1.06486 0.06748
H14 H 0.01880 0.77661 0.04287
H15 H -0.06305 0.62989 0.16925
H16 H -0.09895 0.77055 0.11794
H17 H -0.12414 0.58403 0.13556
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
Cr1 O1 1.893 1_555 1_555
O1 C2 1.307 1_555 1_555
O2 Cr1 1.900 1_555 1_555
N1 Cr1 1.550 1_555 1_555
N2 Cr1 1.999 1_555 1_555
N3 Cr1 2.025 1_555 1_555
N4 C21 1.090 1_555 1_555
C1 C2 1.400 1_555 1_555
C2 C3 1.423 1_555 1_555
C3 C4 1.367 1_555 1_555
C4 C5 1.383 1_555 1_555
C5 C6 1.363 1_555 1_555
C6 C1 1.401 1_555 1_555
C7 N2 1.289 1_555 1_555
C8 N2 1.435 1_555 1_555
C9 N3 1.429 1_555 1_555
C10 C9 1.408 1_555 1_555
C11 C10 1.371 1_555 1_555
C12 C11 1.363 1_555 1_555
C13 C8 1.368 1_555 1_555
C14 N3 1.288 1_555 1_555
C15 C14 1.432 1_555 1_555
C16 O2 1.297 1_555 1_555
C17 C16 1.424 1_555 1_555
C18 C17 1.381 1_555 1_555
C19 C18 1.418 1_555 1_555
C20 C15 1.378 1_555 1_555
C21 C22 1.463 1_555 1_555
C22 H15 0.950 1_555 1_555
H1 C3 0.950 1_555 1_555
H2 C4 0.951 1_555 1_555
H3 C5 0.947 1_555 1_555
H4 C6 0.948 1_555 1_555
H5 C7 0.947 1_555 1_555
H6 C10 0.949 1_555 1_555
H7 C11 0.950 1_555 1_555
H8 C12 0.951 1_555 1_555
H9 C13 0.949 1_555 1_555
H10 C14 0.949 1_555 1_555
H11 C17 0.950 1_555 1_555
H12 C18 0.951 1_555 1_555
H13 C19 0.952 1_555 1_555
H14 C20 0.951 1_555 1_555
H16 C22 0.953 1_555 1_555
H17 C22 0.948 1_555 1_555
C1 C7 1.445 1_555 1_555
C8 C9 1.383 1_555 1_555
C12 C13 1.378 1_555 1_555
C15 C16 1.421 1_555 1_555
C19 C20 1.364 1_555 1_555
#END

data_CSD_CIF_IJOHEV
_audit_creation_date 2011-03-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD IJOHEV
_database_code_depnum_ccdc_archive 'CCDC 811189'
_chemical_formula_sum 'C52 H44 Cr1 N5 O2 P2'
_chemical_formula_moiety
;
2(C24 H20 P1 1+),C4 Cr1 N5 2-,2(H2 O1)
;
_journal_coeditor_code "IUCr FJ2383"
_journal_coden_Cambridge 1370
_journal_volume 67
_journal_year 2011
_journal_page_first m227
_journal_name_full 'Acta Crystallogr.,Sect.E:Struct.Rep.Online '
loop_
_publ_author_name
"M.Schau-Magnussen"
"J.Bendix"
_chemical_name_systematic
;
bis(Tetraphenylphosphonium) tetracyano-nitrido-chromium(v) dihydrate
;
_cell_volume   2305.357
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_density_diffrn 1.275
_exptl_special_details
;
Isostructural with the manganese analogue

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 122
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0389
_refine_ls_wR_factor_gt 0.0389
_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 11.996(5)
_cell_length_b 12.387(5)
_cell_length_c 16.721(4)
_cell_angle_alpha 98.34(3)
_cell_angle_beta 110.01(2)
_cell_angle_gamma 90.52(4)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.25
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
Cr1 Cr 0.97125(3) 0.24895(3) 0.24580(2)
N1 N 1.03216(19) 0.34819(17) 0.31458(13)
C1 C 0.9557(2) 0.3156(2) 0.13640(16)
N2 N 0.9541(2) 0.35860(19) 0.07957(15)
C2 C 1.1055(2) 0.16264(19) 0.22511(14)
N3 N 1.17809(19) 0.10990(18) 0.21318(14)
C3 C 0.9671(2) 0.1357(2) 0.32438(15)
N4 N 0.96893(19) 0.07573(18) 0.37107(14)
C4 C 0.7926(2) 0.25946(19) 0.22163(15)
N5 N 0.6916(2) 0.25833(18) 0.20697(14)
P1 P 0.66573(5) 0.81476(5) 0.15855(4)
C5 C 0.7218(2) 0.88033(19) 0.08928(14)
C6 C 0.7143(3) 0.9925(2) 0.08778(17)
H1 H 0.67720 1.03530 0.12230
C7 C 0.7613(3) 1.0411(2) 0.03558(18)
H2 H 0.75750 1.11760 0.03510
C8 C 0.8135(3) 0.9788(2) -0.01559(17)
H3 H 0.84520 1.01250 -0.05140
C9 C 0.8200(2) 0.8679(2) -0.01495(16)
H4 H 0.85590 0.82540 -0.05050
C10 C 0.7746(2) 0.8180(2) 0.03735(16)
H5 H 0.77940 0.74150 0.03780
C11 C 0.5901(2) 0.91094(18) 0.20943(14)
C12 C 0.4676(2) 0.89460(19) 0.18939(15)
H6 H 0.42590 0.83100 0.15160
C13 C 0.4068(2) 0.9710(2) 0.22452(16)
H7 H 0.32350 0.95970 0.21090
C14 C 0.4674(2) 1.0636(2) 0.27944(15)
H8 H 0.42550 1.11600 0.30350
C15 C 0.5885(2) 1.08050(19) 0.29953(15)
H9 H 0.62930 1.14450 0.33720
C16 C 0.6512(2) 1.00486(19) 0.26518(14)
H10 H 0.73460 1.01660 0.27930
C17 C 0.5587(2) 0.70555(18) 0.09688(14)
C18 C 0.5339(2) 0.62444(19) 0.13962(15)
H11 H 0.58330 0.62050 0.19720
C19 C 0.4381(2) 0.5503(2) 0.09839(17)
H12 H 0.42110 0.49560 0.12760
C20 C 0.3670(2) 0.5554(2) 0.01483(17)
H13 H 0.30060 0.50440 -0.01320
C21 C 0.3914(2) 0.6341(2) -0.02869(17)
H14 H 0.34250 0.63630 -0.08660
C22 C 0.4872(2) 0.7097(2) 0.01209(15)
H15 H 0.50400 0.76400 -0.01760
C23 C 0.7823(2) 0.75651(19) 0.23712(15)
C24 C 0.8155(2) 0.7932(2) 0.32521(15)
H16 H 0.77950 0.85380 0.34580
C25 C 0.9016(2) 0.7406(2) 0.38291(16)
H17 H 0.92520 0.76620 0.44300
C26 C 0.9530(2) 0.6517(2) 0.35352(17)
H18 H 1.01070 0.61550 0.39340
C27 C 0.9207(2) 0.6150(2) 0.26603(17)
H19 H 0.95660 0.55380 0.24600
C28 C 0.8365(2) 0.6671(2) 0.20761(16)
H20 H 0.81520 0.64230 0.14750
P2 P 0.65911(5) 0.34699(5) 0.62208(4)
C29 C 0.72980(19) 0.38164(18) 0.54899(14)
C30 C 0.7530(2) 0.29675(19) 0.49283(14)
H21 H 0.72960 0.22320 0.49260
C31 C 0.8102(2) 0.3205(2) 0.43758(14)
H22 H 0.82760 0.26290 0.40040
C32 C 0.8421(2) 0.4279(2) 0.43637(15)
H23 H 0.88070 0.44390 0.39800
C33 C 0.8178(2) 0.5120(2) 0.49107(15)
H24 H 0.83930 0.58560 0.48990
C34 C 0.7620(2) 0.48910(19) 0.54750(14)
H25 H 0.74590 0.54700 0.58520
C35 C 0.6187(2) 0.46906(18) 0.67540(14)
C36 C 0.4995(2) 0.4868(2) 0.66260(15)
H26 H 0.43860 0.43510 0.62460
C37 C 0.4707(2) 0.5803(2) 0.70586(16)
H27 H 0.38970 0.59250 0.69750
C38 C 0.5586(3) 0.6560(2) 0.76098(16)
H28 H 0.53770 0.72000 0.79010
C39 C 0.6773(2) 0.6389(2) 0.77403(16)
H29 H 0.73760 0.69120 0.81200
C40 C 0.7081(2) 0.54541(19) 0.73164(15)
H30 H 0.78930 0.53330 0.74070
C41 C 0.5277(2) 0.26263(18) 0.55768(14)
C42 C 0.4935(2) 0.1720(2) 0.58589(16)
H31 H 0.54180 0.15140 0.63890
C43 C 0.3883(2) 0.1116(2) 0.53614(17)
H32 H 0.36490 0.04940 0.55510
C44 C 0.3175(2) 0.1417(2) 0.45915(16)
H33 H 0.24540 0.10020 0.42560
C45 C 0.3512(2) 0.23212(19) 0.43086(15)
H34 H 0.30220 0.25280 0.37810
C46 C 0.4566(2) 0.29250(18) 0.47958(14)
H35 H 0.48040 0.35400 0.45990
C47 C 0.75605(19) 0.27572(18) 0.70289(14)
C48 C 0.8202(2) 0.19116(19) 0.67944(16)
H36 H 0.81290 0.17100 0.62080
C49 C 0.8942(2) 0.1368(2) 0.74176(17)
H37 H 0.93740 0.07890 0.72570
C50 C 0.9056(2) 0.1663(2) 0.82709(17)
H38 H 0.95720 0.12890 0.86960
C51 C 0.8427(2) 0.2498(2) 0.85098(16)
H39 H 0.85100 0.26990 0.90990
C52 C 0.7672(2) 0.3046(2) 0.78916(15)
H40 H 0.72330 0.36170 0.80550
O1 O 0.8836(2) 0.57434(19) 0.01213(19)
H41 H 0.910(4) 0.513(2) 0.025(3)
H42 H 0.931(3) 0.592(3) -0.013(2)
O2 O 0.85439(16) 0.04312(15) 0.49856(12)
H43 H 0.884(3) 0.052(2) 0.4627(16)
H44 H 0.906(2) 0.016(2) 0.5356(16)
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
Cr1 N1 1.538 1_555 1_555
C1 Cr1 2.066 1_555 1_555
N2 C1 1.150 1_555 1_555
C2 Cr1 2.040 1_555 1_555
N3 C2 1.147 1_555 1_555
C3 Cr1 2.068 1_555 1_555
N4 C3 1.148 1_555 1_555
C4 Cr1 2.050 1_555 1_555
N5 C4 1.151 1_555 1_555
P1 C5 1.803 1_555 1_555
C5 C6 1.396 1_555 1_555
C6 H1 0.951 1_555 1_555
C7 C6 1.388 1_555 1_555
H2 C7 0.950 1_555 1_555
C8 C7 1.380 1_555 1_555
H3 C8 0.950 1_555 1_555
C9 C8 1.378 1_555 1_555
H4 C9 0.951 1_555 1_555
C10 C5 1.394 1_555 1_555
H5 C10 0.951 1_555 1_555
C11 P1 1.794 1_555 1_555
C12 C11 1.397 1_555 1_555
H6 C12 0.950 1_555 1_555
C13 C12 1.385 1_555 1_555
H7 C13 0.950 1_555 1_555
C14 C13 1.382 1_555 1_555
H8 C14 0.951 1_555 1_555
C15 C14 1.381 1_555 1_555
H9 C15 0.950 1_555 1_555
C16 C11 1.401 1_555 1_555
H10 C16 0.951 1_555 1_555
C17 P1 1.789 1_555 1_555
C18 C17 1.399 1_555 1_555
H11 C18 0.951 1_555 1_555
C19 C18 1.376 1_555 1_555
H12 C19 0.949 1_555 1_555
C20 C19 1.376 1_555 1_555
H13 C20 0.950 1_555 1_555
C21 C20 1.383 1_555 1_555
H14 C21 0.950 1_555 1_555
C22 C17 1.392 1_555 1_555
H15 C22 0.950 1_555 1_555
C23 P1 1.799 1_555 1_555
C24 C23 1.391 1_555 1_555
H16 C24 0.949 1_555 1_555
C25 C24 1.391 1_555 1_555
H17 C25 0.949 1_555 1_555
C26 C25 1.377 1_555 1_555
H18 C26 0.949 1_555 1_555
C27 C26 1.383 1_555 1_555
H19 C27 0.950 1_555 1_555
C28 C23 1.402 1_555 1_555
H20 C28 0.950 1_555 1_555
P2 C29 1.803 1_555 1_555
C29 C30 1.401 1_555 1_555
C30 H21 0.950 1_555 1_555
C31 C30 1.386 1_555 1_555
H22 C31 0.950 1_555 1_555
C32 C31 1.386 1_555 1_555
H23 C32 0.951 1_555 1_555
C33 C32 1.385 1_555 1_555
H24 C33 0.950 1_555 1_555
C34 C29 1.389 1_555 1_555
H25 C34 0.951 1_555 1_555
C35 P2 1.798 1_555 1_555
C36 C35 1.396 1_555 1_555
H26 C36 0.950 1_555 1_555
C37 C36 1.385 1_555 1_555
H27 C37 0.950 1_555 1_555
C38 C37 1.381 1_555 1_555
H28 C38 0.951 1_555 1_555
C39 C38 1.388 1_555 1_555
H29 C39 0.951 1_555 1_555
C40 C35 1.401 1_555 1_555
H30 C40 0.950 1_555 1_555
C41 P2 1.794 1_555 1_555
C42 C41 1.389 1_555 1_555
H31 C42 0.950 1_555 1_555
C43 C42 1.389 1_555 1_555
H32 C43 0.949 1_555 1_555
C44 C43 1.384 1_555 1_555
H33 C44 0.950 1_555 1_555
C45 C44 1.385 1_555 1_555
H34 C45 0.950 1_555 1_555
C46 C41 1.398 1_555 1_555
H35 C46 0.950 1_555 1_555
C47 P2 1.802 1_555 1_555
C48 C47 1.395 1_555 1_555
H36 C48 0.949 1_555 1_555
C49 C48 1.382 1_555 1_555
H37 C49 0.949 1_555 1_555
C50 C49 1.379 1_555 1_555
H38 C50 0.950 1_555 1_555
C51 C50 1.378 1_555 1_555
H39 C51 0.951 1_555 1_555
C52 C47 1.394 1_555 1_555
H40 C52 0.949 1_555 1_555
O1 H41 0.854 1_555 1_555
H42 O1 0.858 1_555 1_555
O2 H43 0.814 1_555 1_555
H44 O2 0.826 1_555 1_555
C9 C10 1.386 1_555 1_555
C15 C16 1.388 1_555 1_555
C21 C22 1.386 1_555 1_555
C27 C28 1.382 1_555 1_555
C33 C34 1.388 1_555 1_555
C39 C40 1.389 1_555 1_555
C45 C46 1.387 1_555 1_555
C51 C52 1.387 1_555 1_555
#END

data_CSD_CIF_JOXWAW
_audit_creation_date 2015-03-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD JOXWAW
_database_code_depnum_ccdc_archive 'CCDC 986857'
_chemical_formula_sum 'C26 H49 Mn0.5 N4.5'
_chemical_formula_moiety
;
C24 H49 N2 1+,0.5(C4 Mn1 N5 2-)
;
_journal_coden_Cambridge 179
_journal_volume 54
_journal_year 2015
_journal_page_first 1139
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"Ryo Ohtani"
"M.Inukai"
"Yuh Hijikata"
"T.Ogawa"
"M.Takenaka"
"M.Ohba"
"S.Kitagawa"
_chemical_name_systematic
;
bis(1-octadecyl-4-aza-1-azoniabicyclo[2.2.2]octane) 
tetrakis(cyano)-nitrido-manganese
;
_cell_volume   5525.257
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.087
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 223
#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 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 26.823(5)
_cell_length_b 12.2894(18)
_cell_length_c 17.209(3)
_cell_angle_alpha 90
_cell_angle_beta 103.094(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.61
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.38162(2) 0.50534(5) 0.29401(4)
N1 N 0.37743(15) 0.2716(3) 0.2199(2)
N2 N 0.38556(15) 0.3968(3) 0.4592(3)
N3 N 0.42549(18) 0.7120(3) 0.3916(3)
N4 N 0.42030(16) 0.6123(3) 0.1537(2)
N5 N 0.32509(14) 0.5317(4) 0.2688(3)
C1 C 0.37887(16) 0.3575(4) 0.2463(3)
C2 C 0.38397(15) 0.4356(4) 0.3981(3)
C3 C 0.40828(18) 0.6374(4) 0.3549(3)
C4 C 0.40506(16) 0.5700(4) 0.2038(3)
N6 N 0.48779(11) 0.4612(3) 0.32379(16)
N7 N 0.58357(11) 0.4091(3) 0.35094(17)
C5 C 0.50143(15) 0.3856(4) 0.3911(3)
C6 C 0.55905(14) 0.3626(3) 0.4151(2)
C7 C 0.52074(16) 0.5570(4) 0.3421(3)
C8 C 0.57777(15) 0.5308(3) 0.3513(3)
C9 C 0.50061(16) 0.4077(4) 0.2543(3)
C10 C 0.55512(14) 0.3670(4) 0.2710(2)
C11 C 0.63947(15) 0.3726(4) 0.3648(3)
C12 C 0.67130(16) 0.3869(4) 0.4452(3)
C13 C 0.72674(16) 0.3568(4) 0.4471(3)
C14 C 0.73728(15) 0.2365(4) 0.4359(3)
C15 C 0.79307(14) 0.2143(4) 0.4350(3)
C16 C 0.80631(15) 0.0961(4) 0.4258(3)
C17 C 0.86121(15) 0.0803(4) 0.4185(3)
C18 C 0.87674(16) -0.0375(4) 0.4106(3)
C19 C 0.93118(15) -0.0495(4) 0.3991(3)
C20 C 0.94753(15) -0.1662(4) 0.3902(3)
C21 C 1.00161(16) -0.1792(4) 0.3801(3)
C22 C 1.01814(16) -0.2952(4) 0.3715(3)
C23 C 1.07239(15) -0.3070(4) 0.3603(3)
C24 C 1.08862(15) -0.4237(4) 0.3504(3)
C25 C 1.14273(15) -0.4354(4) 0.3395(3)
C26 C 1.15942(16) -0.5509(4) 0.3285(3)
C27 C 1.21356(17) -0.5614(4) 0.3171(3)
C28 C 1.22920(18) -0.6763(4) 0.3022(3)
H1 H 0.48310 0.31690 0.37680
H2 H 0.49530 0.45930 0.20980
H3 H 0.55550 0.28730 0.27120
H4 H 0.49030 0.41620 0.43700
H5 H 0.57390 0.39660 0.46660
H6 H 0.56510 0.28400 0.42000
H7 H 0.51580 0.58990 0.39170
H8 H 0.51040 0.61070 0.29940
H9 H 0.59030 0.56290 0.30720
H10 H 0.59770 0.56090 0.40150
H11 H 0.47730 0.34620 0.23800
H12 H 0.57180 0.39230 0.22930
H13 H 0.63990 0.29530 0.35090
H14 H 0.65550 0.41260 0.32760
H15 H 0.65830 0.34070 0.48270
H16 H 0.66960 0.46280 0.46190
H17 H 0.74800 0.38030 0.49840
H18 H 0.73780 0.39800 0.40520
H19 H 0.72820 0.19470 0.47930
H20 H 0.71540 0.21130 0.38560
H21 H 0.80160 0.25560 0.39110
H22 H 0.81470 0.24180 0.48480
H23 H 0.78320 0.06630 0.37810
H24 H 0.80090 0.05520 0.47210
H25 H 0.88410 0.11190 0.46570
H26 H 0.86620 0.12080 0.37180
H27 H 0.85300 -0.07050 0.36500
H28 H 0.87370 -0.07740 0.45860
H29 H 0.93420 -0.00860 0.35150
H30 H 0.95480 -0.01680 0.44500
H31 H 0.94400 -0.20720 0.43750
H32 H 0.92410 -0.19850 0.34390
H33 H 1.02500 -0.14660 0.42640
H34 H 1.00510 -0.13830 0.33280
H35 H 0.99460 -0.32820 0.32560
H36 H 1.01520 -0.33610 0.41910
H37 H 1.09600 -0.27510 0.40660
H38 H 1.07560 -0.26530 0.31320
H39 H 1.08540 -0.46550 0.39750
H40 H 1.06510 -0.45550 0.30410
H41 H 1.16620 -0.40420 0.38620
H42 H 1.14600 -0.39260 0.29290
H43 H 1.13590 -0.58240 0.28190
H44 H 1.15640 -0.59380 0.37520
H45 H 1.21700 -0.51570 0.27200
H46 H 1.23720 -0.53320 0.36490
H47 H 1.20660 -0.70440 0.25420
H48 H 1.22680 -0.72190 0.34720
H49 H 1.26420 -0.67630 0.29560
N8 N 0.56019(15) 0.9427(3) 0.5608(3)
N9 N 0.64239(12) 0.9091(3) 0.51205(17)
C29 C 0.5995(3) 0.8939(5) 0.6229(3)
C30 C 0.64744(18) 0.8608(4) 0.5938(3)
C31 C 0.5797(2) 1.0450(4) 0.5368(3)
C32 C 0.63282(17) 1.0289(3) 0.5181(3)
C33 C 0.54979(18) 0.8717(4) 0.4917(3)
C34 C 0.59664(14) 0.8590(3) 0.4566(2)
C35 C 0.68977(15) 0.8929(4) 0.4804(3)
C36 C 0.70567(15) 0.7775(4) 0.4707(3)
C37 C 0.75732(15) 0.7718(4) 0.4502(3)
C38 C 0.77470(15) 0.6567(4) 0.4398(3)
C39 C 0.82866(15) 0.6465(4) 0.4271(3)
C40 C 0.84556(15) 0.5304(4) 0.4201(3)
C41 C 0.89918(15) 0.5180(4) 0.4076(3)
C42 C 0.91511(15) 0.4014(4) 0.3992(3)
C43 C 0.96838(15) 0.3870(4) 0.3858(3)
C44 C 0.98480(15) 0.2695(4) 0.3800(3)
C45 C 1.03786(15) 0.2551(4) 0.3655(3)
C46 C 1.05460(16) 0.1379(4) 0.3603(3)
C47 C 1.10755(16) 0.1259(4) 0.3444(3)
C48 C 1.12551(17) 0.0091(4) 0.3413(3)
C49 C 1.17755(16) -0.0013(4) 0.3232(3)
C50 C 1.19722(18) -0.1163(4) 0.3220(3)
C51 C 1.24829(19) -0.1255(5) 0.2995(4)
C52 C 1.2702(3) -0.2376(5) 0.3054(4)
H50 H 0.58530 0.82940 0.64350
H51 H 0.60930 0.94580 0.66700
H52 H 0.67830 0.88840 0.63030
H53 H 0.64990 0.78130 0.59130
H54 H 0.58230 1.09850 0.57970
H55 H 0.55580 1.07340 0.48940
H56 H 0.63390 1.06490 0.46770
H57 H 0.65930 1.06120 0.56050
H58 H 0.52150 0.90190 0.45110
H59 H 0.53920 0.80010 0.50710
H60 H 0.60310 0.78160 0.44910
H61 H 0.59060 0.89480 0.40450
H62 H 0.68450 0.92890 0.42840
H63 H 0.71820 0.93010 0.51640
H64 H 0.68010 0.74240 0.42840
H65 H 0.70690 0.73760 0.52040
H66 H 0.78270 0.80730 0.49260
H67 H 0.75590 0.81230 0.40070
H68 H 0.75100 0.62400 0.39400
H69 H 0.77240 0.61460 0.48720
H70 H 0.83070 0.68590 0.37840
H71 H 0.85240 0.68130 0.47190
H72 H 0.84330 0.49110 0.46870
H73 H 0.82170 0.49580 0.37530
H74 H 0.92320 0.55120 0.45290
H75 H 0.90180 0.55820 0.35950
H76 H 0.91270 0.36160 0.44760
H77 H 0.89070 0.36820 0.35440
H78 H 0.99270 0.42230 0.42970
H79 H 0.97040 0.42470 0.33640
H80 H 0.98320 0.23210 0.42970
H81 H 0.96020 0.23390 0.33660
H82 H 1.06240 0.29120 0.40870
H83 H 1.03940 0.29200 0.31560
H84 H 1.05390 0.10100 0.41060
H85 H 1.02990 0.10120 0.31760
H86 H 1.13200 0.16450 0.38630
H87 H 1.10790 0.16130 0.29350
H88 H 1.12620 -0.02570 0.39270
H89 H 1.10070 -0.03020 0.30040
H90 H 1.20200 0.04030 0.36320
H91 H 1.17650 0.03200 0.27110
H92 H 1.20020 -0.14840 0.37500
H93 H 1.17200 -0.15900 0.28410
H94 H 1.24440 -0.09960 0.24460
H95 H 1.27270 -0.07720 0.33420
H96 H 1.24700 -0.28580 0.26980
H97 H 1.27500 -0.26360 0.35980
H98 H 1.30300 -0.23630 0.29050
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
Mn1 N5 1.515 1_555 1_555
N1 C1 1.146 1_555 1_555
N2 C2 1.146 1_555 1_555
N3 C3 1.149 1_555 1_555
N4 C4 1.158 1_555 1_555
C1 Mn1 1.988 1_555 1_555
C2 Mn1 1.974 1_555 1_555
C3 Mn1 1.976 1_555 1_555
C4 Mn1 1.970 1_555 1_555
N6 C5 1.465 1_555 1_555
N7 C6 1.519 1_555 1_555
C5 C6 1.533 1_555 1_555
C6 H5 0.979 1_555 1_555
C7 N6 1.463 1_555 1_555
C8 N7 1.504 1_555 1_555
C9 N6 1.472 1_555 1_555
C10 N7 1.506 1_555 1_555
C11 N7 1.531 1_555 1_555
C12 C11 1.463 1_555 1_555
C13 C12 1.526 1_555 1_555
C14 C13 1.526 1_555 1_555
C15 C14 1.525 1_555 1_555
C16 C15 1.512 1_555 1_555
C17 C16 1.518 1_555 1_555
C18 C17 1.521 1_555 1_555
C19 C18 1.525 1_555 1_555
C20 C19 1.518 1_555 1_555
C21 C20 1.508 1_555 1_555
C22 C21 1.510 1_555 1_555
C23 C22 1.517 1_555 1_555
C24 C23 1.520 1_555 1_555
C25 C24 1.512 1_555 1_555
C26 C25 1.513 1_555 1_555
C27 C26 1.514 1_555 1_555
C28 C27 1.511 1_555 1_555
H1 C5 0.980 1_555 1_555
H2 C9 0.980 1_555 1_555
H3 C10 0.980 1_555 1_555
H4 C5 0.980 1_555 1_555
H6 C6 0.980 1_555 1_555
H7 C7 0.980 1_555 1_555
H8 C7 0.980 1_555 1_555
H9 C8 0.980 1_555 1_555
H10 C8 0.980 1_555 1_555
H11 C9 0.980 1_555 1_555
H12 C10 0.978 1_555 1_555
H13 C11 0.980 1_555 1_555
H14 C11 0.980 1_555 1_555
H15 C12 0.981 1_555 1_555
H16 C12 0.980 1_555 1_555
H17 C13 0.980 1_555 1_555
H18 C13 0.980 1_555 1_555
H19 C14 0.982 1_555 1_555
H20 C14 0.980 1_555 1_555
H21 C15 0.979 1_555 1_555
H22 C15 0.980 1_555 1_555
H23 C16 0.981 1_555 1_555
H24 C16 0.980 1_555 1_555
H25 C17 0.981 1_555 1_555
H26 C17 0.980 1_555 1_555
H27 C18 0.979 1_555 1_555
H28 C18 0.980 1_555 1_555
H29 C19 0.980 1_555 1_555
H30 C19 0.980 1_555 1_555
H31 C20 0.980 1_555 1_555
H32 C20 0.980 1_555 1_555
H33 C21 0.981 1_555 1_555
H34 C21 0.979 1_555 1_555
H35 C22 0.980 1_555 1_555
H36 C22 0.979 1_555 1_555
H37 C23 0.980 1_555 1_555
H38 C23 0.979 1_555 1_555
H39 C24 0.980 1_555 1_555
H40 C24 0.979 1_555 1_555
H41 C25 0.980 1_555 1_555
H42 C25 0.979 1_555 1_555
H43 C26 0.981 1_555 1_555
H44 C26 0.980 1_555 1_555
H45 C27 0.979 1_555 1_555
H46 C27 0.981 1_555 1_555
H47 C28 0.971 1_555 1_555
H48 C28 0.970 1_555 1_555
H49 C28 0.971 1_555 1_555
N8 C29 1.450 1_555 1_555
N9 C30 1.505 1_555 1_555
C29 C30 1.537 1_555 1_555
C30 H52 0.979 1_555 1_555
C31 N8 1.457 1_555 1_555
C32 N9 1.502 1_555 1_555
C33 N8 1.450 1_555 1_555
C34 N9 1.505 1_555 1_555
C35 N9 1.505 1_555 1_555
C36 C35 1.501 1_555 1_555
C37 C36 1.507 1_555 1_555
C38 C37 1.513 1_555 1_555
C39 C38 1.517 1_555 1_555
C40 C39 1.510 1_555 1_555
C41 C40 1.509 1_555 1_555
C42 C41 1.512 1_555 1_555
C43 C42 1.508 1_555 1_555
C44 C43 1.520 1_555 1_555
C45 C44 1.510 1_555 1_555
C46 C45 1.517 1_555 1_555
C47 C46 1.513 1_555 1_555
C48 C47 1.519 1_555 1_555
C49 C48 1.503 1_555 1_555
C50 C49 1.510 1_555 1_555
C51 C50 1.510 1_555 1_555
C52 C51 1.492 1_555 1_555
H50 C29 0.980 1_555 1_555
H51 C29 0.981 1_555 1_555
H53 C30 0.981 1_555 1_555
H54 C31 0.979 1_555 1_555
H55 C31 0.980 1_555 1_555
H56 C32 0.980 1_555 1_555
H57 C32 0.980 1_555 1_555
H58 C33 0.981 1_555 1_555
H59 C33 0.979 1_555 1_555
H60 C34 0.981 1_555 1_555
H61 C34 0.979 1_555 1_555
H62 C35 0.979 1_555 1_555
H63 C35 0.980 1_555 1_555
H64 C36 0.980 1_555 1_555
H65 C36 0.980 1_555 1_555
H66 C37 0.980 1_555 1_555
H67 C37 0.980 1_555 1_555
H68 C38 0.980 1_555 1_555
H69 C38 0.980 1_555 1_555
H70 C39 0.980 1_555 1_555
H71 C39 0.980 1_555 1_555
H72 C40 0.979 1_555 1_555
H73 C40 0.980 1_555 1_555
H74 C41 0.981 1_555 1_555
H75 C41 0.980 1_555 1_555
H76 C42 0.981 1_555 1_555
H77 C42 0.980 1_555 1_555
H78 C43 0.980 1_555 1_555
H79 C43 0.980 1_555 1_555
H80 C44 0.980 1_555 1_555
H81 C44 0.980 1_555 1_555
H82 C45 0.980 1_555 1_555
H83 C45 0.980 1_555 1_555
H84 C46 0.981 1_555 1_555
H85 C46 0.981 1_555 1_555
H86 C47 0.980 1_555 1_555
H87 C47 0.980 1_555 1_555
H88 C48 0.979 1_555 1_555
H89 C48 0.979 1_555 1_555
H90 C49 0.980 1_555 1_555
H91 C49 0.980 1_555 1_555
H92 C50 0.980 1_555 1_555
H93 C50 0.979 1_555 1_555
H94 C51 0.980 1_555 1_555
H95 C51 0.980 1_555 1_555
H96 C52 0.970 1_555 1_555
H97 C52 0.970 1_555 1_555
H98 C52 0.971 1_555 1_555
C7 C8 1.536 1_555 1_555
C9 C10 1.510 1_555 1_555
C31 C32 1.543 1_555 1_555
C33 C34 1.521 1_555 1_555
#END

data_CSD_CIF_KOQCIC
_audit_creation_date 2000-07-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KOQCIC
_database_code_depnum_ccdc_archive 'CCDC 145632'
_chemical_formula_sum 'C28 H22 Mn1 N3 O2'
_chemical_formula_moiety
;
C28 H22 Mn1 N3 O2
;
_journal_coeditor_code "IUCr QA0256"
_journal_data_validation_number IUC0000084
_journal_coden_Cambridge 591
_journal_volume 56
_journal_year 2000
_journal_page_first e187
_journal_name_full 'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun. '
loop_
_publ_author_name
"H.Iwamoto"
"M.Tsuchimoto"
"S.Ohba"
_chemical_name_systematic
;
(1,2-Diphenyl-N,N'-bis(salicylidene)-(RR,SS)-1,2-ethanediyldiaminato)-nitrido-
manganese(v)
;
_cell_volume   1146.643
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.412
_exptl_crystal_description 'prismatic'
_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 0.033
_refine_ls_wR_factor_gt 0.033
_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 10.124(4)
_cell_length_b 12.672(3)
_cell_length_c 9.632(2)
_cell_angle_alpha 110.83(2)
_cell_angle_beta 96.36(3)
_cell_angle_gamma 85.32(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.23
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
Mn1 Mn 0.58217(2) 0.12257(2) 0.41378(3)
O1 O 0.6547(1) -0.0286(1) 0.3364(1)
O2 O 0.7207(1) 0.1331(1) 0.5688(1)
N1 N 0.4083(1) 0.0768(1) 0.3059(2)
N2 N 0.4718(1) 0.2363(1) 0.5534(2)
N3 N 0.6269(2) 0.1892(1) 0.3255(2)
C1 C 0.6124(2) -0.1064(1) 0.2100(2)
C2 C 0.7010(2) -0.1973(2) 0.1415(2)
C3 C 0.6607(2) -0.2835(2) 0.0116(2)
C4 C 0.5315(2) -0.2840(2) -0.0549(2)
C5 C 0.4431(2) -0.1967(2) 0.0096(2)
C6 C 0.4813(2) -0.1066(1) 0.1408(2)
C7 C 0.3841(2) -0.0168(1) 0.1988(2)
C8 C 0.7464(2) 0.2245(1) 0.6848(2)
C9 C 0.8759(2) 0.2346(2) 0.7591(3)
C10 C 0.9068(2) 0.3278(2) 0.8830(3)
C11 C 0.8124(3) 0.4139(2) 0.9404(3)
C12 C 0.6854(2) 0.4055(2) 0.8722(2)
C13 C 0.6505(2) 0.3119(1) 0.7429(2)
C14 C 0.5152(2) 0.3075(2) 0.6803(2)
C15 C 0.3064(2) 0.1722(1) 0.3405(2)
C16 C 0.1637(2) 0.1395(1) 0.2905(2)
C17 C 0.0986(2) 0.1662(2) 0.1725(2)
C18 C -0.0325(2) 0.1372(2) 0.1232(2)
C19 C -0.0984(2) 0.0829(2) 0.1923(3)
C20 C -0.0358(2) 0.0568(2) 0.3102(3)
C21 C 0.0951(2) 0.0835(2) 0.3587(2)
C22 C 0.3263(2) 0.2389(1) 0.5079(2)
C23 C 0.2652(2) 0.3582(2) 0.5438(2)
C24 C 0.3196(3) 0.4359(2) 0.4974(3)
C25 C 0.2670(4) 0.5445(2) 0.5327(4)
C26 C 0.1600(4) 0.5777(2) 0.6123(4)
C27 C 0.1017(3) 0.5034(3) 0.6597(3)
C28 C 0.1555(2) 0.3907(2) 0.6245(2)
H1 H 0.79130 -0.19900 0.18630
H2 H 0.72300 -0.34490 -0.03310
H3 H 0.50260 -0.34440 -0.14530
H4 H 0.35270 -0.19720 -0.03570
H5 H 0.29340 -0.02740 0.15560
H6 H 0.94330 0.17410 0.72510
H7 H 0.99820 0.33390 0.93020
H8 H 0.83490 0.47810 1.02880
H9 H 0.61930 0.46530 0.91250
H10 H 0.45210 0.36230 0.73740
H11 H 0.32820 0.22200 0.29030
H12 H 0.14520 0.20700 0.12540
H13 H -0.07700 0.15500 0.04080
H14 H -0.18850 0.06340 0.15700
H15 H -0.08400 0.01890 0.35820
H16 H 0.13920 0.06490 0.44260
H17 H 0.28100 0.20070 0.55820
H18 H 0.39560 0.41240 0.43550
H19 H 0.30620 0.59980 0.50050
H20 H 0.12290 0.65570 0.63360
H21 H 0.02320 0.52640 0.71430
H22 H 0.11790 0.33910 0.66030
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
Mn1 O1 1.908 1_555 1_555
O1 C1 1.318 1_555 1_555
O2 Mn1 1.908 1_555 1_555
N1 Mn1 1.961 1_555 1_555
N2 Mn1 1.956 1_555 1_555
N3 Mn1 1.516 1_555 1_555
C1 C2 1.410 1_555 1_555
C2 C3 1.383 1_555 1_555
C3 C4 1.391 1_555 1_555
C4 C5 1.372 1_555 1_555
C5 C6 1.410 1_555 1_555
C6 C1 1.417 1_555 1_555
C7 N1 1.285 1_555 1_555
C8 O2 1.312 1_555 1_555
C9 C8 1.415 1_555 1_555
C10 C9 1.376 1_555 1_555
C11 C10 1.388 1_555 1_555
C12 C11 1.372 1_555 1_555
C13 C8 1.409 1_555 1_555
C14 N2 1.289 1_555 1_555
C15 N1 1.491 1_555 1_555
C16 C15 1.514 1_555 1_555
C17 C16 1.383 1_555 1_555
C18 C17 1.392 1_555 1_555
C19 C18 1.364 1_555 1_555
C20 C19 1.369 1_555 1_555
C21 C16 1.389 1_555 1_555
C22 N2 1.491 1_555 1_555
C23 C22 1.520 1_555 1_555
C24 C23 1.389 1_555 1_555
C25 C24 1.371 1_555 1_555
C26 C25 1.349 1_555 1_555
C27 C26 1.378 1_555 1_555
C28 C23 1.377 1_555 1_555
H1 C2 0.969 1_555 1_555
H2 C3 0.965 1_555 1_555
H3 C4 0.967 1_555 1_555
H4 C5 0.969 1_555 1_555
H5 C7 0.964 1_555 1_555
H6 C9 0.973 1_555 1_555
H7 C10 0.981 1_555 1_555
H8 C11 0.966 1_555 1_555
H9 C12 0.969 1_555 1_555
H10 C14 0.963 1_555 1_555
H11 C15 0.972 1_555 1_555
H12 C17 0.975 1_555 1_555
H13 C18 0.957 1_555 1_555
H14 C19 0.958 1_555 1_555
H15 C20 0.964 1_555 1_555
H16 C21 0.973 1_555 1_555
H17 C22 0.965 1_555 1_555
H18 C24 0.987 1_555 1_555
H19 C25 0.986 1_555 1_555
H20 C26 0.986 1_555 1_555
H21 C27 0.969 1_555 1_555
H22 C28 0.960 1_555 1_555
C6 C7 1.436 1_555 1_555
C12 C13 1.415 1_555 1_555
C13 C14 1.431 1_555 1_555
C15 C22 1.530 1_555 1_555
C20 C21 1.383 1_555 1_555
C27 C28 1.422 1_555 1_555
#END

data_CSD_CIF_MIKWIO
_audit_creation_date 2013-10-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD MIKWIO
_database_code_depnum_ccdc_archive 'CCDC 940695'
_chemical_formula_sum 'C38 H22 Cl2 Mn1 N9 O6'
_chemical_formula_moiety
;
C37 H20 Mn1 N9 O6,C1 H2 Cl2
;
_journal_coden_Cambridge 9
_journal_volume 52
_journal_year 2013
_journal_page_first 9349
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"Pinky Singh"
"G.Dutta"
"I.Goldberg"
"A.Mahammed"
"Z.Gross"
_chemical_name_systematic
;
nitrido-(6,11,17-tris(4-nitrophenyl)-16,21,22,23,24-pentaazapentacyclo[16.2.1.
1^2,5^.1^7,10^.1^12,15^]tetracosa-1,3,5,7,9,11,13,15,17,19-decaenato)-manganes
e(v) dichloromethane solvate
;
_cell_volume   6841.243
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.605
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 110
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0492
_refine_ls_wR_factor_gt 0.0492
_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 25.7597(5)
_cell_length_b 17.3201(3)
_cell_length_c 15.3600(4)
_cell_angle_alpha 90
_cell_angle_beta 93.3604(8)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Mn 1.61
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
C1 C -0.01258(13) 0.0349(2) 0.1304(2)
C2 C -0.05529(14) 0.0772(2) 0.1613(2)
H1 H -0.08650 0.05650 0.18150
C3 C -0.04249(14) 0.1530(2) 0.1562(2)
H2 H -0.06310 0.19540 0.17280
C4 C 0.00815(14) 0.1577(2) 0.1208(2)
C5 C 0.03703(13) 0.22087(19) 0.0958(2)
C6 C 0.08256(14) 0.21180(18) 0.0497(2)
C7 C 0.10633(13) 0.2727(2) 0.0037(2)
H3 H 0.09800 0.32600 0.00680
C8 C 0.14277(14) 0.24098(19) -0.0453(2)
H4 H 0.16460 0.26750 -0.08290
C9 C 0.14196(13) 0.15972(19) -0.0292(2)
C10 C 0.17049(13) 0.10460(19) -0.0734(2)
C11 C 0.16724(13) 0.02518(19) -0.0629(2)
C12 C 0.19840(13) -0.03046(19) -0.1065(2)
H5 H 0.22100 -0.02010 -0.15180
C13 C 0.18953(13) -0.09916(19) -0.0712(2)
H6 H 0.20540 -0.14650 -0.08600
C14 C 0.15179(13) -0.08904(19) -0.0067(2)
N1 N 0.14162(11) -0.15125(16) 0.0413(2)
C15 C 0.10424(14) -0.17404(19) 0.0903(2)
C16 C 0.05659(14) -0.1362(2) 0.1039(2)
C17 C 0.00934(14) -0.1713(2) 0.1293(2)
H7 H 0.00350 -0.22490 0.13730
C18 C -0.02556(14) -0.1136(2) 0.1397(2)
H8 H -0.06040 -0.11920 0.15590
C19 C 0.00002(13) -0.0435(2) 0.1218(2)
N2 N 0.02546(11) 0.08351(15) 0.1071(2)
N3 N 0.10542(10) 0.14223(15) 0.02940(19)
N4 N 0.13698(10) -0.01235(15) -0.0030(2)
N5 N 0.04949(10) -0.05776(16) 0.09608(19)
C20 C 0.01650(14) 0.3005(2) 0.1060(2)
C21 C -0.03063(14) 0.3214(2) 0.0640(3)
H9 H -0.05150 0.28300 0.03500
C22 C -0.04777(15) 0.3976(2) 0.0635(3)
H10 H -0.07970 0.41180 0.03370
C23 C -0.01710(14) 0.4518(2) 0.1075(3)
C24 C 0.02851(14) 0.4323(2) 0.1540(3)
H11 H 0.04800 0.47040 0.18610
C25 C 0.04535(15) 0.3568(2) 0.1531(3)
H12 H 0.07680 0.34270 0.18470
N6 N -0.03226(14) 0.53353(19) 0.1017(3)
O1 O -0.06881(12) 0.55050(15) 0.0500(2)
O2 O -0.00756(12) 0.58052(16) 0.1472(2)
C26 C 0.20682(13) 0.13403(18) -0.1385(2)
C27 C 0.25294(13) 0.17079(19) -0.1094(3)
H13 H 0.26000 0.17890 -0.04860
C28 C 0.28828(14) 0.19540(19) -0.1672(3)
H14 H 0.31990 0.21950 -0.14710
C29 C 0.27659(14) 0.18411(19) -0.2550(3)
C30 C 0.23070(14) 0.1511(2) -0.2865(3)
H15 H 0.22300 0.14610 -0.34750
C31 C 0.19573(14) 0.1252(2) -0.2275(3)
H16 H 0.16410 0.10150 -0.24820
N7 N 0.31516(14) 0.20678(19) -0.3176(3)
O3 O 0.35604(12) 0.23512(17) -0.2900(2)
O4 O 0.30379(13) 0.1954(2) -0.3948(2)
C32 C 0.11448(13) -0.2524(2) 0.1289(2)
C33 C 0.09632(13) -0.2754(2) 0.2090(2)
H17 H 0.07680 -0.24030 0.24150
C34 C 0.10644(13) -0.3487(2) 0.2414(3)
H18 H 0.09330 -0.36490 0.29500
C35 C 0.13616(13) -0.39782(19) 0.1938(3)
C36 C 0.15652(14) -0.3764(2) 0.1162(3)
H19 H 0.17770 -0.41100 0.08590
C37 C 0.14538(14) -0.3038(2) 0.0837(3)
H20 H 0.15880 -0.28820 0.03010
N8 N 0.14696(12) -0.47634(17) 0.2269(2)
O5 O 0.12203(10) -0.50075(15) 0.28701(19)
O6 O 0.18057(11) -0.51446(15) 0.19254(19)
Mn1 Mn 0.09199(2) 0.03878(3) 0.08053(4)
N9 N 0.12610(11) 0.04000(16) 0.1648(2)
C38 C 0.25743(17) 0.0297(2) 0.1147(3)
H21 H 0.22400 0.01340 0.08530
H22 H 0.26720 -0.00870 0.16040
Cl1 Cl 0.24993(4) 0.12071(7) 0.16293(9)
Cl2 Cl 0.30568(5) 0.03257(7) 0.03803(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
C1 C2 1.426 1_555 1_555
C2 H1 0.949 1_555 1_555
C3 C2 1.357 1_555 1_555
H2 C3 0.950 1_555 1_555
C4 C3 1.445 1_555 1_555
C5 C4 1.390 1_555 1_555
C6 C5 1.414 1_555 1_555
C7 C6 1.427 1_555 1_555
H3 C7 0.950 1_555 1_555
C8 C7 1.354 1_555 1_555
H4 C8 0.948 1_555 1_555
C9 C8 1.429 1_555 1_555
C10 C9 1.404 1_555 1_555
C11 C10 1.388 1_555 1_555
C12 C11 1.444 1_555 1_555
H5 C12 0.950 1_555 1_555
C13 C12 1.333 1_555 1_555
H6 C13 0.950 1_555 1_555
C14 C13 1.439 1_555 1_555
N1 C14 1.340 1_555 1_555
C15 N1 1.317 1_555 1_555
C16 C15 1.418 1_555 1_555
C17 C16 1.435 1_555 1_555
H7 C17 0.950 1_555 1_555
C18 C17 1.360 1_555 1_555
H8 C18 0.950 1_555 1_555
C19 C1 1.404 1_555 1_555
N2 C1 1.356 1_555 1_555
N3 C6 1.385 1_555 1_555
N4 C11 1.400 1_555 1_555
N5 C16 1.375 1_555 1_555
C20 C5 1.489 1_555 1_555
C21 C20 1.389 1_555 1_555
H9 C21 0.950 1_555 1_555
C22 C21 1.392 1_555 1_555
H10 C22 0.950 1_555 1_555
C23 C22 1.378 1_555 1_555
C24 C23 1.381 1_555 1_555
H11 C24 0.950 1_555 1_555
C25 C20 1.401 1_555 1_555
H12 C25 0.952 1_555 1_555
N6 C23 1.470 1_555 1_555
O1 N6 1.231 1_555 1_555
O2 N6 1.226 1_555 1_555
C26 C10 1.498 1_555 1_555
C27 C26 1.398 1_555 1_555
H13 C27 0.951 1_555 1_555
C28 C27 1.376 1_555 1_555
H14 C28 0.951 1_555 1_555
C29 C28 1.378 1_555 1_555
C30 C29 1.375 1_555 1_555
H15 C30 0.950 1_555 1_555
C31 C26 1.389 1_555 1_555
H16 C31 0.950 1_555 1_555
N7 C29 1.476 1_555 1_555
O3 N7 1.215 1_555 1_555
O4 N7 1.221 1_555 1_555
C32 C15 1.498 1_555 1_555
C33 C32 1.400 1_555 1_555
H17 C33 0.949 1_555 1_555
C34 C33 1.383 1_555 1_555
H18 C34 0.951 1_555 1_555
C35 C34 1.382 1_555 1_555
C36 C35 1.381 1_555 1_555
H19 C36 0.950 1_555 1_555
C37 C32 1.405 1_555 1_555
H20 C37 0.951 1_555 1_555
N8 C35 1.473 1_555 1_555
O5 N8 1.230 1_555 1_555
O6 N8 1.232 1_555 1_555
Mn1 N2 1.946 1_555 1_555
N9 Mn1 1.521 1_555 1_555
C38 H21 0.990 1_555 1_555
H22 C38 0.989 1_555 1_555
Cl1 C38 1.757 1_555 1_555
Cl2 C38 1.762 1_555 1_555
C4 N2 1.380 1_555 1_555
C9 N3 1.374 1_555 1_555
C14 N4 1.384 1_555 1_555
C18 C19 1.416 1_555 1_555
C19 N5 1.378 1_555 1_555
N3 Mn1 1.995 1_555 1_555
N4 Mn1 1.987 1_555 1_555
N5 Mn1 2.020 1_555 1_555
C24 C25 1.378 1_555 1_555
C30 C31 1.389 1_555 1_555
C36 C37 1.377 1_555 1_555
#END

data_CSD_CIF_NAHQET
_audit_creation_date 2005-07-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NAHQET
_database_code_depnum_ccdc_archive 'CCDC 248574'
_chemical_formula_sum 'C28 H48 Mn1 N7 O2'
_chemical_formula_moiety
;
C28 H48 Mn1 N7 O2
;
_journal_coden_Cambridge 440
_journal_volume 29
_journal_year 2005
_journal_page_first 283
_journal_name_full 'New J.Chem. '
loop_
_publ_author_name
"F.R.Perez"
"J.Belmar"
"Y.Moreno"
"R.Baggio"
"O.Pena"
_chemical_name_systematic
;
Nitrido-(N,N'-bis(1-(1-(n-hexyl)-3-methyl-5-oxo-2-pyrazolin-4-yl)-1-propyliden
e)ethylenediamine)-manganese(v)
;
_chemical_melting_point 378.15
_cell_volume   1555.420
_exptl_crystal_colour 'violet'
_exptl_crystal_density_diffrn 1.216
_exptl_crystal_description 'blocks'
_diffrn_ambient_temperature 297
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0672
_refine_ls_wR_factor_gt 0.0672
_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 9.2780(11)
_cell_length_b 13.5310(16)
_cell_length_c 13.9489(17)
_cell_angle_alpha 113.953(3)
_cell_angle_beta 90.227(2)
_cell_angle_gamma 102.320(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.21
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
Mn1 Mn 0.73036(6) 0.54238(5) 0.57608(5)
N1 N 0.8924(4) 0.5684(3) 0.6114(3)
O1 O 0.6802(3) 0.6829(2) 0.6191(2)
N2 N 0.7370(4) 0.8536(3) 0.6143(3)
N3 N 0.7908(4) 0.9006(3) 0.5474(3)
H1 H 0.80900 0.97010 0.56050
N4 N 0.7380(3) 0.5273(3) 0.4302(2)
C1 C 0.7289(4) 0.7443(3) 0.5705(3)
C2 C 0.7750(4) 0.7171(3) 0.4691(3)
C3 C 0.8092(5) 0.8204(3) 0.4603(3)
C4 C 0.8663(6) 0.8517(4) 0.3730(4)
H2 H 0.90320 0.93090 0.40040
H3 H 0.78730 0.82830 0.31820
H4 H 0.94500 0.81580 0.34470
C5 C 0.7638(4) 0.6061(3) 0.3966(3)
C6 C 0.7903(5) 0.5837(4) 0.2842(3)
H5 H 0.76170 0.63970 0.26650
H6 H 0.72940 0.51160 0.23760
C7 C 0.9526(5) 0.5856(4) 0.2680(4)
H7 H 0.96740 0.57180 0.19600
H8 H 0.98030 0.52920 0.28400
H9 H 1.01280 0.65720 0.31380
C8 C 0.7146(5) 0.4112(3) 0.3545(3)
H10 H 0.78400 0.40560 0.30170
H11 H 0.61500 0.38590 0.31890
C9 C 0.7246(6) 0.9217(4) 0.7235(4)
H12 H 0.66850 0.97480 0.72440
H13 H 0.66480 0.87350 0.75160
C10 C 0.8539(8) 0.9826(8) 0.7957(6)
H14 H 0.82800 0.99470 0.86630
H15 H 0.88520 1.05500 0.79410
C11 C 0.9766(8) 0.9310(7) 0.7762(5)
H16 H 1.01100 0.92500 0.70890
H17 H 0.94620 0.85660 0.77350
C12 C 1.0950(8) 0.9979(9) 0.8603(6)
H18 H 1.10040 1.07610 0.87930
H19 H 1.07280 0.98340 0.92190
C13 C 1.2316(9) 0.9752(10) 0.8308(6)
H20 H 1.25870 0.99720 0.77390
H21 H 1.22320 0.89570 0.80460
C14 C 1.3482(9) 1.0335(10) 0.9184(7)
H22 H 1.43090 0.99940 0.90240
H23 H 1.31070 1.02960 0.98110
H24 H 1.37960 1.11000 0.92940
O2 O 0.6257(3) 0.5438(2) 0.6933(2)
N5 N 0.5694(4) 0.4711(3) 0.8143(3)
N6 N 0.5474(5) 0.3703(4) 0.8196(4)
H25 H 0.52550 0.35740 0.87390
N7 N 0.6825(4) 0.3786(3) 0.5102(3)
C15 C 0.6035(4) 0.4600(3) 0.7178(3)
C16 C 0.6037(4) 0.3484(3) 0.6575(3)
C17 C 0.5657(5) 0.2971(4) 0.7274(4)
C18 C 0.5453(7) 0.1776(4) 0.7112(5)
H26 H 0.51990 0.17090 0.77530
H27 H 0.63580 0.15440 0.69200
H28 H 0.46710 0.13140 0.65590
C19 C 0.6363(4) 0.3081(3) 0.5521(3)
C20 C 0.6155(5) 0.1837(3) 0.4883(4)
H29 H 0.54080 0.14350 0.51620
H30 H 0.58200 0.16380 0.41550
C21 C 0.7613(6) 0.1520(4) 0.4939(5)
H31 H 0.74760 0.07300 0.45560
H32 H 0.79500 0.17340 0.56620
H33 H 0.83370 0.18960 0.46350
C22 C 0.7349(6) 0.3393(4) 0.4064(4)
H34 H 0.68030 0.26360 0.36390
H35 H 0.83910 0.33950 0.41290
C23 C 0.5773(5) 0.5733(4) 0.9090(4)
H36 H 0.49180 0.56180 0.94630
H37 H 0.57000 0.63190 0.88740
C24 C 0.7142(6) 0.6124(5) 0.9840(4)
H38 H 0.70470 0.67530 1.04780
H39 H 0.72720 0.55330 1.00320
C25 C 0.8405(6) 0.6446(5) 0.9349(4)
H40 H 0.83050 0.70690 0.91980
H41 H 0.84650 0.58320 0.86890
C26 C 0.9757(6) 0.6763(7) 1.0060(5)
H42 H 0.96800 0.73490 1.07360
H43 H 0.99010 0.61280 1.01750
C27 C 1.0979(7) 0.7146(8) 0.9570(6)
H44 H 1.09320 0.66020 0.88480
H45 H 1.08830 0.78370 0.95490
C28 C 1.2379(7) 0.7322(8) 1.0098(8)
H46 H 1.31470 0.74480 0.96730
H47 H 1.24240 0.66780 1.02180
H48 H 1.25140 0.79600 1.07620
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
Mn1 N1 1.501 1_555 1_555
O1 Mn1 1.909 1_555 1_555
N2 N3 1.369 1_555 1_555
N3 H1 0.859 1_555 1_555
N4 Mn1 1.964 1_555 1_555
C1 O1 1.286 1_555 1_555
C2 C1 1.403 1_555 1_555
C3 N3 1.301 1_555 1_555
C4 C3 1.507 1_555 1_555
H2 C4 0.960 1_555 1_555
H3 C4 0.960 1_555 1_555
H4 C4 0.961 1_555 1_555
C5 N4 1.308 1_555 1_555
C6 C5 1.503 1_555 1_555
H5 C6 0.971 1_555 1_555
H6 C6 0.970 1_555 1_555
C7 C6 1.520 1_555 1_555
H7 C7 0.960 1_555 1_555
H8 C7 0.959 1_555 1_555
H9 C7 0.960 1_555 1_555
C8 N4 1.461 1_555 1_555
H10 C8 0.971 1_555 1_555
H11 C8 0.970 1_555 1_555
C9 N2 1.446 1_555 1_555
H12 C9 0.969 1_555 1_555
H13 C9 0.970 1_555 1_555
C10 C9 1.424 1_555 1_555
H14 C10 0.971 1_555 1_555
H15 C10 0.970 1_555 1_555
C11 C10 1.430 1_555 1_555
H16 C11 0.970 1_555 1_555
H17 C11 0.971 1_555 1_555
C12 C11 1.451 1_555 1_555
H18 C12 0.971 1_555 1_555
H19 C12 0.970 1_555 1_555
C13 C12 1.392 1_555 1_555
H20 C13 0.971 1_555 1_555
H21 C13 0.970 1_555 1_555
C14 C13 1.459 1_555 1_555
H22 C14 0.959 1_555 1_555
H23 C14 0.960 1_555 1_555
H24 C14 0.960 1_555 1_555
O2 Mn1 1.900 1_555 1_555
N5 N6 1.368 1_555 1_555
N6 H25 0.860 1_555 1_555
N7 Mn1 1.969 1_555 1_555
C15 O2 1.289 1_555 1_555
C16 C15 1.399 1_555 1_555
C17 N6 1.305 1_555 1_555
C18 C17 1.508 1_555 1_555
H26 C18 0.960 1_555 1_555
H27 C18 0.960 1_555 1_555
H28 C18 0.961 1_555 1_555
C19 N7 1.310 1_555 1_555
C20 C19 1.519 1_555 1_555
H29 C20 0.970 1_555 1_555
H30 C20 0.970 1_555 1_555
C21 C20 1.515 1_555 1_555
H31 C21 0.960 1_555 1_555
H32 C21 0.959 1_555 1_555
H33 C21 0.960 1_555 1_555
C22 C8 1.468 1_555 1_555
H34 C22 0.970 1_555 1_555
H35 C22 0.970 1_555 1_555
C23 N5 1.461 1_555 1_555
H36 C23 0.970 1_555 1_555
H37 C23 0.970 1_555 1_555
C24 C23 1.497 1_555 1_555
H38 C24 0.970 1_555 1_555
H39 C24 0.970 1_555 1_555
C25 C24 1.436 1_555 1_555
H40 C25 0.970 1_555 1_555
H41 C25 0.970 1_555 1_555
C26 C25 1.468 1_555 1_555
H42 C26 0.970 1_555 1_555
H43 C26 0.971 1_555 1_555
C27 C26 1.437 1_555 1_555
H44 C27 0.971 1_555 1_555
H45 C27 0.970 1_555 1_555
C28 C27 1.416 1_555 1_555
H46 C28 0.960 1_555 1_555
H47 C28 0.961 1_555 1_555
H48 C28 0.960 1_555 1_555
N2 C1 1.336 1_555 1_555
C2 C3 1.421 1_555 1_555
C2 C5 1.410 1_555 1_555
N5 C15 1.339 1_555 1_555
N7 C22 1.451 1_555 1_555
C16 C17 1.416 1_555 1_555
C16 C19 1.405 1_555 1_555
#END

data_CSD_CIF_NIDHAJ
_audit_creation_date 1998-05-14
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NIDHAJ
_database_code_depnum_ccdc_archive 'CCDC 121148'
_chemical_formula_sum 'C16 H14 Cr1 N3 O2'
_chemical_formula_moiety
;
C16 H14 Cr1 N3 O2
;
_journal_coden_Cambridge 155
_journal_volume 266
_journal_year 1997
_journal_page_first 29
_journal_name_full 'Inorg.Chim.Acta '
loop_
_publ_author_name
"N.Azuma"
"Y.Imori"
"H.Yoshida"
"K.Tajima"
"Y.Li"
"J.Yamauchi"
_chemical_name_systematic
;
Nitrido-(N,N'-bis(salicylidene)ethylenediamine)-chromium(v)
;
_cell_volume   1490.849
_exptl_crystal_colour 'red-brown'
_exptl_crystal_density_diffrn 1.48
_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 0.054
_refine_ls_wR_factor_gt 0.054
_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 9.575(1)
_cell_length_b 12.322(2)
_cell_length_c 12.999(2)
_cell_angle_alpha 90
_cell_angle_beta 103.57(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.26
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
Cr1 Cr 0.4907(1) 0.1774(1) 0.0359(1)
O1 O 0.6962(3) 0.1817(3) 0.0651(2)
O2 O 0.5120(3) 0.0904(2) 0.1602(2)
N1 N 0.4323(4) 0.2883(3) 0.0618(3)
N2 N 0.4838(3) 0.1954(3) -0.1183(2)
N3 N 0.3068(3) 0.0971(3) -0.0256(2)
C1 C 0.7322(4) 0.2449(3) -0.1013(3)
C2 C 0.7802(4) 0.2230(3) 0.0080(3)
C3 C 0.9255(4) 0.2421(4) 0.0553(3)
C4 C 1.0176(5) 0.2829(4) -0.0018(4)
C5 C 0.9694(5) 0.3062(4) -0.1085(4)
C6 C 0.8289(5) 0.2864(4) -0.1575(4)
C7 C 0.5876(5) 0.2241(3) -0.1596(3)
C8 C 0.3365(4) 0.1863(4) -0.1856(3)
C9 C 0.2603(4) 0.0950(4) -0.1424(3)
C10 C 0.2278(4) 0.0523(4) 0.0293(3)
C11 C 0.2660(4) 0.0394(3) 0.1428(3)
C12 C 0.4080(4) 0.0551(3) 0.2025(3)
C13 C 0.4394(5) 0.0278(4) 0.3103(3)
C14 C 0.3335(6) -0.0096(4) 0.3575(4)
C15 C 0.1934(5) -0.0218(4) 0.2996(4)
C16 C 0.1615(5) 0.0012(4) 0.1936(4)
H1 H 0.96104 0.22643 0.12832
H2 H 1.11539 0.29531 0.03230
H3 H 1.03321 0.33566 -0.14721
H4 H 0.79615 0.30094 -0.23102
H5 H 0.56728 0.23214 -0.23428
H6 H 0.28638 0.25253 -0.18392
H7 H 0.34053 0.17049 -0.25635
H8 H 0.28499 0.02732 -0.16824
H9 H 0.15931 0.10524 -0.16376
H10 H 0.13685 0.02546 -0.00754
H11 H 0.53504 0.03518 0.35148
H12 H 0.35715 -0.02711 0.43068
H13 H 0.12053 -0.04580 0.33286
H14 H 0.06597 -0.00899 0.15336
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
Cr1 O1 1.915 1_555 1_555
O1 C2 1.318 1_555 1_555
O2 Cr1 1.910 1_555 1_555
N1 Cr1 1.543 1_555 1_555
N2 Cr1 2.002 1_555 1_555
N3 Cr1 2.014 1_555 1_555
C1 C2 1.413 1_555 1_555
C2 C3 1.403 1_555 1_555
C3 C4 1.374 1_555 1_555
C4 C5 1.385 1_555 1_555
C5 C6 1.369 1_555 1_555
C6 C1 1.404 1_555 1_555
C7 N2 1.285 1_555 1_555
C8 N2 1.479 1_555 1_555
C9 N3 1.479 1_555 1_555
C10 N3 1.280 1_555 1_555
C11 C10 1.443 1_555 1_555
C12 O2 1.319 1_555 1_555
C13 C12 1.403 1_555 1_555
C14 C13 1.382 1_555 1_555
C15 C14 1.384 1_555 1_555
C16 C11 1.403 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 0.950 1_555 1_555
H5 C7 0.949 1_555 1_555
H6 C8 0.950 1_555 1_555
H7 C8 0.950 1_555 1_555
H8 C9 0.949 1_555 1_555
H9 C9 0.950 1_555 1_555
H10 C10 0.949 1_555 1_555
H11 C13 0.950 1_555 1_555
H12 C14 0.950 1_555 1_555
H13 C15 0.950 1_555 1_555
H14 C16 0.949 1_555 1_555
C1 C7 1.437 1_555 1_555
C8 C9 1.518 1_555 1_555
C11 C12 1.412 1_555 1_555
C15 C16 1.369 1_555 1_555
#END

data_CSD_CIF_NODVIO
_audit_creation_date 2019-02-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD NODVIO
_database_code_depnum_ccdc_archive 'CCDC 1853056'
_chemical_formula_sum 'C96 H132 K2 Mn1 N13 O20'
_chemical_formula_moiety
;
C48 H48 Mn1 N9 O8 2-,2(C18 H36 K1 N2 O6 1+),2(C6 H6)
;
_journal_coden_Cambridge 4
_journal_volume 141
_journal_year 2019
_journal_page_first 2604
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Camden Hunt"
"M.Peterson"
"C.Anderson"
"Tieyan Chang"
"Guang Wu"
"S.Scheiner"
"G.Menard"
_chemical_name_systematic
;
bis((4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)-potassium) 
nitrido-(1,4,8,11,15,18,22,25-octaethoxyphthalocyaninato)-manganese benzene 
solvate
;
_cell_volume   4822.999
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.323
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 100
_refine_special_details
;
Mn1 and Mn2 disordered over two sites with occupancies 0.5693:0.4307; N10 and 
N11 disordered over two sites with occupancies 0.5:0.5.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0758
_refine_ls_wR_factor_gt 0.0758
_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 14.626(3)
_cell_length_b 17.578(4)
_cell_length_c 19.915(4)
_cell_angle_alpha 87.379(7)
_cell_angle_beta 70.556(5)
_cell_angle_gamma 89.075(6)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
K 2.03
Mn 1.61
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 0.51873(8) 0.80303(6) 0.49782(6)
O1 O 0.6417(3) 0.9145(2) 0.53003(18)
O2 O 0.6253(2) 0.79306(19) 0.35078(18)
O3 O 0.4323(2) 0.8497(2) 0.39437(18)
O4 O 0.3907(3) 0.6752(2) 0.53958(19)
O5 O 0.4346(3) 0.9139(2) 0.5919(2)
O6 O 0.5913(3) 0.6646(2) 0.5193(2)
N1 N 0.3034(3) 0.8296(2) 0.5423(2)
N2 N 0.7332(3) 0.7801(3) 0.4515(2)
C1 C 0.3367(4) 0.9375(3) 0.6091(3)
H1 H 0.33060 0.97680 0.57370
H2 H 0.31440 0.95970 0.65670
C2 C 0.2762(4) 0.8699(3) 0.6091(3)
H3 H 0.27920 0.83330 0.64760
H4 H 0.20800 0.88680 0.62070
C3 C 0.5858(4) 0.8332(3) 0.3036(3)
H5 H 0.61730 0.81570 0.25460
H6 H 0.59900 0.88830 0.30340
C4 C 0.4786(4) 0.8204(3) 0.3256(3)
H7 H 0.45270 0.84640 0.29050
H8 H 0.46510 0.76530 0.32680
C5 C 0.4330(5) 0.6137(3) 0.5681(3)
H9 H 0.39370 0.56710 0.57290
H10 H 0.43310 0.62580 0.61610
C6 C 0.5344(5) 0.5994(3) 0.5209(3)
H11 H 0.56130 0.55420 0.53950
H12 H 0.53530 0.58940 0.47220
C7 C 0.3292(4) 0.8476(3) 0.4114(3)
H13 H 0.30780 0.79500 0.40900
H14 H 0.30960 0.88070 0.37700
C8 C 0.2541(4) 0.7559(3) 0.5547(3)
H15 H 0.25340 0.73800 0.50840
H16 H 0.18590 0.76300 0.58530
C9 C 0.7676(4) 0.7572(4) 0.3775(3)
H17 H 0.74990 0.70320 0.37640
H18 H 0.83920 0.76070 0.35890
C10 C 0.7463(4) 0.7194(3) 0.5009(3)
H19 H 0.72520 0.73880 0.54960
H20 H 0.81630 0.70730 0.48750
C11 C 0.6918(4) 0.6473(3) 0.5021(3)
H21 H 0.71640 0.62430 0.45490
H22 H 0.70150 0.61010 0.53800
C12 C 0.5900(4) 0.9399(4) 0.6000(3)
H23 H 0.62840 0.97920 0.61270
H24 H 0.58030 0.89650 0.63520
C13 C 0.2990(4) 0.6956(3) 0.5888(3)
H25 H 0.30750 0.71470 0.63240
H26 H 0.25620 0.65030 0.60260
C14 C 0.7360(4) 0.8892(4) 0.5264(3)
H27 H 0.73160 0.85370 0.56740
H28 H 0.77630 0.93320 0.52850
C15 C 0.7267(4) 0.8048(4) 0.3290(3)
H29 H 0.74050 0.85930 0.33150
H30 H 0.75730 0.78990 0.27910
C16 C 0.4945(4) 0.9719(3) 0.6024(3)
H31 H 0.46240 0.99440 0.64920
H32 H 0.50390 1.01280 0.56490
C17 C 0.7818(4) 0.8496(4) 0.4579(3)
H33 H 0.78330 0.88540 0.41770
H34 H 0.84980 0.83710 0.45340
C18 C 0.2828(4) 0.8757(3) 0.4867(3)
H35 H 0.30530 0.92830 0.48780
H36 H 0.21160 0.87780 0.49760
K2 K 0.51512(8) 0.69616(6) 0.99348(6)
O7 O 0.4165(2) 0.64767(19) 1.13844(18)
O8 O 0.3921(3) 0.82382(19) 1.00645(18)
O9 O 0.5950(3) 0.83271(19) 0.93497(19)
O10 O 0.6069(3) 0.7040(2) 1.09761(19)
O11 O 0.6420(3) 0.5839(2) 0.9080(2)
O12 O 0.4403(3) 0.5879(2) 0.9328(2)
N3 N 0.3011(3) 0.6716(2) 1.0438(2)
N4 N 0.7276(3) 0.7178(3) 0.9487(3)
C19 C 0.5376(4) 0.8980(3) 0.9593(3)
H37 H 0.56680 0.94300 0.92840
H38 H 0.53490 0.90760 1.00850
C20 C 0.4378(4) 0.8854(3) 0.9578(3)
H39 H 0.39900 0.93240 0.97110
H40 H 0.44100 0.87360 0.90890
C21 C 0.2520(4) 0.7462(3) 1.0558(3)
H41 H 0.24920 0.76290 1.10330
H42 H 0.18460 0.74000 1.05650
C22 C 0.3002(4) 0.8071(3) 1.0009(3)
H43 H 0.30860 0.78960 0.95260
H44 H 0.25940 0.85350 1.00860
C23 C 0.2740(4) 0.6236(3) 1.1091(3)
H45 H 0.29730 0.57120 1.09690
H46 H 0.20240 0.62180 1.12960
C24 C 0.6959(4) 0.8482(3) 0.9077(3)
H47 H 0.71610 0.87400 0.94370
H48 H 0.71070 0.88240 0.86450
C25 C 0.7502(4) 0.7747(3) 0.8896(3)
H49 H 0.73550 0.75310 0.84930
H50 H 0.82060 0.78560 0.87340
C26 C 0.3136(4) 0.6499(3) 1.1650(3)
H51 H 0.29140 0.70250 1.17760
H52 H 0.28930 0.61650 1.20860
C27 C 0.4562(4) 0.6757(3) 1.1889(3)
H53 H 0.42620 0.64890 1.23580
H54 H 0.44190 0.73070 1.19470
C28 C 0.5635(4) 0.6633(3) 1.1639(3)
H55 H 0.59080 0.68110 1.19970
H56 H 0.57770 0.60820 1.15810
C29 C 0.2789(4) 0.6343(3) 0.9868(3)
H57 H 0.28560 0.67210 0.94710
H58 H 0.21040 0.61740 1.00510
C30 C 0.3422(5) 0.5664(3) 0.9580(4)
H59 H 0.33180 0.52610 0.99610
H60 H 0.32420 0.54570 0.91870
C31 C 0.7531(4) 0.7454(4) 1.0091(3)
H61 H 0.73110 0.79890 1.01680
H62 H 0.82450 0.74490 0.99640
C32 C 0.7765(4) 0.6466(4) 0.9259(4)
H63 H 0.76720 0.61210 0.96830
H64 H 0.84690 0.65650 0.90400
C33 C 0.6030(5) 0.5622(4) 0.8571(3)
H65 H 0.64500 0.52330 0.82720
H66 H 0.59950 0.60680 0.82590
C34 C 0.7428(5) 0.6078(4) 0.8746(4)
H67 H 0.74830 0.64270 0.83300
H68 H 0.78400 0.56280 0.85740
C35 C 0.7101(4) 0.6998(4) 1.0769(3)
H69 H 0.73140 0.64610 1.07020
H70 H 0.73200 0.72000 1.11460
C36 C 0.5041(6) 0.5304(4) 0.8932(4)
H71 H 0.47820 0.51120 0.85720
H72 H 0.50750 0.48710 0.92590
Mn1 Mn 0.49728(10) 0.74686(8) 0.77126(9)
O13 O 0.6814(2) 1.02816(18) 0.80701(17)
O14 O 0.2857(2) 1.04897(19) 0.83996(18)
O15 O 0.7075(2) 0.48018(19) 0.60400(18)
O16 O 0.8859(2) 0.9073(2) 0.69993(18)
O17 O 0.1350(2) 0.91154(19) 0.77987(18)
O18 O 0.8994(3) 0.6079(2) 0.6147(2)
O19 O 0.1065(3) 0.5956(2) 0.8027(2)
N5 N 0.4972(3) 0.8578(2) 0.7667(2)
O20 O 0.3086(3) 0.4458(2) 0.7474(2)
N6 N 0.6691(3) 0.8800(2) 0.7476(2)
N7 N 0.3617(3) 0.7492(2) 0.7748(2)
N8 N 0.5031(3) 0.6418(2) 0.7307(2)
N9 N 0.6389(3) 0.7519(2) 0.7195(2)
N10 N 0.3280(3) 0.6145(2) 0.7703(2)
N11 N 0.3252(3) 0.8840(2) 0.7871(2)
N12 N 0.6792(3) 0.6250(2) 0.6746(2)
C37 C 0.5729(3) 0.9012(3) 0.7702(2)
C38 C 0.3029(3) 0.8137(3) 0.7824(2)
C39 C 0.3830(4) 1.0411(3) 0.8338(3)
C40 C 0.7008(3) 0.6929(3) 0.6880(3)
C41 C 0.3030(4) 0.6855(3) 0.7799(3)
C42 C 0.6963(3) 0.8133(3) 0.7223(3)
C43 C 0.5847(4) 0.6007(3) 0.6943(3)
C44 C 0.4156(4) 0.9033(3) 0.7861(3)
C45 C 0.6099(4) 0.4679(3) 0.6398(3)
C46 C 0.4389(3) 0.9756(3) 0.8045(3)
C47 C 0.5396(4) 0.9738(3) 0.7953(2)
C48 C 0.4276(4) 1.0992(3) 0.8525(3)
H73 H 0.39060 1.14270 0.87200
C49 C 0.4245(4) 0.5940(3) 0.7441(3)
C50 C 0.8021(3) 0.7176(3) 0.6701(3)
C51 C 0.8840(4) 0.8336(3) 0.6779(3)
C52 C 0.7985(4) 0.7930(3) 0.6909(3)
C53 C 0.5583(4) 0.5277(3) 0.6824(3)
C54 C 0.2026(4) 0.7114(3) 0.7919(3)
C55 C 0.4564(4) 0.5213(3) 0.7158(3)
C56 C 0.5284(4) 1.0974(3) 0.8441(3)
H74 H 0.55710 1.13880 0.85870
C57 C 0.2051(3) 0.7902(3) 0.7886(3)
C58 C 0.1237(4) 0.8340(3) 0.7880(3)
C59 C 0.5833(4) 1.0363(3) 0.8151(3)
C60 C 0.8907(4) 0.6814(3) 0.6373(3)
C61 C 0.4590(4) 0.3985(3) 0.6689(3)
H75 H 0.42650 0.35360 0.66450
C62 C 0.4074(4) 0.4550(3) 0.7097(3)
C63 C 0.0400(4) 0.7953(3) 0.7928(3)
H76 H -0.01610 0.82310 0.79250
C64 C 0.7214(4) 1.0841(3) 0.8380(3)
H77 H 0.68010 1.09050 0.88810
H78 H 0.72530 1.13370 0.81150
C65 C 0.2199(4) 1.0011(3) 0.8961(3)
H79 H 0.24760 0.94920 0.89500
H80 H 0.15740 0.99720 0.88730
C66 C 0.5609(4) 0.4053(3) 0.6326(3)
H81 H 0.59480 0.36590 0.60310
C67 C 0.1167(4) 0.6730(3) 0.7989(3)
C68 C 0.0369(4) 0.7168(3) 0.7982(3)
H82 H -0.02160 0.69190 0.80150
C69 C 0.8215(4) 1.0580(3) 0.8349(3)
H83 H 0.81670 1.00940 0.86210
H84 H 0.85110 1.09620 0.85550
H85 H 0.86160 1.05130 0.78520
C70 C 0.7579(5) 0.4294(4) 0.5472(4)
H86 H 0.71740 0.42040 0.51720
H87 H 0.77070 0.37980 0.56790
C71 C 0.2022(4) 1.0318(3) 0.9680(3)
H88 H 0.26330 1.03250 0.97810
H89 H 0.15530 0.99930 1.00410
H90 H 0.17640 1.08370 0.96890
C72 C 0.0548(4) 0.9570(3) 0.7765(3)
H91 H 0.00550 0.96020 0.82450
H92 H 0.02420 0.93480 0.74440
C73 C 0.8547(4) 0.9643(3) 0.6591(3)
H93 H 0.82910 1.00840 0.68900
H94 H 0.80130 0.94370 0.64520
C74 C 0.0952(4) 1.0348(3) 0.7481(3)
H95 H 0.13070 1.05390 0.77790
H96 H 0.04200 1.06970 0.74900
H97 H 0.13940 1.03140 0.69900
C75 C 0.9722(4) 0.7987(3) 0.6441(3)
H98 H 1.03090 0.82640 0.63370
C76 C 0.8716(4) 0.5498(3) 0.6717(3)
H99 H 0.86310 0.50090 0.65190
H100 H 0.80850 0.56380 0.70680
C77 C 0.8493(5) 0.4654(4) 0.5041(4)
H101 H 0.83580 0.51130 0.47910
H102 H 0.88770 0.42980 0.46910
H103 H 0.88570 0.47930 0.53510
C78 C 0.9744(4) 0.7236(3) 0.6254(3)
H104 H 1.03540 0.70000 0.60370
C79 C 0.1268(4) 0.5572(4) 0.8616(3)
H105 H 0.13760 0.59500 0.89360
H106 H 0.18620 0.52590 0.84380
C80 C 0.9450(5) 0.5396(4) 0.7089(4)
H107 H 1.00890 0.53020 0.67380
H108 H 0.92650 0.49620 0.74330
H109 H 0.94750 0.58580 0.73400
C81 C 0.9351(5) 0.9908(4) 0.5931(4)
H110 H 0.98820 1.01130 0.60650
H111 H 0.91070 1.03050 0.56740
H112 H 0.95890 0.94770 0.56230
N13 N 0.4906(5) 0.7282(4) 0.8479(4)
C82 C 0.0428(6) 0.5077(5) 0.9015(5)
H113 H -0.01510 0.53920 0.92060
H114 H 0.05670 0.48000 0.94080
H115 H 0.03160 0.47120 0.86930
C83 C 0.1646(5) 0.4276(4) 0.7192(4)
H116 H 0.17310 0.37420 0.73260
H117 H 0.13580 0.42980 0.68120
H118 H 0.12190 0.45320 0.76080
C84 C 0.2530(5) 0.4630(4) 0.6954(4)
H119 H 0.24360 0.51870 0.69100
H120 H 0.29100 0.44520 0.64780
C85 C 0.0419(4) 0.8352(4) -0.0024(3)
H121 H 0.06930 0.87390 -0.03810
C86 C 0.0429(4) 0.7612(4) -0.0205(3)
H122 H 0.07180 0.74790 -0.06870
C87 C 0.0017(4) 0.7060(3) 0.0317(4)
H123 H 0.00190 0.65460 0.01890
C88 C 0.0010(4) 0.8537(4) 0.0680(4)
H124 H 0.00050 0.90520 0.08080
C89 C -0.0396(5) 0.7237(4) 0.1016(4)
H125 H -0.06820 0.68510 0.13710
C90 C -0.0388(5) 0.7981(4) 0.1195(4)
H126 H -0.06600 0.81110 0.16800
C91 C 0.9783(4) 0.3453(4) 0.6285(4)
H127 H 1.00330 0.39570 0.61910
C92 C 0.9514(4) 0.3145(4) 0.6970(4)
H128 H 0.95830 0.34320 0.73430
C93 C 0.9701(5) 0.3053(4) 0.5735(4)
H129 H 0.98980 0.32710 0.52630
C94 C 0.9142(5) 0.2417(4) 0.7111(4)
H130 H 0.89550 0.21970 0.75820
C95 C 0.9319(5) 0.2317(5) 0.5883(5)
H131 H 0.92490 0.20270 0.55110
C96 C 0.9046(6) 0.2015(5) 0.6569(5)
H132 H 0.87840 0.15150 0.66680
Mn2? Mn 0.50358(13) 0.75225(11) 0.72475(12)
N14? N 0.5116(6) 0.7703(5) 0.6476(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
K1 O1 2.912 1_555 1_555
O1 C12 1.434 1_555 1_555
O2 K1 2.835 1_555 1_555
O3 K1 2.839 1_555 1_555
O4 K1 2.859 1_555 1_555
O5 K1 2.747 1_555 1_555
O6 K1 2.712 1_555 1_555
N1 K1 3.009 1_555 1_555
N2 K1 2.987 1_555 1_555
C1 O5 1.417 1_555 1_555
H1 C1 0.989 1_555 1_555
H2 C1 0.991 1_555 1_555
C2 N1 1.468 1_555 1_555
H3 C2 0.990 1_555 1_555
H4 C2 0.990 1_555 1_555
C3 O2 1.415 1_555 1_555
H5 C3 0.991 1_555 1_555
H6 C3 0.990 1_555 1_555
C4 O3 1.427 1_555 1_555
H7 C4 0.991 1_555 1_555
H8 C4 0.989 1_555 1_555
C5 O4 1.425 1_555 1_555
H9 C5 0.991 1_555 1_555
H10 C5 0.989 1_555 1_555
C6 O6 1.420 1_555 1_555
H11 C6 0.992 1_555 1_555
H12 C6 0.989 1_555 1_555
C7 O3 1.432 1_555 1_555
H13 C7 0.989 1_555 1_555
H14 C7 0.989 1_555 1_555
C8 N1 1.463 1_555 1_555
H15 C8 0.991 1_555 1_555
H16 C8 0.990 1_555 1_555
C9 N2 1.463 1_555 1_555
H17 C9 0.991 1_555 1_555
H18 C9 0.990 1_555 1_555
C10 N2 1.472 1_555 1_555
H19 C10 0.990 1_555 1_555
H20 C10 0.990 1_555 1_555
C11 O6 1.425 1_555 1_555
H21 C11 0.991 1_555 1_555
H22 C11 0.990 1_555 1_555
C12 H23 0.990 1_555 1_555
H24 C12 0.991 1_555 1_555
C13 O4 1.425 1_555 1_555
H25 C13 0.991 1_555 1_555
H26 C13 0.991 1_555 1_555
C14 O1 1.422 1_555 1_555
H27 C14 0.990 1_555 1_555
H28 C14 0.991 1_555 1_555
C15 O2 1.416 1_555 1_555
H29 C15 0.989 1_555 1_555
H30 C15 0.990 1_555 1_555
C16 O5 1.422 1_555 1_555
H31 C16 0.991 1_555 1_555
H32 C16 0.990 1_555 1_555
C17 N2 1.455 1_555 1_555
H33 C17 0.990 1_555 1_555
H34 C17 0.990 1_555 1_555
C18 N1 1.451 1_555 1_555
H35 C18 0.990 1_555 1_555
H36 C18 0.991 1_555 1_555
K2 O7 2.861 1_555 1_555
O7 C26 1.420 1_555 1_555
O8 K2 2.820 1_555 1_555
O9 K2 2.723 1_555 1_555
O10 K2 2.830 1_555 1_555
O11 K2 2.885 1_555 1_555
O12 K2 2.727 1_555 1_555
N3 K2 2.984 1_555 1_555
N4 K2 2.960 1_555 1_555
C19 O9 1.416 1_555 1_555
H37 C19 0.989 1_555 1_555
H38 C19 0.990 1_555 1_555
C20 O8 1.433 1_555 1_555
H39 C20 0.990 1_555 1_555
H40 C20 0.991 1_555 1_555
C21 N3 1.475 1_555 1_555
H41 C21 0.991 1_555 1_555
H42 C21 0.989 1_555 1_555
C22 O8 1.421 1_555 1_555
H43 C22 0.991 1_555 1_555
H44 C22 0.990 1_555 1_555
C23 N3 1.459 1_555 1_555
H45 C23 0.989 1_555 1_555
H46 C23 0.990 1_555 1_555
C24 O9 1.419 1_555 1_555
H47 C24 0.991 1_555 1_555
H48 C24 0.991 1_555 1_555
C25 N4 1.462 1_555 1_555
H49 C25 0.990 1_555 1_555
H50 C25 0.990 1_555 1_555
C26 C23 1.508 1_555 1_555
H51 C26 0.990 1_555 1_555
H52 C26 0.990 1_555 1_555
C27 O7 1.426 1_555 1_555
H53 C27 0.990 1_555 1_555
H54 C27 0.990 1_555 1_555
C28 O10 1.424 1_555 1_555
H55 C28 0.990 1_555 1_555
H56 C28 0.991 1_555 1_555
C29 N3 1.464 1_555 1_555
H57 C29 0.989 1_555 1_555
H58 C29 0.991 1_555 1_555
C30 O12 1.405 1_555 1_555
H59 C30 0.989 1_555 1_555
H60 C30 0.990 1_555 1_555
C31 N4 1.476 1_555 1_555
H61 C31 0.991 1_555 1_555
H62 C31 0.989 1_555 1_555
C32 N4 1.446 1_555 1_555
H63 C32 0.989 1_555 1_555
H64 C32 0.990 1_555 1_555
C33 O11 1.388 1_555 1_555
H65 C33 0.990 1_555 1_555
H66 C33 0.989 1_555 1_555
C34 O11 1.461 1_555 1_555
H67 C34 0.990 1_555 1_555
H68 C34 0.989 1_555 1_555
C35 O10 1.428 1_555 1_555
H69 C35 0.990 1_555 1_555
H70 C35 0.990 1_555 1_555
C36 O12 1.438 1_555 1_555
H71 C36 0.989 1_555 1_555
H72 C36 0.990 1_555 1_555
Mn1 N5 1.948 1_555 1_555
O13 C59 1.395 1_555 1_555
O14 C39 1.392 1_555 1_555
O15 C45 1.382 1_555 1_555
O16 C51 1.390 1_555 1_555
O17 C58 1.371 1_555 1_555
O18 C60 1.378 1_555 1_555
O19 C67 1.367 1_555 1_555
N5 C37 1.377 1_555 1_555
O20 C62 1.397 1_555 1_555
N6 C37 1.378 1_555 1_555
N7 Mn1 1.960 1_555 1_555
N8 Mn1 2.039 1_555 1_555
N9 Mn1 1.984 1_555 1_555
N10 C41 1.299 1_555 1_555
N11 C38 1.298 1_555 1_555
N12 C40 1.301 1_555 1_555
C37 C47 1.411 1_555 1_555
C38 N7 1.395 1_555 1_555
C39 C46 1.431 1_555 1_555
C40 N9 1.393 1_555 1_555
C41 N7 1.401 1_555 1_555
C42 N6 1.301 1_555 1_555
C43 N8 1.384 1_555 1_555
C44 N5 1.380 1_555 1_555
C45 C53 1.423 1_555 1_555
C46 C44 1.416 1_555 1_555
C47 C46 1.422 1_555 1_555
C48 C39 1.351 1_555 1_555
H73 C48 0.950 1_555 1_555
C49 N8 1.380 1_555 1_555
C50 C40 1.472 1_555 1_555
C51 C52 1.392 1_555 1_555
C52 C42 1.461 1_555 1_555
C53 C43 1.399 1_555 1_555
C54 C41 1.475 1_555 1_555
C55 C49 1.428 1_555 1_555
C56 C48 1.427 1_555 1_555
H74 C56 0.949 1_555 1_555
C57 C38 1.459 1_555 1_555
C58 C57 1.410 1_555 1_555
C59 C47 1.415 1_555 1_555
C60 C50 1.400 1_555 1_555
C61 H75 0.950 1_555 1_555
C62 C55 1.409 1_555 1_555
C63 C58 1.383 1_555 1_555
H76 C63 0.950 1_555 1_555
C64 O13 1.416 1_555 1_555
H77 C64 0.990 1_555 1_555
H78 C64 0.991 1_555 1_555
C65 O14 1.452 1_555 1_555
H79 C65 0.990 1_555 1_555
H80 C65 0.990 1_555 1_555
C66 C45 1.361 1_555 1_555
H81 C66 0.950 1_555 1_555
C67 C54 1.398 1_555 1_555
C68 C63 1.379 1_555 1_555
H82 C68 0.949 1_555 1_555
C69 C64 1.509 1_555 1_555
H83 C69 0.981 1_555 1_555
H84 C69 0.980 1_555 1_555
H85 C69 0.980 1_555 1_555
C70 O15 1.461 1_555 1_555
H86 C70 0.990 1_555 1_555
H87 C70 0.989 1_555 1_555
C71 C65 1.493 1_555 1_555
H88 C71 0.980 1_555 1_555
H89 C71 0.980 1_555 1_555
H90 C71 0.980 1_555 1_555
C72 O17 1.427 1_555 1_555
H91 C72 0.991 1_555 1_555
H92 C72 0.990 1_555 1_555
C73 O16 1.425 1_555 1_555
H93 C73 0.990 1_555 1_555
H94 C73 0.990 1_555 1_555
C74 C72 1.507 1_555 1_555
H95 C74 0.982 1_555 1_555
H96 C74 0.979 1_555 1_555
H97 C74 0.980 1_555 1_555
C75 C51 1.388 1_555 1_555
H98 C75 0.950 1_555 1_555
C76 O18 1.448 1_555 1_555
H99 C76 0.988 1_555 1_555
H100 C76 0.990 1_555 1_555
C77 C70 1.462 1_555 1_555
H101 C77 0.981 1_555 1_555
H102 C77 0.980 1_555 1_555
H103 C77 0.980 1_555 1_555
C78 C60 1.388 1_555 1_555
H104 C78 0.950 1_555 1_555
C79 O19 1.440 1_555 1_555
H105 C79 0.991 1_555 1_555
H106 C79 0.990 1_555 1_555
C80 C76 1.498 1_555 1_555
H107 C80 0.980 1_555 1_555
H108 C80 0.980 1_555 1_555
H109 C80 0.980 1_555 1_555
C81 C73 1.503 1_555 1_555
H110 C81 0.980 1_555 1_555
H111 C81 0.978 1_555 1_555
H112 C81 0.981 1_555 1_555
N13 Mn1 1.517 1_555 1_555
C82 C79 1.490 1_555 1_555
H113 C82 0.979 1_555 1_555
H114 C82 0.979 1_555 1_555
H115 C82 0.980 1_555 1_555
C83 H116 0.981 1_555 1_555
H117 C83 0.980 1_555 1_555
H118 C83 0.980 1_555 1_555
C84 O20 1.533 1_555 1_555
H119 C84 0.990 1_555 1_555
H120 C84 0.988 1_555 1_555
C85 H121 0.951 1_555 1_555
C86 C85 1.364 1_555 1_555
H122 C86 0.950 1_555 1_555
C87 C86 1.377 1_555 1_555
H123 C87 0.950 1_555 1_555
C88 C85 1.381 1_555 1_555
H124 C88 0.951 1_555 1_555
C89 C87 1.369 1_555 1_555
H125 C89 0.951 1_555 1_555
C90 C88 1.369 1_555 1_555
H126 C90 0.951 1_555 1_555
C91 H127 0.950 1_555 1_555
C92 C91 1.375 1_555 1_555
H128 C92 0.950 1_555 1_555
C93 C91 1.367 1_555 1_555
H129 C93 0.951 1_555 1_555
C94 C92 1.379 1_555 1_555
H130 C94 0.951 1_555 1_555
C95 C93 1.397 1_555 1_555
H131 C95 0.952 1_555 1_555
C96 C94 1.363 1_555 1_555
H132 C96 0.950 1_555 1_555
C1 C2 1.493 1_555 1_555
C3 C4 1.499 1_555 1_555
C5 C6 1.493 1_555 1_555
C7 C18 1.527 1_555 1_555
C8 C13 1.491 1_555 1_555
C9 C15 1.512 1_555 1_555
C10 C11 1.503 1_555 1_555
C12 C16 1.484 1_555 1_555
C14 C17 1.503 1_555 1_555
C19 C20 1.490 1_555 1_555
C21 C22 1.497 1_555 1_555
C24 C25 1.500 1_555 1_555
C27 C28 1.496 1_555 1_555
C29 C30 1.511 1_555 1_555
C31 C35 1.488 1_555 1_555
C32 C34 1.470 1_555 1_555
C33 C36 1.490 1_555 1_555
N9 C42 1.392 1_555 1_555
N10 C49 1.380 1_555 1_555
N11 C44 1.364 1_555 1_555
N12 C43 1.375 1_555 1_555
C50 C52 1.402 1_555 1_555
C53 C55 1.419 1_555 1_555
C54 C57 1.384 1_555 1_555
C56 C59 1.361 1_555 1_555
C61 C62 1.363 1_555 1_555
C61 C66 1.428 1_555 1_555
C67 C68 1.391 1_555 1_555
C75 C78 1.385 1_555 1_555
C83 C84 1.369 1_555 1_555
C89 C90 1.372 1_555 1_555
C95 C96 1.373 1_555 1_555
#END

data_CSD_CIF_OMAKES
_audit_creation_date 2004-03-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OMAKES
_database_code_depnum_ccdc_archive 'CCDC 225386'
_chemical_formula_sum 'C30 H22 Cr1 N1 O4'
_chemical_formula_moiety
;
C30 H22 Cr1 N1 O4
;
_journal_coden_Cambridge 9
_journal_volume 42
_journal_year 2003
_journal_page_first 7608
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"T.Birk"
"J.Bendix"
_chemical_name_systematic
;
bis(Dibenzoylmethanoato)-nitrido-chromium(v)
;
_cell_volume   4809.783
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.415
_exptl_crystal_description 'block'
_exptl_crystal_preparation 'toluene/n-heptane'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0334
_refine_ls_wR_factor_gt 0.0334
_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 14.6940(6)
_cell_length_b 16.4570(18)
_cell_length_c 19.890(3)
_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
Cr 1.25
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
Cr1 Cr 0.545431(16) 0.360653(13) 0.376321(11)
O1 O 0.48117(7) 0.41845(6) 0.30546(5)
O2 O 0.56655(7) 0.46611(6) 0.41558(5)
C1 C 0.36752(10) 0.13014(9) 0.37316(7)
H1 H 0.39170 0.14810 0.40950
O3 O 0.47039(7) 0.26689(6) 0.35783(5)
O4 O 0.55135(8) 0.31483(6) 0.46511(5)
N1 N 0.63875(9) 0.33791(8) 0.34536(7)
C2 C 0.61879(10) 0.42460(9) 0.52234(7)
H2 H 0.64260 0.44290 0.56430
C3 C 0.60416(9) 0.48220(8) 0.47210(7)
C4 C 0.63280(9) 0.56832(8) 0.48129(7)
C5 C 0.42175(9) 0.39266(8) 0.26333(7)
C6 C 0.39699(9) 0.45024(8) 0.20853(7)
C7 C 0.3668(1) 0.17439(8) 0.31350(7)
C8 C 0.38211(10) 0.31559(9) 0.26675(7)
H3 H 0.33250 0.30460 0.23770
C9 C 0.34423(10) 0.42681(9) 0.15378(8)
H4 H 0.32660 0.37400 0.14870
C10 C 0.62378(11) 0.62089(9) 0.42661(7)
H5 H 0.59520 0.59670 0.38750
C11 C 0.56393(10) 0.20781(9) 0.56575(8)
H6 H 0.55500 0.19500 0.51870
C12 C 0.58697(9) 0.34461(8) 0.51790(7)
C13 C 0.59895(11) 0.17571(10) 0.68049(8)
H7 H 0.60180 0.13600 0.71160
C14 C 0.33140(11) 0.13963(9) 0.25548(8)
H8 H 0.32820 0.17070 0.21470
C15 C 0.6708(1) 0.59779(9) 0.54080(8)
H9 H 0.67440 0.56390 0.57840
C16 C 0.5915(1) 0.28829(9) 0.57606(7)
C17 C 0.56795(11) 0.15229(9) 0.61771(8)
H10 H 0.54850 0.09880 0.60430
C18 C 0.69417(11) 0.72830(9) 0.49009(9)
H11 H 0.71210 0.78220 0.49590
C19 C 0.70172(11) 0.67716(10) 0.54485(8)
H12 H 0.73410 0.69360 0.58210
C20 C 0.29648(11) 0.01772(9) 0.31634(9)
H13 H 0.27180 -0.03510 0.32380
C21 C 0.33113(11) 0.05225(9) 0.37479(8)
H14 H 0.32920 0.02310 0.41660
C22 C 0.29723(11) 0.06101(10) 0.25686(9)
H15 H 0.27900 0.03330 0.21920
C23 C 0.62161(11) 0.31166(10) 0.63969(8)
H16 H 0.64930 0.36290 0.64450
C24 C 0.43068(10) 0.52967(9) 0.21098(8)
H17 H 0.47230 0.54310 0.24200
C25 C 0.35846(11) 0.55948(11) 0.10527(9)
H18 H 0.34330 0.59650 0.07460
C26 C 0.40901(10) 0.25670(8) 0.31311(7)
C27 C 0.32564(11) 0.48092(10) 0.10231(8)
H19 H 0.29910 0.46220 0.06260
C28 C 0.65397(12) 0.70062(9) 0.43150(8)
H20 H 0.64450 0.73720 0.39800
C29 C 0.62527(12) 0.25529(10) 0.69157(8)
H21 H 0.65300 0.26630 0.73150
C30 C 0.41063(11) 0.5842(1) 0.15934(9)
H22 H 0.43350 0.63420 0.16650
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
Cr1 O1 1.945 1_555 1_555
O1 C5 1.282 1_555 1_555
O2 Cr1 1.928 1_555 1_555
C1 H1 0.858 1_555 1_555
O3 Cr1 1.932 1_555 1_555
O4 Cr1 1.922 1_555 1_555
N1 Cr1 1.549 1_555 1_555
C2 H2 0.954 1_555 1_555
C3 O2 1.280 1_555 1_555
C4 C3 1.490 1_555 1_555
C5 C6 1.489 1_555 1_555
C6 C9 1.391 1_555 1_555
C7 C1 1.392 1_555 1_555
C8 C5 1.397 1_555 1_555
H3 C8 0.948 1_555 1_555
C9 H4 0.912 1_555 1_555
C10 C4 1.396 1_555 1_555
H5 C10 0.970 1_555 1_555
C11 H6 0.968 1_555 1_555
C12 O4 1.271 1_555 1_555
C13 H7 0.901 1_555 1_555
C14 C7 1.389 1_555 1_555
H8 C14 0.960 1_555 1_555
C15 C4 1.396 1_555 1_555
H9 C15 0.934 1_555 1_555
C16 C11 1.400 1_555 1_555
C17 C11 1.381 1_555 1_555
H10 C17 0.963 1_555 1_555
C18 H11 0.933 1_555 1_555
C19 C15 1.385 1_555 1_555
H12 C19 0.921 1_555 1_555
C20 H13 0.953 1_555 1_555
C21 C1 1.389 1_555 1_555
H14 C21 0.960 1_555 1_555
C22 C14 1.388 1_555 1_555
H15 C22 0.917 1_555 1_555
C23 C16 1.395 1_555 1_555
H16 C23 0.941 1_555 1_555
C24 C6 1.399 1_555 1_555
H17 C24 0.896 1_555 1_555
C25 H18 0.890 1_555 1_555
C26 O3 1.278 1_555 1_555
C27 C9 1.384 1_555 1_555
H19 C27 0.933 1_555 1_555
C28 C10 1.388 1_555 1_555
H20 C28 0.909 1_555 1_555
C29 C13 1.383 1_555 1_555
H21 C29 0.911 1_555 1_555
C30 C24 1.395 1_555 1_555
H22 C30 0.900 1_555 1_555
C2 C3 1.394 1_555 1_555
C2 C12 1.400 1_555 1_555
C7 C26 1.490 1_555 1_555
C8 C26 1.395 1_555 1_555
C12 C16 1.484 1_555 1_555
C13 C17 1.384 1_555 1_555
C18 C28 1.384 1_555 1_555
C18 C19 1.381 1_555 1_555
C20 C21 1.391 1_555 1_555
C20 C22 1.381 1_555 1_555
C23 C29 1.389 1_555 1_555
C25 C27 1.381 1_555 1_555
C25 C30 1.382 1_555 1_555
#END

data_CSD_CIF_OMAKIW
_audit_creation_date 2004-03-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD OMAKIW
_database_code_depnum_ccdc_archive 'CCDC 225387'
_chemical_formula_sum 'C10 H16 Cr1 N3 S4'
_chemical_formula_moiety
;
C10 H16 Cr1 N3 S4
;
_journal_coden_Cambridge 9
_journal_volume 42
_journal_year 2003
_journal_page_first 7608
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"T.Birk"
"J.Bendix"
_chemical_name_systematic
;
bis-(Pyrrolidinedithiocarbamato)-nitrido-chromium(v)
;
_cell_volume   1441.717
_exptl_crystal_colour 'orange-brown'
_exptl_crystal_density_diffrn 1.652
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane'
_diffrn_ambient_temperature 122
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0308
_refine_ls_wR_factor_gt 0.0308
_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 14.8592(14)
_cell_length_b 8.5575(5)
_cell_length_c 11.8267(12)
_cell_angle_alpha 90
_cell_angle_beta 106.528(7)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.26
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
Cr1 Cr 0.248511(15) 0.24151(2) 0.373616(19)
S1 S 0.13406(2) 0.33465(4) 0.20396(3)
S2 S 0.21288(2) 0.49859(4) 0.42569(3)
S3 S 0.33081(2) 0.09224(4) 0.26503(3)
S4 S 0.40901(2) 0.26118(4) 0.48386(3)
N1 N 0.51527(8) 0.12699(14) 0.36289(10)
C1 C 0.43023(9) 0.15547(16) 0.37024(12)
N2 N 0.11059(8) 0.63953(13) 0.22833(10)
C2 C 0.14674(9) 0.50860(15) 0.28011(11)
N3 N 0.19912(9) 0.12235(16) 0.43459(12)
C3 C 0.02614(10) 0.81772(16) 0.08342(13)
C4 C 0.12383(10) 0.79487(16) 0.28460(12)
C5 C 0.05528(10) 0.64644(16) 0.10295(12)
C6 C 0.09883(11) 0.90642(17) 0.17969(13)
C7 C 0.60211(10) 0.18972(19) 0.44516(13)
C8 C 0.53463(10) 0.03607(19) 0.26634(13)
C9 C 0.67428(11) 0.1701(2) 0.37730(16)
C10 C 0.64163(13) 0.0295(2) 0.29989(18)
H1 H -0.03780 0.83350 0.09130
H2 H 0.02730 0.85300 0.00410
H3 H 0.18960 0.80990 0.33290
H4 H 0.08150 0.80960 0.33500
H5 H -0.00040 0.57760 0.08760
H6 H 0.09380 0.61480 0.05100
H7 H 0.15490 0.93150 0.15380
H8 H 0.07200 1.00480 0.20010
H9 H 0.62010 0.12950 0.51970
H10 H 0.59460 0.30110 0.46330
H11 H 0.50880 0.08900 0.18950
H12 H 0.50750 -0.07020 0.26190
H13 H 0.67620 0.26400 0.32910
H14 H 0.73760 0.15220 0.43190
H15 H 0.66520 -0.06810 0.34320
H16 H 0.66400 0.03460 0.22870
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
Cr1 S1 2.369 1_555 1_555
S1 C2 1.722 1_555 1_555
S2 Cr1 2.384 1_555 1_555
S3 Cr1 2.381 1_555 1_555
S4 Cr1 2.376 1_555 1_555
N1 C1 1.314 1_555 1_555
C1 S3 1.726 1_555 1_555
N2 C2 1.316 1_555 1_555
C2 S2 1.725 1_555 1_555
N3 Cr1 1.549 1_555 1_555
C3 C5 1.527 1_555 1_555
C4 N2 1.475 1_555 1_555
C5 N2 1.478 1_555 1_555
C6 C3 1.530 1_555 1_555
C7 N1 1.478 1_555 1_555
C8 N1 1.476 1_555 1_555
C9 C7 1.521 1_555 1_555
C10 C8 1.526 1_555 1_555
H1 C3 0.990 1_555 1_555
H2 C3 0.990 1_555 1_555
H3 C4 0.990 1_555 1_555
H4 C4 0.990 1_555 1_555
H5 C5 0.989 1_555 1_555
H6 C5 0.989 1_555 1_555
H7 C6 0.990 1_555 1_555
H8 C6 0.990 1_555 1_555
H9 C7 0.990 1_555 1_555
H10 C7 0.990 1_555 1_555
H11 C8 0.990 1_555 1_555
H12 C8 0.990 1_555 1_555
H13 C9 0.990 1_555 1_555
H14 C9 0.990 1_555 1_555
H15 C10 0.990 1_555 1_555
H16 C10 0.990 1_555 1_555
S4 C1 1.722 1_555 1_555
C4 C6 1.525 1_555 1_555
C9 C10 1.506 1_555 1_555
#END

data_CSD_CIF_PAMMAR
_audit_creation_date 1993-05-12
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PAMMAR
_chemical_formula_sum 'C31 H30 As1 N2 O2 S4 Tc1'
_chemical_formula_moiety
;
C7 H10 N2 O2 S4 Tc1 1-,C24 H20 As1 1+
;
_journal_coden_Cambridge 186
_journal_year 1992
_journal_page_first 2845
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"J.Baldas"
"J.F.Boas"
"S.F.Colmanet"
"G.A.Williams"
_chemical_name_systematic
;
Tetraphenylarsonium 
(N,N-diethyldithiocarbamato-S,S')-(1,2-dithio-oxalato-S,S')-nitrido-technetium
(v)
;
_chemical_melting_point 464.15
_cell_volume   3299.604
_exptl_crystal_colour 'red-brown'
_exptl_crystal_density_diffrn 1.54
_exptl_special_details
;
Melting point range 464.15-465.15K

;
_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 0.094
_refine_ls_wR_factor_gt 0.094
_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 20.67(1)
_cell_length_b 15.740(6)
_cell_length_c 10.162(5)
_cell_angle_alpha 90
_cell_angle_beta 93.61(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
As 1.21
N 0.68
O 0.68
S 1.02
Tc 1.25
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Tc1 Tc 0.1630(1) 0.2044(1) 0.0506(1)
As1 As -0.0403(1) 0.3872(1) 0.7098(2)
S1 S 0.2007(3) 0.1496(3) 0.2617(5)
S2 S 0.1511(3) 0.1884(4) -0.1820(5)
S3 S 0.1075(3) 0.0707(3) 0.0802(5)
S4 S 0.2649(3) 0.2690(3) 0.0207(6)
N1 N 0.116(1) 0.276(1) 0.085(2)
N2 N 0.141(1) 0.000(1) 0.316(2)
O1 O 0.310(1) 0.325(2) -0.192(2)
O2 O 0.216(1) 0.263(2) -0.361(2)
C1 C 0.264(2) 0.287(2) -0.150(3)
C2 C 0.213(1) 0.245(2) -0.244(3)
C3 C 0.148(1) 0.064(1) 0.232(2)
C4 C 0.180(1) -0.002(2) 0.444(3)
C5 C 0.146(2) 0.032(2) 0.550(3)
C6 C 0.097(1) -0.069(1) 0.286(3)
C7 C 0.027(1) -0.053(2) 0.314(3)
C8 C -0.073(1) 0.310(1) 0.838(2)
C9 C -0.136(1) 0.308(1) 0.859(2)
C10 C -0.160(1) 0.251(1) 0.949(2)
C11 C -0.115(1) 0.197(1) 1.022(2)
C12 C -0.051(1) 0.198(1) 0.998(2)
C13 C -0.026(1) 0.255(1) 0.905(2)
C14 C 0.032(1) 0.457(1) 0.780(2)
C15 C 0.087(1) 0.417(1) 0.836(2)
C16 C 0.139(1) 0.466(2) 0.876(2)
C17 C 0.138(1) 0.554(1) 0.864(2)
C18 C 0.081(1) 0.592(1) 0.811(2)
C19 C 0.027(1) 0.545(1) 0.767(2)
C20 C -0.009(1) 0.323(1) 0.569(2)
C21 C 0.053(1) 0.329(1) 0.527(2)
C22 C 0.073(1) 0.280(1) 0.427(2)
C23 C 0.027(1) 0.222(1) 0.359(2)
C24 C -0.034(1) 0.215(1) 0.403(2)
C25 C -0.052(1) 0.264(1) 0.508(2)
C26 C -0.112(1) 0.460(1) 0.652(2)
C27 C -0.142(1) 0.451(1) 0.526(2)
C28 C -0.195(1) 0.501(2) 0.492(2)
C29 C -0.220(1) 0.557(1) 0.578(3)
C30 C -0.189(1) 0.565(1) 0.702(3)
C31 C -0.139(1) 0.515(1) 0.739(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
Tc1 S1 2.396 1_555 1_555
As1 C8 1.934 1_555 1_555
S1 C3 1.747 1_555 1_555
S2 Tc1 2.374 1_555 1_555
S3 Tc1 2.425 1_555 1_555
S4 Tc1 2.376 1_555 1_555
N1 Tc1 1.542 1_555 1_555
N2 C3 1.334 1_555 1_555
O1 C1 1.223 1_555 1_555
O2 C2 1.228 1_555 1_555
C1 S4 1.757 1_555 1_555
C2 S2 1.711 1_555 1_555
C3 S3 1.711 1_555 1_555
C4 N2 1.487 1_555 1_555
C5 C4 1.427 1_555 1_555
C6 N2 1.437 1_555 1_555
C7 C6 1.513 1_555 1_555
C8 C9 1.333 1_555 1_555
C9 C10 1.394 1_555 1_555
C10 C11 1.432 1_555 1_555
C11 C12 1.360 1_555 1_555
C12 C13 1.424 1_555 1_555
C13 C8 1.440 1_555 1_555
C14 As1 1.953 1_555 1_555
C15 C14 1.390 1_555 1_555
C16 C15 1.364 1_555 1_555
C17 C16 1.391 1_555 1_555
C18 C17 1.399 1_555 1_555
C19 C14 1.395 1_555 1_555
C20 As1 1.898 1_555 1_555
C21 C20 1.379 1_555 1_555
C22 C21 1.361 1_555 1_555
C23 C22 1.460 1_555 1_555
C24 C23 1.369 1_555 1_555
C25 C20 1.403 1_555 1_555
C26 As1 1.935 1_555 1_555
C27 C26 1.394 1_555 1_555
C28 C27 1.375 1_555 1_555
C29 C28 1.366 1_555 1_555
C30 C29 1.383 1_555 1_555
C31 C26 1.380 1_555 1_555
C1 C2 1.528 1_555 1_555
C18 C19 1.389 1_555 1_555
C24 C25 1.386 1_555 1_555
C30 C31 1.334 1_555 1_555
#END

data_CSD_CIF_PEMMEB
_audit_creation_date 2013-03-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PEMMEB
_database_code_depnum_ccdc_archive 'CCDC 882124'
_chemical_formula_sum 'C57 H63 F12 Mn1 N8 P2'
_chemical_formula_moiety
;
C39 H45 Mn1 N8 2+,2(F6 P1 1-),3(C6 H6)
;
_journal_coden_Cambridge 4
_journal_volume 134
_journal_year 2012
_journal_page_first 15538
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"H.Kropp"
"A.E.King"
"M.M.Khusniyarov"
"F.W.Heinemann"
"K.M.Lancaster"
"S.DeBeer"
"E.Bill"
"K.Meyer"
_chemical_name_systematic
;
tris(2-((3-(2,6-dimethylphenyl)imidazol-2-yliden-1-yl)ethyl)amine)-nitrido-man
ganese(v) bis(hexafluorophosphate) benzene solvate
;
_cell_volume   5826.850
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.374
_exptl_special_details
;
Absolute configuration

;
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 100
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0391
_refine_ls_wR_factor_gt 0.0391
_symmetry_cell_setting cubic
_symmetry_space_group_name_H-M 'P 21 3'
_symmetry_Int_Tables_number 198
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 z,x,y
3 y,z,x
4 1/2-y,-z,1/2+x
5 1/2+z,1/2-x,-y
6 -y,1/2+z,1/2-x
7 1/2-z,-x,1/2+y
8 -z,1/2+x,1/2-y
9 1/2+y,1/2-z,-x
10 1/2+x,1/2-y,-z
11 -x,1/2+y,1/2-z
12 1/2-x,-y,1/2+z
_cell_length_a 17.9947(18)
_cell_length_b 17.9947(18)
_cell_length_c 17.9947(18)
_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
F 0.64
Mn 1.30
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
Mn1 Mn 0.247180(17) 0.752820(17) 0.252820(17)
N1 N 0.16863(10) 0.83137(10) 0.33137(10)
N2 N 0.24499(11) 0.91108(10) 0.19534(9)
N3 N 0.35341(10) 0.86652(10) 0.1778(1)
N4 N 0.29679(11) 0.70321(11) 0.20321(11)
C1 C 0.17132(13) 0.91138(12) 0.30940(12)
H1 H 0.21700 0.93400 0.33010
H2 H 0.12820 0.93740 0.33150
C2 C 0.17054(13) 0.92296(13) 0.22630(12)
H3 H 0.13510 0.88780 0.20310
H4 H 0.15380 0.97410 0.21500
C3 C 0.28698(12) 0.85057(13) 0.20931(12)
C4 C 0.28391(14) 0.96351(13) 0.15565(13)
H5 H 0.26590 1.01030 0.13900
C5 C 0.35208(14) 0.93585(13) 0.14507(14)
H6 H 0.39200 0.95950 0.11980
C6 C 0.42073(12) 0.82244(13) 0.18116(13)
C7 C 0.46685(12) 0.83116(13) 0.24252(14)
C8 C 0.53464(14) 0.79413(14) 0.24237(17)
H7 H 0.56720 0.79900 0.28360
C9 C 0.55481(14) 0.75070(17) 0.18313(16)
H8 H 0.60150 0.72600 0.18340
C10 C 0.50775(15) 0.74257(16) 0.12317(15)
H9 H 0.52220 0.71140 0.08310
C11 C 0.43930(14) 0.77912(14) 0.12003(14)
C12 C 0.44513(15) 0.87864(16) 0.30767(14)
H10 H 0.48940 0.89050 0.33710
H11 H 0.40940 0.85170 0.33870
H12 H 0.42240 0.92480 0.28970
C13 C 0.38822(15) 0.77064(15) 0.05479(14)
H13 H 0.33990 0.75230 0.07190
H14 H 0.40970 0.73520 0.01940
H15 H 0.38170 0.81890 0.03040
P1 P 0.09084(4) 0.09084(4) 0.09084(4)
F1 F 0.08622(8) 0.09656(8) 0.00289(7)
F2 F 0.09677(8) 0.08636(8) 0.18001(7)
P2 P 0.01276(3) 0.98724(3) 0.48724(3)
F3 F 0.03360(7) 1.00406(8) 0.40243(7)
F4 F -0.00711(8) 0.97070(8) 0.57208(7)
C14 C 0.33806(18) 0.04702(17) 0.3843(2)
H16 H 0.38570 0.02770 0.39630
C15 C 0.32466(19) 0.07686(18) 0.3152(2)
H17 H 0.36300 0.07780 0.27890
C16 C 0.2554(2) 0.10531(15) 0.29879(16)
H18 H 0.24600 0.12620 0.25130
C17 C 0.20063(16) 0.10328(15) 0.35107(19)
H19 H 0.15290 0.12270 0.33980
C18 C 0.21404(18) 0.07358(16) 0.41925(17)
H20 H 0.17560 0.07250 0.45550
C19 C 0.2818(2) 0.04558(16) 0.43572(17)
H21 H 0.29060 0.02470 0.48340
N2E N 0.08892(11) 0.69534(10) 0.25501(9)
N2F N 0.30466(11) 0.75501(10) 0.41108(9)
N3F N 0.3222(1) 0.64659(10) 0.36652(10)
N3E N 0.13348(10) 0.6778(1) 0.14659(10)
C1E C 0.08862(13) 0.80940(12) 0.32868(12)
C1F C 0.19060(13) 0.82868(12) 0.41138(12)
H1F H 0.16990 0.78300 0.43400
H1E H 0.06600 0.83010 0.28300
H2F H 0.16850 0.87180 0.43740
H2E H 0.06260 0.83150 0.37180
C2E C 0.07704(13) 0.72630(13) 0.32946(12)
C2F C 0.27370(13) 0.82946(13) 0.42296(12)
H3F H 0.29690 0.86490 0.38780
H3E H 0.11220 0.70310 0.36490
H4F H 0.28500 0.84620 0.47410
H4E H 0.02590 0.71500 0.34620
C3E C 0.14943(12) 0.70931(13) 0.21302(12)
C3F C 0.29069(12) 0.71302(13) 0.35057(12)
C4F C 0.34435(14) 0.71609(13) 0.46351(13)
C4E C 0.03649(14) 0.65565(13) 0.21609(13)
H5F H 0.36100 0.73410 0.51030
H5E H -0.01030 0.63900 0.23410
C5F C 0.35493(14) 0.64792(13) 0.43585(14)
C5E C 0.06415(14) 0.64507(13) 0.14792(14)
H6F H 0.38020 0.60800 0.45950
H6E H 0.04050 0.61980 0.10800
C6F C 0.31884(12) 0.57927(13) 0.32244(13)
C6E C 0.17756(12) 0.68116(13) 0.07927(13)
C7F C 0.25748(12) 0.53315(13) 0.33116(14)
C7E C 0.16884(12) 0.74252(13) 0.03315(14)
C8F C 0.25763(14) 0.46536(14) 0.29413(17)
C8E C 0.20587(14) 0.74237(14) -0.03464(17)
H7F H 0.21640 0.43280 0.29900
H7E H 0.20100 0.78360 -0.06720
C9F C 0.31687(14) 0.44519(17) 0.25070(16)
C9E C 0.24930(14) 0.68313(17) -0.05481(16)
H8F H 0.31660 0.39850 0.22600
H8E H 0.27400 0.68340 -0.10150
C10F C 0.37683(15) 0.49225(16) 0.24257(15)
C10E C 0.25743(15) 0.62317(16) -0.00775(15)
H9F H 0.41690 0.47780 0.21140
H9E H 0.28860 0.58310 -0.02220
C11F C 0.37997(14) 0.56070(14) 0.27912(14)
C11E C 0.22088(14) 0.62003(14) 0.06070(14)
C12F C 0.19233(15) 0.55487(16) 0.37864(14)
C12E C 0.12136(15) 0.80767(16) 0.05487(14)
H10F H 0.16290 0.51060 0.39050
H10E H 0.10950 0.83710 0.01060
H11F H 0.16130 0.59060 0.35170
H11E H 0.14830 0.83870 0.09060
H12F H 0.21030 0.57760 0.42480
H12E H 0.07520 0.78970 0.07760
C13F C 0.44521(15) 0.61178(15) 0.27064(14)
C13E C 0.22936(15) 0.55479(15) 0.11178(14)
H13F H 0.42810 0.66010 0.25230
H13E H 0.24770 0.57190 0.16010
H14F H 0.48060 0.59030 0.23520
H14E H 0.26480 0.51940 0.09030
H15F H 0.46960 0.61830 0.31890
H15E H 0.18110 0.53040 0.11830
F1A F 0.00289(8) 0.08622(8) 0.09656(7)
F1B F 0.09656(8) 0.00289(8) 0.08622(7)
F2A F 0.18001(8) 0.09677(8) 0.08636(7)
F2B F 0.08636(8) 0.18001(8) 0.09677(7)
F3E F -0.00406(7) 0.90243(8) 0.46640(7)
F3F F 0.09757(7) 0.96640(8) 0.50406(7)
F4E F 0.02930(8) 1.07208(8) 0.50711(7)
F4F F -0.07208(8) 1.00711(8) 0.47070(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
Mn1 N1 2.448 1_555 1_555
N1 C1 1.494 1_555 1_555
N2 C2 1.467 1_555 1_555
N3 C3 1.354 1_555 1_555
N4 Mn1 1.546 1_555 1_555
C1 H1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
C2 C1 1.510 1_555 1_555
H3 C2 0.991 1_555 1_555
H4 C2 0.989 1_555 1_555
C3 Mn1 2.054 1_555 1_555
C4 N2 1.375 1_555 1_555
H5 C4 0.951 1_555 1_555
C5 N3 1.380 1_555 1_555
H6 C5 0.951 1_555 1_555
C6 N3 1.449 1_555 1_555
C7 C6 1.390 1_555 1_555
C8 C7 1.390 1_555 1_555
H7 C8 0.949 1_555 1_555
C9 C8 1.371 1_555 1_555
H8 C9 0.951 1_555 1_555
C10 C9 1.379 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C6 1.389 1_555 1_555
C12 C7 1.502 1_555 1_555
H10 C12 0.980 1_555 1_555
H11 C12 0.980 1_555 1_555
H12 C12 0.981 1_555 1_555
C13 C11 1.499 1_555 1_555
H13 C13 0.980 1_555 1_555
H14 C13 0.981 1_555 1_555
H15 C13 0.980 1_555 1_555
P1 F1 1.588 1_555 1_555
F2 P1 1.610 1_555 1_555
P2 F3 1.600 1_555 1_555
F4 P2 1.596 1_555 1_555
C14 H16 0.950 1_555 1_555
C15 C14 1.376 1_555 1_555
H17 C15 0.950 1_555 1_555
C16 C15 1.379 1_555 1_555
H18 C16 0.949 1_555 1_555
C17 C16 1.363 1_555 1_555
H19 C17 0.949 1_555 1_555
C18 C17 1.360 1_555 1_555
H20 C18 0.951 1_555 1_555
C19 C14 1.372 1_555 1_555
H21 C19 0.950 1_555 1_555
N2E C2E 1.467 1_555 1_555
N2F C2F 1.467 1_555 1_555
N3F C3F 1.354 1_555 1_555
N3E C3E 1.354 1_555 1_555
C1E N1 1.494 1_555 1_555
C1F N1 1.494 1_555 1_555
H1F C1F 0.990 1_555 1_555
H1E C1E 0.990 1_555 1_555
H2F C1F 0.990 1_555 1_555
H2E C1E 0.990 1_555 1_555
C2E C1E 1.510 1_555 1_555
C2F C1F 1.510 1_555 1_555
H3F C2F 0.991 1_555 1_555
H3E C2E 0.991 1_555 1_555
H4F C2F 0.989 1_555 1_555
H4E C2E 0.989 1_555 1_555
C3E Mn1 2.054 1_555 1_555
C3F Mn1 2.054 1_555 1_555
C4F N2F 1.375 1_555 1_555
C4E N2E 1.375 1_555 1_555
H5F C4F 0.951 1_555 1_555
H5E C4E 0.951 1_555 1_555
C5F N3F 1.380 1_555 1_555
C5E N3E 1.380 1_555 1_555
H6F C5F 0.951 1_555 1_555
H6E C5E 0.951 1_555 1_555
C6F N3F 1.449 1_555 1_555
C6E N3E 1.449 1_555 1_555
C7F C6F 1.390 1_555 1_555
C7E C6E 1.390 1_555 1_555
C8F C7F 1.390 1_555 1_555
C8E C7E 1.390 1_555 1_555
H7F C8F 0.949 1_555 1_555
H7E C8E 0.949 1_555 1_555
C9F C8F 1.371 1_555 1_555
C9E C8E 1.371 1_555 1_555
H8F C9F 0.951 1_555 1_555
H8E C9E 0.951 1_555 1_555
C10F C9F 1.379 1_555 1_555
C10E C9E 1.379 1_555 1_555
H9F C10F 0.950 1_555 1_555
H9E C10E 0.950 1_555 1_555
C11F C6F 1.389 1_555 1_555
C11E C6E 1.389 1_555 1_555
C12F C7F 1.502 1_555 1_555
C12E C7E 1.502 1_555 1_555
H10F C12F 0.980 1_555 1_555
H10E C12E 0.980 1_555 1_555
H11F C12F 0.980 1_555 1_555
H11E C12E 0.980 1_555 1_555
H12F C12F 0.981 1_555 1_555
H12E C12E 0.981 1_555 1_555
C13F C11F 1.499 1_555 1_555
C13E C11E 1.499 1_555 1_555
H13F C13F 0.980 1_555 1_555
H13E C13E 0.980 1_555 1_555
H14F C13F 0.981 1_555 1_555
H14E C13E 0.981 1_555 1_555
H15F C13F 0.980 1_555 1_555
H15E C13E 0.980 1_555 1_555
F1A P1 1.588 1_555 1_555
F1B P1 1.588 1_555 1_555
F2A P1 1.610 1_555 1_555
F2B P1 1.610 1_555 1_555
F3E P2 1.600 1_555 1_555
F3F P2 1.600 1_555 1_555
F4E P2 1.596 1_555 1_555
F4F P2 1.596 1_555 1_555
N2 C3 1.349 1_555 1_555
C4 C5 1.337 1_555 1_555
C10 C11 1.397 1_555 1_555
C18 C19 1.352 1_555 1_555
N2E C3E 1.349 1_555 1_555
N2F C3F 1.349 1_555 1_555
C4F C5F 1.337 1_555 1_555
C4E C5E 1.337 1_555 1_555
C10F C11F 1.397 1_555 1_555
C10E C11E 1.397 1_555 1_555
#END

data_CSD_CIF_PIKROQ
_audit_creation_date 1998-11-13
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PIKROQ
_database_code_depnum_ccdc_journal 182/904
_chemical_formula_sum 'C38 H42 Mn1 N3 O2'
_chemical_formula_moiety
;
C38 H42 Mn1 N3 O2
;
_journal_coden_Cambridge 182
_journal_year 1998
_journal_page_first 1599
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"A.S.Jepsen"
"M.Roberson"
"R.G.Hazell"
"K.A.Jorgensen"
_chemical_name_systematic
;
(Nitrido)-(1,2-diphenylethane-1,2-diamine-N,N'-bis(3-t-butyl-5-methylsalicylid
enealdiminato))-manganese(v)
;
_chemical_melting_point 479.15
_cell_volume   1659.652
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.26
_exptl_special_details
;
Melting point range 479.15-481.15K

;
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'methanol'
_diffrn_ambient_temperature 120
_refine_special_details
;
One molecule is disordered, the metal and nitrido atoms having alternative 
positions with occupancy 0.880:0.120.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.052
_refine_ls_wR_factor_gt 0.052
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 10.2919(8)
_cell_length_b 12.0062(9)
_cell_length_c 14.139(1)
_cell_angle_alpha 88.543(1)
_cell_angle_beta 76.608(1)
_cell_angle_gamma 77.637(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.25
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
Mn1 Mn 0.90080 0.71980 0.50140
O1 O 1.0549(6) 0.7280(4) 0.3981(4)
O2 O 0.8419(6) 0.6456(4) 0.4049(4)
N1 N 1.0105(6) 0.7278(4) 0.5954(5)
N2 N 0.8159(6) 0.6242(4) 0.6011(4)
N3 N 0.8000(6) 0.8365(5) 0.5179(4)
C1 C 1.1560(9) 0.7770(6) 0.4024(6)
C2 C 1.2366(9) 0.8076(6) 0.3130(6)
C3 C 1.3449(9) 0.8618(6) 0.3216(7)
C4 C 1.3770(9) 0.8847(6) 0.4052(7)
C5 C 1.3030(9) 0.8515(6) 0.4913(6)
C6 C 1.1941(9) 0.7970(6) 0.4891(6)
C7 C 1.1213(8) 0.7648(6) 0.5823(6)
C8 C 0.9398(7) 0.7078(5) 0.6972(5)
C9 C 0.8711(7) 0.6060(5) 0.6895(5)
C10 C 0.7116(7) 0.5837(5) 0.5937(5)
C11 C 0.6563(8) 0.5864(6) 0.5116(6)
C12 C 0.5284(8) 0.5498(6) 0.5266(7)
C13 C 0.4720(9) 0.5396(7) 0.4488(7)
C14 C 0.5413(9) 0.5631(7) 0.3563(7)
C15 C 0.6706(9) 0.5931(7) 0.3381(7)
C16 C 0.7251(9) 0.6112(7) 0.4173(7)
C17 C 1.2077(9) 0.7859(7) 0.2146(7)
C18 C 1.2190(9) 0.6594(6) 0.1995(6)
C19 C 1.0610(9) 0.8518(7) 0.2134(6)
C20 C 1.3043(9) 0.8283(7) 0.1307(7)
C21 C 1.4909(9) 0.9458(6) 0.4056(6)
C22 C 1.0239(8) 0.6913(6) 0.7733(6)
C23 C 1.0000(8) 0.7732(6) 0.8439(5)
C24 C 1.0742(9) 0.7604(7) 0.9149(6)
C25 C 1.1752(9) 0.6633(7) 0.9148(7)
C26 C 1.2003(8) 0.5794(6) 0.8430(5)
C27 C 1.1241(8) 0.5943(6) 0.7737(6)
C28 C 0.7655(9) 0.5939(7) 0.7812(7)
C29 C 0.6541(7) 0.6821(6) 0.8156(5)
C30 C 0.5552(8) 0.6686(6) 0.8971(5)
C31 C 0.5631(8) 0.5664(7) 0.9449(6)
C32 C 0.6715(8) 0.4784(6) 0.9124(6)
C33 C 0.7743(8) 0.4906(6) 0.8282(5)
C34 C 0.3398(9) 0.5014(7) 0.4615(7)
C35 C 0.7428(9) 0.6181(6) 0.2327(6)
C36 C 0.7491(10) 0.7468(7) 0.2232(6)
C37 C 0.8874(9) 0.5451(7) 0.2078(6)
C38 C 0.6698(10) 0.5900(7) 0.1565(7)
Mn2 Mn 0.9553(1) 1.1073(1) 0.7037(1)
O3 O 0.7999(6) 1.1062(4) 0.8077(4)
O4 O 1.0230(6) 1.1778(4) 0.7950(4)
N4 N 0.8340(7) 1.1292(4) 0.6121(5)
N5 N 1.0674(6) 1.1742(4) 0.5966(4)
N6 N 1.0270(7) 0.9810(5) 0.6900(5)
C39 C 0.6939(9) 1.0582(6) 0.8056(6)
C40 C 0.6085(9) 1.0295(7) 0.8937(6)
C41 C 0.5030(9) 0.9803(7) 0.8877(7)
C42 C 0.4684(9) 0.9617(6) 0.7955(6)
C43 C 0.5476(9) 0.9934(6) 0.7155(6)
C44 C 0.6629(9) 1.0418(6) 0.7136(6)
C45 C 0.7240(8) 1.0862(6) 0.6277(6)
C46 C 0.8771(7) 1.1920(5) 0.5238(5)
C47 C 1.0332(7) 1.1637(6) 0.5017(5)
C48 C 1.1768(7) 1.2121(5) 0.6009(5)
C49 C 1.2193(8) 1.2306(6) 0.6871(6)
C50 C 1.3425(8) 1.2686(6) 0.6772(6)
C51 C 1.3868(9) 1.2914(7) 0.7547(7)
C52 C 1.3045(9) 1.2769(7) 0.8471(7)
C53 C 1.1862(9) 1.2394(7) 0.8664(7)
C54 C 1.1389(9) 1.2147(7) 0.7808(6)
C55 C 0.6359(9) 1.0560(7) 0.9919(6)
C56 C 0.6175(9) 1.1874(6) 1.0034(6)
C57 C 0.7760(9) 0.9970(6) 1.0029(6)
C58 C 0.5323(9) 1.0184(7) 1.0780(7)
C59 C 0.3466(8) 0.9100(6) 0.7935(7)
C60 C 0.8156(8) 1.1778(6) 0.4407(5)
C61 C 0.8408(8) 1.0739(6) 0.3886(5)
C62 C 0.7835(9) 1.0648(7) 0.3131(6)
C63 C 0.6979(9) 1.1576(7) 0.2843(7)
C64 C 0.6677(8) 1.2613(6) 0.3322(6)
C65 C 0.7287(8) 1.2707(6) 0.4111(6)
C66 C 1.1010(9) 1.2308(7) 0.4206(7)
C67 C 1.2038(8) 1.1774(6) 0.3456(5)
C68 C 1.2680(8) 1.2426(6) 0.2730(6)
C69 C 1.2258(8) 1.3589(6) 0.2735(6)
C70 C 1.1199(7) 1.4138(6) 0.3484(5)
C71 C 1.0574(7) 1.3503(6) 0.4217(5)
C72 C 1.5197(9) 1.3351(7) 0.7447(7)
C73 C 1.1024(9) 1.2326(6) 0.9674(6)
C74 C 1.0972(9) 1.1091(6) 0.9902(6)
C75 C 0.9562(9) 1.3057(6) 0.9827(6)
C76 C 1.1693(9) 1.2719(6) 1.0459(6)
Mn3? Mn 0.9077(9) 1.1865(9) 0.7022(6)
N7? N 0.8452(43) 1.2987(34) 0.7115(32)
H1 H 1.39900 0.88400 0.26300
H2 H 1.32400 0.86500 0.55100
H3 H 1.15800 0.77100 0.63700
H4 H 0.86800 0.77300 0.71700
H5 H 0.94000 0.53800 0.68000
H6 H 0.66800 0.54800 0.65000
H7 H 0.48300 0.53300 0.59000
H8 H 0.50000 0.55900 0.30300
H9 H 0.93100 0.84000 0.84400
H10 H 1.05600 0.81800 0.96400
H11 H 1.22700 0.65400 0.96300
H12 H 1.26900 0.51200 0.84200
H13 H 1.14100 0.53700 0.72500
H14 H 0.64600 0.75200 0.78300
H15 H 0.48100 0.73000 0.92100
H16 H 0.49300 0.55800 1.00000
H17 H 0.67900 0.40900 0.94600
H18 H 0.84800 0.42800 0.80400
H19 H 1.205(2) 0.647(1) 0.137(1)
H20 H 1.152(2) 0.635(1) 0.248(1)
H21 H 1.308(1) 0.620(1) 0.204(2)
H22 H 1.039(1) 0.832(1) 0.155(1)
H23 H 1.058(1) 0.931(1) 0.216(1)
H24 H 0.999(1) 0.831(1) 0.268(1)
H25 H 1.395(1) 0.790(1) 0.130(1)
H26 H 1.295(2) 0.908(1) 0.139(1)
H27 H 1.282(1) 0.813(2) 0.072(1)
H28 H 1.575(1) 0.892(1) 0.394(1)
H29 H 1.475(1) 0.983(1) 0.467(1)
H30 H 1.493(1) 1.001(1) 0.356(1)
H31 H 0.288(1) 0.518(2) 0.526(1)
H32 H 0.359(1) 0.422(1) 0.449(1)
H33 H 0.290(1) 0.541(1) 0.417(1)
H34 H 0.797(2) 0.759(1) 0.159(1)
H35 H 0.795(2) 0.766(1) 0.269(1)
H36 H 0.659(1) 0.792(1) 0.235(2)
H37 H 0.927(1) 0.553(2) 0.141(1)
H38 H 0.883(1) 0.468(1) 0.221(2)
H39 H 0.940(1) 0.571(1) 0.246(1)
H40 H 0.728(1) 0.592(2) 0.094(1)
H41 H 0.587(1) 0.645(1) 0.162(1)
H42 H 0.651(2) 0.516(1) 0.168(1)
H43 H 0.45000 0.95700 0.94600
H44 H 0.52600 0.98300 0.65500
H45 H 0.68200 1.08600 0.57500
H46 H 0.84900 1.27100 0.54200
H47 H 1.06200 1.08600 0.48200
H48 H 1.23300 1.22900 0.54100
H49 H 1.39500 1.27800 0.61400
H50 H 1.33600 1.29600 0.90200
H51 H 0.89900 1.00900 0.40700
H52 H 0.80200 0.99400 0.27900
H53 H 0.65900 1.15000 0.23100
H54 H 0.60800 1.32500 0.31300
H55 H 0.71000 1.34200 0.44400
H56 H 1.23200 1.09700 0.34300
H57 H 1.34200 1.20600 0.22300
H58 H 1.26900 1.40200 0.22300
H59 H 1.09100 1.49400 0.34900
H60 H 0.98500 1.38800 0.47300
H61 H 0.638(2) 1.204(1) 1.063(1)
H62 H 0.525(1) 1.223(1) 1.004(2)
H63 H 0.678(2) 1.214(1) 0.950(1)
H64 H 0.787(1) 1.018(1) 1.064(1)
H65 H 0.843(1) 1.020(1) 0.952(1)
H66 H 0.784(1) 0.917(1) 0.999(1)
H67 H 0.553(1) 1.036(2) 1.137(1)
H68 H 0.539(2) 0.939(1) 1.072(1)
H69 H 0.443(1) 1.058(1) 1.076(1)
H70 H 1.036(2) 1.106(1) 1.051(1)
H71 H 1.186(1) 1.068(1) 0.992(2)
H72 H 1.067(2) 1.077(1) 0.941(1)
H73 H 0.906(1) 1.295(1) 1.047(1)
H74 H 0.913(1) 1.283(1) 0.936(1)
H75 H 0.961(1) 1.384(1) 0.975(1)
H76 H 1.122(1) 1.254(2) 1.108(1)
H77 H 1.164(2) 1.352(1) 1.042(1)
H78 H 1.262(1) 1.233(1) 1.034(1)
H79 H 0.379(1) 0.837(1) 0.762(1)
H80 H 0.289(1) 0.958(1) 0.759(1)
H81 H 0.298(1) 0.903(2) 0.858(1)
H82 H 1.582(1) 1.282(1) 0.773(1)
H83 H 1.499(1) 1.407(1) 0.778(1)
H84 H 1.559(1) 1.343(2) 0.678(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
Mn1 O1 1.909 1_555 1_555
O1 C1 1.314 1_555 1_555
O2 Mn1 1.923 1_555 1_555
N1 Mn1 1.949 1_555 1_555
N2 Mn1 1.961 1_555 1_555
N3 Mn1 1.541 1_555 1_555
C1 C2 1.429 1_555 1_555
C2 C3 1.435 1_555 1_555
C3 C4 1.348 1_555 1_555
C4 C5 1.377 1_555 1_555
C5 C6 1.420 1_555 1_555
C6 C1 1.411 1_555 1_555
C7 N1 1.283 1_555 1_555
C8 N1 1.494 1_555 1_555
C9 N2 1.481 1_555 1_555
C10 N2 1.295 1_555 1_555
C11 C10 1.403 1_555 1_555
C12 C11 1.444 1_555 1_555
C13 C12 1.377 1_555 1_555
C14 C13 1.391 1_555 1_555
C15 C14 1.417 1_555 1_555
C16 O2 1.326 1_555 1_555
C17 C2 1.528 1_555 1_555
C18 C17 1.515 1_555 1_555
C19 C17 1.551 1_555 1_555
C20 C17 1.515 1_555 1_555
C21 C4 1.511 1_555 1_555
C22 C8 1.514 1_555 1_555
C23 C22 1.363 1_555 1_555
C24 C23 1.383 1_555 1_555
C25 C24 1.386 1_555 1_555
C26 C25 1.390 1_555 1_555
C27 C22 1.381 1_555 1_555
C28 C9 1.513 1_555 1_555
C29 C28 1.386 1_555 1_555
C30 C29 1.381 1_555 1_555
C31 C30 1.382 1_555 1_555
C32 C31 1.362 1_555 1_555
C33 C28 1.388 1_555 1_555
C34 C13 1.498 1_555 1_555
C35 C15 1.557 1_555 1_555
C36 C35 1.561 1_555 1_555
C37 C35 1.524 1_555 1_555
C38 C35 1.530 1_555 1_555
Mn2 O3 1.908 1_555 1_555
O3 C39 1.345 1_555 1_555
O4 Mn2 1.896 1_555 1_555
N4 Mn2 1.974 1_555 1_555
N5 Mn2 1.948 1_555 1_555
N6 Mn2 1.533 1_555 1_555
C39 C40 1.430 1_555 1_555
C40 C41 1.362 1_555 1_555
C41 C42 1.463 1_555 1_555
C42 C43 1.331 1_555 1_555
C43 C44 1.423 1_555 1_555
C44 C39 1.437 1_555 1_555
C45 N4 1.314 1_555 1_555
C46 N4 1.471 1_555 1_555
C47 N5 1.479 1_555 1_555
C48 N5 1.316 1_555 1_555
C49 C48 1.424 1_555 1_555
C50 C49 1.413 1_555 1_555
C51 C50 1.336 1_555 1_555
C52 C51 1.412 1_555 1_555
C53 C52 1.354 1_555 1_555
C54 O4 1.331 1_555 1_555
C55 C40 1.533 1_555 1_555
C56 C55 1.556 1_555 1_555
C57 C55 1.505 1_555 1_555
C58 C55 1.549 1_555 1_555
C59 C42 1.519 1_555 1_555
C60 C46 1.487 1_555 1_555
C61 C60 1.409 1_555 1_555
C62 C61 1.351 1_555 1_555
C63 C62 1.381 1_555 1_555
C64 C63 1.373 1_555 1_555
C65 C60 1.393 1_555 1_555
C66 C47 1.508 1_555 1_555
C67 C66 1.371 1_555 1_555
C68 C67 1.403 1_555 1_555
C69 C68 1.370 1_555 1_555
C70 C69 1.392 1_555 1_555
C71 C66 1.408 1_555 1_555
C72 C51 1.543 1_555 1_555
C73 C53 1.498 1_555 1_555
C74 C73 1.519 1_555 1_555
C75 C73 1.541 1_555 1_555
C76 C73 1.565 1_555 1_555
H1 C3 0.952 1_555 1_555
H2 C5 0.944 1_555 1_555
H3 C7 0.947 1_555 1_555
H4 C8 0.951 1_555 1_555
H5 C9 0.949 1_555 1_555
H6 C10 0.958 1_555 1_555
H7 C12 0.949 1_555 1_555
H8 C14 0.954 1_555 1_555
H9 C23 0.950 1_555 1_555
H10 C24 0.951 1_555 1_555
H11 C25 0.949 1_555 1_555
H12 C26 0.952 1_555 1_555
H13 C27 0.946 1_555 1_555
H14 C29 0.944 1_555 1_555
H15 C30 0.945 1_555 1_555
H16 C31 0.951 1_555 1_555
H17 C32 0.946 1_555 1_555
H18 C33 0.952 1_555 1_555
H19 C18 0.948 1_555 1_555
H20 C18 0.943 1_555 1_555
H21 C18 0.952 1_555 1_555
H22 C19 0.954 1_555 1_555
H23 C19 0.946 1_555 1_555
H24 C19 0.946 1_555 1_555
H25 C20 0.946 1_555 1_555
H26 C20 0.949 1_555 1_555
H27 C20 0.943 1_555 1_555
H28 C21 0.945 1_555 1_555
H29 C21 0.950 1_555 1_555
H30 C21 0.952 1_555 1_555
H31 C34 0.946 1_555 1_555
H32 C34 0.944 1_555 1_555
H33 C34 0.956 1_555 1_555
H34 C36 0.951 1_555 1_555
H35 C36 0.944 1_555 1_555
H36 C36 0.949 1_555 1_555
H37 C37 0.949 1_555 1_555
H38 C37 0.948 1_555 1_555
H39 C37 0.947 1_555 1_555
H40 C38 0.949 1_555 1_555
H41 C38 0.948 1_555 1_555
H42 C38 0.951 1_555 1_555
H43 C41 0.949 1_555 1_555
H44 C43 0.950 1_555 1_555
H45 C45 0.944 1_555 1_555
H46 C46 0.954 1_555 1_555
H47 C47 0.945 1_555 1_555
H48 C48 0.953 1_555 1_555
H49 C50 0.949 1_555 1_555
H50 C52 0.958 1_555 1_555
H51 C61 0.946 1_555 1_555
H52 C62 0.949 1_555 1_555
H53 C63 0.946 1_555 1_555
H54 C64 0.950 1_555 1_555
H55 C65 0.946 1_555 1_555
H56 C67 0.946 1_555 1_555
H57 C68 0.947 1_555 1_555
H58 C69 0.953 1_555 1_555
H59 C70 0.945 1_555 1_555
H60 C71 0.953 1_555 1_555
H61 C56 0.950 1_555 1_555
H62 C56 0.955 1_555 1_555
H63 C56 0.956 1_555 1_555
H64 C57 0.944 1_555 1_555
H65 C57 0.955 1_555 1_555
H66 C57 0.948 1_555 1_555
H67 C58 0.947 1_555 1_555
H68 C58 0.946 1_555 1_555
H69 C58 0.946 1_555 1_555
H70 C74 0.946 1_555 1_555
H71 C74 0.947 1_555 1_555
H72 C74 0.946 1_555 1_555
H73 C75 0.956 1_555 1_555
H74 C75 0.951 1_555 1_555
H75 C75 0.954 1_555 1_555
H76 C76 0.944 1_555 1_555
H77 C76 0.952 1_555 1_555
H78 C76 0.946 1_555 1_555
H79 C59 0.951 1_555 1_555
H80 C59 0.946 1_555 1_555
H81 C59 0.944 1_555 1_555
H82 C72 0.953 1_555 1_555
H83 C72 0.953 1_555 1_555
H84 C72 0.947 1_555 1_555
C6 C7 1.445 1_555 1_555
C8 C9 1.555 1_555 1_555
C11 C16 1.414 1_555 1_555
C15 C16 1.404 1_555 1_555
C26 C27 1.376 1_555 1_555
C32 C33 1.426 1_555 1_555
C44 C45 1.383 1_555 1_555
C46 C47 1.527 1_555 1_555
C49 C54 1.422 1_555 1_555
C53 C54 1.464 1_555 1_555
C64 C65 1.419 1_555 1_555
C70 C71 1.389 1_555 1_555
#END

data_CSD_CIF_PIKROQ01
_audit_creation_date 1999-09-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PIKROQ01
_database_code_depnum_ccdc_archive 'CCDC 118509'
_database_code_depnum_ccdc_journal 207/318
_chemical_formula_sum 'C38 H42 Mn1 N3 O2'
_chemical_formula_moiety
;
C38 H42 Mn1 N3 O2
;
_journal_coden_Cambridge 207
_journal_year 1999
_journal_page_first 1559
_journal_name_full 'J.Chem.Soc.,Perkin Trans.1 '
loop_
_publ_author_name
"N.Svenstrup"
"A.Bogevig"
"R.G.Hazell"
"K.A.Jorgensen"
_chemical_name_systematic
;
(R,R)-(Nitrido)-(1,2-diphenylethane-1,2-diamine-N,N'-bis(3-t-butyl-5-methylsal
icylidenealdiminato))-manganese(v)
;
_chemical_melting_point 479.15
_cell_volume   1659.652
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.26
_exptl_special_details
;
Melting point range 479.15-481.15K

;
_exptl_crystal_description 'plate'
_exptl_crystal_preparation 'methanol'
_diffrn_ambient_temperature 120
_refine_special_details
;
One molecule is disordered, the metal and nitrido atoms having alternative 
positions with occupancy 0.880:0.120.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.052
_refine_ls_wR_factor_gt 0.052
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 10.2919(8)
_cell_length_b 12.0062(9)
_cell_length_c 14.139(1)
_cell_angle_alpha 88.543(1)
_cell_angle_beta 76.608(1)
_cell_angle_gamma 77.637(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.25
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
Mn1 Mn 0.90080 0.71980 0.50140
O1 O 1.0549(6) 0.7280(4) 0.3981(4)
O2 O 0.8419(6) 0.6456(4) 0.4049(4)
N1 N 1.0105(6) 0.7278(4) 0.5954(5)
N2 N 0.8159(6) 0.6242(4) 0.6011(4)
N3 N 0.8000(6) 0.8365(5) 0.5179(4)
C1 C 1.1560(9) 0.7770(6) 0.4024(6)
C2 C 1.2366(9) 0.8076(6) 0.3130(6)
C3 C 1.3449(9) 0.8618(6) 0.3216(7)
C4 C 1.3770(9) 0.8847(6) 0.4052(7)
C5 C 1.3030(9) 0.8515(6) 0.4913(6)
C6 C 1.1941(9) 0.7970(6) 0.4891(6)
C7 C 1.1213(8) 0.7648(6) 0.5823(6)
C8 C 0.9398(7) 0.7078(5) 0.6972(5)
C9 C 0.8711(7) 0.6060(5) 0.6895(5)
C10 C 0.7116(7) 0.5837(5) 0.5937(5)
C11 C 0.6563(8) 0.5864(6) 0.5116(6)
C12 C 0.5284(8) 0.5498(6) 0.5266(7)
C13 C 0.4720(9) 0.5396(7) 0.4488(7)
C14 C 0.5413(9) 0.5631(7) 0.3563(7)
C15 C 0.6706(9) 0.5931(7) 0.3381(7)
C16 C 0.7251(9) 0.6112(7) 0.4173(7)
C17 C 1.2077(9) 0.7859(7) 0.2146(7)
C18 C 1.2190(9) 0.6594(6) 0.1995(6)
C19 C 1.0610(9) 0.8518(7) 0.2134(6)
C20 C 1.3043(9) 0.8283(7) 0.1307(7)
C21 C 1.4909(9) 0.9458(6) 0.4056(6)
C22 C 1.0239(8) 0.6913(6) 0.7733(6)
C23 C 1.0000(8) 0.7732(6) 0.8439(5)
C24 C 1.0742(9) 0.7604(7) 0.9149(6)
C25 C 1.1752(9) 0.6633(7) 0.9148(7)
C26 C 1.2003(8) 0.5794(6) 0.8430(5)
C27 C 1.1241(8) 0.5943(6) 0.7737(6)
C28 C 0.7655(9) 0.5939(7) 0.7812(7)
C29 C 0.6541(7) 0.6821(6) 0.8156(5)
C30 C 0.5552(8) 0.6686(6) 0.8971(5)
C31 C 0.5631(8) 0.5664(7) 0.9449(6)
C32 C 0.6715(8) 0.4784(6) 0.9124(6)
C33 C 0.7743(8) 0.4906(6) 0.8282(5)
C34 C 0.3398(9) 0.5014(7) 0.4615(7)
C35 C 0.7428(9) 0.6181(6) 0.2327(6)
C36 C 0.7491(10) 0.7468(7) 0.2232(6)
C37 C 0.8874(9) 0.5451(7) 0.2078(6)
C38 C 0.6698(10) 0.5900(7) 0.1565(7)
Mn2 Mn 0.9553(1) 1.1073(1) 0.7037(1)
O3 O 0.7999(6) 1.1062(4) 0.8077(4)
O4 O 1.0230(6) 1.1778(4) 0.7950(4)
N4 N 0.8340(7) 1.1292(4) 0.6121(5)
N5 N 1.0674(6) 1.1742(4) 0.5966(4)
N6 N 1.0270(7) 0.9810(5) 0.6900(5)
C39 C 0.6939(9) 1.0582(6) 0.8056(6)
C40 C 0.6085(9) 1.0295(7) 0.8937(6)
C41 C 0.5030(9) 0.9803(7) 0.8877(7)
C42 C 0.4684(9) 0.9617(6) 0.7955(6)
C43 C 0.5476(9) 0.9934(6) 0.7155(6)
C44 C 0.6629(9) 1.0418(6) 0.7136(6)
C45 C 0.7240(8) 1.0862(6) 0.6277(6)
C46 C 0.8771(7) 1.1920(5) 0.5238(5)
C47 C 1.0332(7) 1.1637(6) 0.5017(5)
C48 C 1.1768(7) 1.2121(5) 0.6009(5)
C49 C 1.2193(8) 1.2306(6) 0.6871(6)
C50 C 1.3425(8) 1.2686(6) 0.6772(6)
C51 C 1.3868(9) 1.2914(7) 0.7547(7)
C52 C 1.3045(9) 1.2769(7) 0.8471(7)
C53 C 1.1862(9) 1.2394(7) 0.8664(7)
C54 C 1.1389(9) 1.2147(7) 0.7808(6)
C55 C 0.6359(9) 1.0560(7) 0.9919(6)
C56 C 0.6175(9) 1.1874(6) 1.0034(6)
C57 C 0.7760(9) 0.9970(6) 1.0029(6)
C58 C 0.5323(9) 1.0184(7) 1.0780(7)
C59 C 0.3466(8) 0.9100(6) 0.7935(7)
C60 C 0.8156(8) 1.1778(6) 0.4407(5)
C61 C 0.8408(8) 1.0739(6) 0.3886(5)
C62 C 0.7835(9) 1.0648(7) 0.3131(6)
C63 C 0.6979(9) 1.1576(7) 0.2843(7)
C64 C 0.6677(8) 1.2613(6) 0.3322(6)
C65 C 0.7287(8) 1.2707(6) 0.4111(6)
C66 C 1.1010(9) 1.2308(7) 0.4206(7)
C67 C 1.2038(8) 1.1774(6) 0.3456(5)
C68 C 1.2680(8) 1.2426(6) 0.2730(6)
C69 C 1.2258(8) 1.3589(6) 0.2735(6)
C70 C 1.1199(7) 1.4138(6) 0.3484(5)
C71 C 1.0574(7) 1.3503(6) 0.4217(5)
C72 C 1.5197(9) 1.3351(7) 0.7447(7)
C73 C 1.1024(9) 1.2326(6) 0.9674(6)
C74 C 1.0972(9) 1.1091(6) 0.9902(6)
C75 C 0.9562(9) 1.3057(6) 0.9827(6)
C76 C 1.1693(9) 1.2719(6) 1.0459(6)
Mn3? Mn 0.9077(9) 1.1865(9) 0.7022(6)
N7? N 0.8452(43) 1.2987(34) 0.7115(32)
H1 H 1.39900 0.88400 0.26300
H2 H 1.32400 0.86500 0.55100
H3 H 1.15800 0.77100 0.63700
H4 H 0.86800 0.77300 0.71700
H5 H 0.94000 0.53800 0.68000
H6 H 0.66800 0.54800 0.65000
H7 H 0.48300 0.53300 0.59000
H8 H 0.50000 0.55900 0.30300
H9 H 0.93100 0.84000 0.84400
H10 H 1.05600 0.81800 0.96400
H11 H 1.22700 0.65400 0.96300
H12 H 1.26900 0.51200 0.84200
H13 H 1.14100 0.53700 0.72500
H14 H 0.64600 0.75200 0.78300
H15 H 0.48100 0.73000 0.92100
H16 H 0.49300 0.55800 1.00000
H17 H 0.67900 0.40900 0.94600
H18 H 0.84800 0.42800 0.80400
H19 H 1.205(2) 0.647(1) 0.137(1)
H20 H 1.152(2) 0.635(1) 0.248(1)
H21 H 1.308(1) 0.620(1) 0.204(2)
H22 H 1.039(1) 0.832(1) 0.155(1)
H23 H 1.058(1) 0.931(1) 0.216(1)
H24 H 0.999(1) 0.831(1) 0.268(1)
H25 H 1.395(1) 0.790(1) 0.130(1)
H26 H 1.295(2) 0.908(1) 0.139(1)
H27 H 1.282(1) 0.813(2) 0.072(1)
H28 H 1.575(1) 0.892(1) 0.394(1)
H29 H 1.475(1) 0.983(1) 0.467(1)
H30 H 1.493(1) 1.001(1) 0.356(1)
H31 H 0.288(1) 0.518(2) 0.526(1)
H32 H 0.359(1) 0.422(1) 0.449(1)
H33 H 0.290(1) 0.541(1) 0.417(1)
H34 H 0.797(2) 0.759(1) 0.159(1)
H35 H 0.795(2) 0.766(1) 0.269(1)
H36 H 0.659(1) 0.792(1) 0.235(2)
H37 H 0.927(1) 0.553(2) 0.141(1)
H38 H 0.883(1) 0.468(1) 0.221(2)
H39 H 0.940(1) 0.571(1) 0.246(1)
H40 H 0.728(1) 0.592(2) 0.094(1)
H41 H 0.587(1) 0.645(1) 0.162(1)
H42 H 0.651(2) 0.516(1) 0.168(1)
H43 H 0.45000 0.95700 0.94600
H44 H 0.52600 0.98300 0.65500
H45 H 0.68200 1.08600 0.57500
H46 H 0.84900 1.27100 0.54200
H47 H 1.06200 1.08600 0.48200
H48 H 1.23300 1.22900 0.54100
H49 H 1.39500 1.27800 0.61400
H50 H 1.33600 1.29600 0.90200
H51 H 0.89900 1.00900 0.40700
H52 H 0.80200 0.99400 0.27900
H53 H 0.65900 1.15000 0.23100
H54 H 0.60800 1.32500 0.31300
H55 H 0.71000 1.34200 0.44400
H56 H 1.23200 1.09700 0.34300
H57 H 1.34200 1.20600 0.22300
H58 H 1.26900 1.40200 0.22300
H59 H 1.09100 1.49400 0.34900
H60 H 0.98500 1.38800 0.47300
H61 H 0.638(2) 1.204(1) 1.063(1)
H62 H 0.525(1) 1.223(1) 1.004(2)
H63 H 0.678(2) 1.214(1) 0.950(1)
H64 H 0.787(1) 1.018(1) 1.064(1)
H65 H 0.843(1) 1.020(1) 0.952(1)
H66 H 0.784(1) 0.917(1) 0.999(1)
H67 H 0.553(1) 1.036(2) 1.137(1)
H68 H 0.539(2) 0.939(1) 1.072(1)
H69 H 0.443(1) 1.058(1) 1.076(1)
H70 H 1.036(2) 1.106(1) 1.051(1)
H71 H 1.186(1) 1.068(1) 0.992(2)
H72 H 1.067(2) 1.077(1) 0.941(1)
H73 H 0.906(1) 1.295(1) 1.047(1)
H74 H 0.913(1) 1.283(1) 0.936(1)
H75 H 0.961(1) 1.384(1) 0.975(1)
H76 H 1.122(1) 1.254(2) 1.108(1)
H77 H 1.164(2) 1.352(1) 1.042(1)
H78 H 1.262(1) 1.233(1) 1.034(1)
H79 H 0.379(1) 0.837(1) 0.762(1)
H80 H 0.289(1) 0.958(1) 0.759(1)
H81 H 0.298(1) 0.903(2) 0.858(1)
H82 H 1.582(1) 1.282(1) 0.773(1)
H83 H 1.499(1) 1.407(1) 0.778(1)
H84 H 1.559(1) 1.343(2) 0.678(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
Mn1 O1 1.909 1_555 1_555
O1 C1 1.314 1_555 1_555
O2 Mn1 1.923 1_555 1_555
N1 Mn1 1.949 1_555 1_555
N2 Mn1 1.961 1_555 1_555
N3 Mn1 1.541 1_555 1_555
C1 C2 1.429 1_555 1_555
C2 C3 1.435 1_555 1_555
C3 C4 1.348 1_555 1_555
C4 C5 1.377 1_555 1_555
C5 C6 1.420 1_555 1_555
C6 C1 1.411 1_555 1_555
C7 N1 1.283 1_555 1_555
C8 N1 1.494 1_555 1_555
C9 N2 1.481 1_555 1_555
C10 N2 1.295 1_555 1_555
C11 C10 1.403 1_555 1_555
C12 C11 1.444 1_555 1_555
C13 C12 1.377 1_555 1_555
C14 C13 1.391 1_555 1_555
C15 C14 1.417 1_555 1_555
C16 O2 1.326 1_555 1_555
C17 C2 1.528 1_555 1_555
C18 C17 1.515 1_555 1_555
C19 C17 1.551 1_555 1_555
C20 C17 1.515 1_555 1_555
C21 C4 1.511 1_555 1_555
C22 C8 1.514 1_555 1_555
C23 C22 1.363 1_555 1_555
C24 C23 1.383 1_555 1_555
C25 C24 1.386 1_555 1_555
C26 C25 1.390 1_555 1_555
C27 C22 1.381 1_555 1_555
C28 C9 1.513 1_555 1_555
C29 C28 1.386 1_555 1_555
C30 C29 1.381 1_555 1_555
C31 C30 1.382 1_555 1_555
C32 C31 1.362 1_555 1_555
C33 C28 1.388 1_555 1_555
C34 C13 1.498 1_555 1_555
C35 C15 1.557 1_555 1_555
C36 C35 1.561 1_555 1_555
C37 C35 1.524 1_555 1_555
C38 C35 1.530 1_555 1_555
Mn2 O3 1.908 1_555 1_555
O3 C39 1.345 1_555 1_555
O4 Mn2 1.896 1_555 1_555
N4 Mn2 1.974 1_555 1_555
N5 Mn2 1.948 1_555 1_555
N6 Mn2 1.533 1_555 1_555
C39 C40 1.430 1_555 1_555
C40 C41 1.362 1_555 1_555
C41 C42 1.463 1_555 1_555
C42 C43 1.331 1_555 1_555
C43 C44 1.423 1_555 1_555
C44 C39 1.437 1_555 1_555
C45 N4 1.314 1_555 1_555
C46 N4 1.471 1_555 1_555
C47 N5 1.479 1_555 1_555
C48 N5 1.316 1_555 1_555
C49 C48 1.424 1_555 1_555
C50 C49 1.413 1_555 1_555
C51 C50 1.336 1_555 1_555
C52 C51 1.412 1_555 1_555
C53 C52 1.354 1_555 1_555
C54 O4 1.331 1_555 1_555
C55 C40 1.533 1_555 1_555
C56 C55 1.556 1_555 1_555
C57 C55 1.505 1_555 1_555
C58 C55 1.549 1_555 1_555
C59 C42 1.519 1_555 1_555
C60 C46 1.487 1_555 1_555
C61 C60 1.409 1_555 1_555
C62 C61 1.351 1_555 1_555
C63 C62 1.381 1_555 1_555
C64 C63 1.373 1_555 1_555
C65 C60 1.393 1_555 1_555
C66 C47 1.508 1_555 1_555
C67 C66 1.371 1_555 1_555
C68 C67 1.403 1_555 1_555
C69 C68 1.370 1_555 1_555
C70 C69 1.392 1_555 1_555
C71 C66 1.408 1_555 1_555
C72 C51 1.543 1_555 1_555
C73 C53 1.498 1_555 1_555
C74 C73 1.519 1_555 1_555
C75 C73 1.541 1_555 1_555
C76 C73 1.565 1_555 1_555
H1 C3 0.952 1_555 1_555
H2 C5 0.944 1_555 1_555
H3 C7 0.947 1_555 1_555
H4 C8 0.951 1_555 1_555
H5 C9 0.949 1_555 1_555
H6 C10 0.958 1_555 1_555
H7 C12 0.949 1_555 1_555
H8 C14 0.954 1_555 1_555
H9 C23 0.950 1_555 1_555
H10 C24 0.951 1_555 1_555
H11 C25 0.949 1_555 1_555
H12 C26 0.952 1_555 1_555
H13 C27 0.946 1_555 1_555
H14 C29 0.944 1_555 1_555
H15 C30 0.945 1_555 1_555
H16 C31 0.951 1_555 1_555
H17 C32 0.946 1_555 1_555
H18 C33 0.952 1_555 1_555
H19 C18 0.948 1_555 1_555
H20 C18 0.943 1_555 1_555
H21 C18 0.952 1_555 1_555
H22 C19 0.954 1_555 1_555
H23 C19 0.946 1_555 1_555
H24 C19 0.946 1_555 1_555
H25 C20 0.946 1_555 1_555
H26 C20 0.949 1_555 1_555
H27 C20 0.943 1_555 1_555
H28 C21 0.945 1_555 1_555
H29 C21 0.950 1_555 1_555
H30 C21 0.952 1_555 1_555
H31 C34 0.946 1_555 1_555
H32 C34 0.944 1_555 1_555
H33 C34 0.956 1_555 1_555
H34 C36 0.951 1_555 1_555
H35 C36 0.944 1_555 1_555
H36 C36 0.949 1_555 1_555
H37 C37 0.949 1_555 1_555
H38 C37 0.948 1_555 1_555
H39 C37 0.947 1_555 1_555
H40 C38 0.949 1_555 1_555
H41 C38 0.948 1_555 1_555
H42 C38 0.951 1_555 1_555
H43 C41 0.949 1_555 1_555
H44 C43 0.950 1_555 1_555
H45 C45 0.944 1_555 1_555
H46 C46 0.954 1_555 1_555
H47 C47 0.945 1_555 1_555
H48 C48 0.953 1_555 1_555
H49 C50 0.949 1_555 1_555
H50 C52 0.958 1_555 1_555
H51 C61 0.946 1_555 1_555
H52 C62 0.949 1_555 1_555
H53 C63 0.946 1_555 1_555
H54 C64 0.950 1_555 1_555
H55 C65 0.946 1_555 1_555
H56 C67 0.946 1_555 1_555
H57 C68 0.947 1_555 1_555
H58 C69 0.953 1_555 1_555
H59 C70 0.945 1_555 1_555
H60 C71 0.953 1_555 1_555
H61 C56 0.950 1_555 1_555
H62 C56 0.955 1_555 1_555
H63 C56 0.956 1_555 1_555
H64 C57 0.944 1_555 1_555
H65 C57 0.955 1_555 1_555
H66 C57 0.948 1_555 1_555
H67 C58 0.947 1_555 1_555
H68 C58 0.946 1_555 1_555
H69 C58 0.946 1_555 1_555
H70 C74 0.946 1_555 1_555
H71 C74 0.947 1_555 1_555
H72 C74 0.946 1_555 1_555
H73 C75 0.956 1_555 1_555
H74 C75 0.951 1_555 1_555
H75 C75 0.954 1_555 1_555
H76 C76 0.944 1_555 1_555
H77 C76 0.952 1_555 1_555
H78 C76 0.946 1_555 1_555
H79 C59 0.951 1_555 1_555
H80 C59 0.946 1_555 1_555
H81 C59 0.944 1_555 1_555
H82 C72 0.953 1_555 1_555
H83 C72 0.953 1_555 1_555
H84 C72 0.947 1_555 1_555
C6 C7 1.445 1_555 1_555
C8 C9 1.555 1_555 1_555
C11 C16 1.414 1_555 1_555
C15 C16 1.404 1_555 1_555
C26 C27 1.376 1_555 1_555
C32 C33 1.426 1_555 1_555
C44 C45 1.383 1_555 1_555
C46 C47 1.527 1_555 1_555
C49 C54 1.422 1_555 1_555
C53 C54 1.464 1_555 1_555
C64 C65 1.419 1_555 1_555
C70 C71 1.389 1_555 1_555
#END

data_CSD_CIF_PUSZUY
_audit_creation_date 1999-01-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD PUSZUY
_chemical_formula_sum 'C31 H26.5 Mn1 N4.5 O2'
_chemical_formula_moiety
;
C28 H22 Mn1 N3 O2,1.5(C2 H3 N1)
;
_journal_coden_Cambridge 9
_journal_volume 37
_journal_year 1998
_journal_page_first 3107
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"C.J.Chang"
"W.B.Connick"
"D.W.Low"
"M.W.Day"
"H.B.Gray"
_chemical_name_systematic
;
(N,N'-(1S,2S-(-)-Diphenyl)ethylene-bis(salicylideneaminato))-nitrido-manganese
(iv) acetonitrile solvate
;
_cell_volume   5416.708
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.35
_exptl_crystal_description 'rectangular'
_diffrn_ambient_temperature 160
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0504
_refine_ls_wR_factor_gt 0.0504
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 2'
_symmetry_Int_Tables_number 5
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 20.924(4)
_cell_length_b 18.197(5)
_cell_length_c 17.283(3)
_cell_angle_alpha 90
_cell_angle_beta 124.60(2)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.22
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
Mn1 Mn 0.3974(1) 0.3057(1) 0.3484(1)
O1 O 0.4692(2) 0.3699(2) 0.3454(2)
O2 O 0.4625(2) 0.2316(2) 0.3501(2)
N1 N 0.3232(2) 0.3095(2) 0.2509(2)
N2 N 0.3805(2) 0.3795(2) 0.4184(2)
N3 N 0.3621(2) 0.2393(2) 0.4055(2)
C1 C 0.3958(2) 0.4487(2) 0.4228(3)
C2 C 0.3713(2) 0.1692(2) 0.4142(3)
C3 C 0.3467(2) 0.3512(2) 0.4694(3)
C4 C 0.3091(2) 0.2772(2) 0.4241(3)
C5 C 0.4658(3) 0.4422(3) 0.3446(3)
C6 C 0.5014(2) 0.4808(3) 0.3084(3)
C7 C 0.5029(3) 0.5571(3) 0.3096(3)
C8 C 0.4689(3) 0.5975(3) 0.3456(3)
C9 C 0.4340(3) 0.5614(3) 0.3814(3)
C10 C 0.4301(3) 0.4831(2) 0.3805(3)
C11 C 0.4531(3) 0.1592(3) 0.3515(3)
C12 C 0.4865(3) 0.1123(3) 0.3184(3)
C13 C 0.4788(3) 0.0378(3) 0.3178(3)
C14 C 0.4391(3) 0.0046(3) 0.3520(3)
C15 C 0.4058(3) 0.0499(3) 0.3852(3)
C16 C 0.4115(2) 0.1264(3) 0.3845(3)
C17 C 0.2908(2) 0.4036(2) 0.4691(3)
C18 C 0.2269(2) 0.4306(2) 0.3836(3)
C19 C 0.1770(3) 0.4802(3) 0.3832(3)
C20 C 0.1887(3) 0.5045(3) 0.4662(3)
C21 C 0.2508(3) 0.4777(3) 0.5509(3)
C22 C 0.3018(3) 0.4270(3) 0.5518(3)
C23 C 0.2872(3) 0.2346(2) 0.4809(3)
C24 C 0.2122(3) 0.2058(3) 0.4368(3)
C25 C 0.1910(3) 0.1673(3) 0.4889(4)
C26 C 0.2418(3) 0.1586(3) 0.5839(4)
C27 C 0.3175(3) 0.1863(3) 0.6284(3)
C28 C 0.3391(3) 0.2241(3) 0.5773(3)
Mn2 Mn 0.0463(1) 0.3241(1) 0.1576(1)
O3 O 0.1039(2) 0.4001(2) 0.1465(2)
O4 O 0.1199(2) 0.2611(2) 0.1588(2)
N4 N 0.0685(2) 0.3193(2) 0.2588(2)
N5 N -0.0440(2) 0.3895(2) 0.1044(2)
N6 N -0.0358(2) 0.2497(2) 0.0885(2)
C29 C -0.0455(2) 0.4587(2) 0.0938(3)
C30 C -0.0243(3) 0.1808(2) 0.0829(3)
C31 C -0.1133(2) 0.3491(2) 0.0875(3)
C32 C -0.1173(2) 0.2773(2) 0.0377(3)
C33 C 0.0907(3) 0.4708(3) 0.1406(3)
C34 C 0.1517(3) 0.5194(3) 0.1601(3)
C35 C 0.1397(3) 0.5950(3) 0.1531(3)
C36 C 0.0698(3) 0.6262(3) 0.1271(3)
C37 C 0.0103(3) 0.5802(3) 0.1074(3)
C38 C 0.0195(3) 0.5032(2) 0.1144(3)
C39 C 0.1193(3) 0.1890(3) 0.1640(3)
C40 C 0.1895(3) 0.1496(3) 0.2033(3)
C41 C 0.1917(3) 0.0747(3) 0.2076(3)
C42 C 0.1243(3) 0.0334(3) 0.1711(3)
C43 C 0.0553(3) 0.0694(3) 0.1303(3)
C44 C 0.0505(3) 0.1469(3) 0.1268(3)
C45 C -0.1885(2) 0.3902(2) 0.0366(3)
C46 C -0.2172(3) 0.4175(3) 0.0874(3)
C47 C -0.2877(3) 0.4543(3) 0.0410(4)
C48 C -0.3286(3) 0.4664(3) -0.0544(4)
C49 C -0.3000(3) 0.4415(3) -0.1043(3)
C50 C -0.2299(3) 0.4047(2) -0.0591(3)
C51 C -0.1727(2) 0.2224(2) 0.0348(3)
C52 C -0.1582(2) 0.1911(2) 0.1177(3)
C53 C -0.2089(3) 0.1401(2) 0.1130(3)
C54 C -0.2752(3) 0.1197(3) 0.0270(3)
C55 C -0.2903(3) 0.1508(3) -0.0550(3)
C56 C -0.2394(3) 0.2021(2) -0.0515(3)
C57 C -0.2443(5) 0.3501(4) 0.2569(5)
N7 N -0.2202(3) 0.4044(3) 0.2961(4)
C58 C -0.2735(6) 0.2849(4) 0.2041(7)
C59 C 0.5042(4) 0.3213(4) 0.1604(5)
N8 N 0.5582(4) 0.3486(4) 0.1714(7)
C60 C 0.4367(3) 0.2894(3) 0.1463(4)
C61 C 0.0128(4) 0.3147(4) 0.4021(4)
N9 N -0.0490(4) 0.2927(3) 0.3461(4)
C62 C 0.0905(3) 0.3414(3) 0.4724(4)
H1 H 0.3834(2) 0.4785(2) 0.4563(3)
H2 H 0.3504(2) 0.1442(2) 0.4420(3)
H3 H 0.3895(2) 0.3421(2) 0.5351(3)
H4 H 0.2609(2) 0.2876(2) 0.3627(3)
H5 H 0.5242(2) 0.4564(3) 0.2833(3)
H6 H 0.5271(3) 0.5817(3) 0.2857(3)
H7 H 0.4701(3) 0.6486(3) 0.3454(3)
H8 H 0.4123(3) 0.5883(3) 0.4068(3)
H9 H 0.5145(3) 0.1326(3) 0.2971(3)
H10 H 0.5004(3) 0.0085(3) 0.2941(3)
H11 H 0.4350(3) -0.0462(3) 0.3526(3)
H12 H 0.3792(3) 0.0287(3) 0.4082(3)
H13 H 0.2181(2) 0.4150(2) 0.3270(3)
H14 H 0.1346(3) 0.4976(3) 0.3260(3)
H15 H 0.1551(3) 0.5386(3) 0.4651(3)
H16 H 0.2589(3) 0.4932(3) 0.6073(3)
H17 H 0.3436(3) 0.4090(3) 0.6090(3)
H18 H 0.1764(3) 0.2123(3) 0.3724(3)
H19 H 0.1414(3) 0.1473(3) 0.4585(4)
H20 H 0.2266(3) 0.1347(3) 0.6186(4)
H21 H 0.3534(3) 0.1791(3) 0.6927(3)
H22 H 0.3892(3) 0.2429(3) 0.6079(3)
H23 H -0.0923(2) 0.4826(2) 0.0710(2)
H24 H -0.0677(3) 0.1509(2) 0.0476(3)
H25 H -0.1015(2) 0.3356(2) 0.1494(3)
H26 H -0.1354(2) 0.2890(2) -0.0273(3)
H27 H 0.1995(3) 0.5005(3) 0.1774(3)
H28 H 0.1802(3) 0.6258(3) 0.1664(3)
H29 H 0.0634(3) 0.6769(3) 0.1231(3)
H30 H -0.0372(3) 0.6004(3) 0.0890(3)
H31 H 0.2354(3) 0.1754(3) 0.2267(3)
H32 H 0.2392(3) 0.0507(3) 0.2356(3)
H33 H 0.1264(3) -0.0176(3) 0.1746(3)
H34 H 0.0099(3) 0.0421(3) 0.1040(3)
H35 H -0.1889(3) 0.4109(3) 0.1523(3)
H36 H -0.3074(3) 0.4709(3) 0.0745(4)
H37 H -0.3756(3) 0.4914(3) -0.0853(4)
H38 H -0.3279(3) 0.4495(3) -0.1690(3)
H39 H -0.2104(3) 0.3894(2) -0.0932(3)
H40 H -0.1143(2) 0.2048(2) 0.1759(3)
H41 H -0.1986(3) 0.1191(2) 0.1682(3)
H42 H -0.3093(3) 0.0853(3) 0.0245(3)
H43 H -0.3348(3) 0.1374(3) -0.1128(3)
H44 H -0.2499(3) 0.2228(2) -0.1070(3)
H45 H -0.2896(6) 0.2522(4) 0.2337(7)
H46 H -0.2338(6) 0.2617(4) 0.2011(7)
H47 H -0.3172(6) 0.2962(4) 0.1415(7)
H48 H 0.4487(3) 0.2695(3) 0.2047(4)
H49 H 0.4184(3) 0.2509(3) 0.1003(4)
H50 H 0.3971(3) 0.3263(3) 0.1242(4)
H51 H 0.1198(3) 0.3034(3) 0.5178(4)
H52 H 0.0872(3) 0.3834(3) 0.5037(4)
H53 H 0.1157(3) 0.3551(3) 0.4423(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
Mn1 O1 1.927 1_555 1_555
O1 C5 1.317 1_555 1_555
O2 Mn1 1.905 1_555 1_555
N1 Mn1 1.511 1_555 1_555
N2 Mn1 1.969 1_555 1_555
N3 Mn1 1.951 1_555 1_555
C1 N2 1.291 1_555 1_555
C2 N3 1.286 1_555 1_555
C3 N2 1.500 1_555 1_555
C4 N3 1.488 1_555 1_555
C5 C6 1.403 1_555 1_555
C6 C7 1.389 1_555 1_555
C7 C8 1.392 1_555 1_555
C8 C9 1.364 1_555 1_555
C9 C10 1.427 1_555 1_555
C10 C1 1.427 1_555 1_555
C11 O2 1.334 1_555 1_555
C12 C11 1.414 1_555 1_555
C13 C12 1.365 1_555 1_555
C14 C13 1.401 1_555 1_555
C15 C14 1.396 1_555 1_555
C16 C2 1.438 1_555 1_555
C17 C3 1.507 1_555 1_555
C18 C17 1.403 1_555 1_555
C19 C18 1.377 1_555 1_555
C20 C19 1.384 1_555 1_555
C21 C20 1.382 1_555 1_555
C22 C17 1.380 1_555 1_555
C23 C4 1.512 1_555 1_555
C24 C23 1.400 1_555 1_555
C25 C24 1.397 1_555 1_555
C26 C25 1.367 1_555 1_555
C27 C26 1.404 1_555 1_555
C28 C23 1.392 1_555 1_555
Mn2 O3 1.914 1_555 1_555
O3 C33 1.308 1_555 1_555
O4 Mn2 1.911 1_555 1_555
N4 Mn2 1.536 1_555 1_555
N5 Mn2 1.964 1_555 1_555
N6 Mn2 1.970 1_555 1_555
C29 N5 1.270 1_555 1_555
C30 N6 1.291 1_555 1_555
C31 N5 1.499 1_555 1_555
C32 N6 1.494 1_555 1_555
C33 C34 1.427 1_555 1_555
C34 C35 1.391 1_555 1_555
C35 C36 1.385 1_555 1_555
C36 C37 1.373 1_555 1_555
C37 C38 1.410 1_555 1_555
C38 C29 1.443 1_555 1_555
C39 O4 1.316 1_555 1_555
C40 C39 1.414 1_555 1_555
C41 C40 1.364 1_555 1_555
C42 C41 1.393 1_555 1_555
C43 C42 1.362 1_555 1_555
C44 C30 1.434 1_555 1_555
C45 C31 1.496 1_555 1_555
C46 C45 1.406 1_555 1_555
C47 C46 1.387 1_555 1_555
C48 C47 1.377 1_555 1_555
C49 C48 1.376 1_555 1_555
C50 C45 1.389 1_555 1_555
C51 C32 1.509 1_555 1_555
C52 C51 1.406 1_555 1_555
C53 C52 1.377 1_555 1_555
C54 C53 1.389 1_555 1_555
C55 C54 1.386 1_555 1_555
C56 C51 1.395 1_555 1_555
C57 N7 1.141 1_555 1_555
C58 C57 1.407 1_555 1_555
C59 N8 1.147 1_555 1_555
C60 C59 1.414 1_555 1_555
C61 N9 1.161 1_555 1_555
C62 C61 1.453 1_555 1_555
H1 C1 0.931 1_555 1_555
H2 C2 0.931 1_555 1_555
H3 C3 0.982 1_555 1_555
H4 C4 0.982 1_555 1_555
H5 C6 0.921 1_555 1_555
H6 C7 0.930 1_555 1_555
H7 C8 0.930 1_555 1_555
H8 C9 0.930 1_555 1_555
H9 C12 0.927 1_555 1_555
H10 C13 0.931 1_555 1_555
H11 C14 0.929 1_555 1_555
H12 C15 0.932 1_555 1_555
H13 C18 0.931 1_555 1_555
H14 C19 0.932 1_555 1_555
H15 C20 0.930 1_555 1_555
H16 C21 0.933 1_555 1_555
H17 C22 0.931 1_555 1_555
H18 C24 0.931 1_555 1_555
H19 C25 0.931 1_555 1_555
H20 C26 0.931 1_555 1_555
H21 C27 0.932 1_555 1_555
H22 C28 0.931 1_555 1_555
H23 C29 0.930 1_555 1_555
H24 C30 0.929 1_555 1_555
H25 C31 0.983 1_555 1_555
H26 C32 0.984 1_555 1_555
H27 C34 0.932 1_555 1_555
H28 C35 0.929 1_555 1_555
H29 C36 0.929 1_555 1_555
H30 C37 0.930 1_555 1_555
H31 C40 0.930 1_555 1_555
H32 C41 0.931 1_555 1_555
H33 C42 0.929 1_555 1_555
H34 C43 0.930 1_555 1_555
H35 C46 0.932 1_555 1_555
H36 C47 0.931 1_555 1_555
H37 C48 0.929 1_555 1_555
H38 C49 0.933 1_555 1_555
H39 C50 0.930 1_555 1_555
H40 C52 0.932 1_555 1_555
H41 C53 0.932 1_555 1_555
H42 C54 0.932 1_555 1_555
H43 C55 0.932 1_555 1_555
H44 C56 0.933 1_555 1_555
H45 C58 0.962 1_555 1_555
H46 C58 0.959 1_555 1_555
H47 C58 0.962 1_555 1_555
H48 C60 0.962 1_555 1_555
H49 C60 0.961 1_555 1_555
H50 C60 0.961 1_555 1_555
H51 C62 0.961 1_555 1_555
H52 C62 0.961 1_555 1_555
H53 C62 0.960 1_555 1_555
C3 C4 1.532 1_555 1_555
C5 C10 1.422 1_555 1_555
C11 C16 1.415 1_555 1_555
C15 C16 1.398 1_555 1_555
C21 C22 1.404 1_555 1_555
C27 C28 1.382 1_555 1_555
C31 C32 1.540 1_555 1_555
C33 C38 1.416 1_555 1_555
C39 C44 1.422 1_555 1_555
C43 C44 1.413 1_555 1_555
C49 C50 1.382 1_555 1_555
C55 C56 1.391 1_555 1_555
#END

data_CSD_CIF_QETJUU
_audit_creation_date 2001-05-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QETJUU
_database_code_depnum_ccdc_archive 'CCDC 151626'
_chemical_formula_sum 'C18 H20 Mn1 N3 O3'
_chemical_formula_moiety
;
C17 H16 Mn1 N3 O2,C1 H4 O1
;
_journal_coden_Cambridge 241
_journal_year 2000
_journal_page_first 1156
_journal_name_full 'Chem.Lett. '
loop_
_publ_author_name
"M.Tsuchimoto"
"H.Iwamoto"
"M.Kojima"
"S.Ohba"
_chemical_name_systematic
;
(Nitrido)-(N,N'-propylenebis(salicylaldiminato))-manganese(v) methanol solvate
;
_cell_volume   1772.991
_exptl_crystal_colour 'dark green'
_exptl_crystal_density_diffrn 1.428
_exptl_crystal_description 'prism'
_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 0.0383
_refine_ls_wR_factor_gt 0.0383
_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 8.939(3)
_cell_length_b 15.944(1)
_cell_length_c 12.440(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 0.68
H 0.23
Mn 1.23
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
Mn1 Mn 1.00142(6) 0.25000 0.55004(4)
O1 O 0.8334(2) 0.1757(1) 0.5566(2)
O2 O 0.5654(4) 0.25000 0.4537(3)
N1 N 1.0605(4) 0.25000 0.4360(2)
N2 N 1.1306(2) 0.1587(1) 0.6100(2)
C1 C 0.8199(3) 0.0968(2) 0.5848(2)
C2 C 0.6775(3) 0.0593(2) 0.5782(2)
C3 C 0.6570(3) -0.0226(2) 0.6089(2)
C4 C 0.7747(4) -0.0703(2) 0.6467(2)
C5 C 0.9132(4) -0.0355(2) 0.6533(2)
C6 C 0.9388(3) 0.0490(2) 0.6238(2)
C7 C 1.0869(3) 0.0832(2) 0.6320(2)
C8 C 1.2939(3) 0.1713(2) 0.6174(3)
C9 C 1.3341(5) 0.25000 0.6777(3)
C10 C 0.6000(8) 0.25000 0.3516(5)
H1 H 0.601(3) 0.091(2) 0.552(2)
H2 H 0.561(3) -0.047(2) 0.604(2)
H3 H 0.753(3) -0.124(2) 0.666(3)
H4 H 0.996(3) -0.063(2) 0.674(2)
H5 H 1.160(3) 0.048(2) 0.654(2)
H6 H 1.341(3) 0.123(2) 0.649(2)
H7 H 1.335(3) 0.174(2) 0.545(2)
H8 H 1.291(4) 0.25000 0.747(3)
H9 H 1.433(5) 0.25000 0.690(4)
H10 H 0.645(7) 0.25000 0.485(5)
H11 H 0.65760 0.20080 0.33300
H12 H 0.50990 0.25000 0.30750
O1B O 0.8334(2) 0.3243(1) 0.5566(2)
C1B C 0.8199(3) 0.4032(2) 0.5848(2)
C2B C 0.6775(3) 0.4407(2) 0.5782(2)
C3B C 0.6570(3) 0.5226(2) 0.6089(2)
C4B C 0.7747(4) 0.5703(2) 0.6467(2)
C5B C 0.9132(4) 0.5355(2) 0.6533(2)
C6B C 0.9388(3) 0.4510(2) 0.6238(2)
C7B C 1.0869(3) 0.4168(2) 0.6320(2)
N2B N 1.1306(2) 0.3413(1) 0.6100(2)
C8B C 1.2939(3) 0.3287(2) 0.6174(3)
H6B H 1.341(3) 0.377(2) 0.649(2)
H7B H 1.335(3) 0.326(2) 0.545(2)
H5B H 1.160(3) 0.452(2) 0.654(2)
H4B H 0.996(3) 0.563(2) 0.674(2)
H3B H 0.753(3) 0.624(2) 0.666(3)
H2B H 0.561(3) 0.547(2) 0.604(2)
H1B H 0.601(3) 0.409(2) 0.552(2)
H11B H 0.65760 0.29920 0.33300
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
Mn1 O1 1.915 1_555 1_555
O1 C1 1.312 1_555 1_555
O2 C10 1.307 1_555 1_555
N1 Mn1 1.514 1_555 1_555
N2 Mn1 2.002 1_555 1_555
C1 C2 1.409 1_555 1_555
C2 C3 1.373 1_555 1_555
C3 C4 1.381 1_555 1_555
C4 C5 1.359 1_555 1_555
C5 C6 1.415 1_555 1_555
C6 C1 1.395 1_555 1_555
C7 N2 1.295 1_555 1_555
C8 N2 1.476 1_555 1_555
C9 C8 1.505 1_555 1_555
C10 H11 0.966 1_555 1_555
H1 C2 0.911 1_555 1_555
H2 C3 0.944 1_555 1_555
H3 C4 0.910 1_555 1_555
H4 C5 0.898 1_555 1_555
H5 C7 0.904 1_555 1_555
H6 C8 0.962 1_555 1_555
H7 C8 0.974 1_555 1_555
H8 C9 0.944 1_555 1_555
H9 C9 0.897 1_555 1_555
H10 O2 0.811 1_555 1_555
H12 C10 0.974 1_555 1_555
O1B Mn1 1.915 1_555 1_555
C1B O1B 1.312 1_555 1_555
C2B C1B 1.409 1_555 1_555
C3B C2B 1.373 1_555 1_555
C4B C3B 1.381 1_555 1_555
C5B C4B 1.359 1_555 1_555
C6B C1B 1.395 1_555 1_555
C7B C6B 1.435 1_555 1_555
N2B Mn1 2.002 1_555 1_555
C8B C9 1.505 1_555 1_555
H6B C8B 0.962 1_555 1_555
H7B C8B 0.974 1_555 1_555
H5B C7B 0.904 1_555 1_555
H4B C5B 0.898 1_555 1_555
H3B C4B 0.910 1_555 1_555
H2B C3B 0.944 1_555 1_555
H1B C2B 0.911 1_555 1_555
H11B C10 0.966 1_555 1_555
C6 C7 1.435 1_555 1_555
C5B C6B 1.415 1_555 1_555
C7B N2B 1.295 1_555 1_555
N2B C8B 1.476 1_555 1_555
#END

data_CSD_CIF_QINDAV
_audit_creation_date 2018-11-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QINDAV
_database_code_depnum_ccdc_archive 'CCDC 1843968'
_chemical_formula_sum 'C24 H26 Ba1 F6 Mn1 N3 O13 S2'
_chemical_formula_moiety
;
C23 H26 Ba1 F3 Mn1 N3 O10 S1 1+,C1 F3 O3 S1 1-
;
_journal_coden_Cambridge 179
_journal_volume 57
_journal_year 2018
_journal_page_first 14037
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"T.Chantarojsiri"
"A.H.Reath"
"Jenny Y.Yang"
_chemical_name_systematic
;
(μ-13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.1^8,12^]octacosa-1(27),2,6,8
(28),9,11,23,25-octaene-27,28-diolato)-aqua-nitrido-(trifluoromethanesulfonato
)-barium-manganese trifluoromethanesulfonate
;
_cell_volume   1599.708
_exptl_crystal_colour 'blue'
_exptl_crystal_density_diffrn 1.941
_exptl_crystal_description 'Irregular'
_exptl_crystal_preparation 'Re-crystallisation from solvent'
_diffrn_ambient_temperature 88
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0211
_refine_ls_wR_factor_gt 0.0211
_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 9.9412(10)
_cell_length_b 12.0008(12)
_cell_length_c 14.1872(14)
_cell_angle_alpha 81.754(1)
_cell_angle_beta 75.324(1)
_cell_angle_gamma 79.111(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Ba 2.15
F 0.64
Mn 1.61
N 0.68
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
C1 C 0.96156(19) 0.42639(16) 0.86276(13)
C2 C 1.02821(19) 0.52345(16) 0.85507(13)
C3 C 1.1489(2) 0.51624(17) 0.88830(14)
H1 H 1.19240 0.58180 0.88170
C4 C 1.2076(2) 0.41141(18) 0.93201(15)
H2 H 1.28990 0.40670 0.95580
C5 C 1.1460(2) 0.31631(17) 0.94009(14)
H3 H 1.18710 0.24550 0.96830
C6 C 1.0213(2) 0.32266(16) 0.90676(13)
C7 C 0.9622(2) 0.21995(16) 0.91546(13)
H4 H 1.01650 0.14990 0.93380
C8 C 0.7992(2) 0.10287(16) 0.90431(15)
H5 H 0.83210 0.05020 0.95720
H6 H 0.84120 0.06970 0.84140
C9 C 0.6400(2) 0.12115(17) 0.92421(15)
H7 H 0.60740 0.05450 0.90860
H8 H 0.59760 0.13280 0.99390
C10 C 0.5090(2) 0.22534(17) 0.81004(14)
H9 H 0.46850 0.15830 0.81600
C11 C 0.4634(2) 0.32055(17) 0.74570(14)
C12 C 0.3486(2) 0.31171(18) 0.70648(15)
H10 H 0.30800 0.24380 0.72180
C13 C 0.2957(2) 0.39975(19) 0.64687(16)
H11 H 0.21600 0.39470 0.62320
C14 C 0.3601(2) 0.49765(18) 0.62091(15)
H12 H 0.32470 0.55830 0.57840
C15 C 0.4745(2) 0.50717(16) 0.65641(14)
C16 C 0.52672(19) 0.42031(16) 0.72334(13)
C17 C 0.4746(2) 0.69986(17) 0.58170(15)
H13 H 0.38740 0.73180 0.62750
H14 H 0.44830 0.67890 0.52450
C18 C 0.5715(2) 0.78720(17) 0.54878(14)
H15 H 0.65360 0.75860 0.49740
H16 H 0.52140 0.85860 0.52090
C19 C 0.6905(2) 0.90591(16) 0.60937(15)
H17 H 0.62620 0.97590 0.59350
H18 H 0.77170 0.89470 0.55260
C20 C 0.7402(2) 0.91673(16) 0.69883(16)
H19 H 0.78030 0.98800 0.69030
H20 H 0.66010 0.91930 0.75700
C21 C 0.8945(2) 0.82305(17) 0.79799(15)
H21 H 0.81640 0.81690 0.85680
H22 H 0.92760 0.89660 0.79500
C22 C 1.0134(2) 0.72608(16) 0.80548(15)
H23 H 1.09140 0.73070 0.74640
H24 H 1.04990 0.72970 0.86360
C23 C 0.8750(2) 0.21464(17) 0.56739(15)
N1 N 0.84044(18) 0.21623(13) 0.90015(12)
N2 N 0.60070(18) 0.22382(14) 0.86024(12)
N3 N 0.61743(18) 0.38792(14) 0.96449(12)
O1 O 0.84910(14) 0.43891(11) 0.82524(10)
O2 O 0.63250(13) 0.43536(11) 0.75966(10)
O3 O 0.54541(14) 0.60026(11) 0.6298(1)
O4 O 0.61835(15) 0.80936(12) 0.63086(10)
O5 O 0.84527(15) 0.82010(11) 0.71223(10)
O6 O 0.95854(14) 0.62146(11) 0.81405(10)
O7 O 0.8725(2) 0.42587(14) 0.58162(14)
O8 O 1.09912(16) 0.31045(14) 0.51615(11)
O9 O 0.92762(16) 0.36574(14) 0.41774(11)
O10 O 0.57896(17) 0.69518(16) 0.84325(12)
F1 F 0.94393(16) 0.12517(12) 0.52113(12)
F2 F 0.87933(16) 0.18975(13) 0.66179(10)
F3 F 0.73988(14) 0.22825(13) 0.56417(11)
S1 S 0.95178(5) 0.34362(4) 0.51616(4)
Mn1 Mn 0.70205(3) 0.34653(2) 0.86643(2)
Ba1 Ba 0.78703(2) 0.60659(2) 0.68989(2)
H25 H 0.520(4) 0.730(3) 0.828(2)
H26 H 0.550(4) 0.656(3) 0.883(3)
C24 C 0.2302(2) 0.99972(18) 0.70138(16)
O11 O 0.32169(16) 0.81896(13) 0.80443(12)
O12 O 0.11023(15) 0.94256(13) 0.88003(11)
O13 O 0.33870(19) 1.00467(15) 0.84774(13)
F4 F 0.35402(15) 1.01232(14) 0.63965(11)
F5 F 0.15226(15) 1.10315(11) 0.70723(11)
F6 F 0.16648(18) 0.93704(13) 0.66085(10)
S2 S 0.25325(5) 0.93411(4) 0.82229(4)
C1A C 1.03844(19) 0.57361(16) 0.13724(13)
C2A C 0.97179(19) 0.47655(16) 0.14493(13)
C3A C 0.8511(2) 0.48376(17) 0.11170(14)
H1A H 0.80760 0.41820 0.11830
C4A C 0.7924(2) 0.58859(18) 0.06799(15)
H2A H 0.71010 0.59330 0.04420
C5A C 0.8540(2) 0.68369(17) 0.05991(14)
H3A H 0.81290 0.75450 0.03170
C6A C 0.9787(2) 0.67734(16) 0.09324(13)
C7A C 1.0378(2) 0.78005(16) 0.08454(13)
H4A H 0.98350 0.85010 0.06620
C8A C 1.2008(2) 0.89713(16) 0.09569(15)
H5A H 1.16790 0.94980 0.04280
H6A H 1.15880 0.93030 0.15860
C9A C 1.3600(2) 0.87885(17) 0.07579(15)
H7A H 1.39260 0.94550 0.09140
H8A H 1.40240 0.86720 0.00610
C10A C 1.4910(2) 0.77466(17) 0.18996(14)
H9A H 1.53150 0.84170 0.18400
C11A C 1.5366(2) 0.67945(17) 0.25430(14)
C12A C 1.6514(2) 0.68829(18) 0.29352(15)
H10A H 1.69200 0.75620 0.27820
C13A C 1.7043(2) 0.60025(19) 0.35313(16)
H11A H 1.78400 0.60530 0.37680
C14A C 1.6399(2) 0.50235(18) 0.37909(15)
H12A H 1.67530 0.44170 0.42160
C15A C 1.5255(2) 0.49283(16) 0.34359(14)
C16A C 1.47328(19) 0.57969(16) 0.27666(13)
C17A C 1.5254(2) 0.30014(17) 0.41830(15)
H13A H 1.61260 0.26820 0.37250
H14A H 1.55170 0.32110 0.47550
C18A C 1.4285(2) 0.21280(17) 0.45122(14)
H15A H 1.34640 0.24140 0.50260
H16A H 1.47860 0.14140 0.47910
C19A C 1.3095(2) 0.09409(16) 0.39063(15)
H17A H 1.37380 0.02410 0.40650
H18A H 1.22830 0.10530 0.44740
C20A C 1.2598(2) 0.08327(16) 0.30117(16)
H19A H 1.21970 0.01200 0.30970
H20A H 1.33990 0.08070 0.24300
C21A C 1.1055(2) 0.17695(17) 0.20201(15)
H21A H 1.18360 0.18310 0.14320
H22A H 1.07240 0.10340 0.20500
C22A C 0.9866(2) 0.27392(16) 0.19452(15)
H23A H 0.90860 0.26930 0.25360
H24A H 0.95010 0.27030 0.13640
C23A C 1.1250(2) 0.78536(17) 0.43261(15)
N1A N 1.15956(18) 0.78377(13) 0.09985(12)
N2A N 1.39930(18) 0.77618(14) 0.13976(12)
N3A N 1.38257(18) 0.61208(14) 0.03551(12)
O1A O 1.15090(14) 0.56109(11) 0.17476(10)
O2A O 1.36750(13) 0.56464(11) 0.24034(10)
O3A O 1.45459(14) 0.39974(11) 0.3702(1)
O4A O 1.38165(15) 0.19064(12) 0.36914(10)
O5A O 1.15473(15) 0.17990(11) 0.28777(10)
O6A O 1.04146(14) 0.37854(11) 0.18595(10)
O7A O 1.1275(2) 0.57413(14) 0.41838(14)
O8A O 0.90088(16) 0.68955(14) 0.48385(11)
O9A O 1.07238(16) 0.63426(14) 0.58226(11)
O10A O 1.42104(17) 0.30482(16) 0.15675(12)
F1A F 1.05607(16) 0.87483(12) 0.47887(12)
F2A F 1.12067(16) 0.81025(13) 0.33821(10)
F3A F 1.26012(14) 0.77175(13) 0.43583(11)
S1A S 1.04822(5) 0.65638(4) 0.48384(4)
Mn1A Mn 1.29795(3) 0.65347(2) 0.13357(2)
Ba1A Ba 1.21297(2) 0.39341(2) 0.31011(2)
H25A H 1.480(4) 0.270(3) 0.172(2)
H26A H 1.450(4) 0.344(3) 0.117(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
C1 C2 1.423 1_555 1_555
C2 C3 1.380 1_555 1_555
C3 H1 0.950 1_555 1_555
C4 C3 1.411 1_555 1_555
H2 C4 0.951 1_555 1_555
C5 C4 1.372 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.406 1_555 1_555
C7 C6 1.440 1_555 1_555
H4 C7 0.950 1_555 1_555
C8 H5 0.990 1_555 1_555
H6 C8 0.990 1_555 1_555
C9 C8 1.514 1_555 1_555
H7 C9 0.989 1_555 1_555
H8 C9 0.990 1_555 1_555
C10 H9 0.950 1_555 1_555
C11 C10 1.435 1_555 1_555
C12 C11 1.417 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 C12 1.366 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 C13 1.402 1_555 1_555
H12 C14 0.950 1_555 1_555
C15 C14 1.384 1_555 1_555
C16 C11 1.416 1_555 1_555
C17 H13 0.990 1_555 1_555
H14 C17 0.990 1_555 1_555
C18 C17 1.503 1_555 1_555
H15 C18 0.990 1_555 1_555
H16 C18 0.990 1_555 1_555
C19 H17 0.990 1_555 1_555
H18 C19 0.989 1_555 1_555
C20 C19 1.504 1_555 1_555
H19 C20 0.990 1_555 1_555
H20 C20 0.991 1_555 1_555
C21 H21 0.990 1_555 1_555
H22 C21 0.990 1_555 1_555
C22 C21 1.507 1_555 1_555
H23 C22 0.990 1_555 1_555
H24 C22 0.991 1_555 1_555
C23 F1 1.323 1_555 1_555
N1 C7 1.293 1_555 1_555
N2 C9 1.474 1_555 1_555
N3 Mn1 1.529 1_555 1_555
O1 C1 1.331 1_555 1_555
O2 C16 1.333 1_555 1_555
O3 C15 1.389 1_555 1_555
O4 C18 1.433 1_555 1_555
O5 C20 1.432 1_555 1_555
O6 C2 1.379 1_555 1_555
O7 S1 1.434 1_555 1_555
O8 S1 1.443 1_555 1_555
O9 S1 1.455 1_555 1_555
O10 Ba1 2.774 1_555 1_555
F2 C23 1.340 1_555 1_555
F3 C23 1.334 1_555 1_555
S1 C23 1.830 1_555 1_555
Mn1 N1 1.968 1_555 1_555
Ba1 O1 2.672 1_555 1_555
H25 O10 0.715 1_555 1_555
H26 O10 0.718 1_555 1_555
C24 F4 1.338 1_555 1_555
O11 S2 1.447 1_555 1_555
O12 S2 1.443 1_555 1_555
O13 S2 1.444 1_555 1_555
F5 C24 1.335 1_555 1_555
F6 C24 1.337 1_555 1_555
S2 C24 1.833 1_555 1_555
C1A C2A 1.423 1_555 1_555
C2A C3A 1.380 1_555 1_555
C3A H1A 0.950 1_555 1_555
C4A C3A 1.411 1_555 1_555
H2A C4A 0.951 1_555 1_555
C5A C4A 1.372 1_555 1_555
H3A C5A 0.950 1_555 1_555
C6A C1A 1.406 1_555 1_555
C7A C6A 1.440 1_555 1_555
H4A C7A 0.950 1_555 1_555
C8A H5A 0.990 1_555 1_555
H6A C8A 0.990 1_555 1_555
C9A C8A 1.514 1_555 1_555
H7A C9A 0.989 1_555 1_555
H8A C9A 0.990 1_555 1_555
C10A H9A 0.950 1_555 1_555
C11A C10A 1.435 1_555 1_555
C12A C11A 1.417 1_555 1_555
H10A C12A 0.950 1_555 1_555
C13A C12A 1.366 1_555 1_555
H11A C13A 0.950 1_555 1_555
C14A C13A 1.402 1_555 1_555
H12A C14A 0.950 1_555 1_555
C15A C14A 1.384 1_555 1_555
C16A C11A 1.416 1_555 1_555
C17A H13A 0.990 1_555 1_555
H14A C17A 0.990 1_555 1_555
C18A C17A 1.503 1_555 1_555
H15A C18A 0.990 1_555 1_555
H16A C18A 0.990 1_555 1_555
C19A H17A 0.990 1_555 1_555
H18A C19A 0.989 1_555 1_555
C20A C19A 1.504 1_555 1_555
H19A C20A 0.990 1_555 1_555
H20A C20A 0.991 1_555 1_555
C21A H21A 0.990 1_555 1_555
H22A C21A 0.990 1_555 1_555
C22A C21A 1.507 1_555 1_555
H23A C22A 0.990 1_555 1_555
H24A C22A 0.991 1_555 1_555
C23A F1A 1.323 1_555 1_555
N1A C7A 1.293 1_555 1_555
N2A C9A 1.474 1_555 1_555
N3A Mn1A 1.529 1_555 1_555
O1A C1A 1.331 1_555 1_555
O2A C16A 1.333 1_555 1_555
O3A C15A 1.389 1_555 1_555
O4A C18A 1.433 1_555 1_555
O5A C20A 1.432 1_555 1_555
O6A C2A 1.379 1_555 1_555
O7A S1A 1.434 1_555 1_555
O8A S1A 1.443 1_555 1_555
O9A S1A 1.455 1_555 1_555
O10A Ba1A 2.774 1_555 1_555
F2A C23A 1.340 1_555 1_555
F3A C23A 1.334 1_555 1_555
S1A C23A 1.830 1_555 1_555
Mn1A N1A 1.968 1_555 1_555
Ba1A O1A 2.672 1_555 1_555
H25A O10A 0.715 1_555 1_555
H26A O10A 0.718 1_555 1_555
C5 C6 1.420 1_555 1_555
C8 N1 1.482 1_555 1_555
C10 N2 1.287 1_555 1_555
C15 C16 1.421 1_555 1_555
C17 O3 1.443 1_555 1_555
C19 O4 1.432 1_555 1_555
C21 O5 1.429 1_555 1_555
C22 O6 1.439 1_555 1_555
N2 Mn1 1.958 1_555 1_555
O1 Mn1 1.924 1_555 1_555
O2 Mn1 1.923 1_555 1_555
O2 Ba1 2.720 1_555 1_555
O3 Ba1 2.762 1_555 1_555
O4 Ba1 2.832 1_555 1_555
O5 Ba1 2.808 1_555 1_555
O6 Ba1 2.787 1_555 1_555
O7 Ba1 2.717 1_555 1_555
C5A C6A 1.420 1_555 1_555
C8A N1A 1.482 1_555 1_555
C10A N2A 1.287 1_555 1_555
C15A C16A 1.421 1_555 1_555
C17A O3A 1.443 1_555 1_555
C19A O4A 1.432 1_555 1_555
C21A O5A 1.429 1_555 1_555
C22A O6A 1.439 1_555 1_555
N2A Mn1A 1.958 1_555 1_555
O1A Mn1A 1.924 1_555 1_555
O2A Mn1A 1.923 1_555 1_555
O2A Ba1A 2.720 1_555 1_555
O3A Ba1A 2.762 1_555 1_555
O4A Ba1A 2.832 1_555 1_555
O5A Ba1A 2.808 1_555 1_555
O6A Ba1A 2.787 1_555 1_555
O7A Ba1A 2.717 1_555 1_555
#END

data_CSD_CIF_QINDEZ
_audit_creation_date 2018-11-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QINDEZ
_database_code_depnum_ccdc_archive 'CCDC 1843969'
_chemical_formula_sum 'C23 H24 F3 K1 Mn1 N3 O9 S1'
_chemical_formula_moiety
;
C23 H24 F3 K1 Mn1 N3 O9 S1
;
_journal_coden_Cambridge 179
_journal_volume 57
_journal_year 2018
_journal_page_first 14037
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"T.Chantarojsiri"
"A.H.Reath"
"Jenny Y.Yang"
_chemical_name_systematic
;
[μ-13,16,19,22-tetraoxa-3,6-diazatricyclo[21.3.1.1^8,12^]octacosa-1(27),2,6,8
(28),9,11,23,25-octaene-27,28-diolato]-nitrido-(trifluoromethanesulfonato)-man
ganese-potassium
;
_cell_volume   2598.032
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.712
_exptl_crystal_description 'Irregular'
_exptl_crystal_preparation 'Re-crystallisation from solvent'
_diffrn_ambient_temperature 133
_refine_special_details
;
O5A and O5B disordered over two sites with occupancies 0.73:0.27.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0488
_refine_ls_wR_factor_gt 0.0488
_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 13.5251(15)
_cell_length_b 12.4806(13)
_cell_length_c 16.0138(17)
_cell_angle_alpha 90
_cell_angle_beta 106.031(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
F 0.64
K 2.03
Mn 1.61
N 0.68
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
Mn1 Mn 0.67919(3) 0.60586(3) 0.52666(2)
K1 K 0.74252(5) 0.38519(5) 0.38753(4)
S1 S 0.76032(5) 0.12770(6) 0.51318(4)
O1 O 0.77095(13) 0.48701(15) 0.53788(11)
O2 O 0.62191(13) 0.54346(14) 0.41358(10)
O3 O 0.60171(14) 0.48456(15) 0.25299(11)
O4 O 0.70954(16) 0.31064(15) 0.21889(15)
O5 O 0.92073(15) 0.37121(17) 0.51237(13)
O6 O 0.71452(17) 0.2015(2) 0.44348(15)
O7 O 0.84337(16) 0.0632(2) 0.50142(14)
O8 O 0.77507(18) 0.1719(2) 0.59885(14)
N1 N 0.70194(15) 0.61202(16) 0.65234(13)
N2 N 0.54214(16) 0.65565(17) 0.52852(13)
N3 N 0.73447(17) 0.70799(19) 0.51212(14)
F1 F 0.67954(16) -0.04099(17) 0.56821(12)
F2 F 0.63064(15) -0.02012(17) 0.42975(11)
F3 F 0.57154(14) 0.08309(16) 0.51208(15)
C1 C 0.84584(18) 0.46194(19) 0.60805(16)
C2 C 0.92713(19) 0.3968(2) 0.59665(17)
C3 C 1.0071(2) 0.3659(2) 0.66720(18)
H1 H 1.06030 0.32140 0.65850
C4 C 1.0099(2) 0.3999(2) 0.75116(17)
H2 H 1.06550 0.37900 0.79910
C5 C 0.93284(19) 0.4631(2) 0.76429(16)
H3 H 0.93480 0.48560 0.82140
C6 C 0.85006(18) 0.4952(2) 0.69298(15)
C7 C 0.77307(18) 0.5644(2) 0.71092(15)
H4 H 0.77490 0.57580 0.77000
C8 C 0.6320(2) 0.6876(2) 0.67905(16)
H5 H 0.65880 0.76160 0.68040
H6 H 0.62730 0.66920 0.73800
C9 C 0.5280(2) 0.6802(2) 0.61520(17)
H7 H 0.48710 0.62300 0.63280
H8 H 0.49080 0.74890 0.61310
C10 C 0.46295(18) 0.6664(2) 0.46230(16)
H9 H 0.40260 0.69640 0.47220
C11 C 0.45892(18) 0.6368(2) 0.37480(15)
C12 C 0.36991(18) 0.6659(2) 0.30873(16)
H10 H 0.31780 0.70760 0.32250
C13 C 0.35877(19) 0.6340(2) 0.22443(16)
H11 H 0.29940 0.65480 0.18000
C14 C 0.43428(19) 0.5711(2) 0.20374(16)
H12 H 0.42480 0.54700 0.14580
C15 C 0.52275(18) 0.54388(19) 0.26754(15)
C16 C 0.53779(17) 0.57644(19) 0.35540(15)
C17 C 0.5884(2) 0.4491(2) 0.16490(16)
H13 H 0.57090 0.51040 0.12430
H14 H 0.53220 0.39570 0.14840
C18 C 0.6882(2) 0.3998(2) 0.16136(18)
H15 H 0.68340 0.37610 0.10140
H16 H 0.74430 0.45320 0.17880
C19 C 0.7978(3) 0.2516(2) 0.2111(3)
H17 H 0.79430 0.24410 0.14880
H18 H 0.79600 0.17880 0.23520
C20 C 0.8977(2) 0.3048(2) 0.25763(18)
H19 H 0.95660 0.27170 0.24180
H20 H 0.89610 0.38250 0.24470
C21 C 0.9957(3) 0.3182(4) 0.4009(2)
H21 H 1.00920 0.39250 0.38540
H22 H 1.05050 0.27230 0.39000
C22 C 1.0046(2) 0.3152(2) 0.49453(19)
H23 H 1.00490 0.23990 0.51390
H24 H 1.07030 0.34870 0.52710
C23 C 0.6558(2) 0.0319(2) 0.50518(17)
O9 O 0.90300(19) 0.2860(2) 0.34601(16)
O10? O 0.9233(5) 0.3544(5) 0.3503(4)
Mn1B Mn 0.32081(3) 0.39414(3) 0.47334(2)
K1B K 0.25748(5) 0.61481(5) 0.61247(4)
S1B S 0.23968(5) 0.87230(6) 0.48682(4)
O1B O 0.22905(13) 0.51299(15) 0.46212(11)
O2B O 0.37809(13) 0.45654(14) 0.58642(10)
O3B O 0.39829(14) 0.51544(15) 0.74701(11)
O4B O 0.29046(16) 0.68936(15) 0.78111(15)
O5B O 0.07927(15) 0.62879(17) 0.48763(13)
O6B O 0.28548(17) 0.7985(2) 0.55652(15)
O7B O 0.15663(16) 0.9368(2) 0.49858(14)
O8B O 0.22493(18) 0.8281(2) 0.40115(14)
N1B N 0.29806(15) 0.38798(16) 0.34766(13)
N2B N 0.45786(16) 0.34435(17) 0.47148(13)
N3B N 0.26553(17) 0.29201(19) 0.48788(14)
F1B F 0.32046(16) 1.04099(17) 0.43179(12)
F2B F 0.36936(15) 1.02012(17) 0.57025(11)
F3B F 0.42846(14) 0.91691(16) 0.48792(15)
C1B C 0.15416(18) 0.53806(19) 0.39195(16)
C2B C 0.07287(19) 0.6032(2) 0.40335(17)
C3B C -0.0071(2) 0.6341(2) 0.33280(18)
H1B H -0.06030 0.67860 0.34150
C4B C -0.0099(2) 0.6001(2) 0.24884(17)
H2B H -0.06550 0.62100 0.20090
C5B C 0.06716(19) 0.5369(2) 0.23571(16)
H3B H 0.06520 0.51440 0.17860
C6B C 0.14994(18) 0.5048(2) 0.30702(15)
C7B C 0.22693(18) 0.4356(2) 0.28908(15)
H4B H 0.22510 0.42420 0.23000
C8B C 0.3680(2) 0.3124(2) 0.32095(16)
H5B H 0.34120 0.23840 0.31960
H6B H 0.37270 0.33080 0.26200
C9B C 0.4720(2) 0.3198(2) 0.38480(17)
H7B H 0.51290 0.37700 0.36720
H8B H 0.50920 0.25110 0.38690
C10B C 0.53705(18) 0.3336(2) 0.53770(16)
H9B H 0.59740 0.30360 0.52780
C11B C 0.54108(18) 0.3632(2) 0.62520(15)
C12B C 0.63009(18) 0.3341(2) 0.69127(16)
H10B H 0.68220 0.29240 0.67750
C13B C 0.64123(19) 0.3660(2) 0.77557(16)
H11B H 0.70060 0.34520 0.82000
C14B C 0.56572(19) 0.4289(2) 0.79626(16)
H12B H 0.57520 0.45300 0.85420
C15B C 0.47725(18) 0.45612(19) 0.73246(15)
C16B C 0.46221(17) 0.42356(19) 0.64460(15)
C17B C 0.4116(2) 0.5509(2) 0.83510(16)
H13B H 0.42910 0.48960 0.87570
H14B H 0.46780 0.60430 0.85160
C18B C 0.3118(2) 0.6002(2) 0.83864(18)
H15B H 0.31660 0.62390 0.89860
H16B H 0.25570 0.54680 0.82120
C19B C 0.2022(3) 0.7484(2) 0.7889(3)
H17B H 0.20570 0.75590 0.85120
H18B H 0.20400 0.82120 0.76480
C20B C 0.1023(2) 0.6952(2) 0.74237(18)
H19B H 0.04340 0.72830 0.75820
H20B H 0.10390 0.61750 0.75530
C21B C 0.0043(3) 0.6818(4) 0.5991(2)
H21B H -0.00920 0.60750 0.61460
H22B H -0.05050 0.72770 0.61000
C22B C -0.0046(2) 0.6848(2) 0.50547(19)
H23B H -0.00490 0.76010 0.48610
H24B H -0.07030 0.65130 0.47290
C23B C 0.3442(2) 0.9681(2) 0.49482(17)
O9B O 0.09700(19) 0.7140(2) 0.65399(16)
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
Mn1 O1 1.910 1_555 1_555
K1 O1 2.655 1_555 1_555
S1 O6 1.448 1_555 1_555
O1 C1 1.326 1_555 1_555
O2 Mn1 1.926 1_555 1_555
O3 K1 2.746 1_555 1_555
O4 K1 2.774 1_555 1_555
O5 K1 2.679 1_555 1_555
O6 K1 2.528 1_555 1_555
O7 S1 1.436 1_555 1_555
O8 S1 1.441 1_555 1_555
N1 Mn1 1.952 1_555 1_555
N2 Mn1 1.963 1_555 1_555
N3 Mn1 1.528 1_555 1_555
F1 C23 1.331 1_555 1_555
F2 C23 1.330 1_555 1_555
F3 C23 1.337 1_555 1_555
C1 C2 1.419 1_555 1_555
C2 O5 1.366 1_555 1_555
C3 C2 1.386 1_555 1_555
H1 C3 0.949 1_555 1_555
C4 C3 1.400 1_555 1_555
H2 C4 0.951 1_555 1_555
C5 C4 1.369 1_555 1_555
H3 C5 0.950 1_555 1_555
C6 C1 1.408 1_555 1_555
C7 N1 1.289 1_555 1_555
H4 C7 0.950 1_555 1_555
C8 N1 1.480 1_555 1_555
H5 C8 0.990 1_555 1_555
H6 C8 0.990 1_555 1_555
C9 N2 1.485 1_555 1_555
H7 C9 0.991 1_555 1_555
H8 C9 0.990 1_555 1_555
C10 N2 1.289 1_555 1_555
H9 C10 0.950 1_555 1_555
C11 C10 1.435 1_555 1_555
C12 C11 1.413 1_555 1_555
H10 C12 0.950 1_555 1_555
C13 C12 1.375 1_555 1_555
H11 C13 0.950 1_555 1_555
C14 C13 1.399 1_555 1_555
H12 C14 0.950 1_555 1_555
C15 O3 1.371 1_555 1_555
C16 O2 1.322 1_555 1_555
C17 O3 1.442 1_555 1_555
H13 C17 0.989 1_555 1_555
H14 C17 0.990 1_555 1_555
C18 O4 1.422 1_555 1_555
H15 C18 0.990 1_555 1_555
H16 C18 0.990 1_555 1_555
C19 O4 1.437 1_555 1_555
H17 C19 0.990 1_555 1_555
H18 C19 0.990 1_555 1_555
C20 C19 1.505 1_555 1_555
H19 C20 0.990 1_555 1_555
H20 C20 0.991 1_555 1_555
C21 H21 0.990 1_555 1_555
H22 C21 0.990 1_555 1_555
C22 O5 1.427 1_555 1_555
H23 C22 0.989 1_555 1_555
H24 C22 0.990 1_555 1_555
C23 S1 1.829 1_555 1_555
O9 K1 2.735 1_555 1_555
Mn1B O1B 1.910 1_555 1_555
K1B O1B 2.655 1_555 1_555
S1B O6B 1.448 1_555 1_555
O1B C1B 1.326 1_555 1_555
O2B Mn1B 1.926 1_555 1_555
O3B K1B 2.746 1_555 1_555
O4B K1B 2.774 1_555 1_555
O5B K1B 2.679 1_555 1_555
O6B K1B 2.528 1_555 1_555
O7B S1B 1.436 1_555 1_555
O8B S1B 1.441 1_555 1_555
N1B Mn1B 1.952 1_555 1_555
N2B Mn1B 1.963 1_555 1_555
N3B Mn1B 1.528 1_555 1_555
F1B C23B 1.331 1_555 1_555
F2B C23B 1.330 1_555 1_555
F3B C23B 1.337 1_555 1_555
C1B C2B 1.419 1_555 1_555
C2B O5B 1.366 1_555 1_555
C3B C2B 1.386 1_555 1_555
H1B C3B 0.949 1_555 1_555
C4B C3B 1.400 1_555 1_555
H2B C4B 0.951 1_555 1_555
C5B C4B 1.369 1_555 1_555
H3B C5B 0.950 1_555 1_555
C6B C1B 1.408 1_555 1_555
C7B N1B 1.289 1_555 1_555
H4B C7B 0.950 1_555 1_555
C8B N1B 1.480 1_555 1_555
H5B C8B 0.990 1_555 1_555
H6B C8B 0.990 1_555 1_555
C9B N2B 1.485 1_555 1_555
H7B C9B 0.991 1_555 1_555
H8B C9B 0.990 1_555 1_555
C10B N2B 1.289 1_555 1_555
H9B C10B 0.950 1_555 1_555
C11B C10B 1.435 1_555 1_555
C12B C11B 1.413 1_555 1_555
H10B C12B 0.950 1_555 1_555
C13B C12B 1.375 1_555 1_555
H11B C13B 0.950 1_555 1_555
C14B C13B 1.399 1_555 1_555
H12B C14B 0.950 1_555 1_555
C15B O3B 1.371 1_555 1_555
C16B O2B 1.322 1_555 1_555
C17B O3B 1.442 1_555 1_555
H13B C17B 0.989 1_555 1_555
H14B C17B 0.990 1_555 1_555
C18B O4B 1.422 1_555 1_555
H15B C18B 0.990 1_555 1_555
H16B C18B 0.990 1_555 1_555
C19B O4B 1.437 1_555 1_555
H17B C19B 0.990 1_555 1_555
H18B C19B 0.990 1_555 1_555
C20B C19B 1.505 1_555 1_555
H19B C20B 0.990 1_555 1_555
H20B C20B 0.991 1_555 1_555
C21B H21B 0.990 1_555 1_555
H22B C21B 0.990 1_555 1_555
C22B O5B 1.427 1_555 1_555
H23B C22B 0.989 1_555 1_555
H24B C22B 0.990 1_555 1_555
C23B S1B 1.829 1_555 1_555
O9B K1B 2.735 1_555 1_555
K1 O2 2.667 1_555 1_555
C5 C6 1.418 1_555 1_555
C6 C7 1.442 1_555 1_555
C8 C9 1.496 1_555 1_555
C11 C16 1.409 1_555 1_555
C14 C15 1.384 1_555 1_555
C15 C16 1.424 1_555 1_555
C17 C18 1.499 1_555 1_555
C20 O9 1.417 1_555 1_555
C21 C22 1.471 1_555 1_555
C21 O9 1.377 1_555 1_555
K1B O2B 2.667 1_555 1_555
C5B C6B 1.418 1_555 1_555
C6B C7B 1.442 1_555 1_555
C8B C9B 1.496 1_555 1_555
C11B C16B 1.409 1_555 1_555
C14B C15B 1.384 1_555 1_555
C15B C16B 1.424 1_555 1_555
C17B C18B 1.499 1_555 1_555
C20B O9B 1.417 1_555 1_555
C21B C22B 1.471 1_555 1_555
C21B O9B 1.377 1_555 1_555
#END

data_CSD_CIF_RIRXOF
_audit_creation_date 1997-11-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RIRXOF
_database_code_depnum_ccdc_archive 'CCDC 100226'
_chemical_formula_sum 'C20 H24 Mn1 N3 O4'
_chemical_formula_moiety
;
C20 H24 Mn1 N3 O4
;
_journal_coden_Cambridge 179
_journal_volume 36
_journal_year 1997
_journal_page_first 1645
_journal_name_full 'Angew.Chem.,Int.Ed. '
loop_
_publ_author_name
"J.Du Bois"
"C.T.Tomooka"
"J.Hong"
"E.M.Carreira"
"M.W.Day"
_chemical_name_systematic
;
bis(3-Methoxy-N-ethylsalicylimino)-nitrido-manganese(v)
;
_cell_volume   3997.906
_exptl_crystal_colour 'pale brown'
_exptl_crystal_density_diffrn 1.413
_diffrn_ambient_temperature 163
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0218
_refine_ls_wR_factor_gt 0.0218
_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,-y,z
3 1/4+x,1/4-y,1/4+z
4 1/4-x,1/4+y,1/4+z
5 x,1/2+y,1/2+z
6 -x,1/2-y,1/2+z
7 1/4+x,-1/4-y,-1/4+z
8 1/4-x,-1/4+y,-1/4+z
9 1/2+x,y,1/2+z
10 1/2-x,-y,1/2+z
11 -1/4+x,1/4-y,-1/4+z
12 -1/4-x,1/4+y,-1/4+z
13 1/2+x,1/2+y,z
14 1/2-x,1/2-y,z
15 -1/4+x,-1/4-y,1/4+z
16 -1/4-x,-1/4+y,1/4+z
_cell_length_a 14.693(2)
_cell_length_b 23.268(2)
_cell_length_c 11.694(1)
_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
Mn 1.26
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
Mn1 Mn 0.00000 0.00000 0.83405(4)
N1 N 0.00000 0.00000 0.9660(3)
N2 N 0.03872(14) -0.08286(9) 0.8146(2)
O1 O -0.11433(11) -0.01701(8) 0.7729(2)
O2 O -0.28947(13) -0.01234(9) 0.7421(2)
C1 C -0.0168(2) -0.12454(11) 0.7983(2)
C2 C -0.1143(2) -0.12019(11) 0.7840(2)
C3 C -0.1653(2) -0.17131(11) 0.7808(3)
C4 C -0.2579(2) -0.16936(14) 0.7654(3)
C5 C -0.3017(2) -0.11661(13) 0.7518(3)
C6 C -0.2529(2) -0.06592(12) 0.7543(2)
C7 C -0.1573(2) -0.06678(11) 0.7717(2)
C8 C 0.1363(2) -0.09846(12) 0.8258(3)
C9 C 0.1715(2) -0.0871(2) 0.9448(3)
C10 C -0.3858(2) -0.0078(2) 0.7361(3)
H1 H 0.0051(17) -0.1667(13) 0.7929(26)
H2 H -0.1374(21) -0.2070(13) 0.7914(28)
H3 H -0.2907(23) -0.2050(14) 0.7635(31)
H4 H -0.3676(26) -0.1112(16) 0.7432(30)
H5 H 0.1710(21) -0.0770(13) 0.7752(29)
H6 H 0.1432(20) -0.1381(14) 0.8058(27)
H7 H 0.1382(27) -0.1119(18) 1.0097(41)
H8 H 0.1684(26) -0.0456(17) 0.9626(35)
H9 H 0.2256(31) -0.0984(18) 0.9514(41)
H10 H -0.4172(24) -0.0237(14) 0.8068(33)
H11 H -0.4083(22) -0.0275(13) 0.6685(30)
H12 H -0.4007(22) 0.0324(16) 0.7356(30)
N2A N -0.03872(14) 0.08286(9) 0.8146(2)
C1A C 0.0168(2) 0.12454(11) 0.7983(2)
C2A C 0.1143(2) 0.12019(11) 0.7840(2)
C3A C 0.1653(2) 0.17131(11) 0.7808(3)
C4A C 0.2579(2) 0.16936(14) 0.7654(3)
C5A C 0.3017(2) 0.11661(13) 0.7518(3)
C6A C 0.2529(2) 0.06592(12) 0.7543(2)
O2A O 0.28947(13) 0.01234(9) 0.7421(2)
C10A C 0.3858(2) 0.0078(2) 0.7361(3)
H10A H 0.4172(24) 0.0237(14) 0.8068(33)
H11A H 0.4083(22) 0.0275(13) 0.6685(30)
H12A H 0.4007(22) -0.0324(16) 0.7356(30)
C7A C 0.1573(2) 0.06678(11) 0.7717(2)
O1A O 0.11433(11) 0.01701(8) 0.7729(2)
H4A H 0.3676(26) 0.1112(16) 0.7432(30)
H3A H 0.2907(23) 0.2050(14) 0.7635(31)
H2A H 0.1374(21) 0.2070(13) 0.7914(28)
H1A H -0.0051(17) 0.1667(13) 0.7929(26)
C8A C -0.1363(2) 0.09846(12) 0.8258(3)
C9A C -0.1715(2) 0.0871(2) 0.9448(3)
H7A H -0.1382(27) 0.1119(18) 1.0097(41)
H8A H -0.1684(26) 0.0456(17) 0.9626(35)
H9A H -0.2256(31) 0.0984(18) 0.9514(41)
H5A H -0.1710(21) 0.0770(13) 0.7752(29)
H6A H -0.1432(20) 0.1381(14) 0.8058(27)
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
Mn1 N1 1.543 1_555 1_555
N2 Mn1 2.023 1_555 1_555
O1 Mn1 1.868 1_555 1_555
O2 C6 1.365 1_555 1_555
C1 N2 1.282 1_555 1_555
C2 C1 1.446 1_555 1_555
C3 C2 1.406 1_555 1_555
C4 C3 1.373 1_555 1_555
C5 C4 1.395 1_555 1_555
C6 C5 1.381 1_555 1_555
C7 O1 1.319 1_555 1_555
C8 N2 1.485 1_555 1_555
C9 C8 1.508 1_555 1_555
C10 O2 1.421 1_555 1_555
H1 C1 1.034 1_555 1_555
H2 C3 0.934 1_555 1_555
H3 C4 0.959 1_555 1_555
H4 C5 0.982 1_555 1_555
H5 C8 0.927 1_555 1_555
H6 C8 0.957 1_555 1_555
H7 C9 1.072 1_555 1_555
H8 C9 0.989 1_555 1_555
H9 C9 0.841 1_555 1_555
H10 C10 1.016 1_555 1_555
H11 C10 0.972 1_555 1_555
H12 C10 0.961 1_555 1_555
N2A Mn1 2.023 1_555 1_555
C1A N2A 1.282 1_555 1_555
C2A C1A 1.446 1_555 1_555
C3A C2A 1.406 1_555 1_555
C4A C3A 1.373 1_555 1_555
C5A C4A 1.395 1_555 1_555
C6A C5A 1.381 1_555 1_555
O2A C6A 1.365 1_555 1_555
C10A O2A 1.421 1_555 1_555
H10A C10A 1.016 1_555 1_555
H11A C10A 0.972 1_555 1_555
H12A C10A 0.961 1_555 1_555
C7A C2A 1.402 1_555 1_555
O1A Mn1 1.868 1_555 1_555
H4A C5A 0.982 1_555 1_555
H3A C4A 0.959 1_555 1_555
H2A C3A 0.934 1_555 1_555
H1A C1A 1.034 1_555 1_555
C8A N2A 1.485 1_555 1_555
C9A C8A 1.508 1_555 1_555
H7A C9A 1.072 1_555 1_555
H8A C9A 0.989 1_555 1_555
H9A C9A 0.841 1_555 1_555
H5A C8A 0.927 1_555 1_555
H6A C8A 0.957 1_555 1_555
C2 C7 1.402 1_555 1_555
C6 C7 1.419 1_555 1_555
C6A C7A 1.419 1_555 1_555
C7A O1A 1.319 1_555 1_555
#END

data_CSD_CIF_TISMIU
_audit_creation_date 2019-02-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TISMIU
_database_code_depnum_ccdc_archive 'CCDC 1853058'
_chemical_formula_sum 'C81 H55.5 B1 F21.5 Mn1 N9 O8'
_chemical_formula_moiety
;
C48 H48 Mn1 N9 O8 1+,C24 B1 F20 1-,1.5(C6 H5 F1)
;
_journal_coden_Cambridge 4
_journal_volume 141
_journal_year 2019
_journal_page_first 2604
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Camden Hunt"
"M.Peterson"
"C.Anderson"
"Tieyan Chang"
"Guang Wu"
"S.Scheiner"
"G.Menard"
_chemical_name_systematic
;
nitrido-(1,4,8,11,15,18,22,25-octaethoxyphthalocyaninato)-manganese 
tetrakis(pentafluorophenyl)borate fluorobenzene solvate
;
_cell_volume   3587.459
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.62
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
_refine_special_details
;
C73,F23 and F24 disordered over two sites with occupancies 0.7,0.6667:0.3333; 
F22 disordered by symmetry over two configurations with occupancy 0.5.
;
#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
_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 12.448(6)
_cell_length_b 16.428(8)
_cell_length_c 19.623(10)
_cell_angle_alpha 72.870(11)
_cell_angle_beta 78.954(12)
_cell_angle_gamma 70.115(9)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
B 0.83
F 0.64
Mn 1.61
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
Mn1 Mn 0.84413(8) 0.12325(6) 0.42679(6)
O1 O 0.8214(3) -0.0523(2) 0.7428(2)
O2 O 0.6245(3) -0.1108(2) 0.6616(2)
O3 O 1.1097(3) 0.3153(3) 0.1855(2)
O4 O 0.7112(3) -0.0024(3) 0.2004(2)
O5 O 0.5822(3) -0.0959(3) 0.3811(2)
O6 O 1.1923(3) 0.2888(3) 0.4606(2)
O7 O 1.0894(3) 0.1762(3) 0.6336(2)
O8 O 0.8988(4) 0.2796(3) 0.1084(2)
N1 N 0.7299(4) 0.0154(3) 0.3485(3)
N2 N 0.7791(4) 0.0229(3) 0.4600(3)
N3 N 1.0332(4) 0.1756(3) 0.4997(3)
N4 N 0.9687(4) 0.1794(3) 0.3888(3)
N5 N 0.9490(4) 0.2190(3) 0.2619(3)
N6 N 0.9007(4) 0.0874(3) 0.5212(3)
N7 N 0.7388(4) 0.2033(3) 0.4334(3)
N8 N 0.8423(4) 0.1160(3) 0.3283(3)
N9 N 0.7859(4) -0.0088(3) 0.5883(3)
C1 C 0.9691(5) 0.1239(4) 0.5414(4)
C2 C 0.7843(5) 0.0721(4) 0.3065(4)
C3 C 1.0833(5) 0.2602(4) 0.3116(4)
C4 C 0.8575(5) 0.0382(4) 0.5831(4)
C5 C 1.0333(5) 0.1983(4) 0.4285(4)
C6 C 0.7503(5) -0.0162(4) 0.5320(4)
C7 C 1.1785(5) 0.2918(4) 0.3931(4)
C8 C 0.9008(5) 0.0420(4) 0.6451(3)
C9 C 0.6125(5) -0.1106(4) 0.5955(4)
C10 C 0.6608(5) -0.0637(4) 0.4663(4)
C11 C 1.0238(5) 0.1206(4) 0.6631(3)
C12 C 0.9957(5) 0.2174(4) 0.3177(4)
C13 C 0.8383(5) 0.1677(4) 0.2050(4)
C14 C 0.5890(5) -0.1024(4) 0.4506(4)
C15 C 1.2354(5) 0.3355(4) 0.3318(4)
H1 H 1.29090 0.36000 0.33780
C16 C 0.5391(5) -0.1485(4) 0.5784(4)
H2 H 0.49520 -0.17800 0.61650
C17 C 0.8178(5) 0.1820(4) 0.0847(4)
H3 H 0.82580 0.21140 0.03530
C18 C 0.8853(5) 0.0047(4) 0.7193(4)
C19 C 0.7846(5) 0.0987(4) 0.2286(4)
C20 C 0.7717(5) 0.1111(4) 0.1057(4)
H4 H 0.75130 0.09160 0.07030
C21 C 0.6745(5) -0.0668(4) 0.5363(4)
C22 C 0.8516(5) 0.2103(4) 0.1334(4)
C23 C 1.1361(5) 0.3081(4) 0.2503(4)
C24 C 0.9698(5) 0.0990(4) 0.6184(3)
C25 C 0.7550(5) 0.0676(4) 0.1787(4)
C26 C 0.7273(5) -0.0058(4) 0.4198(4)
C27 C 0.5269(5) -0.1453(4) 0.5083(4)
H5 H 0.47610 -0.17250 0.49990
C28 C 0.8181(5) -0.0974(4) 0.8192(3)
H6 H 0.89550 -0.11440 0.83480
H7 H 0.79800 -0.15290 0.82660
C29 C 0.5010(5) -0.1296(4) 0.3657(4)
H8 H 0.42180 -0.09270 0.37730
H9 H 0.51080 -0.19200 0.39400
C30 C 1.0065(5) 0.0839(4) 0.7374(3)
H10 H 1.04140 0.09810 0.76960
C31 C 1.2143(5) 0.3442(4) 0.2638(4)
H11 H 1.25410 0.37570 0.22440
C32 C 0.8798(5) 0.1711(4) 0.2681(4)
C33 C 1.1540(5) 0.1912(4) 0.6803(4)
H12 H 1.22220 0.20700 0.65200
H13 H 1.18120 0.13540 0.71760
C34 C 0.9395(5) 0.0279(4) 0.7636(4)
H14 H 0.92960 0.00390 0.81390
C35 C 1.1053(5) 0.2506(4) 0.3808(4)
C36 C 0.5734(5) -0.1377(4) 0.7868(3)
H15 H 0.64560 -0.18480 0.79850
H16 H 0.51250 -0.14750 0.82520
H17 H 0.58280 -0.07940 0.78200
C37 C 0.5418(5) -0.1401(4) 0.7177(3)
H18 H 0.54450 -0.20150 0.71900
H19 H 0.46320 -0.09990 0.70910
C38 C 0.7324(5) -0.0399(4) 0.8654(3)
H20 H 0.75970 0.00940 0.86550
H21 H 0.72440 -0.07630 0.91450
H22 H 0.65780 -0.01580 0.84600
C39 C 1.1708(6) 0.3611(4) 0.1242(4)
H23 H 1.25460 0.33150 0.12450
H24 H 1.15460 0.42390 0.12580
C40 C 1.0828(5) 0.2645(4) 0.7153(4)
H25 H 1.04940 0.31810 0.67850
H26 H 1.13110 0.27780 0.74190
H27 H 1.02100 0.24560 0.74830
C41 C 0.7260(6) -0.0547(4) 0.1489(4)
H28 H 0.73790 -0.11810 0.17510
H29 H 0.79600 -0.05090 0.11590
C42 C 0.8390(6) 0.3586(4) 0.1352(4)
H30 H 0.89490 0.37940 0.15000
H31 H 0.78470 0.34430 0.17760
C43 C 0.6268(6) -0.0249(5) 0.1058(4)
H32 H 0.55770 -0.03120 0.13780
H33 H 0.64310 -0.06170 0.07160
H34 H 0.61430 0.03790 0.07970
C44 C 1.1312(6) 0.3580(5) 0.0583(4)
H35 H 1.14050 0.29590 0.05960
H36 H 1.17690 0.38310 0.01600
H37 H 1.05000 0.39310 0.05590
C45 C 0.7755(6) 0.4299(5) 0.0773(4)
H38 H 0.82990 0.44420 0.03590
H39 H 0.73450 0.48350 0.09490
H40 H 0.72020 0.40900 0.06320
C46 C 1.2452(7) 0.3544(5) 0.4655(4)
H41 H 1.32810 0.33570 0.44880
H42 H 1.20900 0.41350 0.43430
C47 C 0.5240(6) -0.1250(5) 0.2869(4)
H43 H 0.52950 -0.06570 0.26030
H44 H 0.46110 -0.13610 0.27130
H45 H 0.59630 -0.17050 0.27770
C48 C 1.2307(7) 0.3609(5) 0.5382(4)
H46 H 1.14970 0.37050 0.55700
H47 H 1.25470 0.41110 0.53990
H48 H 1.27770 0.30540 0.56750
F1 F 0.8086(3) 0.4458(2) 0.71149(19)
F2 F 0.6951(3) 0.2034(2) 0.62673(19)
F3 F 0.6357(3) 0.2158(2) 0.76042(19)
F4 F 0.4642(3) 0.3740(2) 0.7627(2)
F5 F 0.6469(3) 0.4266(2) 0.9446(2)
F6 F 0.7777(3) 0.1622(2) 0.8696(2)
F7 F 0.8782(3) 0.4245(2) 0.5788(2)
F8 F 0.5641(3) 0.5138(2) 0.7031(2)
F9 F 0.8149(3) 0.3071(2) 0.5329(2)
F10 F 1.1008(3) 0.1666(2) 0.9549(2)
F11 F 0.8380(3) 0.4366(2) 0.8552(2)
F12 F 0.6407(3) 0.2486(2) 0.97892(19)
F13 F 0.9745(3) 0.0751(2) 0.9274(2)
F14 F 1.0296(3) 0.3485(2) 0.9156(2)
F15 F 0.2896(3) 0.2149(2) 0.9648(2)
F16 F 0.2935(3) 0.3056(2) 0.8245(2)
F17 F 0.4339(3) 0.7199(2) 0.8438(2)
F18 F 0.5434(3) 0.5931(2) 0.9553(2)
F19 F 0.4631(3) 0.1921(2) 1.0411(2)
F20 F 0.4478(3) 0.6762(2) 0.7184(2)
C49 C 0.7112(5) 0.3365(4) 0.7425(3)
C50 C 0.8375(6) 0.2127(4) 0.8801(4)
C51 C 0.4994(5) 0.6140(4) 0.7751(4)
C52 C 0.8646(6) 0.3463(4) 0.8731(4)
C53 C 0.7248(5) 0.2630(4) 0.6490(4)
C54 C 0.5647(5) 0.3122(4) 0.8659(4)
C55 C 0.8140(5) 0.3743(4) 0.6237(4)
C56 C 0.7770(5) 0.3846(4) 0.6925(4)
C57 C 0.6923(5) 0.2725(4) 0.7173(4)
C58 C 0.9391(6) 0.1653(4) 0.9105(4)
C59 C 0.7857(5) 0.3152(4) 0.6008(4)
C60 C 1.0035(5) 0.2116(5) 0.9228(4)
C61 C 0.5598(5) 0.5284(5) 0.7694(4)
C62 C 0.4690(6) 0.3273(4) 0.8324(4)
C63 C 0.6144(5) 0.4600(4) 0.8233(4)
C64 C 0.3790(6) 0.2933(4) 0.8629(4)
C65 C 0.9661(6) 0.3025(5) 0.9033(4)
C66 C 0.7934(5) 0.3043(4) 0.8614(4)
C67 C 0.3759(6) 0.2479(4) 0.9340(4)
C68 C 0.4651(6) 0.2350(4) 0.9710(4)
C69 C 0.6015(5) 0.4870(5) 0.8863(4)
C70 C 0.5437(6) 0.5729(5) 0.8927(4)
C71 C 0.5571(5) 0.2659(4) 0.9375(4)
C72 C 0.4918(6) 0.6369(5) 0.8378(4)
B1 B 0.6718(6) 0.3531(5) 0.8235(4)
C73 C 0.1095(5) 0.5653(4) 0.6128(3)
H49 H 0.09300 0.58550 0.56420
C74 C 0.1943(5) 0.5855(4) 0.6329(4)
H50 H 0.23570 0.62160 0.59920
C75 C 0.0721(6) 0.4865(4) 0.7317(3)
H51 H 0.02900 0.45250 0.76640
C76 C 0.0487(5) 0.5159(4) 0.6625(3)
H52 H -0.01060 0.50210 0.64850
C77 C 0.1579(6) 0.5061(4) 0.7511(3)
C78 C 0.2181(7) 0.5537(6) 0.7012(4)
F21 F 0.2935(8) 0.5744(6) 0.7210(5)
C79 C 0.4846(6) 0.5520(6) 0.5486(5)
H53 H 0.47400 0.58930 0.57980
C80 C 0.4988(7) 0.4633(7) 0.5739(5)
H54 H 0.49860 0.43560 0.62380
C81 C 0.5137(8) 0.4146(7) 0.5245(7)
F22 F 0.5215(11) 0.3395(9) 0.5440(8)
F23? F 0.2057(19) 0.4869(16) 0.8101(9)
C79A C 0.5154(6) 0.4480(6) 0.4514(5)
H53A H 0.52600 0.41070 0.42020
C80A C 0.5012(7) 0.5367(7) 0.4261(5)
H54A H 0.50140 0.56440 0.37620
C81A C 0.4863(8) 0.5854(7) 0.4755(7)
F22A F 0.4785(11) 0.6605(9) 0.4560(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
Mn1 N2 1.967 1_555 1_555
O1 C18 1.354 1_555 1_555
O2 C9 1.333 1_555 1_555
O3 C23 1.336 1_555 1_555
O4 C25 1.360 1_555 1_555
O5 C14 1.353 1_555 1_555
O6 C7 1.353 1_555 1_555
O7 C11 1.361 1_555 1_555
O8 C22 1.378 1_555 1_555
N1 C2 1.330 1_555 1_555
N2 C6 1.402 1_555 1_555
N3 C1 1.352 1_555 1_555
N4 Mn1 1.984 1_555 1_555
N5 C12 1.324 1_555 1_555
N6 Mn1 1.962 1_555 1_555
N7 Mn1 1.526 1_555 1_555
N8 Mn1 1.976 1_555 1_555
N9 C4 1.337 1_555 1_555
C1 N6 1.363 1_555 1_555
C2 N8 1.371 1_555 1_555
C3 C12 1.456 1_555 1_555
C4 N6 1.373 1_555 1_555
C5 N3 1.336 1_555 1_555
C6 N9 1.317 1_555 1_555
C7 C15 1.405 1_555 1_555
C8 C4 1.447 1_555 1_555
C9 C16 1.401 1_555 1_555
C10 C14 1.380 1_555 1_555
C11 C24 1.385 1_555 1_555
C12 N4 1.378 1_555 1_555
C13 C19 1.426 1_555 1_555
C14 C27 1.393 1_555 1_555
C15 H1 0.949 1_555 1_555
C16 H2 0.950 1_555 1_555
C17 H3 0.950 1_555 1_555
C18 C8 1.407 1_555 1_555
C19 C2 1.461 1_555 1_555
C20 C17 1.392 1_555 1_555
H4 C20 0.951 1_555 1_555
C21 C6 1.432 1_555 1_555
C22 C13 1.379 1_555 1_555
C23 C3 1.410 1_555 1_555
C24 C1 1.445 1_555 1_555
C25 C19 1.384 1_555 1_555
C26 N1 1.335 1_555 1_555
C27 C16 1.396 1_555 1_555
H5 C27 0.950 1_555 1_555
C28 O1 1.463 1_555 1_555
H6 C28 0.990 1_555 1_555
H7 C28 0.989 1_555 1_555
C29 O5 1.420 1_555 1_555
H8 C29 0.990 1_555 1_555
H9 C29 0.990 1_555 1_555
C30 C11 1.409 1_555 1_555
H10 C30 0.950 1_555 1_555
C31 C15 1.366 1_555 1_555
H11 C31 0.950 1_555 1_555
C32 N5 1.319 1_555 1_555
C33 O7 1.448 1_555 1_555
H12 C33 0.990 1_555 1_555
H13 C33 0.990 1_555 1_555
C34 C18 1.397 1_555 1_555
H14 C34 0.950 1_555 1_555
C35 C3 1.390 1_555 1_555
C36 H15 0.980 1_555 1_555
H16 C36 0.980 1_555 1_555
H17 C36 0.979 1_555 1_555
C37 O2 1.447 1_555 1_555
H18 C37 0.991 1_555 1_555
H19 C37 0.990 1_555 1_555
C38 C28 1.517 1_555 1_555
H20 C38 0.980 1_555 1_555
H21 C38 0.980 1_555 1_555
H22 C38 0.980 1_555 1_555
C39 O3 1.448 1_555 1_555
H23 C39 0.990 1_555 1_555
H24 C39 0.991 1_555 1_555
C40 C33 1.495 1_555 1_555
H25 C40 0.980 1_555 1_555
H26 C40 0.979 1_555 1_555
H27 C40 0.980 1_555 1_555
C41 O4 1.458 1_555 1_555
H28 C41 0.990 1_555 1_555
H29 C41 0.990 1_555 1_555
C42 O8 1.453 1_555 1_555
H30 C42 0.991 1_555 1_555
H31 C42 0.991 1_555 1_555
C43 C41 1.492 1_555 1_555
H32 C43 0.980 1_555 1_555
H33 C43 0.980 1_555 1_555
H34 C43 0.980 1_555 1_555
C44 C39 1.489 1_555 1_555
H35 C44 0.980 1_555 1_555
H36 C44 0.980 1_555 1_555
H37 C44 0.981 1_555 1_555
C45 C42 1.489 1_555 1_555
H38 C45 0.979 1_555 1_555
H39 C45 0.980 1_555 1_555
H40 C45 0.979 1_555 1_555
C46 O6 1.474 1_555 1_555
H41 C46 0.990 1_555 1_555
H42 C46 0.989 1_555 1_555
C47 C29 1.502 1_555 1_555
H43 C47 0.979 1_555 1_555
H44 C47 0.981 1_555 1_555
H45 C47 0.980 1_555 1_555
C48 C46 1.434 1_555 1_555
H46 C48 0.980 1_555 1_555
H47 C48 0.979 1_555 1_555
H48 C48 0.980 1_555 1_555
F1 C56 1.360 1_555 1_555
F2 C53 1.359 1_555 1_555
F3 C57 1.354 1_555 1_555
F4 C62 1.358 1_555 1_555
F5 C69 1.345 1_555 1_555
F6 C50 1.365 1_555 1_555
F7 C55 1.359 1_555 1_555
F8 C61 1.379 1_555 1_555
F9 C59 1.346 1_555 1_555
F10 C60 1.349 1_555 1_555
F11 C52 1.355 1_555 1_555
F12 C71 1.346 1_555 1_555
F13 C58 1.350 1_555 1_555
F14 C65 1.357 1_555 1_555
F15 C67 1.330 1_555 1_555
F16 C64 1.346 1_555 1_555
F17 C72 1.336 1_555 1_555
F18 C70 1.363 1_555 1_555
F19 C68 1.348 1_555 1_555
F20 C51 1.361 1_555 1_555
C49 C56 1.391 1_555 1_555
C50 C58 1.381 1_555 1_555
C51 C61 1.377 1_555 1_555
C52 C65 1.372 1_555 1_555
C53 C57 1.363 1_555 1_555
C54 C62 1.384 1_555 1_555
C55 C56 1.381 1_555 1_555
C57 C49 1.387 1_555 1_555
C58 C60 1.370 1_555 1_555
C59 C53 1.376 1_555 1_555
C60 C65 1.361 1_555 1_555
C61 C63 1.378 1_555 1_555
C62 C64 1.377 1_555 1_555
C63 C69 1.396 1_555 1_555
C64 C67 1.375 1_555 1_555
C66 C50 1.375 1_555 1_555
C67 C68 1.365 1_555 1_555
C68 C71 1.383 1_555 1_555
C69 C70 1.380 1_555 1_555
C70 C72 1.349 1_555 1_555
C71 C54 1.389 1_555 1_555
C72 C51 1.367 1_555 1_555
B1 C49 1.645 1_555 1_555
C73 H49 0.951 1_555 1_555
C74 C73 1.362 1_555 1_555
H50 C74 0.949 1_555 1_555
C75 H51 0.950 1_555 1_555
C76 C73 1.361 1_555 1_555
H52 C76 0.949 1_555 1_555
C77 C75 1.361 1_555 1_555
C78 C74 1.338 1_555 1_555
F21 C78 1.258 1_555 1_555
C79 H53 0.950 1_555 1_555
C80 C79 1.354 1_555 1_555
H54 C80 0.950 1_555 1_555
C81 C80 1.379 1_555 1_555
F22 C81 1.154 1_555 1_555
C79A C81 1.375 1_555 1_555
H53A C79A 0.950 1_555 1_555
C80A C79A 1.354 1_555 1_555
H54A C80A 0.950 1_555 1_555
C81A C79 1.375 1_555 1_555
F22A C81A 1.154 1_555 1_555
N2 C26 1.372 1_555 1_555
N4 C5 1.379 1_555 1_555
N8 C32 1.371 1_555 1_555
C5 C35 1.465 1_555 1_555
C7 C35 1.395 1_555 1_555
C8 C24 1.405 1_555 1_555
C9 C21 1.416 1_555 1_555
C10 C21 1.400 1_555 1_555
C10 C26 1.469 1_555 1_555
C13 C32 1.452 1_555 1_555
C17 C22 1.362 1_555 1_555
C20 C25 1.411 1_555 1_555
C23 C31 1.398 1_555 1_555
C30 C34 1.373 1_555 1_555
C36 C37 1.497 1_555 1_555
C52 C66 1.379 1_555 1_555
C54 B1 1.666 1_555 1_555
C55 C59 1.349 1_555 1_555
C63 B1 1.655 1_555 1_555
C66 B1 1.656 1_555 1_555
C75 C76 1.353 1_555 1_555
C77 C78 1.341 1_555 1_555
C80A C81A 1.379 1_555 1_555
#END

data_CSD_CIF_TISMOA
_audit_creation_date 2019-02-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TISMOA
_database_code_depnum_ccdc_archive 'CCDC 1853059'
_chemical_formula_sum 'C50 H52 Cl4 Mn1 N9 O8'
_chemical_formula_moiety
;
C48 H48 Mn1 N9 O8,2(C1 H2 Cl2)
;
_journal_coden_Cambridge 4
_journal_volume 141
_journal_year 2019
_journal_page_first 2604
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Camden Hunt"
"M.Peterson"
"C.Anderson"
"Tieyan Chang"
"Guang Wu"
"S.Scheiner"
"G.Menard"
_chemical_name_systematic
;
nitrido-(1,4,8,11,15,18,22,25-octaethoxyphthalocyaninato)-manganese 
dichloromethane solvate
;
_cell_volume  20042.700
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.458
_exptl_crystal_description 'block'
_diffrn_ambient_temperature 100
_refine_special_details
;
Cl5 and Cl5B disordered over two sites with occupancies 0.5:0.5; Cl7B,Cl8B 
and Cl7,Cl8 disordered over two sites with occupancies 0.5:0.5.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0826
_refine_ls_wR_factor_gt 0.0826
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 41'
_symmetry_Int_Tables_number 80
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,1/2+x,1/4+z
4 1/2+y,-x,3/4+z
5 1/2+x,1/2+y,1/2+z
6 -x,-y,z
7 1/2-y,x,3/4+z
8 y,1/2-x,1/4+z
_cell_length_a 37.0495(15)
_cell_length_b 37.0495(15)
_cell_length_c 14.6013(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 16
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Mn 1.61
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
Mn1 Mn 0.54684(4) 0.20745(4) 0.57221(11)
O1 O 0.43251(19) 0.1474(2) 0.3240(5)
O2 O 0.47847(19) 0.21990(19) 0.1947(5)
O3 O 0.4557(2) 0.08097(19) 0.6627(6)
O4 O 0.4874(2) 0.1183(2) 0.8788(5)
O5 O 0.5932(2) 0.2196(2) 0.9664(5)
O6 O 0.5784(2) 0.32363(19) 0.3045(6)
O7 O 0.6305(2) 0.3386(2) 0.4851(6)
N1 N 0.5029(2) 0.1790(2) 0.5502(6)
N2 N 0.5762(2) 0.2495(2) 0.6121(6)
N3 N 0.4888(2) 0.1961(2) 0.3942(6)
N4 N 0.5439(2) 0.1939(2) 0.7028(6)
O8 O 0.6568(2) 0.2732(2) 0.8223(6)
N5 N 0.5779(2) 0.2833(2) 0.4704(6)
N6 N 0.5338(2) 0.2348(2) 0.4597(6)
N7 N 0.5906(2) 0.2326(2) 0.7680(6)
N8 N 0.5000(2) 0.1458(2) 0.6941(6)
N9 N 0.5760(2) 0.1809(2) 0.5357(6)
C1 C 0.5128(3) 0.1425(3) 0.9045(7)
C2 C 0.5294(3) 0.1634(3) 0.8374(7)
C3 C 0.5549(3) 0.2992(3) 0.2730(8)
C4 C 0.5230(3) 0.1667(3) 0.7382(7)
C5 C 0.5957(3) 0.2515(3) 0.6924(7)
C6 C 0.5158(3) 0.2716(3) 0.1601(7)
H1 H 0.50720 0.27150 0.09880
C7 C 0.4911(3) 0.1517(3) 0.6067(7)
C8 C 0.5431(3) 0.2719(3) 0.3331(7)
C9 C 0.5171(3) 0.2459(3) 0.3085(7)
C10 C 0.4483(3) 0.0970(3) 0.5794(8)
C11 C 0.5530(2) 0.2639(3) 0.4282(7)
C12 C 0.5034(3) 0.2459(3) 0.2186(7)
C13 C 0.6175(3) 0.2954(3) 0.5979(7)
C14 C 0.4846(3) 0.1760(3) 0.4677(7)
C15 C 0.6013(3) 0.2264(3) 1.0614(8)
H2 H 0.61210 0.20460 1.08980
H3 H 0.57900 0.23250 1.09520
C16 C 0.5673(3) 0.1945(3) 0.9496(7)
C17 C 0.4601(3) 0.1449(3) 0.4719(7)
C18 C 0.5651(3) 0.2076(3) 0.7732(7)
C19 C 0.4369(3) 0.1297(3) 0.4056(8)
C20 C 0.5561(3) 0.1890(3) 0.8573(7)
C21 C 0.5120(3) 0.2234(3) 0.3904(7)
C22 C 0.6229(3) 0.2795(3) 0.6835(8)
C23 C 0.4653(3) 0.1289(3) 0.5567(8)
C24 C 0.5399(4) 0.2974(4) 0.1848(9)
H4 H 0.54690 0.31500 0.14080
C25 C 0.5884(3) 0.2761(3) 0.5548(7)
C26 C 0.4649(3) 0.2215(3) 0.1009(7)
H5 H 0.48460 0.21590 0.05730
H6 H 0.45590 0.24610 0.08750
C27 C 0.5502(3) 0.1733(3) 1.0152(8)
H7 H 0.55680 0.17640 1.07750
C28 C 0.4252(3) 0.0818(3) 0.5124(8)
H8 H 0.41300 0.05980 0.52540
C29 C 0.5243(3) 0.1484(3) 0.9946(8)
H9 H 0.51380 0.13470 1.04270
C30 C 0.6518(3) 0.2900(3) 0.7403(9)
C31 C 0.6393(3) 0.3239(3) 0.5652(9)
C32 C 0.4083(4) 0.1316(4) 0.2586(10)
H10 H 0.39850 0.15080 0.21820
H11 H 0.38770 0.12030 0.29120
C33 C 0.4692(4) 0.0981(3) 0.9504(9)
H12 H 0.46370 0.11460 1.00180
H13 H 0.44590 0.08900 0.92610
C34 C 0.5855(3) 0.3555(3) 0.2488(8)
C35 C 0.4203(3) 0.0979(3) 0.4301(8)
H14 H 0.40460 0.08670 0.38720
C36 C 0.6741(3) 0.3175(3) 0.7051(9)
H15 H 0.69420 0.32500 0.74090
C37 C 0.4400(4) 0.0459(3) 0.6785(9)
H16 H 0.44600 0.02940 0.62760
H17 H 0.41340 0.04790 0.68250
C38 C 0.4550(4) 0.0317(4) 0.7671(10)
H18 H 0.48140 0.03170 0.76420
H19 H 0.44630 0.00700 0.77710
H20 H 0.44710 0.04710 0.81770
C39 C 0.6158(4) 0.3494(4) 0.1797(10)
H21 H 0.63660 0.33850 0.21070
H22 H 0.62290 0.37260 0.15290
H23 H 0.60730 0.33320 0.13110
C40 C 0.6271(4) 0.2568(4) 1.0659(10)
H24 H 0.65130 0.24820 1.05010
H25 H 0.62730 0.26680 1.12800
H26 H 0.61980 0.27560 1.02250
C41 C 0.4355(3) 0.1953(3) 0.0904(8)
H27 H 0.44400 0.17140 0.10950
H28 H 0.42800 0.19440 0.02610
H29 H 0.41500 0.20250 0.12860
C42 C 0.4270(4) 0.1038(4) 0.2017(9)
H30 H 0.44930 0.11400 0.17650
H31 H 0.41110 0.09630 0.15150
H32 H 0.43280 0.08280 0.23990
C43 C 0.6557(4) 0.3634(3) 0.4422(10)
H33 H 0.66540 0.38030 0.48870
H34 H 0.64310 0.37780 0.39480
C44 C 0.6685(3) 0.3342(3) 0.6216(10)
H35 H 0.68440 0.35270 0.60200
C45 C 0.4898(5) 0.0679(4) 0.9850(12)
H36 H 0.50120 0.05510 0.93370
H37 H 0.47370 0.05130 1.01780
H38 H 0.50850 0.07670 1.02690
C46 C 0.6864(4) 0.3426(4) 0.3988(11)
H39 H 0.70110 0.33140 0.44680
H40 H 0.70140 0.35920 0.36280
H41 H 0.67660 0.32390 0.35870
C47 C 0.6908(4) 0.2786(5) 0.8701(12)
H42 H 0.68900 0.26910 0.93320
H43 H 0.69630 0.30470 0.87370
C48 C 0.7215(5) 0.2587(7) 0.8177(19)
H44 H 0.71460 0.23350 0.80780
H45 H 0.74380 0.25970 0.85380
H46 H 0.72540 0.27050 0.75840
Mn2 Mn 0.45284(4) 0.30652(4) 0.42671(11)
O9 O 0.40182(19) 0.29052(18) 0.0328(5)
O10 O 0.3723(2) 0.1744(2) 0.5328(6)
N10 N 0.4237(2) 0.2326(2) 0.5404(6)
O11 O 0.5374(2) 0.4330(2) 0.3089(7)
N11 N 0.4541(2) 0.3178(2) 0.2939(6)
N12 N 0.4245(2) 0.2631(2) 0.3922(6)
O12 O 0.5070(2) 0.3931(2) 0.1155(6)
N13 N 0.4959(2) 0.3677(2) 0.2966(7)
N14 N 0.4088(2) 0.2767(2) 0.2342(6)
O13 O 0.5712(2) 0.3756(3) 0.6529(7)
O14 O 0.3477(2) 0.2298(3) 0.1835(6)
N15 N 0.4968(2) 0.3363(2) 0.4415(6)
N16 N 0.4669(2) 0.2817(2) 0.5405(6)
N17 N 0.5141(2) 0.3225(3) 0.5966(7)
N18 N 0.4235(2) 0.3325(2) 0.4617(6)
C49 C 0.5163(3) 0.3414(3) 0.5209(8)
C50 C 0.4737(3) 0.3455(3) 0.2559(8)
C51 C 0.4128(3) 0.2375(3) 0.4552(8)
C52 C 0.4326(3) 0.3032(2) 0.2257(7)
C53 C 0.4055(3) 0.2585(3) 0.3119(8)
O15 O 0.5322(4) 0.3007(3) 0.7865(8)
C54 C 0.4491(3) 0.2534(3) 0.5790(8)
C55 C 0.4262(3) 0.3172(3) 0.0502(8)
C56 C 0.4651(3) 0.3478(3) 0.1601(8)
C57 C 0.5064(2) 0.3637(3) 0.3823(7)
C58 C 0.3796(3) 0.2290(3) 0.3245(8)
C59 C 0.4673(3) 0.3656(3) 0.0039(8)
H47 H 0.47630 0.38050 -0.04380
C60 C 0.3644(3) 0.1862(3) 0.4475(9)
C61 C 0.4804(3) 0.3701(3) 0.0894(8)
C62 C 0.3373(3) 0.1726(3) 0.3917(9)
H48 H 0.32210 0.15370 0.41330
C63 C 0.5392(3) 0.3736(3) 0.5108(9)
C64 C 0.4410(3) 0.3399(3) -0.0173(8)
H49 H 0.43290 0.33770 -0.07880
C65 C 0.4394(3) 0.3218(3) 0.1401(7)
O16 O 0.4231(3) 0.1988(4) 0.7203(9)
C66 C 0.3677(4) 0.2523(3) -0.0673(9)
H50 H 0.37850 0.23140 -0.03660
H51 H 0.36300 0.24630 -0.13160
H52 H 0.34500 0.25860 -0.03700
C67 C 0.4913(3) 0.2950(3) 0.6061(8)
C68 C 0.3850(3) 0.2154(3) 0.4125(8)
C69 C 0.5321(3) 0.3880(3) 0.4261(9)
C70 C 0.3504(3) 0.1463(3) 0.5727(11)
C71 C 0.4610(3) 0.2485(3) 0.6733(8)
C72 C 0.5480(3) 0.4206(3) 0.393(1)
C73 C 0.3166(4) 0.1621(4) 0.6134(11)
H53 H 0.32310 0.17960 0.66090
H54 H 0.30200 0.14280 0.64060
H55 H 0.30270 0.17420 0.56530
C74 C 0.3936(3) 0.2842(3) -0.0622(8)
H56 H 0.41600 0.27870 -0.09650
H57 H 0.38240 0.30590 -0.08960
C75 C 0.3521(3) 0.2153(3) 0.2678(8)
C76 C 0.4876(3) 0.2736(3) 0.6896(8)
C77 C 0.5227(4) 0.4161(4) 0.0484(9)
H58 H 0.52570 0.40240 -0.00940
H59 H 0.54690 0.42360 0.06940
C78 C 0.5056(4) 0.2772(4) 0.7761(9)
C79 C 0.5642(3) 0.3906(5) 0.5702(10)
C80 C 0.3323(3) 0.1869(3) 0.3022(10)
H60 H 0.31440 0.17630 0.26410
C81 C 0.5002(4) 0.4494(3) 0.0297(10)
H61 H 0.47770 0.44230 -0.00060
H62 H 0.51370 0.46590 -0.00990
H63 H 0.49460 0.46150 0.08770
C82 C 0.5796(3) 0.4234(4) 0.5349(12)
H64 H 0.59650 0.43590 0.57190
C83 C 0.4681(4) 0.2296(4) 0.8277(9)
H65 H 0.46090 0.21520 0.87830
C84 C 0.4499(3) 0.2237(4) 0.7418(10)
C85 C 0.4945(4) 0.2540(4) 0.8417(10)
H66 H 0.50580 0.25490 0.90010
C86 C 0.5714(4) 0.4374(4) 0.4520(11)
H67 H 0.58210 0.45960 0.43410
C87 C 0.6027(5) 0.3791(5) 0.7885(15)
H68 H 0.57930 0.37850 0.81980
H69 H 0.62030 0.39180 0.82670
H70 H 0.61090 0.35430 0.77770
C88 C 0.5538(4) 0.4660(4) 0.2723(13)
H71 H 0.55660 0.48410 0.32160
H72 H 0.53820 0.47640 0.22410
C89 C 0.5990(4) 0.3974(4) 0.7027(10)
H73 H 0.62210 0.39770 0.66880
H74 H 0.59070 0.42260 0.71170
C90 C 0.3149(4) 0.2220(6) 0.1348(11)
H75 H 0.31080 0.19560 0.13590
H76 H 0.31800 0.22930 0.07000
C91 C 0.5908(4) 0.4561(4) 0.2322(12)
H77 H 0.60310 0.43910 0.27330
H78 H 0.60540 0.47800 0.22560
H79 H 0.58750 0.44480 0.17210
C92 C 0.4185(5) 0.1644(7) 0.7645(17)
H80 H 0.41820 0.14550 0.71660
H81 H 0.43980 0.15990 0.80370
C93 C 0.3878(5) 0.1602(5) 0.8179(15)
H82 H 0.39130 0.17260 0.87660
H83 H 0.38360 0.13450 0.82880
H84 H 0.36700 0.17060 0.78600
C94 C 0.2834(4) 0.2400(5) 0.1718(13)
H85 H 0.28240 0.23640 0.23820
H86 H 0.26160 0.22990 0.14370
H87 H 0.28470 0.26590 0.15840
C95 C 0.5584(5) 0.3019(6) 0.8699(14)
H88 H 0.56230 0.27730 0.89420
H89 H 0.58210 0.31190 0.85110
C96 C 0.5431(6) 0.3234(5) 0.9358(15)
Cl1 Cl 0.56566(12) 0.15939(14) 0.2780(3)
Cl2 Cl 0.52747(16) 0.09645(11) 0.2137(3)
C97 C 0.5224(3) 0.1396(3) 0.2625(12)
H90 H 0.51000 0.13770 0.32220
H91 H 0.50760 0.15500 0.22170
Cl3 Cl 0.44882(12) 0.37266(13) 0.7359(3)
Cl4 Cl 0.50661(16) 0.42061(11) 0.7974(3)
C98 C 0.4939(3) 0.3854(4) 0.7233(11)
H92 H 0.49800 0.39310 0.65930
H93 H 0.50940 0.36420 0.73520
Cl5 Cl 0.37912(16) 0.29996(17) 0.6844(5)
Cl6 Cl 0.3124(2) 0.2617(3) 0.6917(7)
C99 C 0.3571(3) 0.2602(4) 0.6502(11)
Cl7? Cl 0.3210(3) 0.2668(4) 0.5753(10)
Cl8 Cl 0.6799(3) 0.2409(3) 0.4476(8)
C100 C 0.6490(5) 0.2562(5) 0.3632(13)
Cl9 Cl 0.6251(4) 0.2188(4) 0.3167(12)
Cl10? Cl 0.6380(8) 0.2127(5) 0.398(2)
Cl11? Cl 0.6834(6) 0.2563(6) 0.2808(16)
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
Mn1 N1 1.966 1_555 1_555
O1 C19 1.370 1_555 1_555
O2 C12 1.379 1_555 1_555
O3 C10 1.381 1_555 1_555
O4 C1 1.353 1_555 1_555
O5 C15 1.441 1_555 1_555
O6 C3 1.337 1_555 1_555
O7 C31 1.331 1_555 1_555
N1 C7 1.376 1_555 1_555
N2 Mn1 1.987 1_555 1_555
N3 C14 1.315 1_555 1_555
N4 Mn1 1.975 1_555 1_555
O8 C30 1.362 1_555 1_555
N5 C11 1.322 1_555 1_555
N6 Mn1 1.990 1_555 1_555
N7 C5 1.321 1_555 1_555
N8 C4 1.319 1_555 1_555
N9 Mn1 1.555 1_555 1_555
C1 C2 1.392 1_555 1_555
C2 C4 1.473 1_555 1_555
C3 C8 1.409 1_555 1_555
C4 N4 1.372 1_555 1_555
C5 N2 1.379 1_555 1_555
C6 H1 0.950 1_555 1_555
C7 N8 1.336 1_555 1_555
C8 C9 1.409 1_555 1_555
C9 C12 1.407 1_555 1_555
C10 C23 1.380 1_555 1_555
C11 N6 1.371 1_555 1_555
C12 C6 1.359 1_555 1_555
C13 C22 1.396 1_555 1_555
C14 N1 1.387 1_555 1_555
C15 H2 0.992 1_555 1_555
H3 C15 0.989 1_555 1_555
C16 O5 1.359 1_555 1_555
C17 C14 1.468 1_555 1_555
C18 N4 1.390 1_555 1_555
C19 C17 1.412 1_555 1_555
C20 C2 1.401 1_555 1_555
C21 N3 1.329 1_555 1_555
C22 C5 1.452 1_555 1_555
C23 C7 1.470 1_555 1_555
C24 C3 1.404 1_555 1_555
H4 C24 0.951 1_555 1_555
C25 N2 1.370 1_555 1_555
C26 O2 1.460 1_555 1_555
H5 C26 0.990 1_555 1_555
H6 C26 0.990 1_555 1_555
C27 C16 1.391 1_555 1_555
H7 C27 0.949 1_555 1_555
C28 C10 1.417 1_555 1_555
H8 C28 0.951 1_555 1_555
C29 C1 1.400 1_555 1_555
H9 C29 0.950 1_555 1_555
C30 C22 1.409 1_555 1_555
C31 C13 1.413 1_555 1_555
C32 O1 1.435 1_555 1_555
H10 C32 0.993 1_555 1_555
H11 C32 0.992 1_555 1_555
C33 O4 1.452 1_555 1_555
H12 C33 0.989 1_555 1_555
H13 C33 0.992 1_555 1_555
C34 O6 1.458 1_555 1_555
C35 C19 1.376 1_555 1_555
H14 C35 0.950 1_555 1_555
C36 C30 1.409 1_555 1_555
H15 C36 0.951 1_555 1_555
C37 O3 1.442 1_555 1_555
H16 C37 0.988 1_555 1_555
H17 C37 0.990 1_555 1_555
C38 C37 1.503 1_555 1_555
H18 C38 0.979 1_555 1_555
H19 C38 0.981 1_555 1_555
H20 C38 0.978 1_555 1_555
C39 C34 1.526 1_555 1_555
H21 C39 0.981 1_555 1_555
H22 C39 0.980 1_555 1_555
H23 C39 0.981 1_555 1_555
C40 C15 1.479 1_555 1_555
H24 C40 0.979 1_555 1_555
H25 C40 0.980 1_555 1_555
H26 C40 0.980 1_555 1_555
C41 C26 1.467 1_555 1_555
H27 C41 0.980 1_555 1_555
H28 C41 0.980 1_555 1_555
H29 C41 0.979 1_555 1_555
C42 C32 1.494 1_555 1_555
H30 C42 0.980 1_555 1_555
H31 C42 0.981 1_555 1_555
H32 C42 0.981 1_555 1_555
C43 O7 1.452 1_555 1_555
H33 C43 0.991 1_555 1_555
H34 C43 0.991 1_555 1_555
C44 C31 1.412 1_555 1_555
H35 C44 0.948 1_555 1_555
C45 C33 1.446 1_555 1_555
H36 C45 0.982 1_555 1_555
H37 C45 0.982 1_555 1_555
H38 C45 0.980 1_555 1_555
C46 C43 1.513 1_555 1_555
H39 C46 0.980 1_555 1_555
H40 C46 0.982 1_555 1_555
H41 C46 0.977 1_555 1_555
C47 O8 1.454 1_555 1_555
H42 C47 0.989 1_555 1_555
H43 C47 0.990 1_555 1_555
C48 C47 1.557 1_555 1_555
H44 C48 0.979 1_555 1_555
H45 C48 0.981 1_555 1_555
H46 C48 0.981 1_555 1_555
Mn2 N11 1.984 1_555 1_555
O9 C55 1.363 1_555 1_555
O10 C60 1.352 1_555 1_555
N10 C51 1.320 1_555 1_555
O11 C72 1.369 1_555 1_555
N11 C50 1.374 1_555 1_555
N12 Mn2 1.986 1_555 1_555
O12 C61 1.357 1_555 1_555
N13 C50 1.306 1_555 1_555
N14 C52 1.325 1_555 1_555
O13 C79 1.354 1_555 1_555
O14 C75 1.353 1_555 1_555
N15 Mn2 1.979 1_555 1_555
N16 Mn2 1.969 1_555 1_555
N17 C49 1.311 1_555 1_555
N18 Mn2 1.539 1_555 1_555
C49 N15 1.379 1_555 1_555
C50 C56 1.437 1_555 1_555
C51 N12 1.391 1_555 1_555
C52 N11 1.385 1_555 1_555
C53 N12 1.378 1_555 1_555
O15 C78 1.324 1_555 1_555
C54 N10 1.341 1_555 1_555
C55 C64 1.407 1_555 1_555
C56 C61 1.439 1_555 1_555
C57 N13 1.319 1_555 1_555
C58 C53 1.466 1_555 1_555
C59 H47 0.949 1_555 1_555
C60 C62 1.388 1_555 1_555
C61 C59 1.350 1_555 1_555
C62 H48 0.952 1_555 1_555
C63 C49 1.471 1_555 1_555
C64 C59 1.397 1_555 1_555
H49 C64 0.950 1_555 1_555
C65 C52 1.449 1_555 1_555
O16 C84 1.391 1_555 1_555
C66 H50 0.980 1_555 1_555
H51 C66 0.980 1_555 1_555
H52 C66 0.979 1_555 1_555
C67 N16 1.406 1_555 1_555
C68 C51 1.456 1_555 1_555
C69 C57 1.458 1_555 1_555
C70 O10 1.443 1_555 1_555
C71 C54 1.457 1_555 1_555
C72 C69 1.428 1_555 1_555
C73 C70 1.505 1_555 1_555
H53 C73 0.979 1_555 1_555
H54 C73 0.981 1_555 1_555
H55 C73 0.980 1_555 1_555
C74 O9 1.439 1_555 1_555
H56 C74 0.991 1_555 1_555
H57 C74 0.989 1_555 1_555
C75 C58 1.408 1_555 1_555
C76 C67 1.461 1_555 1_555
C77 O12 1.423 1_555 1_555
H58 C77 0.991 1_555 1_555
H59 C77 0.987 1_555 1_555
C78 C76 1.434 1_555 1_555
C79 C63 1.417 1_555 1_555
C80 C62 1.422 1_555 1_555
H60 C80 0.951 1_555 1_555
C81 C77 1.514 1_555 1_555
H61 C81 0.980 1_555 1_555
H62 C81 0.979 1_555 1_555
H63 C81 0.980 1_555 1_555
C82 C79 1.438 1_555 1_555
H64 C82 0.948 1_555 1_555
C83 H65 0.950 1_555 1_555
C84 C71 1.419 1_555 1_555
C85 C78 1.351 1_555 1_555
H66 C85 0.951 1_555 1_555
C86 C72 1.372 1_555 1_555
H67 C86 0.950 1_555 1_555
C87 H68 0.980 1_555 1_555
H69 C87 0.979 1_555 1_555
H70 C87 0.981 1_555 1_555
C88 O11 1.466 1_555 1_555
H71 C88 0.989 1_555 1_555
H72 C88 0.989 1_555 1_555
C89 O13 1.497 1_555 1_555
H73 C89 0.989 1_555 1_555
H74 C89 0.992 1_555 1_555
C90 O14 1.437 1_555 1_555
H75 C90 0.990 1_555 1_555
H76 C90 0.991 1_555 1_555
C91 C88 1.535 1_555 1_555
H77 C91 0.982 1_555 1_555
H78 C91 0.980 1_555 1_555
H79 C91 0.980 1_555 1_555
C92 O16 1.439 1_555 1_555
H80 C92 0.990 1_555 1_555
H81 C92 0.989 1_555 1_555
C93 C92 1.388 1_555 1_555
H82 C93 0.981 1_555 1_555
H83 C93 0.978 1_555 1_555
H84 C93 0.979 1_555 1_555
C94 C90 1.449 1_555 1_555
H85 C94 0.979 1_555 1_555
H86 C94 0.980 1_555 1_555
H87 C94 0.981 1_555 1_555
C95 O15 1.558 1_555 1_555
H88 C95 0.989 1_555 1_555
H89 C95 0.992 1_555 1_555
C96 C95 1.372 1_555 1_555
Cl1 C97 1.777 1_555 1_555
Cl2 C97 1.760 1_555 1_555
C97 H90 0.988 1_555 1_555
H91 C97 0.991 1_555 1_555
Cl3 C98 1.745 1_555 1_555
Cl4 C98 1.759 1_555 1_555
C98 H92 0.989 1_555 1_555
H93 C98 0.988 1_555 1_555
Cl5 C99 1.756 1_555 1_555
Cl6 C99 1.764 1_555 1_555
Cl8 C100 1.775 1_555 1_555
C100 Cl9 1.779 1_555 1_555
N5 C25 1.320 1_555 1_555
N6 C21 1.362 1_555 1_555
N7 C18 1.325 1_555 1_555
C6 C24 1.357 1_555 1_555
C8 C11 1.466 1_555 1_555
C9 C21 1.470 1_555 1_555
C13 C25 1.439 1_555 1_555
C16 C20 1.425 1_555 1_555
C17 C23 1.386 1_555 1_555
C18 C20 1.447 1_555 1_555
C27 C29 1.365 1_555 1_555
C28 C35 1.354 1_555 1_555
C36 C44 1.383 1_555 1_555
N14 C53 1.325 1_555 1_555
N15 C57 1.380 1_555 1_555
N16 C54 1.360 1_555 1_555
N17 C67 1.331 1_555 1_555
C55 C65 1.411 1_555 1_555
C56 C65 1.386 1_555 1_555
C58 C68 1.395 1_555 1_555
C60 C68 1.419 1_555 1_555
C63 C69 1.372 1_555 1_555
C66 C74 1.524 1_555 1_555
C71 C76 1.376 1_555 1_555
C75 C80 1.378 1_555 1_555
C82 C86 1.351 1_555 1_555
C83 C84 1.441 1_555 1_555
C83 C85 1.347 1_555 1_555
C87 C89 1.431 1_555 1_555
#END

data_CSD_CIF_TISQOE
_audit_creation_date 2019-02-08
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD TISQOE
_database_code_depnum_ccdc_archive 'CCDC 1896157'
_chemical_formula_sum 'C138 H90 B2 F40 Mn1 N9 O8'
_chemical_formula_moiety
;
C48 H48 Mn1 N9 O8 2+,2(C24 B1 F20 1-),7(C6 H6)
;
_journal_coden_Cambridge 4
_journal_volume 141
_journal_year 2019
_journal_page_first 2604
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"Camden Hunt"
"M.Peterson"
"C.Anderson"
"Tieyan Chang"
"Guang Wu"
"S.Scheiner"
"G.Menard"
_chemical_name_systematic
;
nitrido-(1,4,8,11,15,18,22,25-octaethoxy-29H,31H-phthalocyaninato)-manganese 
bis(tetrakis(pentafluorophenyl)borate) benzene solvate
;
_cell_volume  30295.903
_exptl_crystal_colour 'purple'
_exptl_crystal_density_diffrn 1.245
_exptl_crystal_description 'needle'
_diffrn_ambient_temperature 100
_diffrn_radiation_probe x-ray
_diffrn_source synchrotron
_refine_special_details
;
C71,C72,C73 and C74,C75,C76 disordered over two sites with occupancies 
0.5:0.5; C81,C82,C83 and C84,C85,C86 disordered over two sites with 
occupancies 0.5:0.5; C91,C92,C93 and C94,C95,C96 disordered over two sites 
with occupancies 0.5:0.5; Mn1,N1 and Mn1A,N1A disordered over two sites with 
occupancies 0.748:0.252.
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0677
_refine_ls_wR_factor_gt 0.0677
_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M 'I 41 c d'
_symmetry_Int_Tables_number 110
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,1/2+x,1/4+z
4 1/2+y,-x,3/4+z
5 x,-y,1/2+z
6 1/2-x,1/2+y,z
7 -y,1/2-x,3/4+z
8 1/2+y,x,1/4+z
9 1/2+x,1/2+y,1/2+z
10 -x,-y,z
11 1/2-y,x,3/4+z
12 y,1/2-x,1/4+z
13 1/2+x,1/2-y,z
14 -x,y,1/2+z
15 1/2-y,-x,1/4+z
16 y,1/2+x,3/4+z
_cell_length_a 45.776(4)
_cell_length_b 45.776(4)
_cell_length_c 14.4580(12)
_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
B 0.83
F 0.64
Mn 1.61
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
C1 C 0.3298(8) 0.6478(6) 0.6471(15)
H1 H 0.33010 0.64070 0.70870
C2 C 0.3149(5) 0.6329(4) 0.5793(17)
H2 H 0.30470 0.61540 0.59430
C3 C 0.3146(6) 0.6431(5) 0.4911(16)
H3 H 0.30400 0.63290 0.44490
C4 C 0.3297(9) 0.6678(7) 0.4686(15)
H4 H 0.33050 0.67430 0.40610
C5 C 0.3434(7) 0.6833(5) 0.5364(17)
H5 H 0.35250 0.70140 0.52190
C6 C 0.3441(5) 0.6731(5) 0.6245(15)
H6 H 0.35450 0.68360 0.67070
C7 C 0.6377(7) 0.7059(6) 0.592(2)
H7 H 0.63190 0.69240 0.63810
C8 C 0.6361(6) 0.7352(6) 0.6086(17)
H8 H 0.63080 0.74210 0.66830
C9 C 0.6419(7) 0.7546(5) 0.540(2)
H9 H 0.64240 0.77490 0.55290
C10 C 0.6472(9) 0.7448(7) 0.452(2)
H10 H 0.64840 0.75830 0.40250
C11 C 0.6507(9) 0.7156(7) 0.4365(19)
H11 H 0.65520 0.70870 0.37610
C12 C 0.6478(10) 0.6963(5) 0.508(2)
H12 H 0.65270 0.67630 0.49980
B1 B 0.5278(2) 0.74885(18) 0.7280(6)
C13 C 0.54435(19) 0.76985(16) 0.5657(5)
C14 C 0.55592(19) 0.76983(18) 0.4789(5)
C15 C 0.54324(17) 0.74585(15) 0.6252(5)
C16 C 0.4485(2) 0.73371(19) 0.6342(6)
C17 C 0.5682(2) 0.81415(17) 0.9218(6)
C18 C 0.5109(2) 0.70567(17) 0.8468(5)
C19 C 0.49291(19) 0.75393(16) 0.7026(5)
C20 C 0.55424(18) 0.72085(16) 0.5843(5)
C21 C 0.47771(18) 0.73221(16) 0.6593(5)
C22 C 0.47672(18) 0.77906(16) 0.7163(5)
C23 C 0.4474(2) 0.78164(17) 0.6936(5)
C24 C 0.56559(19) 0.71912(18) 0.4968(5)
C25 C 0.56939(18) 0.78881(16) 0.7773(5)
C26 C 0.56707(19) 0.68918(18) 0.8800(5)
C27 C 0.58226(19) 0.80835(17) 0.8403(6)
C28 C 0.5171(2) 0.68413(17) 0.9116(6)
C29 C 0.53006(18) 0.78135(16) 0.8773(5)
C30 C 0.5453(2) 0.67599(17) 0.9275(5)
C31 C 0.5668(2) 0.74440(18) 0.4435(5)
C32 C 0.56091(19) 0.71073(17) 0.8174(5)
C33 C 0.53197(18) 0.72022(16) 0.7964(5)
C34 C 0.5422(2) 0.80089(18) 0.9408(5)
C35 C 0.43310(18) 0.75892(17) 0.6514(6)
C36 C 0.54279(19) 0.77484(15) 0.7936(5)
F1 F 0.48898(10) 0.80343(8) 0.7540(3)
F2 F 0.53392(11) 0.79600(9) 0.5969(3)
F3 F 0.60767(11) 0.82126(11) 0.8208(3)
F4 F 0.55356(11) 0.69499(9) 0.6312(3)
F5 F 0.58501(10) 0.78451(9) 0.7000(3)
F6 F 0.58374(10) 0.72352(10) 0.7734(3)
F7 F 0.50486(10) 0.76897(10) 0.9019(3)
F8 F 0.43297(10) 0.80707(10) 0.7090(4)
F9 F 0.49131(11) 0.70607(9) 0.6409(3)
F10 F 0.52753(13) 0.80693(10) 1.0212(3)
F11 F 0.48267(10) 0.71212(10) 0.8374(3)
F12 F 0.55680(13) 0.79448(10) 0.4273(3)
F13 F 0.59558(12) 0.68127(11) 0.8954(4)
F14 F 0.43488(11) 0.71002(11) 0.5964(4)
F15 F 0.57560(12) 0.69382(11) 0.4628(3)
F16 F 0.55135(13) 0.65470(11) 0.9902(3)
F17 F 0.49498(13) 0.67162(11) 0.9591(4)
F18 F 0.57993(14) 0.83348(11) 0.9833(3)
F19 F 0.40475(12) 0.76104(11) 0.6291(4)
F20 F 0.57800(14) 0.74337(12) 0.3572(3)
C37 C 0.39215(15) 0.53591(16) 0.3858(5)
C38 C 0.47800(14) 0.55965(14) 0.2771(4)
C39 C 0.38730(15) 0.47323(16) 0.3793(5)
C40 C 0.44272(14) 0.52583(15) 0.3153(5)
C41 C 0.53405(15) 0.61286(14) 0.2231(5)
C42 C 0.48734(15) 0.58831(14) 0.2453(5)
C43 C 0.36357(15) 0.49130(15) 0.4093(5)
H13 H 0.34580 0.48230 0.42760
C44 C 0.58070(15) 0.63772(15) 0.2046(5)
H14 H 0.57230 0.64760 0.14970
H15 H 0.60110 0.63210 0.18960
C45 C 0.48789(15) 0.63771(15) 0.1948(5)
H16 H 0.47790 0.65500 0.17660
C46 C 0.36565(16) 0.52085(16) 0.4126(5)
H17 H 0.34930 0.53190 0.43300
C47 C 0.51756(15) 0.63777(15) 0.1976(4)
H18 H 0.52760 0.65520 0.18190
C48 C 0.3655(2) 0.39654(18) 0.3878(7)
H19 H 0.37040 0.39260 0.32310
H20 H 0.34800 0.38550 0.40500
H21 H 0.38180 0.39060 0.42750
C49 C 0.35977(17) 0.42931(15) 0.4002(6)
H22 H 0.34390 0.43590 0.35870
H23 H 0.35410 0.43360 0.46490
C50 C 0.42489(16) 0.63363(16) 0.1765(6)
H24 H 0.43300 0.63980 0.11610
H25 H 0.42490 0.65060 0.21890
C51 C 0.37420(16) 0.58359(15) 0.4295(5)
H26 H 0.36570 0.57530 0.48670
H27 H 0.35840 0.58650 0.38360
C52 C 0.58083(17) 0.65831(17) 0.2836(6)
H28 H 0.59330 0.67510 0.26880
H29 H 0.58840 0.64840 0.33860
H30 H 0.56090 0.66510 0.29550
C53 C 0.51782(14) 0.58800(14) 0.2464(4)
C54 C 0.41459(14) 0.51840(14) 0.3531(4)
C55 C 0.41285(14) 0.48759(14) 0.3508(5)
C56 C 0.3896(2) 0.61205(18) 0.4495(7)
H31 H 0.39900 0.61920 0.39290
H32 H 0.40450 0.60890 0.49720
H33 H 0.37540 0.62650 0.47130
C57 C 0.52660(15) 0.55854(14) 0.2777(4)
C58 C 0.47159(15) 0.61269(16) 0.2181(5)
C59 C 0.55998(14) 0.52258(14) 0.3135(4)
C60 C 0.39465(18) 0.62216(19) 0.1648(7)
H34 H 0.39520 0.60410 0.12840
H35 H 0.38270 0.63670 0.13260
H36 H 0.38620 0.61810 0.22560
Mn1 Mn 0.50000 0.50000 0.26338(18)
N1 N 0.50000 0.50000 0.1608(8)
N2 N 0.55364(12) 0.55039(12) 0.2946(4)
N3 N 0.50165(12) 0.54203(12) 0.2913(4)
N4 N 0.45030(12) 0.55303(12) 0.2954(4)
N5 N 0.54173(12) 0.49903(11) 0.2958(4)
O1 O 0.44204(10) 0.61002(10) 0.2147(4)
O2 O 0.39672(10) 0.56461(10) 0.3928(4)
O3 O 0.38695(10) 0.4439(1) 0.3770(3)
O4 O 0.56365(9) 0.61123(10) 0.2249(4)
C61 C 0.3706(2) 0.4578(2) 0.1541(6)
H37 H 0.36030 0.44020 0.16630
C62 C 0.3992(2) 0.4566(2) 0.1246(6)
H38 H 0.40870 0.43830 0.11590
C63 C 0.41408(19) 0.4830(2) 0.1076(6)
H39 H 0.43380 0.48240 0.08690
C64 C 0.3721(2) 0.5092(2) 0.1499(6)
H40 H 0.36280 0.52750 0.15950
C65 C 0.3567(2) 0.4844(3) 0.1661(6)
H41 H 0.33690 0.48530 0.18520
C66 C 0.40099(19) 0.5091(2) 0.1200(6)
H42 H 0.41120 0.52680 0.10860
C67 C 0.5458(3) 0.4278(3) 0.0071(7)
H43 H 0.56650 0.42910 0.00970
C68 C 0.5275(3) 0.4505(3) 0.0281(8)
H44 H 0.53570 0.46880 0.04520
C69 C 0.4980(3) 0.4479(3) 0.0253(10)
H45 H 0.48620 0.46410 0.04250
C70 C 0.4850(4) 0.4228(4) -0.0011(9)
H46 H 0.46430 0.42220 -0.00660
C71 C 0.4999(5) 0.3998(4) -0.0191(10)
H47 H 0.49040 0.38180 -0.03220
C72 C 0.5303(5) 0.4016(3) -0.0192(8)
H48 H 0.54130 0.38490 -0.03730
C73 C 0.3642(6) 0.7563(6) 0.433(2)
H49 H 0.38260 0.74870 0.45040
C74 C 0.3485(9) 0.7428(7) 0.365(2)
H50 H 0.35640 0.72640 0.33310
C75 C 0.3212(9) 0.7528(12) 0.343(3)
H51 H 0.31060 0.74410 0.29400
C76 C 0.3535(9) 0.7807(7) 0.475(3)
H52 H 0.36480 0.79050 0.52030
C77 C 0.3266(11) 0.7910(11) 0.452(5)
H53 H 0.31980 0.80900 0.47650
C78 C 0.3094(8) 0.7753(13) 0.392(5)
H54 H 0.28930 0.78000 0.38550
Mn2? Mn 0.50000 0.50000 0.3239(6)
N6? N 0.50000 0.50000 0.4264(16)
C37I C 0.60785(15) 0.46409(16) 0.3858(5)
C38I C 0.52200(14) 0.44035(14) 0.2771(4)
C39I C 0.61270(15) 0.52677(16) 0.3793(5)
C40I C 0.55728(14) 0.47417(15) 0.3153(5)
C41I C 0.46595(15) 0.38714(14) 0.2231(5)
C42I C 0.51266(15) 0.41169(14) 0.2453(5)
C43I C 0.63643(15) 0.50870(15) 0.4093(5)
H13I H 0.65420 0.51770 0.42760
C44I C 0.41930(15) 0.36228(15) 0.2046(5)
H14I H 0.42770 0.35240 0.14970
H15I H 0.39890 0.36790 0.18960
C45I C 0.51211(15) 0.36229(15) 0.1948(5)
H16I H 0.52210 0.34500 0.17660
C46I C 0.63435(16) 0.47915(16) 0.4126(5)
H17I H 0.65070 0.46810 0.43300
C47I C 0.48244(15) 0.36223(15) 0.1976(4)
H18I H 0.47240 0.34480 0.18190
C48I C 0.6345(2) 0.60346(18) 0.3878(7)
H19I H 0.62960 0.60740 0.32310
H20I H 0.65200 0.61450 0.40500
H21I H 0.61820 0.60940 0.42750
C49I C 0.64023(17) 0.57069(15) 0.4002(6)
H22I H 0.65610 0.56410 0.35870
H23I H 0.64590 0.56640 0.46490
C50I C 0.57511(16) 0.36637(16) 0.1765(6)
H24I H 0.56700 0.36020 0.11610
H25I H 0.57510 0.34940 0.21890
C51I C 0.62580(16) 0.41641(15) 0.4295(5)
H26I H 0.63430 0.42470 0.48670
H27I H 0.64160 0.41350 0.38360
C52I C 0.41917(17) 0.34169(17) 0.2836(6)
H28I H 0.40670 0.32490 0.26880
H29I H 0.41160 0.35160 0.33860
H30I H 0.43910 0.33490 0.29550
C53I C 0.48218(14) 0.41200(14) 0.2464(4)
C54I C 0.58541(14) 0.48160(14) 0.3531(4)
C55I C 0.58715(14) 0.51241(14) 0.3508(5)
C56I C 0.6104(2) 0.38795(18) 0.4495(7)
H31I H 0.60100 0.38080 0.39290
H32I H 0.59550 0.39110 0.49720
H33I H 0.62460 0.37350 0.47130
C57I C 0.47340(15) 0.44146(14) 0.2777(4)
C58I C 0.52841(15) 0.38731(16) 0.2181(5)
C59I C 0.44002(14) 0.47742(14) 0.3135(4)
C60I C 0.60535(18) 0.37784(19) 0.1648(7)
H34I H 0.60480 0.39590 0.12840
H35I H 0.61730 0.36330 0.13260
H36I H 0.61380 0.38190 0.22560
N2I N 0.44636(12) 0.44961(12) 0.2946(4)
N3I N 0.49835(12) 0.45797(12) 0.2913(4)
N4I N 0.54970(12) 0.44697(12) 0.2954(4)
N5I N 0.45827(12) 0.50097(11) 0.2958(4)
O1I O 0.55796(10) 0.38998(10) 0.2147(4)
O2I O 0.60328(10) 0.43539(10) 0.3928(4)
O3I O 0.61305(10) 0.5561(1) 0.3770(3)
O4I O 0.43635(9) 0.38877(10) 0.2249(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
C1 H1 0.948 1_555 1_555
C2 C1 1.375 1_555 1_555
H2 C2 0.952 1_555 1_555
C3 C2 1.358 1_555 1_555
H3 C3 0.948 1_555 1_555
C4 C3 1.365 1_555 1_555
H4 C4 0.952 1_555 1_555
C5 C4 1.363 1_555 1_555
H5 C5 0.951 1_555 1_555
C6 C1 1.370 1_555 1_555
H6 C6 0.951 1_555 1_555
C7 H7 0.947 1_555 1_555
C8 C7 1.365 1_555 1_555
H8 C8 0.951 1_555 1_555
C9 C8 1.358 1_555 1_555
H9 C9 0.948 1_555 1_555
C10 C9 1.371 1_555 1_555
H10 C10 0.947 1_555 1_555
C11 C10 1.365 1_555 1_555
H11 C11 0.951 1_555 1_555
C12 C7 1.372 1_555 1_555
H12 C12 0.950 1_555 1_555
B1 C15 1.651 1_555 1_555
C13 C14 1.362 1_555 1_555
C14 C31 1.366 1_555 1_555
C15 C13 1.396 1_555 1_555
C16 C21 1.387 1_555 1_555
C17 C27 1.369 1_555 1_555
C18 C28 1.389 1_555 1_555
C19 B1 1.655 1_555 1_555
C20 C15 1.383 1_555 1_555
C21 C19 1.365 1_555 1_555
C22 C19 1.383 1_555 1_555
C23 C22 1.387 1_555 1_555
C24 C20 1.370 1_555 1_555
C25 C27 1.406 1_555 1_555
C26 C30 1.353 1_555 1_555
C27 F3 1.335 1_555 1_555
C28 C30 1.363 1_555 1_555
C29 C34 1.397 1_555 1_555
C30 F16 1.360 1_555 1_555
C31 C24 1.391 1_555 1_555
C32 C26 1.368 1_555 1_555
C33 B1 1.653 1_555 1_555
C34 C17 1.364 1_555 1_555
C35 C16 1.375 1_555 1_555
C36 B1 1.669 1_555 1_555
F1 C22 1.363 1_555 1_555
F2 C13 1.365 1_555 1_555
F4 C20 1.365 1_555 1_555
F5 C25 1.341 1_555 1_555
F6 C32 1.356 1_555 1_555
F7 C29 1.334 1_555 1_555
F8 C23 1.357 1_555 1_555
F9 C21 1.375 1_555 1_555
F10 C34 1.371 1_555 1_555
F11 C18 1.333 1_555 1_555
F12 C14 1.353 1_555 1_555
F13 C26 1.373 1_555 1_555
F14 C16 1.365 1_555 1_555
F15 C24 1.339 1_555 1_555
F17 C28 1.351 1_555 1_555
F18 C17 1.365 1_555 1_555
F19 C35 1.341 1_555 1_555
F20 C31 1.350 1_555 1_555
C37 C46 1.448 1_555 1_555
C38 C42 1.454 1_555 1_555
C39 C43 1.433 1_555 1_555
C40 C54 1.440 1_555 1_555
C41 C47 1.416 1_555 1_555
C42 C53 1.395 1_555 1_555
C43 H13 0.949 1_555 1_555
C44 H14 0.991 1_555 1_555
H15 C44 0.993 1_555 1_555
C45 H16 0.951 1_555 1_555
C46 C43 1.357 1_555 1_555
H17 C46 0.950 1_555 1_555
C47 C45 1.359 1_555 1_555
H18 C47 0.948 1_555 1_555
C48 H19 0.979 1_555 1_555
H20 C48 0.979 1_555 1_555
H21 C48 0.980 1_555 1_555
C49 C48 1.533 1_555 1_555
H22 C49 0.989 1_555 1_555
H23 C49 0.990 1_555 1_555
C50 H24 0.990 1_555 1_555
H25 C50 0.990 1_555 1_555
C51 H26 0.990 1_555 1_555
H27 C51 0.991 1_555 1_555
C52 C44 1.481 1_555 1_555
H28 C52 0.981 1_555 1_555
H29 C52 0.979 1_555 1_555
H30 C52 0.979 1_555 1_555
C53 C41 1.400 1_555 1_555
C54 C37 1.386 1_555 1_555
C55 C39 1.403 1_555 1_555
C56 C51 1.509 1_555 1_555
H31 C56 0.981 1_555 1_555
H32 C56 0.981 1_555 1_555
H33 C56 0.979 1_555 1_555
C57 C53 1.478 1_555 1_555
C58 C42 1.386 1_555 1_555
C59 N2 1.334 1_555 1_555
C60 C50 1.490 1_555 1_555
H34 C60 0.980 1_555 1_555
H35 C60 0.979 1_555 1_555
H36 C60 0.978 1_555 1_555
Mn1 N1 1.483 1_555 1_555
N2 C57 1.316 1_555 1_555
N3 C38 1.366 1_555 1_555
N4 C38 1.330 1_555 1_555
N5 C59 1.388 1_555 1_555
O1 C50 1.445 1_555 1_555
O2 C37 1.334 1_555 1_555
O3 C39 1.343 1_555 1_555
O4 C41 1.357 1_555 1_555
C61 H37 0.950 1_555 1_555
C62 C61 1.378 1_555 1_555
H38 C62 0.952 1_555 1_555
C63 C62 1.409 1_555 1_555
H39 C63 0.951 1_555 1_555
C64 H40 0.950 1_555 1_555
C65 C61 1.385 1_555 1_555
H41 C65 0.948 1_555 1_555
C66 C63 1.349 1_555 1_555
H42 C66 0.950 1_555 1_555
C67 H43 0.950 1_555 1_555
C68 C67 1.369 1_555 1_555
H44 C68 0.951 1_555 1_555
C69 C68 1.356 1_555 1_555
H45 C69 0.951 1_555 1_555
C70 C69 1.349 1_555 1_555
H46 C70 0.951 1_555 1_555
C71 C70 1.281 1_555 1_555
H47 C71 0.951 1_555 1_555
C72 C67 1.444 1_555 1_555
H48 C72 0.952 1_555 1_555
C73 H49 0.945 1_555 1_555
C74 C73 1.366 1_555 1_555
H50 C74 0.952 1_555 1_555
C75 C74 1.368 1_555 1_555
H51 C75 0.947 1_555 1_555
C76 C73 1.362 1_555 1_555
H52 C76 0.948 1_555 1_555
C77 C76 1.360 1_555 1_555
H53 C77 0.949 1_555 1_555
C78 C75 1.362 1_555 1_555
H54 C78 0.950 1_555 1_555
C37I C46I 1.448 1_555 1_555
C38I C42I 1.454 1_555 1_555
C39I C43I 1.433 1_555 1_555
C40I N5 1.372 1_555 1_555
C41I C47I 1.416 1_555 1_555
C42I C53I 1.395 1_555 1_555
C43I H13I 0.949 1_555 1_555
C44I H14I 0.991 1_555 1_555
H15I C44I 0.993 1_555 1_555
C45I H16I 0.951 1_555 1_555
C46I C43I 1.357 1_555 1_555
H17I C46I 0.950 1_555 1_555
C47I C45I 1.359 1_555 1_555
H18I C47I 0.948 1_555 1_555
C48I H19I 0.979 1_555 1_555
H20I C48I 0.979 1_555 1_555
H21I C48I 0.980 1_555 1_555
C49I C48I 1.533 1_555 1_555
H22I C49I 0.989 1_555 1_555
H23I C49I 0.990 1_555 1_555
C50I H24I 0.990 1_555 1_555
H25I C50I 0.990 1_555 1_555
C51I H26I 0.990 1_555 1_555
H27I C51I 0.991 1_555 1_555
C52I C44I 1.481 1_555 1_555
H28I C52I 0.981 1_555 1_555
H29I C52I 0.979 1_555 1_555
H30I C52I 0.979 1_555 1_555
C53I C41I 1.400 1_555 1_555
C54I C37I 1.386 1_555 1_555
C55I C59 1.433 1_555 1_555
C56I C51I 1.509 1_555 1_555
H31I C56I 0.981 1_555 1_555
H32I C56I 0.981 1_555 1_555
H33I C56I 0.979 1_555 1_555
C57I C53I 1.478 1_555 1_555
C58I C42I 1.386 1_555 1_555
C59I C55 1.433 1_555 1_555
C60I C50I 1.490 1_555 1_555
H34I C60I 0.980 1_555 1_555
H35I C60I 0.979 1_555 1_555
H36I C60I 0.978 1_555 1_555
N2I C57I 1.316 1_555 1_555
N3I Mn1 1.967 1_555 1_555
N4I C38I 1.330 1_555 1_555
N5I C40 1.372 1_555 1_555
O1I C50I 1.445 1_555 1_555
O2I C37I 1.334 1_555 1_555
O3I C39I 1.343 1_555 1_555
O4I C41I 1.357 1_555 1_555
C5 C6 1.357 1_555 1_555
C11 C12 1.366 1_555 1_555
C18 C33 1.380 1_555 1_555
C23 C35 1.372 1_555 1_555
C25 C36 1.395 1_555 1_555
C29 C36 1.376 1_555 1_555
C32 C33 1.427 1_555 1_555
C40 N4 1.324 1_555 1_555
C44 O4 1.472 1_555 1_555
C45 C58 1.408 1_555 1_555
C49 O3 1.451 1_555 1_555
C51 O2 1.449 1_555 1_555
C54 C55 1.413 1_555 1_555
C57 N3 1.384 1_555 1_555
C58 O1 1.359 1_555 1_555
Mn1 N3 1.967 1_555 1_555
Mn1 N5 1.967 1_555 1_555
Mn1 N5I 1.967 1_555 1_555
C64 C65 1.357 1_555 1_555
C64 C66 1.391 1_555 1_555
C71 C72 1.394 1_555 1_555
C77 C78 1.374 1_555 1_555
C38I N3I 1.366 1_555 1_555
C39I C55I 1.403 1_555 1_555
C40I C54I 1.440 1_555 1_555
C40I N4I 1.324 1_555 1_555
C44I O4I 1.472 1_555 1_555
C45I C58I 1.408 1_555 1_555
C49I O3I 1.451 1_555 1_555
C51I O2I 1.449 1_555 1_555
C54I C55I 1.413 1_555 1_555
C57I N3I 1.384 1_555 1_555
C58I O1I 1.359 1_555 1_555
C59I N2I 1.334 1_555 1_555
C59I N5I 1.388 1_555 1_555
#END

data_CSD_CIF_VADBAD
_audit_creation_date 1999-03-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VADBAD
_chemical_formula_sum 'C52 H44 Mn1 N5 O2 P2'
_chemical_formula_moiety
;
2(C24 H20 P1 1+),C4 Mn1 N5 2-,2(H2 O1)
;
_journal_coden_Cambridge 9
_journal_volume 37
_journal_year 1998
_journal_page_first 1767
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"J.Bendix"
"K.Meyer"
"T.Weyhermuller"
"E.Bill"
"N.Metzler-Nolte"
"K.Wieghardt"
_chemical_name_systematic
;
bis(Tetraphenylphosphonium) tetracyano-nitridomanganate(v) dihydrate
;
_cell_volume   2309.400
_exptl_crystal_colour 'pink-violet'
_exptl_crystal_density_diffrn 1.277
_exptl_special_details
;
Atom coordinates for C73-74 are missing from the supplementary material; we 
calculate C73 x=0.4648, y=0.5767, z=0.2067; C74 x=0.5507, y=0.6528, z=0.2617
;
_exptl_crystal_description 'needles'
_diffrn_ambient_temperature 100
#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 12.050(1)
_cell_length_b 12.310(1)
_cell_length_c 16.685(2)
_cell_angle_alpha 97.88(2)
_cell_angle_beta 109.33(2)
_cell_angle_gamma 90.55(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.35
N 0.55
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
Mn1 Mn 0.0214(1) 0.7478(1) 0.2503(1)
N1 N -0.0370(1) 0.6503(1) 0.1837(1)
C1 C 0.0277(2) 0.8578(1) 0.1751(1)
N2 N 0.0286(1) 0.9193(1) 0.1283(1)
C2 C 0.1921(2) 0.7358(1) 0.2727(1)
N3 N 0.2928(1) 0.7351(1) 0.2858(1)
C3 C 0.0371(2) 0.6836(1) 0.3568(1)
N4 N 0.0408(2) 0.6412(1) 0.4154(1)
C4 C -0.1082(2) 0.8311(1) 0.2709(1)
N5 N -0.1822(1) 0.8834(1) 0.2824(1)
P1 P 0.3307(1) 0.1822(1) 0.3423(1)
C5 C 0.4373(2) 0.2909(1) 0.4046(1)
C6 C 0.4643(2) 0.3729(1) 0.3626(1)
C7 C 0.5612(2) 0.4454(2) 0.4047(1)
C8 C 0.6305(2) 0.4375(2) 0.4882(1)
C9 C 0.6031(2) 0.3579(2) 0.5307(1)
C10 C 0.5071(2) 0.2837(1) 0.4893(1)
C11 C 0.2726(2) 0.1164(1) 0.4111(1)
C12 C 0.2231(2) 0.1800(2) 0.4653(1)
C13 C 0.1757(2) 0.1309(2) 0.5172(1)
C14 C 0.1767(2) 0.0175(2) 0.5155(1)
C15 C 0.2253(2) -0.0459(2) 0.4625(1)
C16 C 0.2742(2) 0.0022(2) 0.4103(1)
C17 C 0.2155(1) 0.2424(1) 0.2640(1)
C18 C 0.1616(2) 0.3319(2) 0.2939(1)
C19 C 0.0771(2) 0.3848(2) 0.2360(1)
C20 C 0.0451(2) 0.3482(2) 0.1485(1)
C21 C 0.0966(2) 0.2592(2) 0.1184(1)
C22 C 0.1829(2) 0.2063(2) 0.1756(1)
C23 C 0.4069(2) 0.0850(1) 0.2913(1)
C24 C 0.5292(2) 0.1007(1) 0.3131(1)
C25 C 0.5910(2) 0.0239(1) 0.2782(1)
C26 C 0.5309(2) -0.0681(1) 0.2223(1)
C27 C 0.4099(2) -0.0842(1) 0.2007(1)
C28 C 0.3465(2) -0.0077(1) 0.2350(1)
P2 P 0.6581(1) 0.3453(1) 0.1238(1)
C29 C 0.7551(1) 0.2735(1) 0.2043(1)
C30 C 0.7688(2) 0.3035(2) 0.2911(1)
C31 C 0.8460(2) 0.2489(2) 0.3526(1)
C32 C 0.9078(2) 0.1640(2) 0.3279(1)
C33 C 0.8935(2) 0.1330(2) 0.2420(1)
C34 C 0.8177(2) 0.1872(1) 0.1801(1)
C35 C 0.5286(1) 0.2604(1) 0.0591(1)
C36 C 0.4594(2) 0.2907(1) -0.0194(1)
C37 C 0.3555(2) 0.2304(1) -0.0683(1)
C38 C 0.3204(2) 0.1394(2) -0.0396(1)
C39 C 0.3892(2) 0.1085(2) 0.0374(1)
C40 C 0.4932(2) 0.1688(2) 0.0876(1)
C41 C 0.6154(2) 0.4670(1) 0.1768(1)
C42 C 0.4964(2) 0.4829(2) 0.1642(1)
C43 C 0.46480 0.57670 0.20670
C44 C 0.55070 0.65280 0.26170
C45 C 0.6692(2) 0.6381(1) 0.2744(1)
C46 C 0.7025(2) 0.5450(1) 0.2328(1)
C47 C 0.7291(1) 0.3819(1) 0.0504(1)
C48 C 0.7552(2) 0.2973(1) -0.0050(1)
C49 C 0.8119(2) 0.3227(2) -0.0606(1)
C50 C 0.8413(2) 0.4314(2) -0.0627(1)
C51 C 0.8146(2) 0.5153(2) -0.0089(1)
C52 C 0.7585(2) 0.4912(1) 0.0480(1)
O1 O 0.1446(1) 0.9579(1) 0.0020(1)
O2 O -0.1225(2) 0.5695(1) 0.5067(1)
H1 H 0.4163(2) 0.3789(1) 0.3055(1)
H2 H 0.5802(2) 0.5008(2) 0.3761(1)
H3 H 0.6974(2) 0.4870(2) 0.5164(1)
H4 H 0.6500(2) 0.3540(2) 0.5885(1)
H5 H 0.4889(2) 0.2284(1) 0.5183(1)
H6 H 0.2220(2) 0.2573(2) 0.4663(1)
H7 H 0.1426(2) 0.1744(2) 0.5541(1)
H8 H 0.1438(2) -0.0162(2) 0.5511(1)
H9 H 0.2254(2) -0.1232(2) 0.4616(1)
H10 H 0.3083(2) -0.0418(2) 0.3743(1)
H11 H 0.1829(2) 0.3563(2) 0.3539(1)
H12 H 0.0412(2) 0.4460(2) 0.2563(1)
H13 H -0.0126(2) 0.3846(2) 0.1090(1)
H14 H 0.0731(2) 0.2338(2) 0.0585(1)
H15 H 0.2194(2) 0.1460(2) 0.1547(1)
H16 H 0.5699(2) 0.1638(1) 0.3517(1)
H17 H 0.6739(2) 0.0344(1) 0.2926(1)
H18 H 0.5730(2) -0.1206(1) 0.1986(1)
H19 H 0.3698(2) -0.1475(1) 0.1624(1)
H20 H 0.2636(2) -0.0186(1) 0.2203(1)
H21 H 0.7256(2) 0.3610(2) 0.3081(1)
H22 H 0.8563(2) 0.2699(2) 0.4117(1)
H23 H 0.9603(2) 0.1269(2) 0.3701(1)
H24 H 0.9357(2) 0.0743(2) 0.2254(1)
H25 H 0.8083(2) 0.1657(1) 0.1212(1)
H26 H 0.4837(2) 0.3526(1) -0.0391(1)
H27 H 0.3084(2) 0.2512(1) -0.1213(1)
H28 H 0.2490(2) 0.0983(2) -0.0730(1)
H29 H 0.3652(2) 0.0457(2) 0.0562(1)
H30 H 0.5397(2) 0.1478(2) 0.1408(1)
H31 H 0.4373(2) 0.4303(2) 0.1267(1)
H32 H 0.3842(2) 0.5876(2) 0.1989(1)
H33 H 0.5285(2) 0.7164(2) 0.2909(1)
H34 H 0.7274(2) 0.6917(1) 0.3115(1)
H35 H 0.7835(2) 0.5341(1) 0.2421(1)
H36 H 0.7340(2) 0.2230(1) -0.0044(1)
H37 H 0.8308(2) 0.2655(2) -0.0974(1)
H38 H 0.8799(2) 0.4483(2) -0.1012(1)
H39 H 0.8345(2) 0.5896(2) -0.0107(1)
H40 H 0.7404(2) 0.5488(1) 0.0849(1)
H41 H 0.1126(21) 0.9482(19) 0.0381(16)
H42 H 0.0939(21) 0.9892(20) -0.0339(16)
H43 H -0.0745(28) 0.5834(25) 0.4816(21)
H44 H -0.0943(28) 0.5098(27) 0.5275(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
Mn1 N1 1.507 1_555 1_555
C1 Mn1 1.985 1_555 1_555
N2 C1 1.162 1_555 1_555
C2 Mn1 1.976 1_555 1_555
N3 C2 1.160 1_555 1_555
C3 Mn1 1.996 1_555 1_555
N4 C3 1.158 1_555 1_555
C4 Mn1 1.974 1_555 1_555
N5 C4 1.156 1_555 1_555
P1 C5 1.795 1_555 1_555
C5 C6 1.398 1_555 1_555
C6 C7 1.385 1_555 1_555
C7 C8 1.384 1_555 1_555
C8 C9 1.383 1_555 1_555
C9 C10 1.388 1_555 1_555
C10 C5 1.400 1_555 1_555
C11 P1 1.800 1_555 1_555
C12 C11 1.399 1_555 1_555
C13 C12 1.380 1_555 1_555
C14 C13 1.393 1_555 1_555
C15 C14 1.377 1_555 1_555
C16 C11 1.404 1_555 1_555
C17 P1 1.808 1_555 1_555
C18 C17 1.401 1_555 1_555
C19 C18 1.389 1_555 1_555
C20 C19 1.388 1_555 1_555
C21 C20 1.381 1_555 1_555
C22 C17 1.400 1_555 1_555
C23 P1 1.805 1_555 1_555
C24 C23 1.401 1_555 1_555
C25 C24 1.392 1_555 1_555
C26 C25 1.387 1_555 1_555
C27 C26 1.386 1_555 1_555
C28 C23 1.397 1_555 1_555
P2 C29 1.805 1_555 1_555
C29 C30 1.398 1_555 1_555
C30 C31 1.393 1_555 1_555
C31 C32 1.384 1_555 1_555
C32 C33 1.384 1_555 1_555
C33 C34 1.386 1_555 1_555
C34 C29 1.400 1_555 1_555
C35 P2 1.799 1_555 1_555
C36 C35 1.402 1_555 1_555
C37 C36 1.387 1_555 1_555
C38 C37 1.391 1_555 1_555
C39 C38 1.385 1_555 1_555
C40 C35 1.397 1_555 1_555
C41 P2 1.801 1_555 1_555
C42 C41 1.399 1_555 1_555
C43 C42 1.394 1_555 1_555
C44 C43 1.381 1_555 1_555
C45 C44 1.390 1_555 1_555
C46 C41 1.408 1_555 1_555
C47 P2 1.809 1_555 1_555
C48 C47 1.405 1_555 1_555
C49 C48 1.386 1_555 1_555
C50 C49 1.389 1_555 1_555
C51 C50 1.385 1_555 1_555
C52 C47 1.397 1_555 1_555
O1 H41 0.836 1_555 1_555
O2 H43 0.847 1_555 1_555
H1 C6 0.950 1_555 1_555
H2 C7 0.951 1_555 1_555
H3 C8 0.950 1_555 1_555
H4 C9 0.951 1_555 1_555
H5 C10 0.950 1_555 1_555
H6 C12 0.950 1_555 1_555
H7 C13 0.949 1_555 1_555
H8 C14 0.950 1_555 1_555
H9 C15 0.950 1_555 1_555
H10 C16 0.949 1_555 1_555
H11 C18 0.951 1_555 1_555
H12 C19 0.950 1_555 1_555
H13 C20 0.950 1_555 1_555
H14 C21 0.950 1_555 1_555
H15 C22 0.950 1_555 1_555
H16 C24 0.951 1_555 1_555
H17 C25 0.950 1_555 1_555
H18 C26 0.949 1_555 1_555
H19 C27 0.949 1_555 1_555
H20 C28 0.950 1_555 1_555
H21 C30 0.950 1_555 1_555
H22 C31 0.950 1_555 1_555
H23 C32 0.950 1_555 1_555
H24 C33 0.950 1_555 1_555
H25 C34 0.950 1_555 1_555
H26 C36 0.950 1_555 1_555
H27 C37 0.950 1_555 1_555
H28 C38 0.951 1_555 1_555
H29 C39 0.950 1_555 1_555
H30 C40 0.951 1_555 1_555
H31 C42 0.950 1_555 1_555
H32 C43 0.950 1_555 1_555
H33 C44 0.953 1_555 1_555
H34 C45 0.950 1_555 1_555
H35 C46 0.950 1_555 1_555
H36 C48 0.950 1_555 1_555
H37 C49 0.950 1_555 1_555
H38 C50 0.951 1_555 1_555
H39 C51 0.950 1_555 1_555
H40 C52 0.950 1_555 1_555
H42 O1 0.840 1_555 1_555
H44 O2 0.879 1_555 1_555
C15 C16 1.390 1_555 1_555
C21 C22 1.394 1_555 1_555
C27 C28 1.398 1_555 1_555
C39 C40 1.393 1_555 1_555
C45 C46 1.390 1_555 1_555
C51 C52 1.394 1_555 1_555
#END

data_CSD_CIF_VADBAD01
_audit_creation_date 2010-09-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VADBAD01
_database_code_depnum_ccdc_archive 'CCDC 730581'
_chemical_formula_sum 'C52 H44 Mn1 N5 O2 P2'
_chemical_formula_moiety
;
2(C24 H20 P1 1+),C4 Mn1 N5 2-,2(H2 O1)
;
_journal_coden_Cambridge 580
_journal_volume 29
_journal_year 2010
_journal_page_first 470
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"H.J.van der Westhuizen"
"A.Roodt"
"R.Meijboom"
_chemical_name_systematic
;
bis(Tetraphenylphosphonium) tetracyano-nitridomanganate(v) dihydrate
;
_cell_volume   2345.190
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.257
_exptl_crystal_description 'cuboid'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0456
_refine_ls_wR_factor_gt 0.0456
_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 12.1025(17)
_cell_length_b 12.3372(17)
_cell_length_c 16.781(2)
_cell_angle_alpha 97.511(3)
_cell_angle_beta 108.993(3)
_cell_angle_gamma 90.560(3)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.21
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
Mn1 Mn 0.48569(3) 0.25500(3) 0.25212(2)
P1 P 0.16885(5) 0.81881(5) 0.15600(4)
P2 P 0.84194(5) 0.65585(5) 0.37538(4)
N1 N 0.5435(2) 0.3522(2) 0.31630(15)
C1 C 0.6138(2) 0.1722(2) 0.23213(15)
N2 N 0.6875(2) 0.1219(2) 0.22115(15)
C2 C 0.4771(2) 0.1466(2) 0.32696(16)
N3 N 0.4746(2) 0.0868(2) 0.37302(16)
C3 C 0.3178(2) 0.2709(2) 0.23182(16)
N4 N 0.2202(2) 0.2760(2) 0.22109(16)
C4 C 0.4681(2) 0.3152(2) 0.14502(17)
N5 N 0.4627(2) 0.3549(2) 0.08592(17)
C5 C 0.2291(2) 0.8834(2) 0.08829(15)
C6 C 0.2787(2) 0.8201(2) 0.03541(17)
H1 H 0.27930 0.74460 0.03490
C7 C 0.3268(3) 0.8679(3) -0.01603(19)
H2 H 0.35950 0.82490 -0.05140
C8 C 0.3265(3) 0.9778(3) -0.0152(2)
H3 H 0.35880 1.00970 -0.05040
C9 C 0.2795(3) 1.0422(3) 0.0367(2)
H4 H 0.28060 1.11770 0.03720
C10 C 0.2303(3) 0.9951(2) 0.08844(19)
H5 H 0.19790 1.03900 0.12350
C11 C 0.0976(2) 0.9179(2) 0.20741(14)
C12 C 0.1600(2) 1.0073(2) 0.26316(16)
H6 H 0.24080 1.01560 0.27670
C13 C 0.0998(3) 1.0847(2) 0.29874(18)
H7 H 0.14070 1.14500 0.33650
C14 C -0.0189(3) 1.0722(3) 0.2784(2)
H8 H -0.05810 1.12450 0.30230
C15 C -0.0804(3) 0.9845(3) 0.22363(19)
H9 H -0.16120 0.97720 0.21040
C16 C -0.0234(2) 0.9066(2) 0.18779(16)
H10 H -0.06560 0.84650 0.15050
C17 C 0.0604(2) 0.7150(2) 0.09366(14)
C18 C -0.0057(2) 0.7245(2) 0.01002(17)
H11 H 0.01460 0.77850 -0.01730
C19 C -0.1018(3) 0.6530(3) -0.0322(2)
H12 H -0.14650 0.65900 -0.08800
C20 C -0.1312(3) 0.5731(3) 0.0083(2)
H13 H -0.19660 0.52590 -0.02010
C21 C -0.0660(3) 0.5625(3) 0.0892(2)
H14 H -0.08610 0.50750 0.11570
C22 C 0.0299(2) 0.6327(2) 0.13219(16)
H15 H 0.07450 0.62460 0.18760
C23 C 0.2801(2) 0.7547(2) 0.23196(15)
C24 C 0.3313(2) 0.6661(2) 0.20246(19)
H16 H 0.30960 0.64220 0.14430
C25 C 0.4146(3) 0.6124(3) 0.2588(2)
H17 H 0.44750 0.55160 0.23850
C26 C 0.4484(2) 0.6480(3) 0.3432(2)
H18 H 0.50510 0.61200 0.38090
C27 C 0.4000(3) 0.7361(3) 0.37326(19)
H19 H 0.42440 0.76050 0.43140
C28 C 0.3147(2) 0.7901(2) 0.31827(17)
H20 H 0.28110 0.84970 0.33940
C29 C 0.74678(19) 0.7281(2) 0.29641(15)
C30 C 0.6871(2) 0.8143(2) 0.32018(18)
H21 H 0.69720 0.83570 0.37750
C31 C 0.6124(3) 0.8691(3) 0.2595(2)
H22 H 0.57240 0.92700 0.27620
C32 C 0.5969(3) 0.8394(3) 0.1763(2)
H23 H 0.54640 0.87690 0.13590
C33 C 0.6546(3) 0.7553(3) 0.15134(19)
H24 H 0.64310 0.73490 0.09380
C34 C 0.7306(3) 0.6994(2) 0.21110(17)
H25 H 0.77070 0.64230 0.19350
C35 C 0.9693(2) 0.7404(2) 0.43941(14)
C36 C 1.0353(2) 0.7120(2) 0.51764(15)
H26 H 1.01070 0.65260 0.53770
C37 C 1.1370(2) 0.7717(2) 0.56539(17)
H27 H 1.18130 0.75240 0.61770
C38 C 1.1733(2) 0.8594(3) 0.53634(19)
H28 H 1.24240 0.89940 0.56890
C39 C 1.1085(3) 0.8886(3) 0.4594(2)
H29 H 1.13370 0.94830 0.43990
C40 C 1.0060(2) 0.8295(2) 0.41067(17)
H30 H 0.96180 0.84960 0.35870
C41 C 0.8858(2) 0.5364(2) 0.32279(14)
C42 C 1.0037(2) 0.5221(2) 0.33427(16)
H31 H 1.06030 0.57370 0.37060
C43 C 1.0363(3) 0.4318(3) 0.29188(19)
H32 H 1.11520 0.42270 0.29960
C44 C 0.9547(3) 0.3559(3) 0.2390(2)
H33 H 0.97790 0.29530 0.21050
C45 C 0.8367(3) 0.3677(2) 0.22693(18)
H34 H 0.78110 0.31490 0.19110
C46 C 0.8025(2) 0.4588(2) 0.26881(17)
H35 H 0.72360 0.46780 0.26060
C47 C 0.77054(18) 0.6172(2) 0.44727(14)
C48 C 0.7456(2) 0.5093(2) 0.45133(16)
H36 H 0.76620 0.45380 0.41660
C49 C 0.6901(2) 0.4837(2) 0.50698(17)
H37 H 0.67340 0.41080 0.50960
C50 C 0.6595(2) 0.5647(3) 0.55826(17)
H38 H 0.62160 0.54670 0.59530
C51 C 0.6842(2) 0.6720(3) 0.55532(15)
H39 H 0.66330 0.72690 0.59040
C52 C 0.7401(2) 0.6993(2) 0.50059(15)
H40 H 0.75750 0.77250 0.49910
O1 O 0.35718(18) 0.0417(2) 0.49711(15)
O2 O 0.6255(3) 0.4364(3) -0.0026(2)
H41 H 0.389(4) 0.055(3) 0.454(3)
H42 H 0.407(4) 0.019(4) 0.530(3)
H43 H 0.580(4) 0.413(3) 0.033(3)
H44 H 0.590(4) 0.501(4) -0.034(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
Mn1 N1 1.498 1_555 1_555
P1 C5 1.795 1_555 1_555
P2 C29 1.792 1_555 1_555
C1 Mn1 1.960 1_555 1_555
N2 C1 1.141 1_555 1_555
C2 Mn1 1.974 1_555 1_555
N3 C2 1.143 1_555 1_555
C3 Mn1 1.964 1_555 1_555
N4 C3 1.139 1_555 1_555
C4 Mn1 1.982 1_555 1_555
N5 C4 1.146 1_555 1_555
C5 C6 1.390 1_555 1_555
C6 H1 0.930 1_555 1_555
C7 C6 1.373 1_555 1_555
H2 C7 0.930 1_555 1_555
C8 C7 1.354 1_555 1_555
H3 C8 0.930 1_555 1_555
C9 C8 1.365 1_555 1_555
H4 C9 0.930 1_555 1_555
C10 C5 1.378 1_555 1_555
H5 C10 0.930 1_555 1_555
C11 P1 1.792 1_555 1_555
C12 C11 1.384 1_555 1_555
H6 C12 0.930 1_555 1_555
C13 C12 1.395 1_555 1_555
H7 C13 0.930 1_555 1_555
C14 C13 1.366 1_555 1_555
H8 C14 0.930 1_555 1_555
C15 C14 1.360 1_555 1_555
H9 C15 0.930 1_555 1_555
C16 C11 1.394 1_555 1_555
H10 C16 0.930 1_555 1_555
C17 P1 1.783 1_555 1_555
C18 C17 1.392 1_555 1_555
H11 C18 0.930 1_555 1_555
C19 C18 1.383 1_555 1_555
H12 C19 0.930 1_555 1_555
C20 C19 1.373 1_555 1_555
H13 C20 0.930 1_555 1_555
C21 C20 1.354 1_555 1_555
H14 C21 0.929 1_555 1_555
C22 C17 1.380 1_555 1_555
H15 C22 0.930 1_555 1_555
C23 P1 1.797 1_555 1_555
C24 C23 1.377 1_555 1_555
H16 C24 0.930 1_555 1_555
C25 C24 1.380 1_555 1_555
H17 C25 0.930 1_555 1_555
C26 C25 1.350 1_555 1_555
H18 C26 0.930 1_555 1_555
C27 C26 1.357 1_555 1_555
H19 C27 0.929 1_555 1_555
C28 C23 1.378 1_555 1_555
H20 C28 0.929 1_555 1_555
C29 C30 1.380 1_555 1_555
C30 H21 0.931 1_555 1_555
C31 C30 1.380 1_555 1_555
H22 C31 0.931 1_555 1_555
C32 C31 1.347 1_555 1_555
H23 C32 0.930 1_555 1_555
C33 C32 1.353 1_555 1_555
H24 C33 0.929 1_555 1_555
C34 C29 1.377 1_555 1_555
H25 C34 0.930 1_555 1_555
C35 P2 1.793 1_555 1_555
C36 C35 1.388 1_555 1_555
H26 C36 0.930 1_555 1_555
C37 C36 1.373 1_555 1_555
H27 C37 0.930 1_555 1_555
C38 C37 1.367 1_555 1_555
H28 C38 0.930 1_555 1_555
C39 C38 1.371 1_555 1_555
H29 C39 0.931 1_555 1_555
C40 C35 1.381 1_555 1_555
H30 C40 0.929 1_555 1_555
C41 P2 1.792 1_555 1_555
C42 C41 1.393 1_555 1_555
H31 C42 0.930 1_555 1_555
C43 C42 1.374 1_555 1_555
H32 C43 0.931 1_555 1_555
C44 C43 1.354 1_555 1_555
H33 C44 0.930 1_555 1_555
C45 C44 1.388 1_555 1_555
H34 C45 0.930 1_555 1_555
C46 C41 1.383 1_555 1_555
H35 C46 0.929 1_555 1_555
C47 P2 1.803 1_555 1_555
C48 C47 1.377 1_555 1_555
H36 C48 0.930 1_555 1_555
C49 C48 1.380 1_555 1_555
H37 C49 0.930 1_555 1_555
C50 C49 1.366 1_555 1_555
H38 C50 0.930 1_555 1_555
C51 C50 1.365 1_555 1_555
H39 C51 0.930 1_555 1_555
C52 C47 1.395 1_555 1_555
H40 C52 0.931 1_555 1_555
O1 H41 0.954 1_555 1_555
O2 H43 1.000 1_555 1_555
H42 O1 0.757 1_555 1_555
H44 O2 1.033 1_555 1_555
C9 C10 1.381 1_555 1_555
C15 C16 1.376 1_555 1_555
C21 C22 1.375 1_555 1_555
C27 C28 1.384 1_555 1_555
C33 C34 1.386 1_555 1_555
C39 C40 1.380 1_555 1_555
C45 C46 1.386 1_555 1_555
C51 C52 1.377 1_555 1_555
#END

data_CSD_CIF_VAQQUZ
_audit_creation_date 1999-03-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD VAQQUZ
_chemical_formula_sum 'C19 H45 Cr1 N3 Si2'
_chemical_formula_moiety
;
C19 H45 Cr1 N3 Si2
;
_journal_coden_Cambridge 580
_journal_volume 17
_journal_year 1998
_journal_page_first 675
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"A.L.Odom"
"C.C.Cummins"
_chemical_name_systematic
;
(1-N-t-Butylimino-2-trimethylsilylethyl)-(di-isopropylamido)-((trimethylsilyl)
methyl)-nitrido-chromium(vi)
;
_chemical_melting_point 356.15
_cell_volume   1316.629
_exptl_crystal_colour 'yellow-green'
_exptl_crystal_density_diffrn 1.069
_exptl_special_details
;
Melting point range 356.15-357.15K

;
_diffrn_ambient_temperature 193
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0924
_refine_ls_wR_factor_gt 0.0924
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
_cell_length_a 7.6178(10)
_cell_length_b 10.1373(14)
_cell_length_c 18.181(2)
_cell_angle_alpha 89.358(2)
_cell_angle_beta 80.999(2)
_cell_angle_gamma 71.845(2)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cr 1.35
N 0.63
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.1060(7) 1.3036(5) -0.4988(4)
Cr2 Cr 0.0294(6) 0.7831(5) -0.0128(3)
Si1 Si 0.3373(12) 1.0347(9) -0.3617(4)
Si2 Si 0.3330(12) 1.3674(8) -0.6909(4)
Si3 Si -0.1909(10) 0.7166(8) 0.1805(4)
Si4 Si -0.1984(10) 1.0501(8) -0.1502(4)
N1 N -0.0927(27) 1.4293(18) -0.4483(9)
N2 N 0.1470(29) 1.1245(21) -0.5427(11)
N3 N 0.2882(26) 1.3497(18) -0.5007(10)
N4 N 0.2265(26) 0.6367(18) -0.0539(9)
N5 N 0.0000(28) 0.9444(20) 0.0483(10)
N6 N -0.1430(24) 0.7628(16) -0.0358(9)
C1 C 0.1148(32) 1.1193(21) -0.4056(12)
C2 C 0.3227(42) 1.1603(28) -0.2863(14)
C3 C 0.3707(39) 0.8610(25) -0.3271(14)
C4 C 0.5447(52) 1.0160(37) -0.4293(19)
C5 C 0.0344(39) 0.7178(30) 0.1158(14)
C6 C -0.2013(46) 0.5454(30) 0.1600(17)
C7 C -0.4089(40) 0.8330(27) 0.1475(15)
C8 C -0.2129(52) 0.7509(35) 0.2817(17)
C9 C -0.0131(40) 1.6549(26) -0.4615(14)
C10 C -0.0985(43) 1.5643(29) -0.4150(15)
C11 C -0.0272(40) 1.5304(27) -0.3387(13)
C12 C -0.3943(38) 1.5323(25) -0.5042(14)
C13 C -0.2742(32) 1.4109(23) -0.4547(12)
C14 C -0.3782(29) 1.3981(21) -0.3916(11)
C15 C 0.1114(28) 1.2606(21) -0.5876(11)
C16 C 0.1095(32) 1.3418(24) -0.6579(12)
C17 C 0.3386(48) 1.3477(32) -0.7945(16)
C18 C 0.5294(40) 1.2303(27) -0.6620(14)
C19 C 0.3298(48) 1.5515(31) -0.6752(17)
C20 C 0.1864(41) 0.9915(29) -0.5917(15)
C21 C 0.2571(51) 1.0015(36) -0.6716(18)
C22 C 0.3266(41) 0.8850(28) -0.5642(14)
C23 C -0.0166(38) 0.9674(27) -0.5734(14)
C24 C 0.5137(51) 0.5545(34) -0.0018(18)
C25 C 0.4085(38) 0.6566(28) -0.0421(13)
C26 C 0.5303(49) 0.6641(33) -0.1306(17)
C27 C 0.1538(60) 0.4258(39) -0.0578(21)
C28 C 0.2486(36) 0.5175(24) -0.1034(12)
C29 C 0.1584(58) 0.5569(39) -0.1703(19)
C30 C 0.0133(24) 0.9415(18) -0.0388(10)
C31 C 0.0222(29) 1.0136(21) -0.110(1)
C32 C -0.1784(54) 0.9184(34) -0.2263(18)
C33 C -0.4162(38) 1.0650(26) -0.0814(14)
C34 C -0.2172(53) 1.2278(35) -0.1958(19)
C35 C -0.0137(36) 1.0781(25) 0.0826(13)
C36 C -0.170(6) 1.2008(41) 0.0515(21)
C37 C 0.1581(59) 1.1105(41) 0.0659(21)
C38 C -0.0532(41) 1.0741(29) 0.1631(14)
H1 H 0.0109(32) 1.1593(21) -0.3641(12)
H2 H 0.0853(32) 1.0434(21) -0.4297(12)
H3 H 0.2099(42) 1.1700(28) -0.2497(14)
H4 H 0.3169(42) 1.2507(28) -0.3074(14)
H5 H 0.4335(42) 1.1268(28) -0.2619(14)
H6 H 0.2632(39) 0.8616(25) -0.2895(14)
H7 H 0.4851(39) 0.8315(25) -0.3048(14)
H8 H 0.3818(39) 0.7963(25) -0.3685(14)
H9 H 0.5383(52) 1.1060(37) -0.4510(19)
H10 H 0.5527(52) 0.9484(37) -0.4688(19)
H11 H 0.6555(52) 0.9837(37) -0.4048(19)
H12 H 0.1249(39) 0.6232(30) 0.1151(14)
H13 H 0.0870(39) 0.7807(30) 0.1399(14)
H14 H -0.1895(46) 0.5312(30) 0.1060(17)
H15 H -0.3213(46) 0.5371(30) 0.1844(17)
H16 H -0.0988(46) 0.4752(30) 0.1785(17)
H17 H -0.4184(40) 0.9305(27) 0.1559(15)
H18 H -0.5195(40) 0.8148(27) 0.1753(15)
H19 H -0.4018(40) 0.8140(27) 0.0942(15)
H20 H -0.2064(52) 0.8443(35) 0.2906(17)
H21 H -0.1107(52) 0.6822(35) 0.3013(17)
H22 H -0.3332(52) 0.7443(35) 0.3070(17)
H23 H -0.0652(40) 1.6707(26) -0.5081(14)
H24 H 0.1226(40) 1.6102(26) -0.4729(14)
H25 H -0.040(4) 1.7440(26) -0.4347(14)
H26 H -0.2343(43) 1.6185(2) -0.4021(15)
H27 H -0.0907(40) 1.4699(27) -0.3114(13)
H28 H -0.0544(40) 1.6169(27) -0.3093(13)
H29 H 0.1081(40) 1.4832(27) -0.3476(13)
H30 H -0.3144(38) 1.5399(25) -0.5508(14)
H31 H -0.4377(38) 1.6213(25) -0.4759(14)
H32 H -0.5024(38) 1.5082(25) -0.5155(14)
H33 H -0.2443(32) 1.3215(23) -0.4839(12)
H34 H -0.3038(29) 1.3253(21) -0.3630(11)
H35 H -0.4862(29) 1.3732(21) -0.4023(11)
H36 H -0.4218(29) 1.4865(21) -0.3626(11)
H37 H 0.0119(32) 1.4335(24) -0.6481(12)
H38 H 0.0765(32) 1.2916(24) -0.6973(12)
H39 H 0.4546(48) 1.3592(32) -0.8214(16)
H40 H 0.2309(48) 1.4186(32) -0.8094(16)
H41 H 0.3333(48) 1.2552(32) -0.8065(16)
H42 H 0.647(4) 1.2484(27) -0.6811(14)
H43 H 0.5331(40) 1.1400(27) -0.6822(14)
H44 H 0.5128(40) 1.2293(27) -0.6075(14)
H45 H 0.4537(48) 1.5594(31) -0.6940(17)
H46 H 0.2974(48) 1.5764(31) -0.6218(17)
H47 H 0.2366(48) 1.6144(31) -0.7017(17)
H48 H 0.1639(51) 1.0744(36) -0.6933(18)
H49 H 0.2800(51) 0.9124(36) -0.6979(18)
H50 H 0.3741(51) 1.0244(36) -0.6763(18)
H51 H 0.2861(41) 0.8745(28) -0.5112(14)
H52 H 0.4428(41) 0.9092(28) -0.5704(14)
H53 H 0.3482(41) 0.7975(28) -0.5918(14)
H54 H -0.1100(38) 1.0433(27) -0.5933(14)
H55 H -0.0526(38) 0.9657(27) -0.5193(14)
H56 H -0.0098(38) 0.8788(27) -0.5966(14)
H57 H 0.4417(51) 0.5526(34) 0.0476(18)
H58 H 0.6291(51) 0.5743(34) 0.0036(18)
H59 H 0.5451(51) 0.4642(34) -0.0280(18)
H60 H 0.3796(38) 0.7481(28) -0.0151(13)
H61 H 0.4523(49) 0.7375(33) -0.1579(17)
H62 H 0.5613(49) 0.5746(33) -0.1577(17)
H63 H 0.6458(49) 0.6846(33) -0.1262(17)
H64 H 0.2122(60) 0.3987(39) -0.0132(21)
H65 H 0.1671(60) 0.3424(39) -0.0877(21)
H66 H 0.0207(60) 0.4769(39) -0.0428(21)
H67 H 0.3846(36) 0.4658(24) -0.1188(12)
H68 H 0.2185(58) 0.6163(39) -0.2005(19)
H69 H 0.0252(58) 0.6075(39) -0.1549(19)
H70 H 0.1717(58) 0.4729(39) -0.1998(19)
H71 H 0.1280(29) 0.9552(21) -0.1463(10)
H72 H 0.0463(29) 1.1022(21) -0.1015(10)
H73 H -0.2968(54) 0.9413(34) -0.2458(18)
H74 H -0.1505(54) 0.8255(34) -0.2060(18)
H75 H -0.0775(54) 0.9201(34) -0.2667(18)
H76 H -0.5237(38) 1.0841(26) -0.1078(14)
H77 H -0.4372(38) 1.1409(26) -0.0449(14)
H78 H -0.4012(38) 0.9776(26) -0.0556(14)
H79 H -0.3302(53) 1.2578(35) -0.2191(19)
H80 H -0.1068(53) 1.2176(35) -0.2338(19)
H81 H -0.2242(53) 1.2973(35) -0.1575(19)
H82 H -0.2905(60) 1.1829(41) 0.0618(21)
H83 H -0.1344(60) 1.2054(41) -0.0025(21)
H84 H -0.1809(60) 1.2893(41) 0.0759(21)
H85 H 0.1915(59) 1.1142(41) 0.0118(21)
H86 H 0.2577(59) 1.0387(41) 0.0851(21)
H87 H 0.1424(59) 1.2008(41) 0.0895(21)
H88 H -0.1698(41) 1.0517(29) 0.1775(14)
H89 H -0.0664(41) 1.1650(29) 0.1854(14)
H90 H 0.0497(41) 1.0030(29) 0.1808(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
Cr1 N1 1.774 1_555 1_555
Cr2 N4 1.817 1_555 1_555
Si1 C1 1.936 1_555 1_555
Si2 C16 1.811 1_555 1_555
Si3 C5 1.926 1_555 1_555
Si4 C31 1.867 1_555 1_555
N1 C10 1.488 1_555 1_555
N2 Cr1 1.906 1_555 1_555
N3 Cr1 1.592 1_555 1_555
N4 C25 1.509 1_555 1_555
N5 Cr2 1.922 1_555 1_555
N6 Cr2 1.511 1_555 1_555
C1 Cr1 2.501 1_555 1_555
C2 Si1 1.848 1_555 1_555
C3 Si1 1.819 1_555 1_555
C4 Si1 1.804 1_555 1_555
C5 Cr2 2.426 1_555 1_555
C6 Si3 1.807 1_555 1_555
C7 Si3 1.893 1_555 1_555
C8 Si3 1.848 1_555 1_555
C9 C10 1.471 1_555 1_555
C10 C11 1.564 1_555 1_555
C11 H27 0.980 1_555 1_555
C12 C13 1.641 1_555 1_555
C13 N1 1.474 1_555 1_555
C14 C13 1.318 1_555 1_555
C15 Cr1 1.668 1_555 1_555
C16 C15 1.512 1_555 1_555
C17 Si2 1.889 1_555 1_555
C18 Si2 1.838 1_555 1_555
C19 Si2 1.883 1_555 1_555
C20 N2 1.547 1_555 1_555
C21 C20 1.482 1_555 1_555
C22 C20 1.412 1_555 1_555
C23 C20 1.623 1_555 1_555
C24 C25 1.378 1_555 1_555
C25 C26 1.741 1_555 1_555
C26 H61 0.981 1_555 1_555
C27 C28 1.512 1_555 1_555
C28 N4 1.466 1_555 1_555
C29 C28 1.480 1_555 1_555
C30 Cr2 1.642 1_555 1_555
C31 C30 1.482 1_555 1_555
C32 Si4 1.889 1_555 1_555
C33 Si4 1.881 1_555 1_555
C34 Si4 1.948 1_555 1_555
C35 N5 1.465 1_555 1_555
C36 C35 1.599 1_555 1_555
C37 C35 1.433 1_555 1_555
C38 C35 1.450 1_555 1_555
H1 C1 0.990 1_555 1_555
H2 C1 0.990 1_555 1_555
H3 C2 0.980 1_555 1_555
H4 C2 0.980 1_555 1_555
H5 C2 0.980 1_555 1_555
H6 C3 0.980 1_555 1_555
H7 C3 0.979 1_555 1_555
H8 C3 0.980 1_555 1_555
H9 C4 0.980 1_555 1_555
H10 C4 0.980 1_555 1_555
H11 C4 0.980 1_555 1_555
H12 C5 0.990 1_555 1_555
H13 C5 0.990 1_555 1_555
H14 C6 0.980 1_555 1_555
H15 C6 0.980 1_555 1_555
H16 C6 0.980 1_555 1_555
H17 C7 0.980 1_555 1_555
H18 C7 0.980 1_555 1_555
H19 C7 0.980 1_555 1_555
H20 C8 0.980 1_555 1_555
H21 C8 0.981 1_555 1_555
H22 C8 0.981 1_555 1_555
H23 C9 0.982 1_555 1_555
H24 C9 0.980 1_555 1_555
H25 C9 0.979 1_555 1_555
H26 C10 1.000 1_555 1_555
H28 C11 0.980 1_555 1_555
H29 C11 0.980 1_555 1_555
H30 C12 0.980 1_555 1_555
H31 C12 0.979 1_555 1_555
H32 C12 0.980 1_555 1_555
H33 C13 1.000 1_555 1_555
H34 C14 0.979 1_555 1_555
H35 C14 0.979 1_555 1_555
H36 C14 0.981 1_555 1_555
H37 C16 0.990 1_555 1_555
H38 C16 0.990 1_555 1_555
H39 C17 0.980 1_555 1_555
H40 C17 0.980 1_555 1_555
H41 C17 0.980 1_555 1_555
H42 C18 0.980 1_555 1_555
H43 C18 0.981 1_555 1_555
H44 C18 0.979 1_555 1_555
H45 C19 0.980 1_555 1_555
H46 C19 0.979 1_555 1_555
H47 C19 0.980 1_555 1_555
H48 C21 0.980 1_555 1_555
H49 C21 0.980 1_555 1_555
H50 C21 0.980 1_555 1_555
H51 C22 0.980 1_555 1_555
H52 C22 0.980 1_555 1_555
H53 C22 0.979 1_555 1_555
H54 C23 0.981 1_555 1_555
H55 C23 0.980 1_555 1_555
H56 C23 0.980 1_555 1_555
H57 C24 0.980 1_555 1_555
H58 C24 0.980 1_555 1_555
H59 C24 0.980 1_555 1_555
H60 C25 0.999 1_555 1_555
H62 C26 0.981 1_555 1_555
H63 C26 0.980 1_555 1_555
H64 C27 0.981 1_555 1_555
H65 C27 0.980 1_555 1_555
H66 C27 0.980 1_555 1_555
H67 C28 1.000 1_555 1_555
H68 C29 0.979 1_555 1_555
H69 C29 0.980 1_555 1_555
H70 C29 0.981 1_555 1_555
H71 C31 0.990 1_555 1_555
H72 C31 0.989 1_555 1_555
H73 C32 0.980 1_555 1_555
H74 C32 0.980 1_555 1_555
H75 C32 0.981 1_555 1_555
H76 C33 0.980 1_555 1_555
H77 C33 0.980 1_555 1_555
H78 C33 0.981 1_555 1_555
H79 C34 0.980 1_555 1_555
H80 C34 0.980 1_555 1_555
H81 C34 0.980 1_555 1_555
H82 C36 0.980 1_555 1_555
H83 C36 0.981 1_555 1_555
H84 C36 0.980 1_555 1_555
H85 C37 0.980 1_555 1_555
H86 C37 0.980 1_555 1_555
H87 C37 0.980 1_555 1_555
H88 C38 0.980 1_555 1_555
H89 C38 0.981 1_555 1_555
H90 C38 0.979 1_555 1_555
N2 C15 1.567 1_555 1_555
N5 C30 1.571 1_555 1_555
#END

data_CSD_CIF_XEYZEI
_audit_creation_date 2013-05-21
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD XEYZEI
_database_code_depnum_ccdc_archive 'CCDC 911090'
_chemical_formula_sum 'C10 H23 Cl3 Cr1 N3'
_chemical_formula_moiety
;
C8 H20 N1 1+,C2 H3 Cl3 Cr1 N2 1-
;
_journal_coden_Cambridge 119
_journal_volume 1039
_journal_year 2013
_journal_page_first 107
_journal_name_full 'J.Mol.Struct. '
loop_
_publ_author_name
"T.J.Morsing"
"J.Bendix"
_chemical_name_systematic
;
tetraethylammonium trichloro-(methylisocyanide)-nitrido-chromium(v)
;
_cell_volume   3235.860
_exptl_crystal_colour 'green'
_exptl_crystal_density_diffrn 1.411
_exptl_crystal_description 'prism'
_diffrn_ambient_temperature 123
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0253
_refine_ls_wR_factor_gt 0.0253
_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 11.7610(7)
_cell_length_b 25.1480(15)
_cell_length_c 11.055(4)
_cell_angle_alpha 90
_cell_angle_beta 98.249(8)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
Cr 1.39
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cr1 Cr 0.003935(12) 0.132256(6) -0.189729(13)
Cl1 Cl 0.121642(19) 0.070528(9) -0.26806(2)
Cl2 Cl -0.147619(19) 0.074196(9) -0.21887(2)
Cl3 Cl 0.151521(19) 0.15911(1) -0.04470(2)
N1 N -0.01356(8) 0.17501(4) -0.29194(8)
C1 C -0.09362(8) 0.17121(4) -0.07638(9)
C2 C -0.20224(9) 0.22593(4) 0.06784(9)
H1 H -0.25290 0.24560 0.01830
H2 H -0.24000 0.20350 0.10830
H3 H -0.14250 0.24390 0.12180
N2 N -0.14365(7) 0.19477(3) -0.01247(8)
Cr2 Cr 0.534056(13) 0.122920(6) 0.268056(13)
Cl4 Cl 0.64937(2) 0.195894(9) 0.32192(2)
Cl5 Cl 0.37621(2) 0.166641(10) 0.31924(2)
Cl6 Cl 0.64679(2) 0.101845(10) 0.11960(2)
N3 N 0.35238(7) 0.05071(3) 0.09615(8)
N4 N 0.56532(9) 0.08205(4) 0.37243(9)
C3 C 0.41538(9) 0.07649(4) 0.15978(9)
C4 C 0.27547(10) 0.01868(4) 0.01396(10)
H4 H 0.32150 0.00080 -0.01920
H5 H 0.23430 0.04120 -0.03740
H6 H 0.23520 -0.00110 0.06160
N5 N 0.46294(7) 0.15350(3) 0.74235(7)
C5 C 0.40758(8) 0.20206(4) 0.67545(8)
H7 H 0.42740 0.19820 0.59650
H8 H 0.44720 0.23340 0.72010
C6 C 0.42360(8) 0.14675(4) 0.86682(8)
H9 H 0.34350 0.13890 0.85250
H10 H 0.46700 0.11940 0.89620
C7 C 0.64474(9) 0.16319(5) 0.64341(10)
H11 H 0.72600 0.17250 0.66910
H12 H 0.63590 0.13050 0.60120
H13 H 0.61880 0.18750 0.59290
C8 C 0.59247(8) 0.16090(4) 0.76076(9)
H14 H 0.60400 0.19090 0.79920
H15 H 0.62520 0.13170 0.81020
C9 C 0.42783(9) 0.10439(4) 0.66575(9)
H16 H 0.35620 0.10020 0.66670
H17 H 0.44170 0.11190 0.58520
C10 C 0.27798(9) 0.20552(5) 0.66864(10)
H18 H 0.25620 0.21140 0.75150
H19 H 0.25640 0.23630 0.61840
H20 H 0.24010 0.17460 0.63570
C11 C 0.44232(9) 0.19488(4) 0.95024(9)
H21 H 0.40300 0.22630 0.91360
H22 H 0.52320 0.20190 0.97370
H23 H 0.41540 0.18710 1.02040
C12 C 0.48764(12) 0.05329(4) 0.71200(13)
H24 H 0.57630 0.05710 0.71130
H25 H 0.48010 0.04340 0.79980
H26 H 0.46400 0.02480 0.65200
N6 N 0.02878(7) 0.09615(3) 0.33630(7)
C13 C 0.07803(9) 0.14463(4) 0.40766(9)
H27 H 0.15960 0.14500 0.39800
H28 H 0.07750 0.13720 0.49480
C14 C 0.05046(9) 0.10123(4) 0.20466(8)
H29 H 0.02320 0.13480 0.17780
H30 H 0.13250 0.10510 0.21150
C15 C -0.00019(11) 0.05657(5) 0.12127(9)
H31 H -0.08010 0.05910 0.11790
H32 H 0.02520 0.02170 0.15160
H33 H 0.03110 0.06130 0.04490
C16 C -0.10009(8) 0.09130(4) 0.33843(9)
H34 H -0.11950 0.05640 0.29990
H35 H -0.13380 0.11990 0.28360
C17 C 0.08658(8) 0.04657(4) 0.39632(8)
H36 H 0.07400 0.04920 0.47590
H37 H 0.05020 0.01980 0.35160
C18 C 0.21479(9) 0.04250(4) 0.39400(11)
H38 H 0.23990 0.01150 0.44060
H39 H 0.24730 0.07120 0.43100
H40 H 0.23760 0.03890 0.31000
C19 C 0.02207(12) 0.19729(4) 0.36708(12)
H41 H -0.06060 0.19760 0.36770
H42 H 0.03890 0.20640 0.29120
H43 H 0.05730 0.22430 0.43270
C20 C -0.13649(9) 0.09547(5) 0.46418(10)
H44 H -0.09490 0.06880 0.51870
H45 H -0.12210 0.13080 0.49760
H46 H -0.21320 0.08950 0.45440
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
Cr1 Cl1 2.328 1_555 1_555
Cl2 Cr1 2.291 1_555 1_555
Cl3 Cr1 2.289 1_555 1_555
N1 Cr1 1.552 1_555 1_555
C1 Cr1 2.064 1_555 1_555
C2 H1 0.898 1_555 1_555
H2 C2 0.879 1_555 1_555
H3 C2 0.966 1_555 1_555
N2 C1 1.147 1_555 1_555
Cr2 Cl4 2.309 1_555 1_555
Cl5 Cr2 2.297 1_555 1_555
Cl6 Cr2 2.314 1_555 1_555
N3 C3 1.147 1_555 1_555
N4 Cr2 1.550 1_555 1_555
C3 Cr2 2.065 1_555 1_555
C4 N3 1.434 1_555 1_555
H4 C4 0.829 1_555 1_555
H5 C4 0.894 1_555 1_555
H6 C4 0.906 1_555 1_555
N5 C5 1.524 1_555 1_555
C5 H7 0.940 1_555 1_555
H8 C5 1.008 1_555 1_555
C6 N5 1.523 1_555 1_555
H9 C6 0.953 1_555 1_555
H10 C6 0.890 1_555 1_555
C7 H11 0.985 1_555 1_555
H12 C7 0.944 1_555 1_555
H13 C7 0.854 1_555 1_555
C8 N5 1.519 1_555 1_555
H14 C8 0.867 1_555 1_555
H15 C8 0.962 1_555 1_555
C9 N5 1.521 1_555 1_555
H16 C9 0.851 1_555 1_555
H17 C9 0.947 1_555 1_555
C10 C5 1.518 1_555 1_555
H18 C10 0.997 1_555 1_555
H19 C10 0.965 1_555 1_555
H20 C10 0.943 1_555 1_555
C11 C6 1.518 1_555 1_555
H21 C11 0.974 1_555 1_555
H22 C11 0.966 1_555 1_555
H23 C11 0.900 1_555 1_555
C12 C9 1.518 1_555 1_555
H24 C12 1.048 1_555 1_555
H25 C12 1.018 1_555 1_555
H26 C12 0.989 1_555 1_555
N6 C13 1.521 1_555 1_555
C13 H27 0.980 1_555 1_555
H28 C13 0.982 1_555 1_555
C14 N6 1.518 1_555 1_555
H29 C14 0.936 1_555 1_555
H30 C14 0.962 1_555 1_555
C15 C14 1.519 1_555 1_555
H31 C15 0.937 1_555 1_555
H32 C15 0.970 1_555 1_555
H33 C15 0.975 1_555 1_555
C16 N6 1.524 1_555 1_555
H34 C16 0.988 1_555 1_555
H35 C16 0.986 1_555 1_555
C17 N6 1.526 1_555 1_555
H36 C17 0.915 1_555 1_555
H37 C17 0.906 1_555 1_555
C18 C17 1.515 1_555 1_555
H38 C18 0.957 1_555 1_555
H39 C18 0.889 1_555 1_555
H40 C18 1.007 1_555 1_555
C19 C13 1.518 1_555 1_555
H41 C19 0.973 1_555 1_555
H42 C19 0.918 1_555 1_555
H43 C19 1.036 1_555 1_555
C20 C16 1.516 1_555 1_555
H44 C20 0.984 1_555 1_555
H45 C20 0.968 1_555 1_555
H46 C20 0.906 1_555 1_555
C2 N2 1.433 1_555 1_555
C7 C8 1.514 1_555 1_555
#END

data_CSD_CIF_ZEGGUN
_audit_creation_date 1983-10-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZEGGUN
_database_code_depnum_ccdc_archive 'CCDC 1310449'
_chemical_formula_sum 'C38 H50 Mn1 N5'
_chemical_formula_moiety
;
C38 H50 Mn1 N5
;
_journal_coden_Cambridge 9
_journal_volume 22
_journal_year 1983
_journal_page_first 888
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"J.W.Buchler"
"C.Dreher"
"K.-L.Lay"
"Y.J.A.Lee"
"W.R.Scheidt"
_chemical_name_systematic
;
(5,15-Dimethyl-2,3,7,8,12,13,17,18-octaethyl-5H,15H-porphinato)-nitrido-mangan
ese(v)
;
_cell_volume   3430.974
_exptl_crystal_colour 'red'
_exptl_crystal_density_diffrn 1.22
_exptl_special_details
;
In BOND-table C(a2)-C(m2) = 1.377 should read C(a3)-C(m2)

;
_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 0.042
_refine_ls_wR_factor_gt 0.042
_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 16.154(3)
_cell_length_b 15.934(4)
_cell_length_c 14.600(3)
_cell_angle_alpha 90
_cell_angle_beta 114.08(1)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.23
N 0.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mn1 Mn 0.00000 0.21472 0.25000
N1 N 0.13319 0.18984 0.29996
N2 N 0.00656 0.18613 0.38637
N3 N 0.00000 0.30959 0.25000
C1 C 0.18553 0.20207 0.24917
C2 C 0.19257 0.16107 0.39514
C3 C 0.08005 0.15354 0.46916
C4 C -0.05979 0.19796 0.41890
C5 C 0.27783 0.18075 0.30774
C6 C 0.28222 0.15586 0.40023
C7 C 0.05517 0.14315 0.55152
C8 C -0.03261 0.17227 0.52008
C9 C 0.14893 0.23633 0.14505
C10 C 0.14241 0.33298 0.14215
C11 C 0.16545 0.14377 0.47118
C12 C 0.35284 0.18149 0.27208
C13 C 0.36451 0.09827 0.22880
C14 C 0.36509 0.13044 0.49127
C15 C 0.37827 0.03759 0.50553
C16 C 0.11375 0.10632 0.65140
C17 C 0.10600 0.01318 0.65862
C18 C -0.08980 0.17690 0.57939
C19 C -0.14998 0.10176 0.56701
H1 H 0.18660 0.21860 0.11220
H2 H 0.21020 0.12250 0.53070
H3 H 0.10430 0.35070 0.17270
H4 H 0.20210 0.35600 0.17620
H5 H 0.12540 0.35220 0.07540
H6 H 0.40910 0.19670 0.32630
H7 H 0.34140 0.22430 0.22250
H8 H 0.37780 0.05450 0.27900
H9 H 0.41090 0.09980 0.20520
H10 H 0.30960 0.08310 0.17260
H11 H 0.36070 0.15510 0.54940
H12 H 0.41750 0.15640 0.48880
H13 H 0.32620 0.01330 0.50960
H14 H 0.43160 0.02570 0.56150
H15 H 0.38680 0.01500 0.44880
H16 H 0.09910 0.13560 0.70270
H17 H 0.17530 0.12010 0.67040
H18 H 0.04300 -0.00060 0.64430
H19 H 0.14430 -0.00640 0.72290
H20 H 0.12460 -0.01370 0.61340
H21 H -0.12600 0.22710 0.56160
H22 H -0.05110 0.18530 0.64860
H23 H -0.19090 0.09500 0.49860
H24 H -0.18210 0.10630 0.60910
H25 H -0.11370 0.05230 0.59110
N1B N -0.13319 0.18984 0.20004
N2B N -0.00656 0.18613 0.11363
C9B C -0.14893 0.23633 0.35495
C4B C 0.05979 0.19796 0.08110
C1B C -0.18553 0.20207 0.25083
C2B C -0.19257 0.16107 0.10486
C3B C -0.08005 0.15354 0.03084
C10B C -0.14241 0.33298 0.35785
H1B H -0.18660 0.21860 0.38780
C8B C 0.03261 0.17227 -0.02008
C5B C -0.27783 0.18075 0.19226
C6B C -0.28222 0.15586 0.09977
C11B C -0.16545 0.14377 0.02882
C7B C -0.05517 0.14315 -0.05152
H3B H -0.10430 0.35070 0.32730
H4B H -0.20210 0.35600 0.32380
H5B H -0.12540 0.35220 0.42460
C18B C 0.08980 0.17690 -0.07939
C12B C -0.35284 0.18149 0.22792
C14B C -0.36509 0.13044 0.00873
H2B H -0.21020 0.12250 -0.03070
C16B C -0.11375 0.10632 -0.15140
C19B C 0.14998 0.10176 -0.06701
H21B H 0.12600 0.22710 -0.06160
H22B H 0.05110 0.18530 -0.14860
C13B C -0.36451 0.09827 0.27120
H6B H -0.40910 0.19670 0.17370
H7B H -0.34140 0.22430 0.27750
C15B C -0.37827 0.03759 -0.00553
H11B H -0.36070 0.15510 -0.04940
H12B H -0.41750 0.15640 0.01120
C17B C -0.10600 0.01318 -0.15862
H16B H -0.09910 0.13560 -0.20270
H17B H -0.17530 0.12010 -0.17040
H23B H 0.19090 0.09500 0.00140
H24B H 0.18210 0.10630 -0.10910
H25B H 0.11370 0.05230 -0.09110
H8B H -0.37780 0.05450 0.22100
H9B H -0.41090 0.09980 0.29480
H10B H -0.30960 0.08310 0.32740
H13B H -0.32620 0.01330 -0.00960
H14B H -0.43160 0.02570 -0.06150
H15B H -0.38680 0.01500 0.05120
H18B H -0.04300 -0.00060 -0.14430
H19B H -0.14430 -0.00640 -0.22290
H20B H -0.12460 -0.01370 -0.11340
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
Mn1 N1 2.009 1_555 1_555
N1 C1 1.347 1_555 1_555
N2 Mn1 2.003 1_555 1_555
N3 Mn1 1.512 1_555 1_555
C1 C5 1.425 1_555 1_555
C2 N1 1.405 1_555 1_555
C3 N2 1.403 1_555 1_555
C4 N2 1.351 1_555 1_555
C5 C6 1.381 1_555 1_555
C6 C2 1.422 1_555 1_555
C7 C3 1.425 1_555 1_555
C8 C4 1.419 1_555 1_555
C9 C1 1.492 1_555 1_555
C10 C9 1.543 1_555 1_555
C11 C2 1.377 1_555 1_555
C12 C5 1.501 1_555 1_555
C13 C12 1.513 1_555 1_555
C14 C6 1.507 1_555 1_555
C15 C14 1.497 1_555 1_555
C16 C7 1.497 1_555 1_555
C17 C16 1.497 1_555 1_555
C18 C8 1.504 1_555 1_555
C19 C18 1.506 1_555 1_555
H1 C9 0.958 1_555 1_555
H2 C11 0.938 1_555 1_555
H3 C10 0.939 1_555 1_555
H4 C10 0.959 1_555 1_555
H5 C10 0.949 1_555 1_555
H6 C12 0.961 1_555 1_555
H7 C12 0.956 1_555 1_555
H8 C13 0.970 1_555 1_555
H9 C13 0.944 1_555 1_555
H10 C13 0.962 1_555 1_555
H11 C14 0.964 1_555 1_555
H12 C14 0.956 1_555 1_555
H13 C15 0.950 1_555 1_555
H14 C15 0.933 1_555 1_555
H15 C15 0.963 1_555 1_555
H16 C16 0.990 1_555 1_555
H17 C16 0.943 1_555 1_555
H18 C17 0.977 1_555 1_555
H19 C17 0.942 1_555 1_555
H20 C17 0.934 1_555 1_555
H21 C18 0.962 1_555 1_555
H22 C18 0.956 1_555 1_555
H23 C19 0.953 1_555 1_555
H24 C19 0.955 1_555 1_555
H25 C19 0.959 1_555 1_555
N1B Mn1 2.009 1_555 1_555
N2B Mn1 2.003 1_555 1_555
C9B C4 1.491 1_555 1_555
C4B C9 1.491 1_555 1_555
C1B N1B 1.347 1_555 1_555
C2B N1B 1.405 1_555 1_555
C3B N2B 1.403 1_555 1_555
C10B C9B 1.543 1_555 1_555
H1B C9B 0.958 1_555 1_555
C8B C4B 1.419 1_555 1_555
C5B C1B 1.425 1_555 1_555
C6B C2B 1.422 1_555 1_555
C11B C2B 1.377 1_555 1_555
C7B C3B 1.425 1_555 1_555
H3B C10B 0.939 1_555 1_555
H4B C10B 0.959 1_555 1_555
H5B C10B 0.949 1_555 1_555
C18B C8B 1.504 1_555 1_555
C12B C5B 1.501 1_555 1_555
C14B C6B 1.507 1_555 1_555
H2B C11B 0.938 1_555 1_555
C16B C7B 1.497 1_555 1_555
C19B C18B 1.506 1_555 1_555
H21B C18B 0.962 1_555 1_555
H22B C18B 0.956 1_555 1_555
C13B C12B 1.513 1_555 1_555
H6B C12B 0.961 1_555 1_555
H7B C12B 0.956 1_555 1_555
C15B C14B 1.497 1_555 1_555
H11B C14B 0.964 1_555 1_555
H12B C14B 0.956 1_555 1_555
C17B C16B 1.497 1_555 1_555
H16B C16B 0.990 1_555 1_555
H17B C16B 0.943 1_555 1_555
H23B C19B 0.953 1_555 1_555
H24B C19B 0.955 1_555 1_555
H25B C19B 0.959 1_555 1_555
H8B C13B 0.970 1_555 1_555
H9B C13B 0.944 1_555 1_555
H10B C13B 0.962 1_555 1_555
H13B C15B 0.950 1_555 1_555
H14B C15B 0.933 1_555 1_555
H15B C15B 0.963 1_555 1_555
H18B C17B 0.977 1_555 1_555
H19B C17B 0.942 1_555 1_555
H20B C17B 0.934 1_555 1_555
C3 C11 1.377 1_555 1_555
C7 C8 1.380 1_555 1_555
N2B C4B 1.351 1_555 1_555
C9B C1B 1.492 1_555 1_555
C3B C11B 1.377 1_555 1_555
C8B C7B 1.380 1_555 1_555
C5B C6B 1.381 1_555 1_555
#END

data_CSD_CIF_ZOPNOH
_audit_creation_date 1996-08-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZOPNOH
_chemical_formula_sum 'C16 H14 Mn1 N3 O2'
_chemical_formula_moiety
;
C16 H14 Mn1 N3 O2
;
_journal_coden_Cambridge 4
_journal_volume 118
_journal_year 1996
_journal_page_first 915
_journal_name_full 'J.Am.Chem.Soc. '
loop_
_publ_author_name
"J.Du Bois"
"J.Hong"
"E.M.Carriera"
"M.W.Day"
_chemical_name_systematic
;
(N,N'-Ethylene-bis(salicylideneaminato))-nitrido-manganese(v)
;
_cell_volume   1461.082
_exptl_crystal_colour 'emerald green'
_exptl_crystal_density_diffrn 1.524
_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 0.061
_refine_ls_wR_factor_gt 0.061
_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 9.496(3)
_cell_length_b 12.313(3)
_cell_length_c 12.857(4)
_cell_angle_alpha 90
_cell_angle_beta 103.61
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Mn 1.22
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
Mn1 Mn -0.0122(1) 0.1778(1) 0.5328(1)
N1 N -0.0148(3) 0.1949(3) 0.3819(2)
O1 O 0.1937(3) 0.1781(2) 0.5689(2)
O2 O 0.0152(3) 0.0950(2) 0.6622(2)
N2 N -0.1904(3) 0.0985(3) 0.4736(2)
C1 C -0.2313(4) 0.0384(3) 0.6437(3)
C2 C 0.4266(5) 0.2380(4) 0.5636(3)
C3 C 0.5218(5) 0.2803(4) 0.5087(4)
C4 C -0.1613(5) -0.0104(4) 0.8596(4)
C5 C -0.1606(4) 0.1836(4) 0.3126(3)
N3 N -0.0687(4) 0.2875(3) 0.5569(2)
C6 C -0.0887(5) 0.0568(3) 0.7035(3)
C7 C 0.2796(4) 0.2205(3) 0.5134(3)
C8 C -0.0549(5) 0.0294(3) 0.8135(3)
C9 C 0.2355(4) 0.2452(3) 0.4039(3)
C10 C -0.2686(4) 0.0517(3) 0.5296(3)
C11 C 0.0911(5) 0.2246(3) 0.3423(3)
C12 C -0.3345(5) -0.0029(4) 0.6945(4)
C13 C 0.4758(5) 0.3074(4) 0.4014(4)
C14 C -0.3008(5) -0.0252(4) 0.8014(4)
C15 C -0.2384(4) 0.0946(4) 0.3560(3)
C16 C 0.3344(5) 0.2892(4) 0.3497(4)
H1 H 0.4599(5) 0.2206(4) 0.6355(3)
H2 H 0.6182(5) 0.2909(4) 0.5440(4)
H3 H -0.1380(5) -0.0277(4) 0.9320(4)
H4 H -0.1543(4) 0.1662(4) 0.2403(3)
H5 H -0.2133(4) 0.2514(4) 0.3108(3)
H6 H 0.0391(5) 0.0383(3) 0.8545(3)
H7 H -0.3575(4) 0.0239(3) 0.4928(3)
H8 H 0.0731(5) 0.2334(3) 0.2685(3)
H9 H -0.4283(5) -0.0155(4) 0.6546(4)
H10 H 0.5401(5) 0.3376(4) 0.3650(4)
H11 H -0.3717(5) -0.0501(4) 0.8346(4)
H12 H -0.3423(4) 0.1053(4) 0.3337(3)
H13 H -0.2150(4) 0.0246(4) 0.3297(3)
H14 H 0.3034(5) 0.3063(4) 0.2774(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
Mn1 N1 1.946 1_555 1_555
N1 C5 1.466 1_555 1_555
O1 Mn1 1.900 1_555 1_555
O2 Mn1 1.916 1_555 1_555
N2 Mn1 1.947 1_555 1_555
C1 C6 1.409 1_555 1_555
C2 C3 1.374 1_555 1_555
C3 C13 1.386 1_555 1_555
C4 C8 1.376 1_555 1_555
C5 C15 1.501 1_555 1_555
N3 Mn1 1.512 1_555 1_555
C6 O2 1.313 1_555 1_555
C7 O1 1.312 1_555 1_555
C8 C6 1.415 1_555 1_555
C9 C7 1.404 1_555 1_555
C10 N2 1.286 1_555 1_555
C11 N1 1.283 1_555 1_555
C12 C1 1.395 1_555 1_555
C13 C16 1.369 1_555 1_555
C14 C4 1.372 1_555 1_555
C15 N2 1.474 1_555 1_555
C16 C9 1.403 1_555 1_555
H1 C2 0.929 1_555 1_555
H2 C3 0.930 1_555 1_555
H3 C4 0.929 1_555 1_555
H4 C5 0.969 1_555 1_555
H5 C5 0.971 1_555 1_555
H6 C8 0.930 1_555 1_555
H7 C10 0.930 1_555 1_555
H8 C11 0.930 1_555 1_555
H9 C12 0.930 1_555 1_555
H10 C13 0.930 1_555 1_555
H11 C14 0.930 1_555 1_555
H12 C15 0.969 1_555 1_555
H13 C15 0.971 1_555 1_555
H14 C16 0.931 1_555 1_555
C1 C10 1.435 1_555 1_555
C2 C7 1.410 1_555 1_555
C9 C11 1.436 1_555 1_555
C12 C14 1.364 1_555 1_555
#END
