
#######################################################################
#
#                 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_ESECSE
_audit_creation_date 1976-09-20
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ESECSE
_chemical_formula_sum 'C10 H20 N2 Se5'
_chemical_formula_moiety
;
C10 H20 N2 Se5
;
_journal_coden_Cambridge 186
_journal_year 1976
_journal_page_first 908
_journal_name_full 'J.Chem.Soc.,Dalton Trans. '
loop_
_publ_author_name
"R.O.Gould"
"C.L.Jones"
"W.J.Savage"
"T.A.Stephenson"
_chemical_name_systematic
;
bis(N,N-Diethyldiselenocarbamato)selenium(ii)
;
_cell_volume   1700.354
_exptl_crystal_density_diffrn 2.2
_exptl_special_details
;
The space group is P21/n, not P21/c

;
_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 0.08
_refine_ls_wR_factor_gt 0.08
_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 6.707(5)
_cell_length_b 9.978(6)
_cell_length_c 25.41(1)
_cell_angle_alpha 90
_cell_angle_beta 90.75(5)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
Se 1.25
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.14960 -0.39840 -0.06410
C2 C -0.18780 -0.16840 -0.08620
C3 C 0.13100 -0.93540 -0.18040
C4 C 0.21740 -1.13520 -0.23130
C5 C 0.25810 -1.24330 -0.19680
C6 C -0.13040 -1.06660 -0.22440
C7 C -0.20370 -0.99620 -0.27750
C8 C 0.25370 -0.18110 -0.03540
C9 C 0.32340 -0.19530 0.02080
C10 C -0.11500 -0.24000 -0.03830
N1 N 0.09970 -0.28150 -0.04640
N2 N 0.07970 -1.03360 -0.21110
Se1 Se 0.19840 -0.67520 -0.11580
Se2 Se -0.06650 -0.81280 -0.15800
Se3 Se -0.05680 -0.51640 -0.08760
Se4 Se 0.39080 -0.90330 -0.15950
Se5 Se 0.40490 -0.46160 -0.07020
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 N1 1.296 1_555 1_555
C2 C10 1.488 1_555 1_555
C3 N2 1.296 1_555 1_555
C4 C5 1.414 1_555 1_555
C6 C7 1.593 1_555 1_555
C8 C9 1.503 1_555 1_555
C10 N1 1.515 1_555 1_555
N1 C8 1.463 1_555 1_555
N2 C4 1.469 1_555 1_555
Se1 Se2 2.478 1_555 1_555
Se2 C3 1.896 1_555 1_555
Se3 C1 1.907 1_555 1_555
Se4 C3 1.843 1_555 1_555
Se5 C1 1.833 1_555 1_555
C6 N2 1.482 1_555 1_555
Se1 Se3 2.447 1_555 1_555
Se1 Se5 2.786 1_555 1_555
Se1 Se4 2.849 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.786 Se5 Se1 1_555 1_555
1 1 DIST2 . 2.447 Se1 Se3 1_555 1_555
1 1 DIST3 . 2.849 Se4 Se1 1_555 1_555
1 1 DIST4 . 2.478 Se2 Se1 1_555 1_555
#END

data_CSD_CIF_FOXNEL01
_audit_creation_date 1990-08-28
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FOXNEL01
_chemical_formula_sum 'C48 H40 P2 Se11'
_chemical_formula_moiety
;
2(C24 H20 P1 1+),Se11 2-
;
_journal_coden_Cambridge 9
_journal_volume 28
_journal_year 1989
_journal_page_first 4667
_journal_name_full 'Inorg.Chem. '
loop_
_publ_author_name
"M.G.Kanatzidis"
"Song-Ping Huang"
_chemical_name_systematic
;
bis(Tetraphenylphosphonium) undecaselena-spiro(5.5)undecane
;
_cell_volume   2556.317
_exptl_crystal_colour 'red-brown'
_exptl_crystal_density_diffrn 2.01
_exptl_special_details
;
polymorph i
x(Se1) is 0.0930, not 0.0900

;
_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/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.871(3)
_cell_length_b 14.822(3)
_cell_length_c 14.144(3)
_cell_angle_alpha 90
_cell_angle_beta 108.67(2)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
P 1.05
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.00000 0.00000 0.50000
Se2 Se 0.0930(2) -0.0578(2) 0.6863(2)
Se3 Se -0.0435(2) -0.1277(2) 0.7348(2)
Se4 Se -0.1589(2) -0.0128(3) 0.7510(2)
Se5 Se -0.2709(2) 0.0069(2) 0.5868(2)
Se6 Se -0.1763(2) 0.0942(2) 0.5040(2)
P1 P 0.6761(3) 0.1219(3) -0.0512(3)
C1 C 0.771(1) 0.192(1) -0.080(1)
C2 C 0.772(2) 0.217(1) -0.172(1)
C3 C 0.854(2) 0.271(2) -0.190(1)
C4 C 0.935(1) 0.304(1) -0.108(2)
C5 C 0.936(1) 0.285(1) -0.015(1)
C6 C 0.858(1) 0.232(1) -0.001(1)
C7 C 0.732(1) 0.009(1) -0.025(1)
C8 C 0.660(1) -0.064(1) -0.046(1)
C9 C 0.701(2) -0.153(1) -0.029(1)
C10 C 0.809(2) -0.166(1) 0.016(1)
C11 C 0.881(1) -0.088(1) 0.039(1)
C12 C 0.841(1) -0.005(1) 0.019(1)
C13 C 0.645(1) 0.165(1) 0.052(1)
C14 C 0.616(1) 0.255(1) 0.056(1)
C15 C 0.586(1) 0.290(1) 0.134(1)
C16 C 0.595(1) 0.233(1) 0.215(1)
C17 C 0.627(1) 0.147(1) 0.215(1)
C18 C 0.651(1) 0.109(1) 0.133(1)
C19 C 0.554(1) 0.116(1) -0.155(1)
C20 C 0.456(1) 0.156(1) -0.152(1)
C21 C 0.362(1) 0.151(1) -0.232(1)
C22 C 0.360(1) 0.098(1) -0.316(1)
C23 C 0.454(2) 0.059(1) -0.319(1)
C24 C 0.551(1) 0.065(1) -0.241(1)
H1 H 0.71300 0.19400 -0.23100
H2 H 0.85200 0.28600 -0.25800
H3 H 0.99400 0.34100 -0.11800
H4 H 0.99400 0.31000 0.04200
H5 H 0.86000 0.21900 0.06800
H6 H 0.58200 -0.05300 -0.07400
H7 H 0.65100 -0.20500 -0.04900
H8 H 0.84000 -0.22600 0.03300
H9 H 0.96000 -0.09600 0.07000
H10 H 0.89100 0.04600 0.03700
H11 H 0.61800 0.29500 0.00100
H12 H 0.55900 0.35200 0.13200
H13 H 0.57700 0.25700 0.27200
H14 H 0.63500 0.11000 0.27400
H15 H 0.67000 0.04500 0.13300
H16 H 0.45600 0.18800 -0.09100
H17 H 0.29700 0.18400 -0.23100
H18 H 0.29200 0.09000 -0.37100
H19 H 0.45200 0.02500 -0.37900
H20 H 0.61700 0.03600 -0.24500
Se2B Se -0.0930(2) 0.0578(2) 0.3137(2)
Se6B Se 0.1763(2) -0.0942(2) 0.4960(2)
Se3B Se 0.0435(2) 0.1277(2) 0.2652(2)
Se5B Se 0.2709(2) -0.0069(2) 0.4132(2)
Se4B Se 0.1589(2) 0.0128(3) 0.2490(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
Se1 Se2 2.663 1_555 1_555
Se2 Se3 2.324 1_555 1_555
Se3 Se4 2.319 1_555 1_555
Se4 Se5 2.327 1_555 1_555
Se5 Se6 2.333 1_555 1_555
Se6 Se1 2.680 1_555 1_555
P1 C1 1.748 1_555 1_555
C1 C2 1.357 1_555 1_555
C2 C3 1.411 1_555 1_555
C3 C4 1.377 1_555 1_555
C4 C5 1.341 1_555 1_555
C5 C6 1.338 1_555 1_555
C6 C1 1.433 1_555 1_555
C7 P1 1.812 1_555 1_555
C8 C7 1.393 1_555 1_555
C9 C8 1.413 1_555 1_555
C10 C9 1.345 1_555 1_555
C11 C10 1.452 1_555 1_555
C12 C7 1.356 1_555 1_555
C13 P1 1.753 1_555 1_555
C14 C13 1.391 1_555 1_555
C15 C14 1.381 1_555 1_555
C16 C15 1.398 1_555 1_555
C17 C16 1.340 1_555 1_555
C18 C13 1.397 1_555 1_555
C19 P1 1.776 1_555 1_555
C20 C19 1.407 1_555 1_555
C21 C20 1.369 1_555 1_555
C22 C21 1.418 1_555 1_555
C23 C22 1.354 1_555 1_555
C24 C19 1.422 1_555 1_555
H1 C2 0.992 1_555 1_555
H2 C3 0.979 1_555 1_555
H3 C4 0.983 1_555 1_555
H4 C5 0.979 1_555 1_555
H5 C6 0.987 1_555 1_555
H6 C8 0.968 1_555 1_555
H7 C9 0.986 1_555 1_555
H8 C10 0.973 1_555 1_555
H9 C11 0.977 1_555 1_555
H10 C12 0.972 1_555 1_555
H11 C14 0.985 1_555 1_555
H12 C15 0.980 1_555 1_555
H13 C16 0.975 1_555 1_555
H14 C17 0.976 1_555 1_555
H15 C18 0.980 1_555 1_555
H16 C20 0.985 1_555 1_555
H17 C21 0.973 1_555 1_555
H18 C22 0.974 1_555 1_555
H19 C23 0.980 1_555 1_555
H20 C24 0.970 1_555 1_555
Se2B Se1 2.663 1_555 1_555
Se6B Se1 2.680 1_555 1_555
Se3B Se2B 2.324 1_555 1_555
Se5B Se6B 2.333 1_555 1_555
Se4B Se3B 2.319 1_555 1_555
C11 C12 1.329 1_555 1_555
C17 C18 1.410 1_555 1_555
C23 C24 1.379 1_555 1_555
Se5B Se4B 2.327 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.680 Se6B Se1 1_555 1_555
1 1 DIST2 . 2.680 Se1 Se6 1_555 1_555
1 1 DIST3 . 2.663 Se2B Se1 1_555 1_555
1 1 DIST4 . 2.663 Se2 Se1 1_555 1_555
#END

data_CSD_CIF_FOXNEL02
_audit_creation_date 1993-07-09
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FOXNEL02
_chemical_formula_sum 'C48 H40 P2 Se11'
_chemical_formula_moiety
;
2(C24 H20 P1 1+),Se11 2-
;
_journal_coden_Cambridge 580
_journal_volume 11
_journal_year 1992
_journal_page_first 1869
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"Song-Ping Huang"
"S.Dhingra"
"M.G.Kanatzidis"
_chemical_name_systematic
;
β-bis(Tetraphenylphosphonium) bis(pentaselenido)-selenium
;
_cell_volume   2522.005
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 2.04
_exptl_special_details
;
polymorph ii
Isostructural with the S,Te analogue

;
_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 0.052
_refine_ls_wR_factor_gt 0.052
_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 9.967(4)
_cell_length_b 13.889(4)
_cell_length_c 18.668(4)
_cell_angle_alpha 90
_cell_angle_beta 102.60(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
P 1.05
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.00000 0.50000 0.50000
Se2 Se 0.1092(2) 0.3631(2) 0.5939(1)
Se3 Se 0.0350(2) 0.4037(2) 0.6986(1)
Se4 Se -0.1897(2) 0.3439(2) 0.6789(1)
Se5 Se -0.3177(3) 0.4606(2) 0.6042(1)
Se6 Se -0.2645(2) 0.4513(2) 0.4917(1)
P1 P 0.2696(5) 0.4653(4) 0.1083(3)
C1 C 0.427(2) 0.457(1) 0.1768(8)
C2 C 0.458(2) 0.527(1) 0.2304(9)
C3 C 0.573(2) 0.514(1) 0.288(1)
C4 C 0.657(2) 0.435(1) 0.290(1)
C5 C 0.624(2) 0.365(2) 0.237(1)
C6 C 0.507(2) 0.377(1) 0.179(1)
C7 C 0.289(2) 0.425(1) 0.0188(9)
C8 C 0.265(2) 0.487(2) -0.040(1)
C9 C 0.278(2) 0.454(2) -0.108(1)
C10 C 0.316(2) 0.362(2) -0.117(1)
C11 C 0.338(2) 0.297(2) -0.059(1)
C12 C 0.320(2) 0.331(1) 0.0105(9)
C13 C 0.143(2) 0.393(1) 0.138(1)
C14 C 0.141(2) 0.393(1) 0.212(1)
C15 C 0.041(2) 0.341(2) 0.237(1)
C16 C -0.047(2) 0.284(2) 0.188(1)
C17 C -0.042(2) 0.279(2) 0.116(1)
C18 C 0.050(2) 0.336(1) 0.0893(9)
C19 C 0.217(2) 0.589(1) 0.1012(9)
C20 C 0.089(2) 0.616(1) 0.118(1)
C21 C 0.044(2) 0.709(2) 0.112(1)
C22 C 0.128(3) 0.780(2) 0.091(1)
C23 C 0.253(2) 0.755(2) 0.079(1)
C24 C 0.303(2) 0.660(2) 0.085(1)
H1 H 0.40100 0.58400 0.22700
H2 H 0.59300 0.56100 0.32700
H3 H 0.73900 0.42900 0.33000
H4 H 0.68000 0.30700 0.24000
H5 H 0.48300 0.32800 0.14100
H6 H 0.24100 0.55400 -0.03400
H7 H 0.25700 0.49700 -0.15200
H8 H 0.33000 0.34000 -0.16400
H9 H 0.36500 0.23000 -0.06700
H10 H 0.33100 0.28700 0.05200
H11 H 0.20900 0.43000 0.24700
H12 H 0.03300 0.34400 0.28800
H13 H -0.11600 0.24600 0.20600
H14 H -0.10300 0.23500 0.08400
H15 H 0.05100 0.33600 0.03700
H16 H 0.03100 0.56700 0.13200
H17 H -0.04500 0.72700 0.12400
H18 H 0.09500 0.84700 0.08500
H19 H 0.31200 0.80500 0.06600
H20 H 0.39400 0.64400 0.07600
Se2B Se -0.1092(2) 0.6369(2) 0.4061(1)
Se6B Se 0.2645(2) 0.5487(2) 0.5083(1)
Se3B Se -0.0350(2) 0.5963(2) 0.3014(1)
Se5B Se 0.3177(3) 0.5394(2) 0.3958(1)
Se4B Se 0.1897(2) 0.6561(2) 0.3211(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
Se1 Se2 2.653 1_555 1_555
Se2 Se3 2.306 1_555 1_555
Se3 Se4 2.341 1_555 1_555
Se4 Se5 2.329 1_555 1_555
Se5 Se6 2.279 1_555 1_555
Se6 Se1 2.693 1_555 1_555
P1 C1 1.798 1_555 1_555
C1 C2 1.381 1_555 1_555
C2 C3 1.402 1_555 1_555
C3 C4 1.376 1_555 1_555
C4 C5 1.375 1_555 1_555
C5 C6 1.417 1_555 1_555
C6 C1 1.363 1_555 1_555
C7 P1 1.812 1_555 1_555
C8 C7 1.374 1_555 1_555
C9 C8 1.382 1_555 1_555
C10 C9 1.354 1_555 1_555
C11 C10 1.390 1_555 1_555
C12 C7 1.358 1_555 1_555
C13 P1 1.793 1_555 1_555
C14 C13 1.386 1_555 1_555
C15 C14 1.391 1_555 1_555
C16 C15 1.372 1_555 1_555
C17 C16 1.358 1_555 1_555
C18 C13 1.395 1_555 1_555
C19 P1 1.793 1_555 1_555
C20 C19 1.429 1_555 1_555
C21 C20 1.364 1_555 1_555
C22 C21 1.404 1_555 1_555
C23 C22 1.358 1_555 1_555
C24 C19 1.383 1_555 1_555
H1 C2 0.968 1_555 1_555
H2 C3 0.966 1_555 1_555
H3 C4 0.983 1_555 1_555
H4 C5 0.975 1_555 1_555
H5 C6 0.974 1_555 1_555
H6 C8 0.973 1_555 1_555
H7 C9 1.000 1_555 1_555
H8 C10 0.968 1_555 1_555
H9 C11 0.989 1_555 1_555
H10 C12 0.974 1_555 1_555
H11 C14 0.978 1_555 1_555
H12 C15 0.973 1_555 1_555
H13 C16 0.982 1_555 1_555
H14 C17 0.970 1_555 1_555
H15 C18 0.979 1_555 1_555
H16 C20 0.965 1_555 1_555
H17 C21 0.993 1_555 1_555
H18 C22 0.985 1_555 1_555
H19 C23 0.974 1_555 1_555
H20 C24 0.983 1_555 1_555
Se2B Se1 2.653 1_555 1_555
Se6B Se1 2.693 1_555 1_555
Se3B Se2B 2.306 1_555 1_555
Se5B Se6B 2.279 1_555 1_555
Se4B Se3B 2.341 1_555 1_555
C11 C12 1.428 1_555 1_555
C17 C18 1.384 1_555 1_555
C23 C24 1.406 1_555 1_555
Se5B Se4B 2.329 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.693 Se6B Se1 1_555 1_555
1 1 DIST2 . 2.653 Se1 Se2B 1_555 1_555
1 1 DIST3 . 2.693 Se6 Se1 1_555 1_555
1 1 DIST4 . 2.653 Se2 Se1 1_555 1_555
#END

data_CSD_CIF_FOXNEL10
_audit_creation_date 1991-09-04
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD FOXNEL10
_database_code_depnum_ccdc_fiz 'CSD 54670'
_chemical_formula_sum 'C48 H40 P2 Se11'
_chemical_formula_moiety
;
2(C24 H20 P1 1+),Se11 2-
;
_journal_coden_Cambridge 29
_journal_volume 592
_journal_year 1991
_journal_page_first 17
_journal_name_full 'Z.Anorg.Allg.Chem. '
loop_
_publ_author_name
"B.Krebs"
"E.Luhrs"
"R.Willmer"
"F.-P.Ahlers"
_chemical_name_systematic
;
bis(Tetraphenylphosphonium) bis(pentaselenido)selenate
;
_chemical_melting_point 393.15
_cell_volume   2486.968
_exptl_crystal_colour 'dark red-brown'
_exptl_crystal_density_diffrn 2.066
_exptl_special_details
;
Melts with decomposition.
polymorph i

;
_diffrn_ambient_temperature 140
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0471
_refine_ls_wR_factor_gt 0.0471
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 -1/2+x,-1/2-y,-1/2+z
_cell_length_a 12.748(4)
_cell_length_b 14.659(5)
_cell_length_c 14.036(5)
_cell_angle_alpha 90
_cell_angle_beta 108.53(3)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
P 1.05
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.00000 0.00000 0.00000
Se2 Se 0.09166(8) 0.06076(8) 0.18578(8)
Se3 Se -0.04366(9) 0.13083(8) 0.23594(8)
Se4 Se -0.15922(10) 0.01356(10) 0.25327(8)
Se5 Se -0.27274(9) -0.00367(10) 0.08729(8)
Se6 Se -0.17847(9) -0.09264(8) 0.00378(10)
P1 P 0.8242(2) 0.3781(2) 0.0508(2)
C1 C 0.7246(7) 0.3049(6) 0.0771(7)
C2 C 0.7295(8) 0.2842(6) 0.1751(7)
C3 C 0.6486(8) 0.2271(7) 0.1925(8)
C4 C 0.5662(8) 0.1929(7) 0.1123(7)
C5 C 0.5612(18) 0.2140(7) 0.0159(7)
C6 C 0.6394(7) 0.2688(6) -0.0026(7)
C7 C 0.8546(7) 0.3334(6) -0.0554(6)
C8 C 0.8861(7) 0.2429(6) -0.0569(6)
C9 C 0.9151(7) 0.2093(6) -0.1372(6)
C10 C 0.9081(7) 0.2649(6) -0.2186(7)
C11 C 0.8747(7) 0.3546(6) -0.2188(7)
C12 C 0.8481(7) 0.3900(6) -0.1377(6)
C13 C 0.7694(7) 0.4920(6) 0.0249(6)
C14 C 0.6570(7) 0.5058(7) -0.0220(6)
C15 C 0.6175(8) 0.5936(6) -0.0410(7)
C16 C 0.6893(8) 0.6673(7) -0.0147(7)
C17 C 0.8009(7) 0.6530(6) 0.0295(7)
C18 C 0.8408(7) 0.5654(6) 0.0480(6)
C19 C 0.9483(7) 0.3848(6) 0.1549(6)
C20 C 0.9495(7) 0.4340(6) 0.2400(6)
C21 C 1.0467(7) 0.4403(7) 0.3226(7)
C22 C 1.1423(8) 0.4012(6) 0.3163(7)
C23 C 1.1406(8) 0.3517(7) 0.2330(7)
C24 C 1.0459(7) 0.3440(6) 0.1523(7)
H1 H 0.78780 0.30850 0.23080
H2 H 0.65130 0.21230 0.25980
H3 H 0.51070 0.15370 0.12320
H4 H 0.50250 0.18960 -0.03900
H5 H 0.63540 0.28230 -0.07060
H6 H 0.88760 0.20340 -0.00200
H7 H 0.93990 0.14720 -0.13630
H8 H 0.92660 0.24100 -0.27490
H9 H 0.87020 0.39260 -0.27570
H10 H 0.82550 0.45260 -0.13780
H11 H 0.60710 0.45500 -0.04080
H12 H 0.53990 0.60400 -0.07240
H13 H 0.66100 0.72830 -0.02790
H14 H 0.85120 0.70380 0.04810
H15 H 0.91860 0.55520 0.07670
H16 H 0.88310 0.46420 0.24200
H17 H 1.04740 0.47100 0.38350
H18 H 1.21080 0.40810 0.37020
H19 H 1.20740 0.32240 0.23110
H20 H 1.04760 0.30970 0.09430
Se2B Se -0.09166(8) -0.06076(8) -0.18578(8)
Se6B Se 0.17847(9) 0.09264(8) -0.00378(10)
Se3B Se 0.04366(9) -0.13083(8) -0.23594(8)
Se5B Se 0.27274(9) 0.00367(10) -0.08729(8)
Se4B Se 0.15922(10) -0.01356(10) -0.25327(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
Se1 Se2 2.650 1_555 1_555
Se2 Se3 2.302 1_555 1_555
Se3 Se4 2.326 1_555 1_555
Se4 Se5 2.333 1_555 1_555
Se5 Se6 2.327 1_555 1_555
Se6 Se1 2.665 1_555 1_555
P1 C1 1.788 1_555 1_555
C1 C2 1.390 1_555 1_555
C2 C3 1.409 1_555 1_555
C3 C4 1.368 1_555 1_555
C4 C5 1.370 1_555 1_555
C5 C6 1.368 1_555 1_555
C6 C1 1.392 1_555 1_555
C7 P1 1.780 1_555 1_555
C8 C7 1.388 1_555 1_555
C9 C8 1.384 1_555 1_555
C10 C9 1.383 1_555 1_555
C11 C10 1.382 1_555 1_555
C12 C7 1.403 1_555 1_555
C13 P1 1.802 1_555 1_555
C14 C13 1.388 1_555 1_555
C15 C14 1.377 1_555 1_555
C16 C15 1.388 1_555 1_555
C17 C16 1.375 1_555 1_555
C18 C13 1.380 1_555 1_555
C19 P1 1.783 1_555 1_555
C20 C19 1.391 1_555 1_555
C21 C20 1.405 1_555 1_555
C22 C21 1.375 1_555 1_555
C23 C22 1.370 1_555 1_555
C24 C19 1.391 1_555 1_555
H1 C2 0.960 1_555 1_555
H2 C3 0.959 1_555 1_555
H3 C4 0.961 1_555 1_555
H4 C5 0.957 1_555 1_555
H5 C6 0.960 1_555 1_555
H6 C8 0.959 1_555 1_555
H7 C9 0.962 1_555 1_555
H8 C10 0.960 1_555 1_555
H9 C11 0.960 1_555 1_555
H10 C12 0.962 1_555 1_555
H11 C14 0.960 1_555 1_555
H12 C15 0.959 1_555 1_555
H13 C16 0.960 1_555 1_555
H14 C17 0.963 1_555 1_555
H15 C18 0.956 1_555 1_555
H16 C20 0.964 1_555 1_555
H17 C21 0.964 1_555 1_555
H18 C22 0.962 1_555 1_555
H19 C23 0.962 1_555 1_555
H20 C24 0.963 1_555 1_555
Se2B Se1 2.650 1_555 1_555
Se6B Se1 2.665 1_555 1_555
Se3B Se2B 2.302 1_555 1_555
Se5B Se6B 2.327 1_555 1_555
Se4B Se3B 2.326 1_555 1_555
C11 C12 1.388 1_555 1_555
C17 C18 1.375 1_555 1_555
C23 C24 1.373 1_555 1_555
Se5B Se4B 2.333 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.665 Se6B Se1 1_555 1_555
1 1 DIST2 . 2.650 Se1 Se2B 1_555 1_555
1 1 DIST3 . 2.665 Se6 Se1 1_555 1_555
1 1 DIST4 . 2.650 Se2 Se1 1_555 1_555
#END

data_CSD_CIF_GEFXUK
_audit_creation_date 1999-04-06
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD GEFXUK
_database_code_depnum_ccdc_archive 'CCDC 101279'
_chemical_formula_sum 'C48 H40 N2 P4 Se5'
_chemical_formula_moiety
;
C48 H40 N2 P4 Se5
;
_journal_coden_Cambridge 1290
_journal_year 1998
_journal_page_first 1573
_journal_name_full 'Eur.J.Inorg.Chem. '
loop_
_publ_author_name
"R.Cea-Olivares"
"G.Canseco-Melchor"
"V.Garcia-Montalvo"
"S.Hernandez-Ortega"
"J.Novosad"
_chemical_name_systematic
;
2,2,4,4,8,8,10,10-Octaphenyl-3,9-diaza-2,4,8,10-tetraphospha-1,5,6,7,11-pentas
elenaspiro(5.5)undeca-2,8-diene
;
_chemical_name_common
;
bis(N-(Diphenylphosphanylselenoyl)-P,P-diphenylphosphanylselenoic 
amidato-Se,Se')selenium(ii)
;
_chemical_melting_point 483
_cell_volume   2349.388
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.645
_exptl_special_details
;
Isomorphous with the Sn and Te analogues

;
_exptl_crystal_description 'Prism'
_exptl_crystal_preparation 'chloroform/n-hexane'
_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 0.0336
_refine_ls_wR_factor_gt 0.0336
_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 10.158(2)
_cell_length_b 13.090(2)
_cell_length_c 18.239(5)
_cell_angle_alpha 89.42(2)
_cell_angle_beta 82.56(2)
_cell_angle_gamma 77.72(1)
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.50000 0.00000 0.00000
Se2 Se 0.67501(11) -0.08337(7) 0.09083(7)
Se3 Se 0.29941(12) -0.03133(8) 0.10260(7)
Se4 Se -0.50000 0.50000 0.50000
Se5 Se -0.37951(10) 0.52434(7) 0.61669(6)
Se6 Se -0.72558(10) 0.62395(7) 0.56657(6)
P1 P 0.6396(2) -0.24194(17) 0.08543(14)
P2 P 0.3460(2) -0.19476(18) 0.06859(14)
P3 P -0.3735(2) 0.68844(16) 0.60049(13)
P4 P -0.6494(2) 0.76781(16) 0.56146(13)
N1 N -0.5127(7) 0.7689(5) 0.5951(4)
N2 N 0.4986(8) -0.2572(6) 0.0626(5)
C1 C 0.6668(9) -0.2994(7) 0.1740(5)
C2 C 0.6955(11) -0.4081(7) 0.1807(6)
H1 H 0.70660 -0.45050 0.13880
C3 C 0.7073(13) -0.4526(8) 0.2486(6)
H2 H 0.72390 -0.52510 0.25200
C4 C 0.6956(11) -0.3941(9) 0.3106(6)
H3 H 0.70710 -0.42570 0.35590
C5 C 0.6665(11) -0.2877(9) 0.3054(6)
H4 H 0.65570 -0.24600 0.34770
C6 C 0.6530(9) -0.2419(7) 0.2370(6)
H5 H 0.63380 -0.16940 0.23430
C7 C 0.7655(10) -0.3205(8) 0.0191(5)
C8 C 0.7355(11) -0.4075(8) -0.0152(6)
H6 H 0.64970 -0.42270 -0.00490
C9 C 0.8336(14) -0.4692(10) -0.0637(7)
H7 H 0.81510 -0.52830 -0.08470
C10 C 0.9591(14) -0.4451(12) -0.0819(7)
H8 H 1.02350 -0.48560 -0.11680
C11 C 0.9881(12) -0.3619(10) -0.0485(7)
H9 H 1.07370 -0.34680 -0.05960
C12 C 0.8946(11) -0.3011(9) 0.0006(6)
H10 H 0.91710 -0.24450 0.02260
C13 C 0.241(1) -0.2584(8) 0.1333(5)
C14 C 0.1026(12) -0.226(1) 0.1456(7)
H11 H 0.05940 -0.16840 0.12110
C15 C 0.0279(15) -0.2786(13) 0.1942(8)
H12 H -0.06600 -0.25570 0.20150
C16 C 0.084(2) -0.3624(14) 0.2320(8)
H13 H 0.03030 -0.39600 0.26480
C17 C 0.2215(18) -0.3967(12) 0.2212(7)
H14 H 0.26260 -0.45390 0.24680
C18 C 0.3002(12) -0.3454(9) 0.1712(6)
H15 H 0.39390 -0.36970 0.16310
C19 C 0.2937(10) -0.2063(8) -0.0220(5)
C20 C 0.3658(13) -0.2842(10) -0.0697(6)
H16 H 0.44060 -0.33050 -0.05550
C21 C 0.3288(14) -0.2944(12) -0.1382(7)
H17 H 0.37810 -0.34840 -0.16980
C22 C 0.2216(19) -0.2274(14) -0.1611(8)
H18 H 0.19840 -0.23340 -0.20830
C23 C 0.1479(17) -0.1501(11) -0.1125(9)
H19 H 0.07270 -0.10420 -0.12670
C24 C 0.1833(12) -0.1400(8) -0.0441(7)
H20 H 0.13190 -0.08740 -0.01200
C25 C -0.3079(9) 0.7258(6) 0.6803(5)
C26 C -0.1704(11) 0.6984(9) 0.6872(6)
H21 H -0.11040 0.66220 0.64860
C27 C -0.1218(14) 0.7231(11) 0.7485(8)
H22 H -0.02850 0.70810 0.75010
C28 C -0.2071(17) 0.7693(11) 0.8078(9)
H23 H -0.17340 0.78140 0.85120
C29 C -0.3421(15) 0.7978(9) 0.8031(6)
H24 H -0.40040 0.83260 0.84290
C30 C -0.3944(12) 0.7757(8) 0.7402(6)
H25 H -0.48750 0.79430 0.73820
C31 C -0.2475(9) 0.7031(6) 0.5241(5)
C32 C -0.2406(12) 0.8049(8) 0.5039(6)
H26 H -0.30380 0.86090 0.52720
C33 C -0.1412(12) 0.8233(9) 0.4498(6)
H27 H -0.13810 0.89140 0.43570
C34 C -0.0462(11) 0.7402(10) 0.4167(6)
H28 H 0.02330 0.75230 0.38140
C35 C -0.0534(11) 0.6406(9) 0.4355(7)
H29 H 0.00800 0.58450 0.41120
C36 C -0.1524(11) 0.6232(8) 0.4908(6)
H30 H -0.15360 0.55510 0.50530
C37 C -0.7816(9) 0.8618(7) 0.6145(5)
C38 C -0.7543(11) 0.9209(7) 0.6707(6)
H31 H -0.66550 0.91440 0.68080
C39 C -0.8606(13) 0.9907(8) 0.7124(6)
H32 H -0.84210 1.02780 0.75160
C40 C -0.9880(13) 1.0049(9) 0.6968(7)
H33 H -1.05760 1.05190 0.72470
C41 C -1.0160(12) 0.948(1) 0.6377(9)
H34 H -1.10410 0.95790 0.62590
C42 C -0.9138(11) 0.8787(8) 0.5982(7)
H35 H -0.93310 0.84160 0.55910
C43 C -0.6400(8) 0.8152(6) 0.4682(5)
C44 C -0.591(1) 0.9065(7) 0.4550(5)
H36 H -0.56180 0.93920 0.49300
C45 C -0.5864(11) 0.9474(8) 0.3856(6)
H37 H -0.54940 1.00620 0.37660
C46 C -0.6342(10) 0.9050(8) 0.3293(6)
H38 H -0.63180 0.93470 0.28270
C47 C -0.6859(11) 0.8174(8) 0.3431(6)
H39 H -0.71970 0.78750 0.30550
C48 C -0.6886(10) 0.7731(7) 0.4111(6)
H40 H -0.72390 0.71340 0.41910
Se2A Se 0.32499(11) 0.08337(7) -0.09083(7)
P1A P 0.3604(2) 0.24194(17) -0.08543(14)
N2A N 0.5014(8) 0.2572(6) -0.0626(5)
P2A P 0.6540(2) 0.19476(18) -0.06859(14)
Se3A Se 0.70059(12) 0.03133(8) -0.10260(7)
C13A C 0.759(1) 0.2584(8) -0.1333(5)
C14A C 0.8974(12) 0.226(1) -0.1456(7)
H11A H 0.94060 0.16840 -0.12110
C15A C 0.9721(15) 0.2786(13) -0.1942(8)
H12A H 1.06600 0.25570 -0.20150
C16A C 0.916(2) 0.3624(14) -0.2320(8)
H13A H 0.96970 0.39600 -0.26480
C17A C 0.7785(18) 0.3967(12) -0.2212(7)
H14A H 0.73740 0.45390 -0.24680
C18A C 0.6998(12) 0.3454(9) -0.1712(6)
H15A H 0.60610 0.36970 -0.16310
C19A C 0.7063(10) 0.2063(8) 0.0220(5)
C20A C 0.6342(13) 0.2842(10) 0.0697(6)
H16A H 0.55940 0.33050 0.05550
C21A C 0.6712(14) 0.2944(12) 0.1382(7)
H17A H 0.62190 0.34840 0.16980
C22A C 0.7784(19) 0.2274(14) 0.1611(8)
H18A H 0.80160 0.23340 0.20830
C23A C 0.8521(17) 0.1501(11) 0.1125(9)
H19A H 0.92730 0.10420 0.12670
C24A C 0.8167(12) 0.1400(8) 0.0441(7)
H20A H 0.86810 0.08740 0.01200
C1A C 0.3332(9) 0.2994(7) -0.1740(5)
C2A C 0.3045(11) 0.4081(7) -0.1807(6)
H1A H 0.29340 0.45050 -0.13880
C3A C 0.2927(13) 0.4526(8) -0.2486(6)
H2A H 0.27610 0.52510 -0.25200
C4A C 0.3044(11) 0.3941(9) -0.3106(6)
H3A H 0.29290 0.42570 -0.35590
C5A C 0.3335(11) 0.2877(9) -0.3054(6)
H4A H 0.34430 0.24600 -0.34770
C6A C 0.3470(9) 0.2419(7) -0.2370(6)
H5A H 0.36620 0.16940 -0.23430
C7A C 0.2345(10) 0.3205(8) -0.0191(5)
C8A C 0.2645(11) 0.4075(8) 0.0152(6)
H6A H 0.35030 0.42270 0.00490
C9A C 0.1664(14) 0.4692(10) 0.0637(7)
H7A H 0.18490 0.52830 0.08470
C10A C 0.0409(14) 0.4451(12) 0.0819(7)
H8A H -0.02350 0.48560 0.11680
C11A C 0.0119(12) 0.3619(10) 0.0485(7)
H9A H -0.07370 0.34680 0.05960
C12A C 0.1054(11) 0.3011(9) -0.0006(6)
H10A H 0.08290 0.24450 -0.02260
Se5A Se -0.62049(10) 0.47566(7) 0.38331(6)
P3A P -0.6265(2) 0.31156(16) 0.39951(13)
N1A N -0.4873(7) 0.2311(5) 0.4049(4)
P4A P -0.3506(2) 0.23219(16) 0.43854(13)
Se6A Se -0.27442(10) 0.37605(7) 0.43343(6)
C37A C -0.2184(9) 0.1382(7) 0.3855(5)
C38A C -0.2457(11) 0.0791(7) 0.3293(6)
H31A H -0.33450 0.08560 0.31920
C39A C -0.1394(13) 0.0093(8) 0.2876(6)
H32A H -0.15790 -0.02780 0.24840
C40A C -0.0120(13) -0.0049(9) 0.3032(7)
H33A H 0.05760 -0.05190 0.27530
C41A C 0.0160(12) 0.052(1) 0.3623(9)
H34A H 0.10410 0.04210 0.37410
C42A C -0.0862(11) 0.1213(8) 0.4018(7)
H35A H -0.06690 0.15840 0.44090
C43A C -0.3600(8) 0.1848(6) 0.5318(5)
C44A C -0.409(1) 0.0935(7) 0.5450(5)
H36A H -0.43820 0.06080 0.50700
C45A C -0.4136(11) 0.0526(8) 0.6144(6)
H37A H -0.45060 -0.00620 0.62340
C46A C -0.3658(10) 0.0950(8) 0.6707(6)
H38A H -0.36820 0.06530 0.71730
C47A C -0.3141(11) 0.1826(8) 0.6569(6)
H39A H -0.28030 0.21250 0.69450
C48A C -0.3114(10) 0.2269(7) 0.5889(6)
H40A H -0.27610 0.28660 0.58090
C25A C -0.6921(9) 0.2742(6) 0.3197(5)
C26A C -0.8296(11) 0.3016(9) 0.3128(6)
H21A H -0.88960 0.33780 0.35140
C27A C -0.8782(14) 0.2769(11) 0.2515(8)
H22A H -0.97150 0.29190 0.24990
C28A C -0.7929(17) 0.2307(11) 0.1922(9)
H23A H -0.82660 0.21860 0.14880
C29A C -0.6579(15) 0.2022(9) 0.1969(6)
H24A H -0.59960 0.16740 0.15710
C30A C -0.6056(12) 0.2243(8) 0.2598(6)
H25A H -0.51250 0.20570 0.26180
C31A C -0.7525(9) 0.2969(6) 0.4759(5)
C32A C -0.7594(12) 0.1951(8) 0.4961(6)
H26A H -0.69620 0.13910 0.47280
C33A C -0.8588(12) 0.1767(9) 0.5502(6)
H27A H -0.86190 0.10860 0.56430
C34A C -0.9538(11) 0.2598(10) 0.5833(6)
H28A H -1.02330 0.24770 0.61860
C35A C -0.9466(11) 0.3594(9) 0.5645(7)
H29A H -1.00800 0.41550 0.58880
C36A C -0.8476(11) 0.3768(8) 0.5092(6)
H30A H -0.84640 0.44490 0.49470
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
Se1 Se2 2.645 1_555 1_555
Se2 P1 2.186 1_555 1_555
Se3 Se1 2.678 1_555 1_555
Se4 Se5 2.643 1_555 1_555
Se5 P3 2.178 1_555 1_555
Se6 Se4 2.664 1_555 1_555
P1 N2 1.595 1_555 1_555
P2 Se3 2.169 1_555 1_555
P3 N1 1.587 1_555 1_555
P4 Se6 2.180 1_555 1_555
N1 P4 1.592 1_555 1_555
N2 P2 1.582 1_555 1_555
C1 P1 1.804 1_555 1_555
C2 C1 1.398 1_555 1_555
H1 C2 0.930 1_555 1_555
C3 C2 1.372 1_555 1_555
H2 C3 0.931 1_555 1_555
C4 C3 1.350 1_555 1_555
H3 C4 0.930 1_555 1_555
C5 C4 1.366 1_555 1_555
H4 C5 0.931 1_555 1_555
C6 C1 1.356 1_555 1_555
H5 C6 0.929 1_555 1_555
C7 P1 1.795 1_555 1_555
C8 C7 1.412 1_555 1_555
H6 C8 0.930 1_555 1_555
C9 C8 1.368 1_555 1_555
H7 C9 0.931 1_555 1_555
C10 C9 1.376 1_555 1_555
H8 C10 0.930 1_555 1_555
C11 C10 1.357 1_555 1_555
H9 C11 0.929 1_555 1_555
C12 C7 1.387 1_555 1_555
H10 C12 0.929 1_555 1_555
C13 P2 1.805 1_555 1_555
C14 C13 1.369 1_555 1_555
H11 C14 0.929 1_555 1_555
C15 C14 1.368 1_555 1_555
H12 C15 0.929 1_555 1_555
C16 C15 1.351 1_555 1_555
H13 C16 0.928 1_555 1_555
C17 C16 1.362 1_555 1_555
H14 C17 0.929 1_555 1_555
C18 C13 1.392 1_555 1_555
H15 C18 0.930 1_555 1_555
C19 P2 1.817 1_555 1_555
C20 C19 1.367 1_555 1_555
H16 C20 0.929 1_555 1_555
C21 C20 1.366 1_555 1_555
H17 C21 0.930 1_555 1_555
C22 C21 1.354 1_555 1_555
H18 C22 0.930 1_555 1_555
C23 C22 1.376 1_555 1_555
H19 C23 0.930 1_555 1_555
C24 C19 1.367 1_555 1_555
H20 C24 0.930 1_555 1_555
C25 P3 1.791 1_555 1_555
C26 C25 1.388 1_555 1_555
H21 C26 0.930 1_555 1_555
C27 C26 1.348 1_555 1_555
H22 C27 0.930 1_555 1_555
C28 C27 1.354 1_555 1_555
H23 C28 0.930 1_555 1_555
C29 C28 1.356 1_555 1_555
H24 C29 0.930 1_555 1_555
C30 C25 1.383 1_555 1_555
H25 C30 0.930 1_555 1_555
C31 P3 1.804 1_555 1_555
C32 C31 1.393 1_555 1_555
H26 C32 0.930 1_555 1_555
C33 C32 1.375 1_555 1_555
H27 C33 0.931 1_555 1_555
C34 C33 1.377 1_555 1_555
H28 C34 0.930 1_555 1_555
C35 C34 1.359 1_555 1_555
H29 C35 0.930 1_555 1_555
C36 C31 1.352 1_555 1_555
H30 C36 0.929 1_555 1_555
C37 P4 1.799 1_555 1_555
C38 C37 1.381 1_555 1_555
H31 C38 0.930 1_555 1_555
C39 C38 1.400 1_555 1_555
H32 C39 0.929 1_555 1_555
C40 C39 1.335 1_555 1_555
H33 C40 0.930 1_555 1_555
C41 C40 1.408 1_555 1_555
H34 C41 0.930 1_555 1_555
C42 C37 1.384 1_555 1_555
H35 C42 0.931 1_555 1_555
C43 P4 1.802 1_555 1_555
C44 C43 1.396 1_555 1_555
H36 C44 0.930 1_555 1_555
C45 C44 1.368 1_555 1_555
H37 C45 0.930 1_555 1_555
C46 C45 1.361 1_555 1_555
H38 C46 0.931 1_555 1_555
C47 C46 1.368 1_555 1_555
H39 C47 0.930 1_555 1_555
C48 C43 1.376 1_555 1_555
H40 C48 0.929 1_555 1_555
Se2A Se1 2.645 1_555 1_555
P1A Se2A 2.186 1_555 1_555
N2A P1A 1.595 1_555 1_555
P2A N2A 1.582 1_555 1_555
Se3A Se1 2.678 1_555 1_555
C13A P2A 1.805 1_555 1_555
C14A C13A 1.369 1_555 1_555
H11A C14A 0.929 1_555 1_555
C15A C14A 1.368 1_555 1_555
H12A C15A 0.929 1_555 1_555
C16A C15A 1.351 1_555 1_555
H13A C16A 0.928 1_555 1_555
C17A C16A 1.362 1_555 1_555
H14A C17A 0.929 1_555 1_555
C18A C13A 1.392 1_555 1_555
H15A C18A 0.930 1_555 1_555
C19A P2A 1.817 1_555 1_555
C20A C19A 1.367 1_555 1_555
H16A C20A 0.929 1_555 1_555
C21A C20A 1.366 1_555 1_555
H17A C21A 0.930 1_555 1_555
C22A C21A 1.354 1_555 1_555
H18A C22A 0.930 1_555 1_555
C23A C22A 1.376 1_555 1_555
H19A C23A 0.930 1_555 1_555
C24A C19A 1.367 1_555 1_555
H20A C24A 0.930 1_555 1_555
C1A P1A 1.804 1_555 1_555
C2A C1A 1.398 1_555 1_555
H1A C2A 0.930 1_555 1_555
C3A C2A 1.372 1_555 1_555
H2A C3A 0.931 1_555 1_555
C4A C3A 1.350 1_555 1_555
H3A C4A 0.930 1_555 1_555
C5A C4A 1.366 1_555 1_555
H4A C5A 0.931 1_555 1_555
C6A C1A 1.356 1_555 1_555
H5A C6A 0.929 1_555 1_555
C7A P1A 1.795 1_555 1_555
C8A C7A 1.412 1_555 1_555
H6A C8A 0.930 1_555 1_555
C9A C8A 1.368 1_555 1_555
H7A C9A 0.931 1_555 1_555
C10A C9A 1.376 1_555 1_555
H8A C10A 0.930 1_555 1_555
C11A C10A 1.357 1_555 1_555
H9A C11A 0.929 1_555 1_555
C12A C7A 1.387 1_555 1_555
H10A C12A 0.929 1_555 1_555
Se5A Se4 2.643 1_555 1_555
P3A Se5A 2.178 1_555 1_555
N1A P3A 1.587 1_555 1_555
P4A N1A 1.592 1_555 1_555
Se6A Se4 2.664 1_555 1_555
C37A P4A 1.799 1_555 1_555
C38A C37A 1.381 1_555 1_555
H31A C38A 0.930 1_555 1_555
C39A C38A 1.400 1_555 1_555
H32A C39A 0.929 1_555 1_555
C40A C39A 1.335 1_555 1_555
H33A C40A 0.930 1_555 1_555
C41A C40A 1.408 1_555 1_555
H34A C41A 0.930 1_555 1_555
C42A C37A 1.384 1_555 1_555
H35A C42A 0.931 1_555 1_555
C43A P4A 1.802 1_555 1_555
C44A C43A 1.396 1_555 1_555
H36A C44A 0.930 1_555 1_555
C45A C44A 1.368 1_555 1_555
H37A C45A 0.930 1_555 1_555
C46A C45A 1.361 1_555 1_555
H38A C46A 0.931 1_555 1_555
C47A C46A 1.368 1_555 1_555
H39A C47A 0.930 1_555 1_555
C48A C43A 1.376 1_555 1_555
H40A C48A 0.929 1_555 1_555
C25A P3A 1.791 1_555 1_555
C26A C25A 1.388 1_555 1_555
H21A C26A 0.930 1_555 1_555
C27A C26A 1.348 1_555 1_555
H22A C27A 0.930 1_555 1_555
C28A C27A 1.354 1_555 1_555
H23A C28A 0.930 1_555 1_555
C29A C28A 1.356 1_555 1_555
H24A C29A 0.930 1_555 1_555
C30A C25A 1.383 1_555 1_555
H25A C30A 0.930 1_555 1_555
C31A P3A 1.804 1_555 1_555
C32A C31A 1.393 1_555 1_555
H26A C32A 0.930 1_555 1_555
C33A C32A 1.375 1_555 1_555
H27A C33A 0.931 1_555 1_555
C34A C33A 1.377 1_555 1_555
H28A C34A 0.930 1_555 1_555
C35A C34A 1.359 1_555 1_555
H29A C35A 0.930 1_555 1_555
C36A C31A 1.352 1_555 1_555
H30A C36A 0.929 1_555 1_555
C5 C6 1.389 1_555 1_555
C11 C12 1.345 1_555 1_555
C17 C18 1.396 1_555 1_555
C23 C24 1.358 1_555 1_555
C29 C30 1.383 1_555 1_555
C35 C36 1.382 1_555 1_555
C41 C42 1.356 1_555 1_555
C47 C48 1.363 1_555 1_555
P2A Se3A 2.169 1_555 1_555
C17A C18A 1.396 1_555 1_555
C23A C24A 1.358 1_555 1_555
C5A C6A 1.389 1_555 1_555
C11A C12A 1.345 1_555 1_555
P4A Se6A 2.180 1_555 1_555
C41A C42A 1.356 1_555 1_555
C47A C48A 1.363 1_555 1_555
C29A C30A 1.383 1_555 1_555
C35A C36A 1.382 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.678 Se3A Se1 1_555 1_555
1 1 DIST2 . 2.645 Se1 Se2A 1_555 1_555
1 1 DIST3 . 2.678 Se3 Se1 1_555 1_555
1 1 DIST4 . 2.645 Se2 Se1 1_555 1_555
1 2 DIST1 . 2.664 Se6A Se4 1_555 1_555
1 2 DIST2 . 2.643 Se4 Se5A 1_555 1_555
1 2 DIST3 . 2.664 Se6 Se4 1_555 1_555
1 2 DIST4 . 2.643 Se5 Se4 1_555 1_555
#END

data_CSD_CIF_KUHSEL
_audit_creation_date 1993-02-02
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD KUHSEL
_database_code_depnum_ccdc_archive 'CCDC 1200799'
_database_code_depnum_ccdc_fiz 'CSD 56257'
_chemical_formula_sum 'C40 H72 N6 Se5'
_chemical_formula_moiety
;
C8 N4 Se5 2-,2(C16 H36 N1 1+)
;
_journal_coden_Cambridge 48
_journal_volume 125
_journal_year 1992
_journal_page_first 1565
_journal_name_full 'Chem.Ber. '
loop_
_publ_author_name
"H.-U.Hummel"
"E.Fischer"
"T.Fischer"
"D.Gruss"
"A.Franke"
"W.Dietzsch"
_chemical_name_systematic
;
bis(Tetra-n-butylammonium) 
bis(2,2-dicyano-ethylene-1,1-diselenolato)-selenium(ii)
;
_cell_volume   2431.944
_exptl_crystal_colour 'yellow'
_exptl_crystal_density_diffrn 1.41
_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 0.0516
_refine_ls_wR_factor_gt 0.0516
_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 14.004(2)
_cell_length_b 8.973(2)
_cell_length_c 20.157(4)
_cell_angle_alpha 90
_cell_angle_beta 106.23(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.1160(1) 0.0029(2) 0.1269(1)
Se2 Se 0.1717(2) -0.0985(2) -0.0090(1)
Se3 Se 0.00000 0.00000 0.00000
C1 C 0.206(1) -0.083(1) 0.0866(7)
C2 C 0.326(1) -0.121(2) 0.198(1)
N1 N 0.3518(9) -0.110(2) 0.2569(7)
N2 N 0.416(1) -0.282(2) 0.0763(8)
C3 C 0.296(1) -0.138(1) 0.1257(7)
C4 C 0.363(1) -0.214(2) 0.0975(8)
N3 N 0.2594(5) 0.3793(9) 0.9296(4)
C5 C 0.2447(8) 0.259(1) 0.8762(6)
C6 C 0.3144(8) 0.261(1) 0.8316(6)
C7 C 0.2844(9) 0.149(1) 0.7732(6)
C8 C 0.355(1) 0.146(2) 0.7293(7)
C9 C 0.3646(8) 0.376(1) 0.9786(5)
C10 C 0.3903(8) 0.237(1) 1.0210(6)
C11 C 0.4936(9) 0.259(1) 1.0734(6)
C12 C 0.531(1) 0.122(2) 1.1145(7)
C13 C 0.1834(8) 0.357(1) 0.9682(5)
C14 C 0.1835(8) 0.469(1) 1.0241(6)
C15 C 0.1182(9) 0.424(1) 1.0694(6)
C16 C 0.1086(9) 0.544(1) 1.1195(6)
C17 C 0.2487(7) 0.534(1) 0.8972(5)
C18 C 0.1476(8) 0.566(1) 0.8462(6)
C19 C 0.1446(9) 0.725(1) 0.8193(6)
C20 C 0.042(1) 0.766(2) 0.7743(8)
H1 H 0.2534(8) 0.153(1) 0.9026(6)
H2 H 0.1698(8) 0.269(1) 0.8428(6)
H3 H 0.3136(8) 0.371(1) 0.8096(6)
H4 H 0.3886(8) 0.236(1) 0.8630(6)
H5 H 0.2110(9) 0.177(1) 0.7410(6)
H6 H 0.2831(9) 0.039(1) 0.7953(6)
H7 H 0.331(1) 0.064(2) 0.6889(7)
H8 H 0.429(1) 0.118(2) 0.7608(7)
H9 H 0.357(1) 0.255(2) 0.7066(7)
H10 H 0.3727(8) 0.469(1) 1.0135(5)
H11 H 0.4166(8) 0.387(1) 0.9482(5)
H12 H 0.3353(8) 0.217(1) 1.0483(6)
H13 H 0.3924(8) 0.143(1) 0.9878(6)
H14 H 0.4885(9) 0.348(1) 1.1084(6)
H15 H 0.5459(9) 0.290(1) 1.0452(6)
H16 H 0.603(1) 0.144(2) 1.1499(7)
H17 H 0.537(1) 0.032(2) 1.0801(7)
H18 H 0.480(1) 0.090(2) 1.1433(7)
H19 H 0.1109(8) 0.360(1) 0.9311(5)
H20 H 0.1957(8) 0.248(1) 0.9920(5)
H21 H 0.2589(8) 0.482(1) 1.0564(6)
H22 H 0.1570(8) 0.575(1) 0.9998(6)
H23 H 0.1500(9) 0.326(1) 1.0985(6)
H24 H 0.0449(9) 0.398(1) 1.0366(6)
H25 H 0.0615(9) 0.505(1) 1.1501(6)
H26 H 0.0762(9) 0.642(1) 1.0913(6)
H27 H 0.1813(9) 0.571(1) 1.1532(6)
H28 H 0.2613(7) 0.615(1) 0.9382(5)
H29 H 0.3047(7) 0.546(1) 0.8701(5)
H30 H 0.0902(8) 0.552(1) 0.8720(6)
H31 H 0.1350(8) 0.489(1) 0.8034(6)
H32 H 0.1971(9) 0.735(1) 0.7892(6)
H33 H 0.1652(9) 0.801(1) 0.8627(6)
H34 H 0.043(1) 0.880(2) 0.7563(8)
H35 H -0.011(1) 0.757(2) 0.8041(8)
H36 H 0.021(1) 0.692(2) 0.7306(8)
Se1B Se -0.1160(1) -0.0029(2) -0.1269(1)
Se2B Se -0.1717(2) 0.0985(2) 0.0090(1)
C1B C -0.206(1) 0.083(1) -0.0866(7)
C3B C -0.296(1) 0.138(1) -0.1257(7)
C2B C -0.326(1) 0.121(2) -0.198(1)
C4B C -0.363(1) 0.214(2) -0.0975(8)
N1B N -0.3518(9) 0.110(2) -0.2569(7)
N2B N -0.416(1) 0.282(2) -0.0763(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
Se1 Se3 2.619 1_555 1_555
Se2 Se3 2.615 1_555 1_555
Se3 Se1B 2.619 1_555 1_555
C1 Se1 1.848 1_555 1_555
C2 N1 1.145 1_555 1_555
N2 C4 1.133 1_555 1_555
C3 C1 1.378 1_555 1_555
C4 C3 1.402 1_555 1_555
N3 C5 1.497 1_555 1_555
C5 C6 1.501 1_555 1_555
C6 C7 1.515 1_555 1_555
C7 C8 1.500 1_555 1_555
C8 H7 1.079 1_555 1_555
C9 N3 1.528 1_555 1_555
C10 C9 1.498 1_555 1_555
C11 C10 1.547 1_555 1_555
C12 C11 1.493 1_555 1_555
C13 N3 1.497 1_555 1_555
C14 C13 1.510 1_555 1_555
C15 C14 1.517 1_555 1_555
C16 C15 1.508 1_555 1_555
C17 N3 1.524 1_555 1_555
C18 C17 1.526 1_555 1_555
C19 C18 1.523 1_555 1_555
C20 C19 1.515 1_555 1_555
H1 C5 1.080 1_555 1_555
H2 C5 1.080 1_555 1_555
H3 C6 1.081 1_555 1_555
H4 C6 1.078 1_555 1_555
H5 C7 1.081 1_555 1_555
H6 C7 1.085 1_555 1_555
H8 C8 1.083 1_555 1_555
H9 C8 1.083 1_555 1_555
H10 C9 1.077 1_555 1_555
H11 C9 1.079 1_555 1_555
H12 C10 1.079 1_555 1_555
H13 C10 1.082 1_555 1_555
H14 C11 1.081 1_555 1_555
H15 C11 1.081 1_555 1_555
H16 C12 1.078 1_555 1_555
H17 C12 1.083 1_555 1_555
H18 C12 1.078 1_555 1_555
H19 C13 1.080 1_555 1_555
H20 C13 1.082 1_555 1_555
H21 C14 1.081 1_555 1_555
H22 C14 1.087 1_555 1_555
H23 C15 1.081 1_555 1_555
H24 C15 1.080 1_555 1_555
H25 C16 1.080 1_555 1_555
H26 C16 1.076 1_555 1_555
H27 C16 1.082 1_555 1_555
H28 C17 1.077 1_555 1_555
H29 C17 1.079 1_555 1_555
H30 C18 1.080 1_555 1_555
H31 C18 1.081 1_555 1_555
H32 C19 1.080 1_555 1_555
H33 C19 1.083 1_555 1_555
H34 C20 1.087 1_555 1_555
H35 C20 1.080 1_555 1_555
H36 C20 1.076 1_555 1_555
Se1B C1B 1.848 1_555 1_555
Se2B Se3 2.615 1_555 1_555
C1B Se2B 1.856 1_555 1_555
C3B C1B 1.378 1_555 1_555
C2B C3B 1.408 1_555 1_555
C4B C3B 1.402 1_555 1_555
N1B C2B 1.145 1_555 1_555
N2B C4B 1.133 1_555 1_555
Se2 C1 1.856 1_555 1_555
C2 C3 1.408 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.615 Se2B Se3 1_555 1_555
1 1 DIST2 . 2.619 Se3 Se1B 1_555 1_555
1 1 DIST3 . 2.615 Se2 Se3 1_555 1_555
1 1 DIST4 . 2.619 Se1 Se3 1_555 1_555
#END

data_CSD_CIF_QAZBIC
_audit_creation_date 2001-04-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QAZBIC
_database_code_depnum_ccdc_archive 'CCDC 144857'
_chemical_formula_sum 'C36 H80 Mo6 N6 O4 S12 Se15'
_chemical_formula_moiety
;
C30 H60 Mo6 N6 S12 Se15,3(C2 H6 O1),H2 O1
;
_journal_coden_Cambridge 580
_journal_volume 19
_journal_year 2000
_journal_page_first 2127
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"M.J.Almond"
"M.G.B.Drew"
"H.Redman"
"D.A.Rice"
_chemical_name_systematic
;
(μ₆-Trideca-selenido)-bis(μ₃-selenido)-hexakis(N,N-diethyldithiocarbamat
o-S,S')-hexa-molybdenum ethanol solvate monohydrate
;
_cell_volume   7944.715
_exptl_crystal_colour 'red-orange'
_exptl_crystal_density_diffrn 2.346
_exptl_special_details
;
isostructural with the sulfur analogue

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

;
_refine_special_details
;
The ethanol solvent molecules and the water molecules are disordered.

;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0727
_refine_ls_wR_factor_gt 0.0727
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C 2 c b'
_symmetry_Int_Tables_number 41
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,-y,-z
3 x,1/2-y,1/2+z
4 x,1/2+y,1/2-z
5 1/2+x,1/2+y,z
6 1/2+x,1/2-y,-z
7 1/2+x,-y,1/2+z
8 1/2+x,y,1/2-z
_cell_length_a 16.543(14)
_cell_length_b 27.31(3)
_cell_length_c 17.585(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
Mo 1.47
N 0.68
O 0.68
S 1.02
Se 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo1 Mo 0.70661(11) 0.34751(7) 0.02552(10)
Mo2 Mo 0.54835(11) 0.37937(7) 0.01827(10)
Mo3 Mo 0.63865(11) 0.37079(7) -0.11364(10)
Se1 Se 0.76493(14) 0.41076(9) -0.06373(14)
Se2 Se 0.77786(16) 0.32844(11) -0.10167(17)
Se3 Se 0.65432(14) 0.42296(9) 0.09614(13)
Se4 Se 0.57538(14) 0.45168(9) -0.06992(14)
Se5 Se 0.48290(15) 0.39352(10) -0.11639(15)
Se6 Se 0.60959(17) 0.34598(11) 0.14373(14)
Se7 Se 0.7131(2) 0.50000 0.00000
Se8 Se 0.5944(2) 0.30026(12) -0.03449(19)
S1 S 0.7612(4) 0.2662(2) 0.0680(4)
S2 S 0.8344(4) 0.3590(2) 0.1031(4)
C1 C 0.6389(17) 0.3647(10) -0.2852(15)
N1 N 0.6287(13) 0.3619(8) -0.3609(11)
C2 C 0.5945(19) 0.3180(13) -0.3986(19)
H1 H 0.62250 0.31250 -0.44630
H2 H 0.60330 0.28960 -0.36650
C3 C 0.510(3) 0.3230(17) -0.413(3)
H3 H 0.48090 0.31990 -0.36620
H4 H 0.49310 0.29780 -0.44770
H5 H 0.49980 0.35450 -0.43510
C4 C 0.6576(19) 0.4034(11) -0.4057(18)
H6 H 0.64170 0.43360 -0.38080
H7 H 0.63230 0.40270 -0.45540
C5 C 0.755(3) 0.4029(19) -0.416(3)
H8 H 0.78060 0.39490 -0.36850
H9 H 0.77340 0.43470 -0.43240
H10 H 0.77010 0.37890 -0.45350
S3 S 0.6105(4) 0.3159(3) -0.2251(3)
S4 S 0.6712(5) 0.4146(3) -0.2374(3)
C6 C 0.8392(13) 0.2966(8) 0.1128(12)
N2 N 0.8962(11) 0.2737(7) 0.1521(10)
C7 C 0.9005(14) 0.2197(8) 0.1558(13)
H11 H 0.88150 0.20640 0.10780
H12 H 0.95670 0.21010 0.16150
C8 C 0.854(2) 0.1977(12) 0.2168(19)
H13 H 0.87370 0.20960 0.26480
H14 H 0.86000 0.16270 0.21490
H15 H 0.79820 0.20620 0.21120
C9 C 0.9585(16) 0.3018(11) 0.1966(16)
H16 H 0.97670 0.28290 0.24000
H17 H 0.93630 0.33260 0.21450
C10 C 1.029(2) 0.3110(13) 0.141(2)
H18 H 1.07970 0.30830 0.16720
H19 H 1.02450 0.34330 0.11930
H20 H 1.02750 0.28720 0.10040
S5 S 0.4457(4) 0.4329(3) 0.0837(4)
S6 S 0.4248(4) 0.3306(2) 0.0504(4)
C11 C 0.3809(14) 0.3821(9) 0.0894(13)
N3 N 0.3092(14) 0.3840(8) 0.1152(13)
C12 C 0.267(3) 0.4307(17) 0.150(3)
H21 H 0.30990 0.44240 0.18230
H22 H 0.26890 0.45210 0.10580
C13 C 0.194(9) 0.454(5) 0.191(8)
H23 H 0.18320 0.48570 0.17040
H24 H 0.20610 0.45690 0.24450
H25 H 0.14720 0.43340 0.18490
C14 C 0.257(2) 0.3422(11) 0.1085(18)
H26 H 0.27050 0.32340 0.06360
H27 H 0.20100 0.35270 0.10440
C15 C 0.269(3) 0.3108(15) 0.181(2)
H28 H 0.32470 0.31050 0.19430
H29 H 0.25080 0.27790 0.17080
H30 H 0.23750 0.32440 0.22160
O1? O 0.013(9) 0.449(4) 0.098(6)
H31 H 0.05890 0.44050 0.10870
C16 C -0.019(3) 0.484(2) 0.159(3)
H32 H -0.00080 0.51660 0.14490
H33? H -0.07750 0.48430 0.15460
C17? C -0.003(11) 0.479(5) 0.23(1)
H34? H -0.04100 0.45670 0.25190
H35? H -0.00740 0.51030 0.25440
H36? H 0.05060 0.46660 0.23540
O2 O -0.056(7) 0.519(3) 0.201(6)
H37 H -0.08030 0.54410 0.20970
C18? C -0.103(7) 0.488(5) 0.152(6)
H38? H -0.15900 0.49870 0.15150
H39? H -0.10200 0.45420 0.17020
C19 C -0.068(14) 0.490(8) 0.071(8)
H40 H -0.09790 0.46940 0.03810
H41 H -0.01220 0.47990 0.07250
H42 H -0.07050 0.52350 0.05320
O3 O 0.079(7) 0.421(3) 0.080(6)
Se1A Se 0.76493(14) 0.58924(9) 0.06373(14)
Mo1A Mo 0.70661(11) 0.65249(7) -0.02552(10)
Mo2A Mo 0.54835(11) 0.62063(7) -0.01827(10)
Mo3A Mo 0.63865(11) 0.62921(7) 0.11364(10)
Se2A Se 0.77786(16) 0.67156(11) 0.10167(17)
Se4A Se 0.57538(14) 0.54832(9) 0.06992(14)
Se3A Se 0.65432(14) 0.57704(9) -0.09614(13)
Se6A Se 0.60959(17) 0.65402(11) -0.14373(14)
Se5A Se 0.48290(15) 0.60648(10) 0.11639(15)
Se8A Se 0.5944(2) 0.69974(12) 0.03449(19)
S1A S 0.7612(4) 0.7338(2) -0.0680(4)
C6A C 0.8392(13) 0.7034(8) -0.1128(12)
S2A S 0.8344(4) 0.6410(2) -0.1031(4)
N2A N 0.8962(11) 0.7263(7) -0.1521(10)
C7A C 0.9005(14) 0.7803(8) -0.1558(13)
H11A H 0.88150 0.79360 -0.10780
H12A H 0.95670 0.78990 -0.16150
C8A C 0.854(2) 0.8023(12) -0.2168(19)
H13A H 0.87370 0.79040 -0.26480
H14A H 0.86000 0.83730 -0.21490
H15A H 0.79820 0.79380 -0.21120
C9A C 0.9585(16) 0.6982(11) -0.1966(16)
H16A H 0.97670 0.71710 -0.24000
H17A H 0.93630 0.66740 -0.21450
C10A C 1.029(2) 0.6890(13) -0.141(2)
H18A H 1.07970 0.69170 -0.16720
H19A H 1.02450 0.65670 -0.11930
H20A H 1.02750 0.71280 -0.10040
S5A S 0.4457(4) 0.5671(3) -0.0837(4)
C11A C 0.3809(14) 0.6179(9) -0.0894(13)
S6A S 0.4248(4) 0.6694(2) -0.0504(4)
N3A N 0.3092(14) 0.6160(8) -0.1152(13)
C12A C 0.267(3) 0.5693(17) -0.150(3)
H21A H 0.30990 0.55760 -0.18230
H22A H 0.26890 0.54790 -0.10580
C13A C 0.194(9) 0.546(5) -0.191(8)
H23A H 0.18320 0.51430 -0.17040
H24A H 0.20610 0.54310 -0.24450
H25A H 0.14720 0.56660 -0.18490
C14A C 0.257(2) 0.6578(11) -0.1085(18)
H26A H 0.27050 0.67660 -0.06360
H27A H 0.20100 0.64730 -0.10440
C15A C 0.269(3) 0.6892(15) -0.181(2)
H28A H 0.32470 0.68950 -0.19430
H29A H 0.25080 0.72210 -0.17080
H30A H 0.23750 0.67560 -0.22160
S3A S 0.6105(4) 0.6841(3) 0.2251(3)
C1A C 0.6389(17) 0.6353(10) 0.2852(15)
N1A N 0.6287(13) 0.6381(8) 0.3609(11)
C2A C 0.5945(19) 0.6820(13) 0.3986(19)
H1A H 0.62250 0.68750 0.44630
H2A H 0.60330 0.71040 0.36650
C3A C 0.510(3) 0.6770(17) 0.413(3)
H3A H 0.48090 0.68010 0.36620
H4A H 0.49310 0.70220 0.44770
H5A H 0.49980 0.64550 0.43510
C4A C 0.6576(19) 0.5966(11) 0.4057(18)
H6A H 0.64170 0.56640 0.38080
H7A H 0.63230 0.59730 0.45540
C5A C 0.755(3) 0.5971(19) 0.416(3)
H8A H 0.78060 0.60510 0.36850
H9A H 0.77340 0.56530 0.43240
H10A H 0.77010 0.62110 0.45350
S4A S 0.6712(5) 0.5854(3) 0.2374(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
Mo1 Mo2 2.762 1_555 1_555
Mo2 Mo3 2.769 1_555 1_555
Mo3 Mo1 2.767 1_555 1_555
Se1 Mo1 2.525 1_555 1_555
Se2 Mo1 2.581 1_555 1_555
Se3 Mo1 2.557 1_555 1_555
Se4 Mo2 2.550 1_555 1_555
Se5 Mo2 2.632 1_555 1_555
Se6 Mo1 2.627 1_555 1_555
Se7 Se1 2.816 1_555 1_555
Se8 Mo1 2.495 1_555 1_555
S1 Mo1 2.511 1_555 1_555
S2 Mo1 2.535 1_555 1_555
C1 N1 1.344 1_555 1_555
N1 C2 1.482 1_555 1_555
C2 H1 0.970 1_555 1_555
H2 C2 0.970 1_555 1_555
C3 C2 1.427 1_555 1_555
H3 C3 0.957 1_555 1_555
H4 C3 0.961 1_555 1_555
H5 C3 0.959 1_555 1_555
C4 N1 1.461 1_555 1_555
H6 C4 0.970 1_555 1_555
H7 C4 0.969 1_555 1_555
C5 C4 1.621 1_555 1_555
H8 C5 0.962 1_555 1_555
H9 C5 0.964 1_555 1_555
H10 C5 0.963 1_555 1_555
S3 Mo3 2.511 1_555 1_555
S4 Mo3 2.541 1_555 1_555
C6 S1 1.725 1_555 1_555
N2 C6 1.326 1_555 1_555
C7 N2 1.478 1_555 1_555
H11 C7 0.971 1_555 1_555
H12 C7 0.971 1_555 1_555
C8 C7 1.450 1_555 1_555
H13 C8 0.961 1_555 1_555
H14 C8 0.962 1_555 1_555
H15 C8 0.957 1_555 1_555
C9 N2 1.504 1_555 1_555
H16 C9 0.969 1_555 1_555
H17 C9 0.970 1_555 1_555
C10 C9 1.542 1_555 1_555
H18 C10 0.960 1_555 1_555
H19 C10 0.964 1_555 1_555
H20 C10 0.966 1_555 1_555
S5 Mo2 2.519 1_555 1_555
S6 Mo2 2.504 1_555 1_555
C11 S5 1.756 1_555 1_555
N3 C11 1.271 1_555 1_555
C12 N3 1.577 1_555 1_555
H21 C12 0.964 1_555 1_555
H22 C12 0.973 1_555 1_555
C13 C12 1.544 1_555 1_555
H23 C13 0.955 1_555 1_555
H24 C13 0.965 1_555 1_555
H25 C13 0.963 1_555 1_555
C14 N3 1.436 1_555 1_555
H26 C14 0.968 1_555 1_555
H27 C14 0.972 1_555 1_555
C15 C14 1.549 1_555 1_555
H28 C15 0.951 1_555 1_555
H29 C15 0.964 1_555 1_555
H30 C15 0.959 1_555 1_555
H31 O3 0.806 1_555 1_555
C16 H32 0.972 1_555 1_555
O2 C16 1.354 1_555 1_555
H37 O2 0.809 1_555 1_555
C19 C16 1.755 1_555 1_555
H40 C19 0.947 1_555 1_555
H41 C19 0.964 1_555 1_555
H42 C19 0.968 1_555 1_555
Se1A Se7 2.816 1_555 1_555
Mo1A Se1A 2.525 1_555 1_555
Mo2A Mo1A 2.762 1_555 1_555
Mo3A Se1A 2.515 1_555 1_555
Se2A Se1A 2.355 1_555 1_555
Se4A Se7 2.906 1_555 1_555
Se3A Se7 2.869 1_555 1_555
Se6A Mo1A 2.627 1_555 1_555
Se5A Mo2A 2.632 1_555 1_555
Se8A Mo1A 2.495 1_555 1_555
S1A Mo1A 2.511 1_555 1_555
C6A S1A 1.725 1_555 1_555
S2A Mo1A 2.535 1_555 1_555
N2A C6A 1.326 1_555 1_555
C7A N2A 1.478 1_555 1_555
H11A C7A 0.971 1_555 1_555
H12A C7A 0.971 1_555 1_555
C8A C7A 1.450 1_555 1_555
H13A C8A 0.961 1_555 1_555
H14A C8A 0.962 1_555 1_555
H15A C8A 0.957 1_555 1_555
C9A N2A 1.504 1_555 1_555
H16A C9A 0.969 1_555 1_555
H17A C9A 0.970 1_555 1_555
C10A C9A 1.542 1_555 1_555
H18A C10A 0.960 1_555 1_555
H19A C10A 0.964 1_555 1_555
H20A C10A 0.966 1_555 1_555
S5A Mo2A 2.519 1_555 1_555
C11A S5A 1.756 1_555 1_555
S6A Mo2A 2.504 1_555 1_555
N3A C11A 1.271 1_555 1_555
C12A N3A 1.577 1_555 1_555
H21A C12A 0.964 1_555 1_555
H22A C12A 0.973 1_555 1_555
C13A C12A 1.544 1_555 1_555
H23A C13A 0.955 1_555 1_555
H24A C13A 0.965 1_555 1_555
H25A C13A 0.963 1_555 1_555
C14A N3A 1.436 1_555 1_555
H26A C14A 0.968 1_555 1_555
H27A C14A 0.972 1_555 1_555
C15A C14A 1.549 1_555 1_555
H28A C15A 0.951 1_555 1_555
H29A C15A 0.964 1_555 1_555
H30A C15A 0.959 1_555 1_555
S3A Mo3A 2.511 1_555 1_555
C1A S3A 1.765 1_555 1_555
N1A C1A 1.344 1_555 1_555
C2A N1A 1.482 1_555 1_555
H1A C2A 0.970 1_555 1_555
H2A C2A 0.970 1_555 1_555
C3A C2A 1.427 1_555 1_555
H3A C3A 0.957 1_555 1_555
H4A C3A 0.961 1_555 1_555
H5A C3A 0.959 1_555 1_555
C4A N1A 1.461 1_555 1_555
H6A C4A 0.970 1_555 1_555
H7A C4A 0.969 1_555 1_555
C5A C4A 1.621 1_555 1_555
H8A C5A 0.962 1_555 1_555
H9A C5A 0.964 1_555 1_555
H10A C5A 0.963 1_555 1_555
S4A Mo3A 2.541 1_555 1_555
Mo2 Se6 2.593 1_555 1_555
Mo2 Se3 2.523 1_555 1_555
Mo2 Se8 2.472 1_555 1_555
Mo3 Se2 2.586 1_555 1_555
Mo3 Se5 2.651 1_555 1_555
Mo3 Se1 2.515 1_555 1_555
Mo3 Se4 2.563 1_555 1_555
Mo3 Se8 2.487 1_555 1_555
Se1 Se2 2.355 1_555 1_555
Se3 Se7 2.869 1_555 1_555
Se3 Se6 2.381 1_555 1_555
Se4 Se7 2.906 1_555 1_555
Se4 Se5 2.352 1_555 1_555
S2 C6 1.714 1_555 1_555
C1 S3 1.765 1_555 1_555
C1 S4 1.688 1_555 1_555
S6 C11 1.725 1_555 1_555
Mo1A Se2A 2.581 1_555 1_555
Mo1A Mo3A 2.767 1_555 1_555
Mo1A Se3A 2.557 1_555 1_555
Mo2A Mo3A 2.769 1_555 1_555
Mo2A Se3A 2.523 1_555 1_555
Mo2A Se4A 2.550 1_555 1_555
Mo2A Se6A 2.593 1_555 1_555
Mo2A Se8A 2.472 1_555 1_555
Mo3A Se4A 2.563 1_555 1_555
Mo3A Se8A 2.487 1_555 1_555
Mo3A Se2A 2.586 1_555 1_555
Mo3A Se5A 2.651 1_555 1_555
Se4A Se5A 2.352 1_555 1_555
Se3A Se6A 2.381 1_555 1_555
C6A S2A 1.714 1_555 1_555
C11A S6A 1.725 1_555 1_555
C1A S4A 1.688 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.816 Se1A Se7 1_555 1_555
1 1 DIST2 . 2.906 Se7 Se4 1_555 1_555
1 1 DIST3 . 2.869 Se3 Se7 1_555 1_555
1 1 DIST4 . 2.816 Se1 Se7 1_555 1_555
1 2 DIST1 . 2.906 Se4A Se7 1_555 1_555
1 2 DIST2 . 2.906 Se7 Se4 1_555 1_555
1 2 DIST3 . 2.869 Se3 Se7 1_555 1_555
1 2 DIST4 . 2.816 Se1 Se7 1_555 1_555
1 3 DIST1 . 2.869 Se3A Se7 1_555 1_555
1 3 DIST2 . 2.906 Se7 Se4 1_555 1_555
1 3 DIST3 . 2.869 Se3 Se7 1_555 1_555
1 3 DIST4 . 2.816 Se1 Se7 1_555 1_555
1 4 DIST1 . 2.906 Se4A Se7 1_555 1_555
1 4 DIST2 . 2.816 Se7 Se1A 1_555 1_555
1 4 DIST3 . 2.869 Se3 Se7 1_555 1_555
1 4 DIST4 . 2.816 Se1 Se7 1_555 1_555
1 5 DIST1 . 2.869 Se3A Se7 1_555 1_555
1 5 DIST2 . 2.816 Se7 Se1A 1_555 1_555
1 5 DIST3 . 2.869 Se3 Se7 1_555 1_555
1 5 DIST4 . 2.816 Se1 Se7 1_555 1_555
1 6 DIST1 . 2.869 Se3A Se7 1_555 1_555
1 6 DIST2 . 2.906 Se7 Se4A 1_555 1_555
1 6 DIST3 . 2.869 Se3 Se7 1_555 1_555
1 6 DIST4 . 2.816 Se1 Se7 1_555 1_555
1 7 DIST1 . 2.906 Se4A Se7 1_555 1_555
1 7 DIST2 . 2.816 Se7 Se1A 1_555 1_555
1 7 DIST3 . 2.906 Se4 Se7 1_555 1_555
1 7 DIST4 . 2.816 Se1 Se7 1_555 1_555
1 8 DIST1 . 2.869 Se3A Se7 1_555 1_555
1 8 DIST2 . 2.906 Se7 Se4A 1_555 1_555
1 8 DIST3 . 2.906 Se4 Se7 1_555 1_555
1 8 DIST4 . 2.816 Se1 Se7 1_555 1_555
1 9 DIST1 . 2.869 Se3A Se7 1_555 1_555
1 9 DIST2 . 2.906 Se7 Se4A 1_555 1_555
1 9 DIST3 . 2.906 Se4 Se7 1_555 1_555
1 9 DIST4 . 2.869 Se3 Se7 1_555 1_555
#END

data_CSD_CIF_QAZBOI
_audit_creation_date 2001-04-25
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD QAZBOI
_database_code_depnum_ccdc_archive 'CCDC 144858'
_chemical_formula_sum 'C30 H60 N6 S12 Se15 W6'
_chemical_formula_moiety
;
C30 H60 N6 S12 Se15 W6
;
_journal_coden_Cambridge 580
_journal_volume 19
_journal_year 2000
_journal_page_first 2127
_journal_name_full 'Polyhedron '
loop_
_publ_author_name
"M.J.Almond"
"M.G.B.Drew"
"H.Redman"
"D.A.Rice"
_chemical_name_systematic
;
(μ₆-Trideca-selenido)-bis(μ₃-selenido)-hexakis(N,N-diethyldithiocarbamat
o-S,S')-hexa-tungsten
;
_cell_volume  17053.415
_exptl_crystal_colour 'dark red'
_exptl_crystal_density_diffrn 2.475
_exptl_crystal_preparation 'diethyl ether'
_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 0.1374
_refine_ls_wR_factor_gt 0.1374
_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 54.91(5)
_cell_length_b 12.990(15)
_cell_length_c 23.91(3)
_cell_angle_alpha 90
_cell_angle_beta 90.66(1)
_cell_angle_gamma 90
_cell_formula_units_Z 8
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
S 1.02
Se 1.32
W 1.37
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.12303(8) 0.5366(4) 0.12386(17)
W1 W 0.07709(3) 0.58660(13) 0.26959(6)
W2 W 0.04848(3) 0.54945(13) 0.17656(6)
W3 W 0.06705(3) 0.74378(13) 0.19666(7)
Se2 Se 0.03593(9) 0.7089(4) 0.11544(18)
Se3 Se 0.07570(8) 0.6443(4) 0.10676(17)
Se4 Se 0.08766(8) 0.4476(3) 0.19762(17)
Se5 Se 0.05324(9) 0.4146(3) 0.25628(18)
Se6 Se 0.09150(9) 0.7769(4) 0.28932(18)
Se7 Se 0.11070(8) 0.6826(3) 0.21783(16)
Se8 Se 0.03563(10) 0.6625(4) 0.2557(2)
S1 S 0.06542(18) 0.5896(8) 0.3714(4)
S2 S 0.11139(16) 0.5028(7) 0.3287(3)
C1 C 0.0941(8) 0.543(3) 0.3889(18)
N1 N 0.1012(8) 0.522(3) 0.4366(17)
C2 C 0.1254(13) 0.473(5) 0.456(3)
H1 H 0.13770 0.48400 0.42730
H2 H 0.13100 0.50480 0.49000
C3 C 0.1223(13) 0.361(5) 0.465(3)
H3 H 0.11870 0.34810 0.50320
H4 H 0.13710 0.32550 0.45530
H5 H 0.10920 0.33560 0.44150
C4 C 0.0855(13) 0.543(5) 0.486(3)
H6 H 0.08920 0.49600 0.51700
H7 H 0.06830 0.53780 0.47690
C5 C 0.0930(13) 0.658(5) 0.502(3)
H8 H 0.10960 0.65910 0.51460
H9 H 0.08260 0.68360 0.53030
H10 H 0.09140 0.70030 0.46880
S3 S 0.00369(14) 0.4918(6) 0.1678(3)
S4 S 0.04394(18) 0.4183(8) 0.0977(4)
C6 C 0.0120(8) 0.417(3) 0.1068(18)
N2 N -0.0032(8) 0.353(3) 0.0831(16)
C7 C -0.038(2) 0.260(9) 0.105(5)
H11 H -0.04540 0.22250 0.07420
H12 H -0.05010 0.26900 0.13360
H13 H -0.02450 0.22360 0.11920
C8 C -0.0312(11) 0.353(5) 0.086(2)
H14 H -0.03660 0.40610 0.11190
H15 H -0.03830 0.36660 0.04980
C9 C 0.0094(13) 0.306(5) 0.030(3)
H16 H 0.02610 0.28970 0.04020
H17 H 0.00130 0.24080 0.02180
C10 C 0.0099(11) 0.362(5) -0.021(2)
H18 H 0.00960 0.43470 -0.01220
H19 H -0.00400 0.34490 -0.04330
H20 H 0.02450 0.34630 -0.04030
S5 S 0.0422(2) 0.9011(9) 0.2207(5)
S6 S 0.0854(2) 0.9002(10) 0.1472(5)
C11 C 0.0648(12) 0.973(5) 0.177(2)
N3 N 0.0584(17) 1.082(6) 0.174(4)
C12 C 0.068(5) 1.176(13) 0.15(1)
H21 H 0.06690 1.17520 0.10910
H22 H 0.06010 1.23690 0.16390
C13 C 0.0934(16) 1.172(6) 0.168(3)
H23 H 0.09970 1.24030 0.17160
H24 H 0.10280 1.13440 0.14100
H25 H 0.09440 1.13740 0.20340
C14 C 0.0429(15) 1.130(6) 0.216(3)
H26 H 0.05050 1.19180 0.23060
H27 H 0.04040 1.08260 0.24690
C15 C 0.017(2) 1.157(8) 0.186(4)
H28 H 0.01820 1.14150 0.14730
H29 H 0.01400 1.22920 0.19110
H30 H 0.00470 1.11740 0.20310
W4 W 0.18571(3) 0.35337(13) 0.17762(7)
W5 W 0.19024(3) 0.55262(14) 0.21646(7)
W6 W 0.20044(3) 0.50768(13) 0.10646(7)
Se9 Se 0.16784(8) 0.6392(3) 0.13435(16)
Se10 Se 0.20984(10) 0.6882(4) 0.1504(2)
Se11 Se 0.18041(9) 0.3984(4) 0.28362(18)
Se12 Se 0.15001(7) 0.4525(3) 0.21912(15)
Se13 Se 0.16254(8) 0.3983(3) 0.08724(17)
Se14 Se 0.20037(9) 0.3127(4) 0.07630(19)
Se15 Se 0.22531(12) 0.4451(5) 0.1869(2)
S7 S 0.1584(2) 0.1974(9) 0.1815(4)
S8 S 0.21090(17) 0.2021(8) 0.2107(4)
C16 C 0.1846(8) 0.134(3) 0.2043(17)
N4 N 0.1830(9) 0.020(4) 0.2084(18)
C17 C 0.1618(14) -0.036(6) 0.197(3)
H31 H 0.16090 -0.08590 0.22760
H32 H 0.14860 0.01180 0.20350
C18 C 0.1557(15) -0.085(6) 0.155(3)
H33 H 0.16140 -0.05000 0.12200
H34 H 0.13820 -0.09060 0.15280
H35 H 0.16260 -0.15300 0.15600
C19 C 0.2044(10) -0.034(4) 0.238(2)
H36 H 0.20420 -0.10580 0.22560
H37 H 0.21930 -0.00410 0.22380
C20 C 0.2058(17) -0.034(7) 0.294(3)
H38 H 0.21440 -0.09420 0.30670
H39 H 0.18970 -0.03390 0.30910
H40 H 0.21430 0.02650 0.30640
S9 S 0.21966(18) 0.6124(8) 0.2915(4)
S10 S 0.16914(17) 0.6840(7) 0.2811(4)
C21 C 0.1944(8) 0.677(4) 0.3212(18)
N5 N 0.1979(13) 0.738(5) 0.372(3)
C22 C 0.1748(10) 0.771(4) 0.397(2)
H41 H 0.17870 0.81960 0.42690
H42 H 0.16540 0.80780 0.36920
C23 C 0.163(2) 0.712(8) 0.415(4)
H43 H 0.15630 0.67150 0.38480
H44 H 0.15060 0.74290 0.43590
H45 H 0.17290 0.66780 0.43860
C24 C 0.2176(13) 0.701(6) 0.421(3)
H46 H 0.21180 0.71240 0.45900
H47 H 0.22370 0.63190 0.41680
C25 C 0.2338(16) 0.779(6) 0.402(4)
H48 H 0.23780 0.76620 0.36400
H49 H 0.24830 0.77870 0.42480
H50 H 0.22600 0.84530 0.40510
S11 S 0.19496(18) 0.5741(8) 0.0050(4)
S12 S 0.24151(19) 0.5223(8) 0.0599(4)
C26 C 0.2289(11) 0.569(4) 0.003(2)
N6 N 0.2407(8) 0.590(3) -0.0478(17)
C27 C 0.2276(12) 0.624(5) -0.093(2)
H51 H 0.21210 0.58900 -0.09410
H52 H 0.23630 0.60520 -0.12690
C28 C 0.2231(10) 0.738(4) -0.094(2)
H53 H 0.21620 0.75920 -0.05930
H54 H 0.21210 0.75470 -0.12420
H55 H 0.23830 0.77370 -0.09950
C29 C 0.2649(11) 0.588(4) -0.050(2)
H56 H 0.27180 0.59800 -0.01230
H57 H 0.27090 0.64180 -0.07370
C30 C 0.2720(14) 0.486(6) -0.071(3)
H58 H 0.27840 0.49400 -0.10810
H59 H 0.25790 0.44230 -0.07260
H60 H 0.28410 0.45660 -0.04700
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
Se1 Se3 2.976 1_555 1_555
W1 W2 2.751 1_555 1_555
W2 W3 2.763 1_555 1_555
W3 W1 2.737 1_555 1_555
Se2 W2 2.622 1_555 1_555
Se3 W2 2.568 1_555 1_555
Se4 Se1 2.881 1_555 1_555
Se5 W1 2.607 1_555 1_555
Se6 W1 2.636 1_555 1_555
Se7 Se1 3.023 1_555 1_555
Se8 W1 2.500 1_555 1_555
S1 W1 2.525 1_555 1_555
S2 W1 2.582 1_555 1_555
C1 S1 1.734 1_555 1_555
N1 C1 1.232 1_555 1_555
C2 N1 1.540 1_555 1_555
H1 C2 0.979 1_555 1_555
H2 C2 0.959 1_555 1_555
C3 C2 1.481 1_555 1_555
H3 C3 0.952 1_555 1_555
H4 C3 0.965 1_555 1_555
H5 C3 0.966 1_555 1_555
C4 N1 1.495 1_555 1_555
H6 C4 0.980 1_555 1_555
H7 C4 0.969 1_555 1_555
C5 C4 1.595 1_555 1_555
H8 C5 0.957 1_555 1_555
H9 C5 0.951 1_555 1_555
H10 C5 0.969 1_555 1_555
S3 W2 2.577 1_555 1_555
S4 W2 2.551 1_555 1_555
C6 S3 1.815 1_555 1_555
N2 C6 1.303 1_555 1_555
C7 H11 0.968 1_555 1_555
H12 C7 0.966 1_555 1_555
H13 C7 0.939 1_555 1_555
C8 N2 1.540 1_555 1_555
H14 C8 0.975 1_555 1_555
H15 C8 0.962 1_555 1_555
C9 N2 1.576 1_555 1_555
H16 C9 0.970 1_555 1_555
H17 C9 0.975 1_555 1_555
C10 C9 1.420 1_555 1_555
H18 C10 0.968 1_555 1_555
H19 C10 0.952 1_555 1_555
H20 C10 0.952 1_555 1_555
S5 W3 2.527 1_555 1_555
S6 W3 2.563 1_555 1_555
C11 S5 1.880 1_555 1_555
N3 C11 1.460 1_555 1_555
C12 N3 1.451 1_555 1_555
H21 C12 0.979 1_555 1_555
H22 C12 0.963 1_555 1_555
C13 C12 1.456 1_555 1_555
H23 C13 0.956 1_555 1_555
H24 C13 0.964 1_555 1_555
H25 C13 0.959 1_555 1_555
C14 N3 1.463 1_555 1_555
H26 C14 0.968 1_555 1_555
H27 C14 0.973 1_555 1_555
C15 C14 1.624 1_555 1_555
H28 C15 0.950 1_555 1_555
H29 C15 0.960 1_555 1_555
H30 C15 0.946 1_555 1_555
W4 W5 2.760 1_555 1_555
W5 W6 2.758 1_555 1_555
W6 W4 2.757 1_555 1_555
Se9 Se1 2.807 1_555 1_555
Se10 W5 2.607 1_555 1_555
Se11 W4 2.621 1_555 1_555
Se12 Se1 2.915 1_555 1_555
Se13 Se1 2.957 1_555 1_555
Se14 W4 2.615 1_555 1_555
Se15 W4 2.487 1_555 1_555
S7 W4 2.523 1_555 1_555
S8 W4 2.525 1_555 1_555
C16 S7 1.740 1_555 1_555
N4 C16 1.487 1_555 1_555
C17 N4 1.397 1_555 1_555
H31 C17 0.979 1_555 1_555
H32 C17 0.968 1_555 1_555
C18 C17 1.232 1_555 1_555
H33 C18 0.966 1_555 1_555
H34 C18 0.965 1_555 1_555
H35 C18 0.961 1_555 1_555
C19 N4 1.534 1_555 1_555
H36 C19 0.979 1_555 1_555
H37 C19 0.971 1_555 1_555
C20 C19 1.340 1_555 1_555
H38 C20 0.961 1_555 1_555
H39 C20 0.959 1_555 1_555
H40 C20 0.959 1_555 1_555
S9 W5 2.523 1_555 1_555
S10 W5 2.586 1_555 1_555
C21 S9 1.776 1_555 1_555
N5 C21 1.461 1_555 1_555
C22 N5 1.472 1_555 1_555
H41 C22 0.976 1_555 1_555
H42 C22 0.964 1_555 1_555
C23 C22 1.095 1_555 1_555
H43 C23 0.963 1_555 1_555
H44 C23 0.939 1_555 1_555
H45 C23 0.968 1_555 1_555
C24 N5 1.657 1_555 1_555
H46 C24 0.978 1_555 1_555
H47 C24 0.964 1_555 1_555
C25 C24 1.426 1_555 1_555
H48 C25 0.952 1_555 1_555
H49 C25 0.960 1_555 1_555
H50 C25 0.965 1_555 1_555
S11 W6 2.589 1_555 1_555
S12 W6 2.534 1_555 1_555
C26 S11 1.866 1_555 1_555
N6 C26 1.410 1_555 1_555
C27 N6 1.365 1_555 1_555
H51 C27 0.965 1_555 1_555
H52 C27 0.977 1_555 1_555
C28 C27 1.501 1_555 1_555
H53 C28 0.957 1_555 1_555
H54 C28 0.961 1_555 1_555
H55 C28 0.965 1_555 1_555
C29 N6 1.331 1_555 1_555
H56 C29 0.982 1_555 1_555
H57 C29 0.960 1_555 1_555
C30 C29 1.471 1_555 1_555
H58 C30 0.964 1_555 1_555
H59 C30 0.960 1_555 1_555
H60 C30 0.953 1_555 1_555
W1 Se4 2.565 1_555 1_555
W1 Se7 2.558 1_555 1_555
W2 Se8 2.503 1_555 1_555
W2 Se5 2.600 1_555 1_555
W2 Se4 2.570 1_555 1_555
W3 Se3 2.557 1_555 1_555
W3 Se6 2.613 1_555 1_555
W3 Se2 2.612 1_555 1_555
W3 Se8 2.478 1_555 1_555
W3 Se7 2.570 1_555 1_555
Se2 Se3 2.351 1_555 1_555
Se4 Se5 2.405 1_555 1_555
Se6 Se7 2.361 1_555 1_555
S2 C1 1.810 1_555 1_555
S4 C6 1.770 1_555 1_555
C7 C8 1.345 1_555 1_555
S6 C11 1.643 1_555 1_555
W4 Se12 2.555 1_555 1_555
W4 Se13 2.562 1_555 1_555
W5 Se9 2.564 1_555 1_555
W5 Se15 2.488 1_555 1_555
W5 Se11 2.627 1_555 1_555
W5 Se12 2.565 1_555 1_555
W6 Se13 2.557 1_555 1_555
W6 Se10 2.618 1_555 1_555
W6 Se9 2.568 1_555 1_555
W6 Se14 2.633 1_555 1_555
W6 Se15 2.483 1_555 1_555
Se9 Se10 2.419 1_555 1_555
Se11 Se12 2.366 1_555 1_555
Se13 Se14 2.373 1_555 1_555
S8 C16 1.699 1_555 1_555
S10 C21 1.680 1_555 1_555
S12 C26 1.636 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.807 Se9 Se1 1_555 1_555
1 1 DIST2 . 2.976 Se1 Se3 1_555 1_555
1 1 DIST3 . 2.881 Se4 Se1 1_555 1_555
1 1 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 2 DIST1 . 2.915 Se12 Se1 1_555 1_555
1 2 DIST2 . 2.976 Se1 Se3 1_555 1_555
1 2 DIST3 . 2.881 Se4 Se1 1_555 1_555
1 2 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 3 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 3 DIST2 . 2.976 Se1 Se3 1_555 1_555
1 3 DIST3 . 2.881 Se4 Se1 1_555 1_555
1 3 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 4 DIST1 . 2.915 Se12 Se1 1_555 1_555
1 4 DIST2 . 2.807 Se1 Se9 1_555 1_555
1 4 DIST3 . 2.881 Se4 Se1 1_555 1_555
1 4 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 5 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 5 DIST2 . 2.807 Se1 Se9 1_555 1_555
1 5 DIST3 . 2.881 Se4 Se1 1_555 1_555
1 5 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 6 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 6 DIST2 . 2.915 Se1 Se12 1_555 1_555
1 6 DIST3 . 2.881 Se4 Se1 1_555 1_555
1 6 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 7 DIST1 . 2.915 Se12 Se1 1_555 1_555
1 7 DIST2 . 2.807 Se1 Se9 1_555 1_555
1 7 DIST3 . 2.976 Se3 Se1 1_555 1_555
1 7 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 8 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 8 DIST2 . 2.807 Se1 Se9 1_555 1_555
1 8 DIST3 . 2.976 Se3 Se1 1_555 1_555
1 8 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 9 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 9 DIST2 . 2.915 Se1 Se12 1_555 1_555
1 9 DIST3 . 2.976 Se3 Se1 1_555 1_555
1 9 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 10 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 10 DIST2 . 2.915 Se1 Se12 1_555 1_555
1 10 DIST3 . 2.807 Se9 Se1 1_555 1_555
1 10 DIST4 . 3.023 Se7 Se1 1_555 1_555
1 11 DIST1 . 2.915 Se12 Se1 1_555 1_555
1 11 DIST2 . 2.807 Se1 Se9 1_555 1_555
1 11 DIST3 . 2.976 Se3 Se1 1_555 1_555
1 11 DIST4 . 2.881 Se4 Se1 1_555 1_555
1 12 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 12 DIST2 . 2.807 Se1 Se9 1_555 1_555
1 12 DIST3 . 2.976 Se3 Se1 1_555 1_555
1 12 DIST4 . 2.881 Se4 Se1 1_555 1_555
1 13 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 13 DIST2 . 2.915 Se1 Se12 1_555 1_555
1 13 DIST3 . 2.976 Se3 Se1 1_555 1_555
1 13 DIST4 . 2.881 Se4 Se1 1_555 1_555
1 14 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 14 DIST2 . 2.915 Se1 Se12 1_555 1_555
1 14 DIST3 . 2.807 Se9 Se1 1_555 1_555
1 14 DIST4 . 2.881 Se4 Se1 1_555 1_555
1 15 DIST1 . 2.957 Se13 Se1 1_555 1_555
1 15 DIST2 . 2.915 Se1 Se12 1_555 1_555
1 15 DIST3 . 2.807 Se9 Se1 1_555 1_555
1 15 DIST4 . 2.976 Se3 Se1 1_555 1_555
#END

data_CSD_CIF_RAKLOF
_audit_creation_date 2005-08-18
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD RAKLOF
_database_code_depnum_ccdc_archive 'CCDC 257445 (not 174632 as published)'
_chemical_formula_sum 'C24 H56 N2 P4 Se5'
_chemical_formula_moiety
;
C24 H56 N2 P4 Se5
;
_journal_coden_Cambridge 222
_journal_year 2005
_journal_page_first 1017
_journal_name_full 'Dalton Trans. '
loop_
_publ_author_name
"R.Cea-Olivares"
"M.Moya-Cabrera"
"V.Garcia-Montalvo"
"R.Castro-Blanco"
"R.A.Toscano"
"S.Hernandez-Ortega"
_chemical_name_systematic
;
2,2,4,4,8,8,10,10-Octaisopropyl-3,9-diaza-2,4,8,10-tetraphospha-1,5,6,7,11-pen
taselenaspiro(5.5)undeca-2,8-diene
;
_chemical_name_common
;
bis(N-(Di-isopropylphosphanylselenoyl)-P,P-di-isophenylphosphanyl selenoic 
amidato-Se,Se')-selenium(ii)
;
_cell_volume   1801.704
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.643
_exptl_special_details
;
isostructural with the tin analogue

;
_exptl_crystal_description 'prism'
_exptl_crystal_preparation 'dichloromethane/hexane'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0373
_refine_ls_wR_factor_gt 0.0373
_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 10.375(1)
_cell_length_b 14.725(1)
_cell_length_c 11.997(1)
_cell_angle_alpha 90
_cell_angle_beta 100.57(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
N 0.68
P 1.05
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.50000 0.00000 0.50000
Se2 Se 0.49715(3) 0.155012(18) 0.61319(2)
Se3 Se 0.75095(3) 0.02732(2) 0.49757(2)
P1 P 0.62590(7) 0.11464(5) 0.77083(5)
P2 P 0.81018(6) -0.00738(4) 0.67636(5)
N1 N 0.74522(19) 0.04926(13) 0.76374(16)
C1 C 0.5250(2) 0.06097(17) 0.8624(2)
H1 H 0.58400 0.04290 0.93230
C2 C 0.4245(3) 0.12574(19) 0.8958(2)
H2 H 0.37240 0.15130 0.82880
H3 H 0.46890 0.17350 0.94210
H4 H 0.36890 0.09330 0.93770
C3 C 0.4600(3) -0.02465(17) 0.8093(2)
H5 H 0.41390 -0.05380 0.86190
H6 H 0.52550 -0.06510 0.79090
H7 H 0.39920 -0.00930 0.74150
C4 C 0.6891(3) 0.21893(16) 0.8432(2)
H8 H 0.61430 0.25410 0.85900
C5 C 0.7773(3) 0.19713(19) 0.9558(2)
H9 H 0.85060 0.16170 0.94250
H10 H 0.72860 0.16330 1.00250
H11 H 0.80820 0.25260 0.99340
C6 C 0.7608(3) 0.27649(17) 0.7698(2)
H12 H 0.79480 0.32990 0.81090
H13 H 0.70130 0.29400 0.70220
H14 H 0.83190 0.24220 0.74970
C7 C 0.7724(2) -0.12787(16) 0.6906(2)
H15 H 0.67860 -0.13420 0.66000
C8 C 0.7909(3) -0.16090(18) 0.8132(2)
H16 H 0.73880 -0.21440 0.81690
H17 H 0.76370 -0.11420 0.85970
H18 H 0.88160 -0.17490 0.84010
C9 C 0.8422(3) -0.18872(17) 0.6170(2)
H19 H 0.93510 -0.18630 0.64430
H20 H 0.82310 -0.16790 0.53990
H21 H 0.81230 -0.25010 0.62070
C10 C 0.9874(2) 0.00822(18) 0.7087(2)
H22 H 1.02590 -0.03490 0.66190
C11 C 1.0464(3) -0.0115(2) 0.8312(3)
H23 H 1.13880 0.00060 0.84390
H24 H 1.03200 -0.07410 0.84760
H25 H 1.00560 0.02650 0.87970
C12 C 1.0264(3) 0.10244(19) 0.6775(2)
H26 H 0.99350 0.14640 0.72440
H27 H 0.99020 0.11420 0.59930
H28 H 1.12020 0.10660 0.68900
Se2B Se 0.50285(3) -0.155012(18) 0.38681(2)
Se3B Se 0.24905(3) -0.02732(2) 0.50243(2)
P1B P 0.37410(7) -0.11464(5) 0.22917(5)
P2B P 0.18982(6) 0.00738(4) 0.32364(5)
N1B N 0.25478(19) -0.04926(13) 0.23626(16)
C1B C 0.4750(2) -0.06097(17) 0.1376(2)
H1B H 0.41600 -0.04290 0.06770
C2B C 0.5755(3) -0.12574(19) 0.1042(2)
H2B H 0.62760 -0.15130 0.17120
H3B H 0.53110 -0.17350 0.05790
H4B H 0.63110 -0.09330 0.06230
C3B C 0.5400(3) 0.02465(17) 0.1907(2)
H5B H 0.58610 0.05380 0.13810
H6B H 0.47450 0.06510 0.20910
H7B H 0.60080 0.00930 0.25850
C4B C 0.3109(3) -0.21893(16) 0.1568(2)
H8B H 0.38570 -0.25410 0.14100
C5B C 0.2227(3) -0.19713(19) 0.0442(2)
H9B H 0.14940 -0.16170 0.05750
H10B H 0.27140 -0.16330 -0.00250
H11B H 0.19180 -0.25260 0.00660
C6B C 0.2392(3) -0.27649(17) 0.2302(2)
H12B H 0.20520 -0.32990 0.18910
H13B H 0.29870 -0.29400 0.29780
H14B H 0.16810 -0.24220 0.25030
C7B C 0.2276(2) 0.12787(16) 0.3094(2)
H15B H 0.32140 0.13420 0.34000
C8B C 0.2091(3) 0.16090(18) 0.1868(2)
H16B H 0.26120 0.21440 0.18310
H17B H 0.23630 0.11420 0.14030
H18B H 0.11840 0.17490 0.15990
C9B C 0.1578(3) 0.18872(17) 0.3830(2)
H19B H 0.06490 0.18630 0.35570
H20B H 0.17690 0.16790 0.46010
H21B H 0.18770 0.25010 0.37930
C10B C 0.0126(2) -0.00822(18) 0.2913(2)
H22B H -0.02590 0.03490 0.33810
C11B C -0.0464(3) 0.0115(2) 0.1688(3)
H23B H -0.13880 -0.00060 0.15610
H24B H -0.03200 0.07410 0.15240
H25B H -0.00560 -0.02650 0.12030
C12B C -0.0264(3) -0.10244(19) 0.3225(2)
H26B H 0.00650 -0.14640 0.27560
H27B H 0.00980 -0.11420 0.40070
H28B H -0.12020 -0.10660 0.31100
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
Se1 Se2 2.659 1_555 1_555
Se2 P1 2.188 1_555 1_555
Se3 Se1 2.640 1_555 1_555
P1 N1 1.583 1_555 1_555
P2 Se3 2.181 1_555 1_555
N1 P2 1.584 1_555 1_555
C1 P1 1.830 1_555 1_555
H1 C1 0.980 1_555 1_555
C2 C1 1.520 1_555 1_555
H2 C2 0.959 1_555 1_555
H3 C2 0.960 1_555 1_555
H4 C2 0.959 1_555 1_555
C3 C1 1.514 1_555 1_555
H5 C3 0.960 1_555 1_555
H6 C3 0.959 1_555 1_555
H7 C3 0.960 1_555 1_555
C4 P1 1.826 1_555 1_555
H8 C4 0.980 1_555 1_555
C5 C4 1.520 1_555 1_555
H9 C5 0.959 1_555 1_555
H10 C5 0.960 1_555 1_555
H11 C5 0.959 1_555 1_555
C6 C4 1.512 1_555 1_555
H12 C6 0.960 1_555 1_555
H13 C6 0.960 1_555 1_555
H14 C6 0.960 1_555 1_555
C7 P2 1.832 1_555 1_555
H15 C7 0.980 1_555 1_555
C8 C7 1.527 1_555 1_555
H16 C8 0.961 1_555 1_555
H17 C8 0.960 1_555 1_555
H18 C8 0.960 1_555 1_555
C9 C7 1.530 1_555 1_555
H19 C9 0.960 1_555 1_555
H20 C9 0.960 1_555 1_555
H21 C9 0.959 1_555 1_555
C10 P2 1.823 1_555 1_555
H22 C10 0.980 1_555 1_555
C11 C10 1.513 1_555 1_555
H23 C11 0.959 1_555 1_555
H24 C11 0.960 1_555 1_555
H25 C11 0.960 1_555 1_555
C12 C10 1.511 1_555 1_555
H26 C12 0.961 1_555 1_555
H27 C12 0.960 1_555 1_555
H28 C12 0.959 1_555 1_555
Se2B Se1 2.659 1_555 1_555
Se3B Se1 2.640 1_555 1_555
P1B Se2B 2.188 1_555 1_555
P2B Se3B 2.181 1_555 1_555
N1B P1B 1.583 1_555 1_555
C1B P1B 1.830 1_555 1_555
H1B C1B 0.980 1_555 1_555
C2B C1B 1.520 1_555 1_555
H2B C2B 0.959 1_555 1_555
H3B C2B 0.960 1_555 1_555
H4B C2B 0.959 1_555 1_555
C3B C1B 1.514 1_555 1_555
H5B C3B 0.960 1_555 1_555
H6B C3B 0.959 1_555 1_555
H7B C3B 0.960 1_555 1_555
C4B P1B 1.826 1_555 1_555
H8B C4B 0.980 1_555 1_555
C5B C4B 1.520 1_555 1_555
H9B C5B 0.959 1_555 1_555
H10B C5B 0.960 1_555 1_555
H11B C5B 0.959 1_555 1_555
C6B C4B 1.512 1_555 1_555
H12B C6B 0.960 1_555 1_555
H13B C6B 0.960 1_555 1_555
H14B C6B 0.960 1_555 1_555
C7B P2B 1.832 1_555 1_555
H15B C7B 0.980 1_555 1_555
C8B C7B 1.527 1_555 1_555
H16B C8B 0.961 1_555 1_555
H17B C8B 0.960 1_555 1_555
H18B C8B 0.960 1_555 1_555
C9B C7B 1.530 1_555 1_555
H19B C9B 0.960 1_555 1_555
H20B C9B 0.960 1_555 1_555
H21B C9B 0.959 1_555 1_555
C10B P2B 1.823 1_555 1_555
H22B C10B 0.980 1_555 1_555
C11B C10B 1.513 1_555 1_555
H23B C11B 0.959 1_555 1_555
H24B C11B 0.960 1_555 1_555
H25B C11B 0.960 1_555 1_555
C12B C10B 1.511 1_555 1_555
H26B C12B 0.961 1_555 1_555
H27B C12B 0.960 1_555 1_555
H28B C12B 0.959 1_555 1_555
P2B N1B 1.584 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.640 Se3B Se1 1_555 1_555
1 1 DIST2 . 2.659 Se1 Se2B 1_555 1_555
1 1 DIST3 . 2.640 Se3 Se1 1_555 1_555
1 1 DIST4 . 2.659 Se2 Se1 1_555 1_555
#END

data_CSD_CIF_SEPYSE
_audit_creation_date 1976-03-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SEPYSE
_chemical_formula_sum 'C10 H16 N2 Se5'
_chemical_formula_moiety
;
C10 H16 N2 Se5
;
_journal_coden_Cambridge 305
_journal_volume 29
_journal_year 1975
_journal_page_first 608
_journal_name_full 'Acta Chem.Scand.A '
loop_
_publ_author_name
"S.Esperas"
"S.Husebye"
"A.Rolandsen"
_chemical_name_systematic
;
Selenium-bis(1-pyrrolidine-carbodiselenoate)
;
_cell_volume   1551.638
_exptl_crystal_density_diffrn 2.4
_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 0.041
_refine_ls_wR_factor_gt 0.041
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2/c'
_symmetry_Int_Tables_number 13
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,-1/2+z
_cell_length_a 15.800(3)
_cell_length_b 6.590(1)
_cell_length_c 15.152(2)
_cell_angle_alpha 90
_cell_angle_beta 100.42(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
Se 1.24
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.40110 0.38810 0.05590
C10 C 0.16550 -0.38330 -0.40130
C2 C 0.36350 0.11390 -0.05440
C3 C 0.34350 0.14050 -0.15810
C4 C 0.29280 0.33390 -0.17730
C5 C 0.33360 0.47830 -0.09750
C6 C 0.09790 -0.30650 -0.55800
C7 C 0.14450 -0.02570 -0.45270
C8 C 0.19310 -0.02860 -0.35510
C9 C 0.17200 -0.23390 -0.31780
N1 N 0.36640 0.33030 -0.02330
N2 N 0.13510 -0.24550 -0.47790
Se1 Se 0.50000 0.45350 0.25000
Se2 Se 0.41167 0.65700 0.09250
Se3 Se 0.44401 0.18690 0.14254
Se4 Se 0.00000 -0.37380 -0.75000
Se5 Se 0.08431 -0.57520 -0.59074
Se6 Se 0.05891 -0.10530 -0.64464
Se2A Se 0.58833 0.65700 0.40750
Se3A Se 0.55599 0.18690 0.35746
C1A C 0.59890 0.38810 0.44410
N1A N 0.63360 0.33030 0.52330
C2A C 0.63650 0.11390 0.55440
C5A C 0.66640 0.47830 0.59750
C3A C 0.65650 0.14050 0.65810
C4A C 0.70720 0.33390 0.67730
Se5A Se -0.08431 -0.57520 -0.90926
Se6A Se -0.05891 -0.10530 -0.85536
C6A C -0.09790 -0.30650 -0.94200
N2A N -0.13510 -0.24550 -1.02210
C10A C -0.16550 -0.38330 -1.09870
C7A C -0.14450 -0.02570 -1.04730
C9A C -0.17200 -0.23390 -1.18220
C8A C -0.19310 -0.02860 -1.14490
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 N1 1.284 1_555 1_555
C10 C9 1.592 1_555 1_555
C2 C3 1.556 1_555 1_555
C3 C4 1.505 1_555 1_555
C4 C5 1.582 1_555 1_555
C5 N1 1.508 1_555 1_555
C6 N2 1.312 1_555 1_555
C7 C8 1.538 1_555 1_555
C8 C9 1.526 1_555 1_555
N1 C2 1.500 1_555 1_555
N2 C10 1.484 1_555 1_555
Se1 Se2 2.870 1_555 1_555
Se2 C1 1.855 1_555 1_555
Se3 C1 1.902 1_555 1_555
Se4 Se5 2.863 1_555 1_555
Se5 C6 1.841 1_555 1_555
Se6 C6 1.889 1_555 1_555
Se2A Se1 2.870 1_555 1_555
Se3A Se1 2.449 1_555 1_555
C1A Se2A 1.855 1_555 1_555
N1A C1A 1.284 1_555 1_555
C2A N1A 1.500 1_555 1_555
C5A N1A 1.508 1_555 1_555
C3A C2A 1.556 1_555 1_555
C4A C5A 1.582 1_555 1_555
Se5A Se4 2.863 1_555 1_555
Se6A Se4 2.451 1_555 1_555
C6A Se5A 1.841 1_555 1_555
N2A C6A 1.312 1_555 1_555
C10A N2A 1.484 1_555 1_555
C7A N2A 1.498 1_555 1_555
C9A C10A 1.592 1_555 1_555
C8A C7A 1.538 1_555 1_555
C7 N2 1.498 1_555 1_555
Se1 Se3 2.449 1_555 1_555
Se4 Se6 2.451 1_555 1_555
Se3A C1A 1.902 1_555 1_555
C3A C4A 1.505 1_555 1_555
Se6A C6A 1.889 1_555 1_555
C9A C8A 1.526 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.870 Se2 Se1 1_555 1_555
1 1 DIST2 . 2.449 Se1 Se3 1_555 1_555
1 1 DIST3 . 2.870 Se2A Se1 1_555 1_555
1 1 DIST4 . 2.449 Se3A Se1 1_555 1_555
1 2 DIST1 . 2.863 Se5 Se4 1_555 1_555
1 2 DIST2 . 2.451 Se4 Se6 1_555 1_555
1 2 DIST3 . 2.863 Se5A Se4 1_555 1_555
1 2 DIST4 . 2.451 Se6A Se4 1_555 1_555
#END

data_CSD_CIF_SOMWIA
_audit_creation_date 1992-05-19
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD SOMWIA
_database_code_depnum_ccdc_fiz 'CSD 55490'
_chemical_formula_sum 'C24 H56 N2 Se11'
_chemical_formula_moiety
;
2(C12 H28 N1 1+),Se11 2-
;
_journal_coden_Cambridge 644
_journal_volume 46
_journal_year 1991
_journal_page_first 1293
_journal_name_full 'Z.Naturforsch.,B:Chem.Sci. '
loop_
_publ_author_name
"J.Dietz"
"U.Muller"
"V.Muller"
"K.Dehnicke"
_chemical_name_systematic
;
bis(Tetra-n-propylammonium) spiro(5.5)undecaselenide
;
_cell_volume   4027.496
_exptl_crystal_colour 'brown'
_exptl_crystal_density_diffrn 2.047
_diffrn_ambient_temperature 233.15
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0696
_refine_ls_wR_factor_gt 0.0696
_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 23.647(5)
_cell_length_b 12.068(2)
_cell_length_c 16.096(3)
_cell_angle_alpha 90
_cell_angle_beta 118.74(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
N 0.68
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.00000 0.7891(2) 0.25000
Se2 Se -0.0470(1) 0.9452(1) 0.3057(1)
Se3 Se -0.1558(1) 0.9146(2) 0.2340(1)
Se4 Se -0.1671(1) 0.7753(2) 0.3236(1)
Se5 Se -0.1544(1) 0.6210(2) 0.2502(2)
Se6 Se -0.04680(8) 0.6040(1) 0.2992(1)
N1 N 0.1110(6) 0.2632(8) 0.0966(8)
C1 C 0.0983(7) 0.162(1) 0.030(1)
C2 C 0.1592(7) 0.102(1) 0.043(1)
C3 C 0.1376(8) -0.002(1) -0.014(1)
C4 C 0.0492(7) 0.321(1) 0.074(1)
C5 C 0.0022(9) 0.255(1) 0.086(2)
C6 C -0.0550(8) 0.327(2) 0.074(1)
C7 C 0.1485(7) 0.223(1) 0.2061(9)
C8 C 0.1581(8) 0.307(1) 0.2749(9)
C9 C 0.190(1) 0.247(1) 0.375(1)
C10 C 0.1606(7) 0.345(1) 0.0882(9)
C11 C 0.1374(7) 0.384(1) -0.012(1)
C12 C 0.1851(8) 0.465(1) -0.009(1)
Se2B Se 0.0470(1) 0.9452(1) 0.1943(1)
Se6B Se 0.04680(8) 0.6040(1) 0.2008(1)
Se3B Se 0.1558(1) 0.9146(2) 0.2660(1)
Se5B Se 0.1544(1) 0.6210(2) 0.2498(2)
Se4B Se 0.1671(1) 0.7753(2) 0.1764(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
Se1 Se2 2.559 1_555 1_555
Se2 Se3 2.287 1_555 1_555
Se3 Se4 2.313 1_555 1_555
Se4 Se5 2.301 1_555 1_555
Se5 Se6 2.282 1_555 1_555
Se6 Se1 2.772 1_555 1_555
N1 C1 1.556 1_555 1_555
C1 C2 1.534 1_555 1_555
C2 C3 1.492 1_555 1_555
C4 N1 1.498 1_555 1_555
C5 C4 1.454 1_555 1_555
C6 C5 1.540 1_555 1_555
C7 N1 1.620 1_555 1_555
C8 C7 1.437 1_555 1_555
C9 C8 1.588 1_555 1_555
C10 N1 1.588 1_555 1_555
C11 C10 1.508 1_555 1_555
C12 C11 1.476 1_555 1_555
Se2B Se1 2.559 1_555 1_555
Se6B Se1 2.772 1_555 1_555
Se3B Se2B 2.287 1_555 1_555
Se5B Se6B 2.282 1_555 1_555
Se4B Se3B 2.313 1_555 1_555
Se5B Se4B 2.301 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.772 Se6B Se1 1_555 1_555
1 1 DIST2 . 2.559 Se1 Se2B 1_555 1_555
1 1 DIST3 . 2.772 Se6 Se1 1_555 1_555
1 1 DIST4 . 2.559 Se2 Se1 1_555 1_555
#END

data_CSD_CIF_ZUCYUR
_audit_creation_date 1996-09-23
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD ZUCYUR
_database_code_depnum_ccdc_journal 182/11
_chemical_formula_sum 'C32 H28 B2 F8 N4 S4 Se5'
_chemical_formula_moiety
;
C32 H28 N4 S4 Se5 2+,2(B1 F4 1-)
;
_journal_coden_Cambridge 182
_journal_year 1996
_journal_page_first 873
_journal_name_full 'Chem.Commun. '
loop_
_publ_author_name
"C.Adamo"
"F.Demartin"
"P.Deplano"
"F.A.Devillanova"
"F.Isaia"
"F.Lelj"
"V.Lippolis"
"P.Lukes"
"M.L.Mercuri"
_chemical_name_systematic
;
tetrakis(N-Methylbenzothiazole-2(3H)-selone)selenium tetrafluoroborate
;
_cell_volume   1999.437
_exptl_crystal_density_diffrn 1.94
_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 0.043
_refine_ls_wR_factor_gt 0.043
_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 10.671(2)
_cell_length_b 14.899(3)
_cell_length_c 13.162(2)
_cell_angle_alpha 90
_cell_angle_beta 107.16(1)
_cell_angle_gamma 90
_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
N 0.68
S 1.02
Se 1.22
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.00000 0.00000 0.00000
Se2 Se 0.08606(9) 0.00875(6) 0.21135(6)
Se3 Se 0.24085(7) 0.01300(5) -0.01679(6)
S1 S -0.0768(2) -0.1408(1) 0.2754(2)
S2 S 0.1484(2) 0.2050(1) 0.0269(2)
F1 F 0.4357(7) 0.1676(6) 0.5569(7)
F2 F 0.337(1) 0.1580(8) 0.6791(6)
F3 F 0.250(1) 0.200(1) 0.544(1)
F4 F 0.3989(8) 0.2796(6) 0.6301(7)
N1 N 0.1190(6) -0.1825(4) 0.2150(4)
N2 N 0.3492(5) 0.1826(4) -0.0364(5)
C1 C 0.0645(7) -0.2650(5) 0.2316(6)
C2 C 0.1081(8) -0.3502(6) 0.2134(6)
C3 C 0.0375(9) -0.4225(6) 0.2326(7)
C4 C -0.0714(9) -0.4115(6) 0.2695(7)
C5 C -0.1140(8) -0.3286(6) 0.2856(6)
C6 C -0.0445(7) -0.2543(5) 0.2679(6)
C7 C 0.0533(7) -0.1118(5) 0.2319(5)
C8 C 0.2376(8) -0.1759(7) 0.1797(7)
C9 C 0.3358(8) 0.2757(5) -0.0334(6)
C10 C 0.4113(8) 0.3405(6) -0.0648(7)
C11 C 0.379(1) 0.4271(7) -0.0581(8)
C12 C 0.277(1) 0.4530(6) -0.0194(8)
C13 C 0.1995(9) 0.3897(6) 0.0124(7)
C14 C 0.2303(7) 0.3006(5) 0.0036(6)
C15 C 0.2571(6) 0.1362(5) -0.0096(5)
C16 C 0.4572(7) 0.1393(7) -0.0691(7)
B1 B 0.361(1) 0.207(1) 0.604(1)
H1 H 0.18270 -0.35800 0.18900
H2 H 0.06370 -0.48140 0.22040
H3 H -0.11630 -0.46290 0.28340
H4 H -0.18980 -0.32130 0.30860
H5 H 0.48280 0.32400 -0.08990
H6 H 0.42820 0.47200 -0.08070
H7 H 0.25990 0.51500 -0.01430
H8 H 0.12920 0.40700 0.03870
H9 H 0.25800 -0.11450 0.17330
H10 H 0.30880 -0.20430 0.23040
H11 H 0.22220 -0.20470 0.11270
H12 H 0.44940 0.07590 -0.06590
H13 H 0.45150 0.15670 -0.13970
H14 H 0.53930 0.15760 -0.02240
Se2B Se -0.08606(9) -0.00875(6) -0.21135(6)
C7B C -0.0533(7) 0.1118(5) -0.2319(5)
S1B S 0.0768(2) 0.1408(1) -0.2754(2)
C6B C 0.0445(7) 0.2543(5) -0.2679(6)
C1B C -0.0645(7) 0.2650(5) -0.2316(6)
N1B N -0.1190(6) 0.1825(4) -0.2150(4)
C8B C -0.2376(8) 0.1759(7) -0.1797(7)
H9B H -0.25800 0.11450 -0.17330
H10B H -0.30880 0.20430 -0.23040
H11B H -0.22220 0.20470 -0.11270
C2B C -0.1081(8) 0.3502(6) -0.2134(6)
C3B C -0.0375(9) 0.4225(6) -0.2326(7)
C4B C 0.0714(9) 0.4115(6) -0.2695(7)
C5B C 0.1140(8) 0.3286(6) -0.2856(6)
H4B H 0.18980 0.32130 -0.30860
H3B H 0.11630 0.46290 -0.28340
H2B H -0.06370 0.48140 -0.22040
H1B H -0.18270 0.35800 -0.18900
Se3B Se -0.24085(7) -0.01300(5) 0.01679(6)
C15B C -0.2571(6) -0.1362(5) 0.0096(5)
S2B S -0.1484(2) -0.2050(1) -0.0269(2)
C14B C -0.2303(7) -0.3006(5) -0.0036(6)
C9B C -0.3358(8) -0.2757(5) 0.0334(6)
N2B N -0.3492(5) -0.1826(4) 0.0364(5)
C16B C -0.4572(7) -0.1393(7) 0.0691(7)
H12B H -0.44940 -0.07590 0.06590
H13B H -0.45150 -0.15670 0.13970
H14B H -0.53930 -0.15760 0.02240
C10B C -0.4113(8) -0.3405(6) 0.0648(7)
C11B C -0.379(1) -0.4271(7) 0.0581(8)
C12B C -0.277(1) -0.4530(6) 0.0194(8)
C13B C -0.1995(9) -0.3897(6) -0.0124(7)
H8B H -0.12920 -0.40700 -0.03870
H7B H -0.25990 -0.51500 0.01430
H6B H -0.42820 -0.47200 0.08070
H5B H -0.48280 -0.32400 0.08990
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
Se1 Se2 2.663 1_555 1_555
Se2 C7 1.865 1_555 1_555
Se3 Se1 2.651 1_555 1_555
S1 C6 1.734 1_555 1_555
S2 C14 1.745 1_555 1_555
F1 B1 1.287 1_555 1_555
F2 B1 1.313 1_555 1_555
F3 B1 1.219 1_555 1_555
F4 B1 1.170 1_555 1_555
N1 C1 1.404 1_555 1_555
N2 C9 1.396 1_555 1_555
C1 C2 1.397 1_555 1_555
C2 C3 1.380 1_555 1_555
C3 C4 1.395 1_555 1_555
C4 C5 1.354 1_555 1_555
C5 C6 1.390 1_555 1_555
C6 C1 1.391 1_555 1_555
C7 S1 1.706 1_555 1_555
C8 N1 1.475 1_555 1_555
C9 C10 1.396 1_555 1_555
C10 C11 1.345 1_555 1_555
C11 C12 1.386 1_555 1_555
C12 C13 1.397 1_555 1_555
C13 C14 1.381 1_555 1_555
C14 C9 1.402 1_555 1_555
C15 Se3 1.844 1_555 1_555
C16 N2 1.491 1_555 1_555
H1 C2 0.949 1_555 1_555
H2 C3 0.949 1_555 1_555
H3 C4 0.949 1_555 1_555
H4 C5 0.950 1_555 1_555
H5 C10 0.949 1_555 1_555
H6 C11 0.951 1_555 1_555
H7 C12 0.948 1_555 1_555
H8 C13 0.950 1_555 1_555
H9 C8 0.950 1_555 1_555
H10 C8 0.950 1_555 1_555
H11 C8 0.950 1_555 1_555
H12 C16 0.950 1_555 1_555
H13 C16 0.949 1_555 1_555
H14 C16 0.950 1_555 1_555
Se2B Se1 2.663 1_555 1_555
C7B Se2B 1.865 1_555 1_555
S1B C7B 1.706 1_555 1_555
C6B S1B 1.734 1_555 1_555
C1B C6B 1.391 1_555 1_555
N1B C7B 1.320 1_555 1_555
C8B N1B 1.475 1_555 1_555
H9B C8B 0.950 1_555 1_555
H10B C8B 0.950 1_555 1_555
H11B C8B 0.950 1_555 1_555
C2B C1B 1.397 1_555 1_555
C3B C2B 1.380 1_555 1_555
C4B C3B 1.395 1_555 1_555
C5B C6B 1.390 1_555 1_555
H4B C5B 0.950 1_555 1_555
H3B C4B 0.949 1_555 1_555
H2B C3B 0.949 1_555 1_555
H1B C2B 0.949 1_555 1_555
Se3B Se1 2.651 1_555 1_555
C15B Se3B 1.844 1_555 1_555
S2B C15B 1.719 1_555 1_555
C14B S2B 1.745 1_555 1_555
C9B C14B 1.402 1_555 1_555
N2B C15B 1.331 1_555 1_555
C16B N2B 1.491 1_555 1_555
H12B C16B 0.950 1_555 1_555
H13B C16B 0.949 1_555 1_555
H14B C16B 0.950 1_555 1_555
C10B C9B 1.396 1_555 1_555
C11B C10B 1.345 1_555 1_555
C12B C11B 1.386 1_555 1_555
C13B C14B 1.381 1_555 1_555
H8B C13B 0.950 1_555 1_555
H7B C12B 0.948 1_555 1_555
H6B C11B 0.951 1_555 1_555
H5B C10B 0.949 1_555 1_555
S2 C15 1.719 1_555 1_555
N1 C7 1.320 1_555 1_555
N2 C15 1.331 1_555 1_555
C1B N1B 1.404 1_555 1_555
C4B C5B 1.354 1_555 1_555
C9B N2B 1.396 1_555 1_555
C12B C13B 1.397 1_555 1_555
loop_
_ccdc_geom_distance_query_id
_ccdc_geom_distance_fragment_id
_ccdc_geom_distance_parameter_label
_ccdc_geom_distance_transformation
_ccdc_geom_distance
_ccdc_geom_distance_atom_site_label_1
_ccdc_geom_distance_atom_site_label_2
_ccdc_geom_distance_site_symmetry_1
_ccdc_geom_distance_site_symmetry_2
1 1 DIST1 . 2.651 Se3B Se1 1_555 1_555
1 1 DIST2 . 2.663 Se1 Se2B 1_555 1_555
1 1 DIST3 . 2.651 Se3 Se1 1_555 1_555
1 1 DIST4 . 2.663 Se2 Se1 1_555 1_555
#END
