#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:10:30 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/77/1557768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557768
loop_
_publ_author_name
'Cliffe, Matthew J.'
'Keyzer, Evan N.'
'Bond, Andrew D.'
'Astle, Maxwell A.'
'Grey, Clare P.'
_publ_section_title
;
 The structures of ordered defects in thiocyanate analogues of Prussian
 Blue
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              4430
_journal_page_last               4438
_journal_paper_doi               10.1039/D0SC01246G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'Bi6 C36 Co8 N36 S36, (H2 O1)12, Co1, (H2 O1)26'
_chemical_formula_sum            'C36 H76 Bi6 Co9 N36 O38 S36'
_chemical_formula_weight         4535.4663
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-02
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-04-09 downloaded from the CCDC.
;
_cell_angle_alpha                94.2000(10)
_cell_angle_beta                 94.0030(10)
_cell_angle_gamma                91.4520(10)
_cell_formula_units_Z            1
_cell_length_a                   12.0209(2)
_cell_length_b                   12.1613(2)
_cell_length_c                   23.8319(4)
_cell_measurement_reflns_used    12220
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      0.998
_cell_volume                     3464.52(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21789
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.098
_diffrn_reflns_theta_min         1.680
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.248
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.149
_exptl_crystal_description       plate
_exptl_crystal_F_000             2089
_exptl_crystal_preparation       'evaporated from aqueous solution'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.497
_refine_diff_density_min         -2.441
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         13585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0071P)²+60.4338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11011
_reflns_number_total             13585
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01246g3.cif
_cod_data_source_block           2_Bi2Co3NCS12
_cod_depositor_comments
;Adding full bibliography for 1557765--1557770.cif.

 Adding full bibliography for 1557765--1557770.cif.
;
_cod_original_formula_sum        'C36 Bi6 Co9 N36 O38 S36 H76'
_cod_database_code               1557768
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.403
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi2 Bi 0.01859(3) 0.53222(3) 0.75399(2) 0.02949(11) Uani 1 1 d . . . . .
Bi1 Bi 0.500000 0.500000 1.000000 0.03024(14) Uani 1 2 d S T P . .
Bi4 Bi 1.000000 1.000000 0.500000 0.03136(14) Uani 1 2 d S T P . .
Bi3 Bi 0.55740(3) 1.01767(3) 0.76007(2) 0.02998(11) Uani 1 1 d . . . . .
Co2 Co 0.000000 0.500000 1.000000 0.0251(4) Uani 1 2 d S T P . .
Co1 Co 0.500000 1.000000 1.000000 0.0239(4) Uani 1 2 d S T P . .
Co4 Co 1.05274(11) 1.03614(11) 0.76066(6) 0.0247(3) Uani 1 1 d . . . . .
Co6 Co 0.000000 0.500000 0.500000 0.0319(5) Uani 1 2 d S T P . .
Co3 Co 0.51776(13) 0.50225(12) 0.74646(7) 0.0342(4) Uani 1 1 d . . . . .
Co5 Co 0.500000 1.000000 0.500000 0.0581(8) Uani 1 2 d S T P . .
S3 S 0.3482(2) 0.3467(2) 0.94385(14) 0.0374(7) Uani 1 1 d . . . . .
S11 S 1.4300(2) 1.1746(2) 0.82617(13) 0.0336(6) Uani 1 1 d . . . . .
S8 S 0.1670(2) 0.4474(3) 0.83234(12) 0.0411(7) Uani 1 1 d . . . . .
S7 S 0.6447(2) 0.3850(3) 0.92924(13) 0.0428(7) Uani 1 1 d . . . . .
S1 S 0.7296(3) 1.0813(3) 0.84568(14) 0.0490(8) Uani 1 1 d . . . . .
S12 S 0.8599(2) 1.3841(2) 0.79238(16) 0.0439(8) Uani 1 1 d . . . . .
S13 S 0.6851(2) 0.8540(3) 0.71572(16) 0.0474(8) Uani 1 1 d . . . . .
S5 S 0.8676(3) 0.6258(3) 0.67378(14) 0.0486(8) Uani 1 1 d . . . . .
S2 S 0.4017(4) 0.6307(3) 0.91914(14) 0.0543(9) Uani 1 1 d . . . . .
S4 S -0.0514(3) 0.7036(3) 0.83076(14) 0.0530(9) Uani 1 1 d . . . . .
S6 S 0.4517(3) 0.8721(3) 0.82578(13) 0.0440(7) Uani 1 1 d . . . . .
S14 S 1.1815(3) 0.6677(2) 0.70899(17) 0.0527(9) Uani 1 1 d . . . . .
S9 S 0.6677(3) 0.1501(3) 0.68739(17) 0.0605(10) Uani 1 1 d . . . . .
S18 S 0.0893(4) 0.3611(3) 0.68188(14) 0.0604(10) Uani 1 1 d . . . . .
S16 S 0.3817(3) 0.9341(5) 0.68501(15) 0.0802(15) Uani 1 1 d . . . . .
S10 S 1.1775(4) 1.0858(5) 0.57416(17) 0.0965(19) Uani 1 1 d . . . . .
S17 S 0.0687(5) 0.1330(3) 0.41586(17) 0.0781(14) Uani 1 1 d . . . . .
S15 S 0.8750(3) 1.1528(3) 0.5600(2) 0.0726(12) Uani 1 1 d . . . . .
O1 O 0.3623(6) 1.0488(6) 0.9437(3) 0.0300(16) Uani 1 1 d . . . . .
O2 O -0.0727(6) 0.3606(6) 0.9478(3) 0.0357(18) Uani 1 1 d . . . . .
O4 O 1.0264(6) 1.0073(6) 0.8496(3) 0.0340(17) Uani 1 1 d . . . . .
O4W O 0.7903(7) 0.8436(7) 0.9887(4) 0.056(2) Uani 1 1 d . . . . .
N10 N 1.0871(8) 1.0646(7) 0.6785(4) 0.034(2) Uani 1 1 d . . . . .
O1W O 0.2087(7) 0.8869(7) 0.8902(4) 0.046(2) Uani 1 1 d . . . . .
N11 N 1.2112(8) 1.1024(7) 0.7908(4) 0.033(2) Uani 1 1 d . . . . .
N12 N 0.9775(8) 1.1881(7) 0.7758(4) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.1552(7) 0.4439(7) 0.9817(4) 0.032(2) Uani 1 1 d . . . . .
N14 N 1.1200(8) 0.8766(8) 0.7502(4) 0.038(2) Uani 1 1 d . . . . .
O2W O 0.1720(10) 0.8059(9) 0.9944(5) 0.078(3) Uani 1 1 d . . . . .
N1 N 0.6082(8) 1.0249(7) 0.9370(4) 0.035(2) Uani 1 1 d . . . . .
O3W O 0.9192(7) 0.7886(7) 1.0910(4) 0.047(2) Uani 1 1 d . . . . .
O6 O -0.1612(10) 0.4337(11) 0.5115(5) 0.088(4) Uani 1 1 d . . . . .
N4 N -0.0100(8) 0.5954(8) 0.9300(4) 0.039(2) Uani 1 1 d . . . . .
N8 N 0.3611(8) 0.4563(8) 0.7736(5) 0.043(2) Uani 1 1 d . . . . .
C5 C 0.7499(11) 0.5841(10) 0.7001(5) 0.043(3) Uani 1 1 d . . . . .
N2 N 0.4703(8) 0.8372(7) 0.9712(4) 0.034(2) Uani 1 1 d . . . . .
N13 N 0.8945(8) 0.9606(8) 0.7391(4) 0.036(2) Uani 1 1 d . . . . .
N9 N 0.5542(9) 0.3432(9) 0.7161(5) 0.048(3) Uani 1 1 d . . . . .
N6 N 0.4858(9) 0.6661(8) 0.7705(5) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.8090(9) 0.9187(8) 0.7293(5) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.6677(9) 0.5550(8) 0.7172(5) 0.052(3) Uani 1 1 d . . . . .
N7 N 0.5899(9) 0.4736(9) 0.8259(4) 0.046(3) Uani 1 1 d . . . . .
N18 N 0.0536(12) 0.4587(9) 0.5796(4) 0.061(4) Uani 1 1 d . . . . .
C11 C 1.3007(9) 1.1321(8) 0.8052(4) 0.024(2) Uani 1 1 d . . . . .
C14 C 1.1443(8) 0.7912(8) 0.7331(4) 0.027(2) Uani 1 1 d . . . . .
O5W O 0.9159(8) 1.0124(9) 0.9682(5) 0.074(3) Uani 1 1 d . . . . .
C01M C 0.9307(9) 1.2698(8) 0.7821(4) 0.028(2) Uani 1 1 d . . . . .
C8 C 0.2815(9) 0.4525(9) 0.7971(5) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.6106(9) 0.4370(9) 0.8686(5) 0.034(3) Uani 1 1 d . . . . .
C10 C 1.1224(11) 1.0726(11) 0.6359(5) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.2359(8) 0.4057(8) 0.9674(4) 0.027(2) Uani 1 1 d . . . . .
C4 C -0.0254(10) 0.6392(9) 0.8891(5) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.6596(9) 1.0473(9) 0.8996(5) 0.032(2) Uani 1 1 d . . . . .
N17 N 0.0383(11) 0.3441(9) 0.4673(5) 0.060(3) Uani 1 1 d . . . . .
N16 N 0.4687(10) 0.9575(15) 0.5805(5) 0.088(5) Uani 1 1 d . . . . .
O3 O 0.4309(11) 0.5242(12) 0.6661(5) 0.101(4) Uani 1 1 d . . . . .
C2 C 0.4419(9) 0.7518(8) 0.9506(4) 0.029(2) Uani 1 1 d . . . . .
O6W O 0.6993(10) 0.7241(12) 0.8947(6) 0.101(4) Uani 1 1 d . . . . .
O5 O 0.4434(11) 1.1596(13) 0.5206(6) 0.107(5) Uani 1 1 d . . . . .
C6 C 0.4723(9) 0.7503(10) 0.7918(5) 0.035(3) Uani 1 1 d . . . . .
N15 N 0.6630(10) 1.0515(15) 0.5282(5) 0.084(5) Uani 1 1 d . . . . .
O10W O 0.7740(14) 0.3703(12) 0.6157(6) 0.126(6) Uani 1 1 d . . . . .
C9 C 0.6010(11) 0.2636(10) 0.7052(5) 0.040(3) Uani 1 1 d . . . . .
O13W O 0.2388(12) 0.7364(14) 0.5726(6) 0.118(5) Uani 1 1 d . . . . .
O7W O 0.6592(14) 0.7525(14) 0.5734(7) 0.130(6) Uani 1 1 d . . . . .
C18 C 0.0678(12) 0.4213(10) 0.6210(6) 0.048(3) Uani 1 1 d . . . . .
C15 C 0.7508(13) 1.0944(14) 0.5417(7) 0.062(4) Uani 1 1 d . . . . .
C16 C 0.4337(12) 0.9493(18) 0.6238(7) 0.082(6) Uani 1 1 d . . . . .
C17 C 0.0511(12) 0.2575(11) 0.4476(6) 0.052(3) Uani 1 1 d . . . . .
O12W O 0.3408(16) 0.317(2) 0.6141(12) 0.210(11) Uani 1 1 d . . . . .
Co7 Co 0.500000 0.500000 0.500000 0.1065(13) Uani 1 2 d S T P . .
O8W O 0.6816(11) 0.5952(14) 0.4871(9) 0.152(8) Uani 1 1 d . . . A 1
O9W O 0.452(2) 0.6507(16) 0.5809(8) 0.179(9) Uani 1 1 d . . . B 1
O11W O 0.575(2) 0.3683(18) 0.5690(8) 0.198(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S8 Bi2 S12 85.27(9) . 1_445 ?
S8 Bi2 S5 178.45(11) . 1_455 ?
S8 Bi2 S4 94.46(10) . . ?
S8 Bi2 S14 94.83(11) . 1_455 ?
S8 Bi2 S18 83.85(10) . . ?
S12 Bi2 S5 95.89(10) 1_445 1_455 ?
S12 Bi2 S4 90.09(10) 1_445 . ?
S12 Bi2 S14 175.55(10) 1_445 1_455 ?
S4 Bi2 S5 84.53(10) . 1_455 ?
S14 Bi2 S5 84.09(10) 1_455 1_455 ?
S14 Bi2 S4 94.33(10) 1_455 . ?
S18 Bi2 S12 89.11(11) . 1_445 ?
S18 Bi2 S5 97.18(11) . 1_455 ?
S18 Bi2 S4 178.19(9) . . ?
S18 Bi2 S14 86.47(11) . 1_455 ?
S3 Bi1 S3 180.00(9) . 2_667 ?
S3 Bi1 S7 99.43(9) . 2_667 ?
S3 Bi1 S7 99.43(9) 2_667 . ?
S3 Bi1 S7 80.57(9) . . ?
S3 Bi1 S7 80.57(9) 2_667 2_667 ?
S3 Bi1 S2 99.80(9) 2_667 . ?
S3 Bi1 S2 99.80(9) . 2_667 ?
S3 Bi1 S2 80.20(9) 2_667 2_667 ?
S3 Bi1 S2 80.20(9) . . ?
S7 Bi1 S7 180.0 . 2_667 ?
S2 Bi1 S7 82.42(10) . 2_667 ?
S2 Bi1 S7 82.42(10) 2_667 . ?
S2 Bi1 S7 97.58(10) 2_667 2_667 ?
S2 Bi1 S7 97.58(10) . . ?
S2 Bi1 S2 180.0 2_667 . ?
S10 Bi4 S10 180.0 2_776 . ?
S10 Bi4 S17 89.55(14) . 2_666 ?
S10 Bi4 S17 90.45(15) 2_776 2_666 ?
S10 Bi4 S17 90.45(15) . 1_665 ?
S10 Bi4 S17 89.55(14) 2_776 1_665 ?
S17 Bi4 S17 180.0 1_665 2_666 ?
S15 Bi4 S10 83.99(15) 2_776 2_776 ?
S15 Bi4 S10 83.99(15) . . ?
S15 Bi4 S10 96.01(15) 2_776 . ?
S15 Bi4 S10 96.01(15) . 2_776 ?
S15 Bi4 S17 80.74(13) 2_776 1_665 ?
S15 Bi4 S17 99.26(13) . 1_665 ?
S15 Bi4 S17 80.74(13) . 2_666 ?
S15 Bi4 S17 99.26(13) 2_776 2_666 ?
S15 Bi4 S15 180.00(14) . 2_776 ?
S1 Bi3 S11 82.64(9) . 1_455 ?
S13 Bi3 S11 169.84(10) . 1_455 ?
S13 Bi3 S1 91.11(10) . . ?
S13 Bi3 S6 91.86(10) . . ?
S13 Bi3 S9 83.92(10) . 1_565 ?
S13 Bi3 S16 87.75(13) . . ?
S6 Bi3 S11 80.65(9) . 1_455 ?
S6 Bi3 S1 94.01(10) . . ?
S6 Bi3 S9 175.32(10) . 1_565 ?
S6 Bi3 S16 78.79(11) . . ?
S9 Bi3 S11 103.78(9) 1_565 1_455 ?
S9 Bi3 S1 88.11(11) 1_565 . ?
S16 Bi3 S11 97.43(12) . 1_455 ?
S16 Bi3 S1 172.67(11) . . ?
S16 Bi3 S9 98.96(12) . 1_565 ?
O2 Co2 O2 180.0(4) . 2_567 ?
N3 Co2 O2 92.0(3) . 2_567 ?
N3 Co2 O2 88.0(3) 2_567 2_567 ?
N3 Co2 O2 88.0(3) . . ?
N3 Co2 O2 92.0(3) 2_567 . ?
N3 Co2 N3 180.0(5) 2_567 . ?
N3 Co2 N4 87.7(3) . 2_567 ?
N3 Co2 N4 92.3(3) 2_567 2_567 ?
N3 Co2 N4 87.7(3) 2_567 . ?
N3 Co2 N4 92.3(3) . . ?
N4 Co2 O2 90.3(3) . 2_567 ?
N4 Co2 O2 90.3(3) 2_567 . ?
N4 Co2 O2 89.7(3) . . ?
N4 Co2 O2 89.7(3) 2_567 2_567 ?
N4 Co2 N4 180.0(5) . 2_567 ?
O1 Co1 O1 180.0 2_677 . ?
N1 Co1 O1 89.0(3) . . ?
N1 Co1 O1 91.0(3) . 2_677 ?
N1 Co1 O1 91.0(3) 2_677 . ?
N1 Co1 O1 89.0(3) 2_677 2_677 ?
N1 Co1 N1 180.0(5) . 2_677 ?
N2 Co1 O1 90.2(3) 2_677 2_677 ?
N2 Co1 O1 89.8(3) 2_677 . ?
N2 Co1 O1 89.8(3) . 2_677 ?
N2 Co1 O1 90.2(3) . . ?
N2 Co1 N1 91.9(4) 2_677 2_677 ?
N2 Co1 N1 88.1(4) . 2_677 ?
N2 Co1 N1 91.9(4) . . ?
N2 Co1 N1 88.1(4) 2_677 . ?
N2 Co1 N2 180.0 . 2_677 ?
N10 Co4 O4 176.7(3) . . ?
N10 Co4 N11 90.4(4) . . ?
N10 Co4 N12 94.3(4) . . ?
N10 Co4 N14 89.9(4) . . ?
N10 Co4 N13 95.7(4) . . ?
N11 Co4 O4 86.4(3) . . ?
N11 Co4 N14 90.2(4) . . ?
N12 Co4 O4 86.6(3) . . ?
N12 Co4 N11 92.1(3) . . ?
N12 Co4 N14 175.2(3) . . ?
N12 Co4 N13 89.8(4) . . ?
N14 Co4 O4 89.3(3) . . ?
N13 Co4 O4 87.4(3) . . ?
N13 Co4 N11 173.4(4) . . ?
N13 Co4 N14 87.4(4) . . ?
O6 Co6 O6 180.0(3) . 2_566 ?
N18 Co6 O6 89.6(5) 2_566 2_566 ?
N18 Co6 O6 90.4(5) 2_566 . ?
N18 Co6 O6 89.6(5) . . ?
N18 Co6 O6 90.4(5) . 2_566 ?
N18 Co6 N18 180.0 2_566 . ?
N18 Co6 N17 90.2(4) . 2_566 ?
N18 Co6 N17 89.8(4) 2_566 2_566 ?
N18 Co6 N17 90.2(4) 2_566 . ?
N18 Co6 N17 89.8(4) . . ?
N17 Co6 O6 92.8(5) . 2_566 ?
N17 Co6 O6 87.2(5) . . ?
N17 Co6 O6 87.2(5) 2_566 2_566 ?
N17 Co6 O6 92.8(5) 2_566 . ?
N17 Co6 N17 180.0(3) . 2_566 ?
N8 Co3 O3 86.5(5) . . ?
N9 Co3 N8 94.6(4) . . ?
N9 Co3 N6 175.1(4) . . ?
N9 Co3 O3 88.6(5) . . ?
N6 Co3 N8 88.8(4) . . ?
N6 Co3 O3 88.1(5) . . ?
N5 Co3 N8 176.6(4) . . ?
N5 Co3 N9 87.6(4) . . ?
N5 Co3 N6 88.9(4) . . ?
N5 Co3 N7 93.7(5) . . ?
N5 Co3 O3 91.0(5) . . ?
N7 Co3 N8 88.9(4) . . ?
N7 Co3 N9 90.5(4) . . ?
N7 Co3 N6 93.1(5) . . ?
N7 Co3 O3 175.1(5) . . ?
N16 Co5 N16 180.0(6) . 2_676 ?
N16 Co5 O5 90.7(6) . 2_676 ?
N16 Co5 O5 89.3(6) . . ?
N16 Co5 O5 89.3(6) 2_676 2_676 ?
N16 Co5 O5 90.7(6) 2_676 . ?
N16 Co5 N15 90.6(5) . . ?
N16 Co5 N15 90.6(5) 2_676 2_676 ?
N16 Co5 N15 89.4(5) 2_676 . ?
N16 Co5 N15 89.4(5) . 2_676 ?
O5 Co5 O5 180.0(7) . 2_676 ?
N15 Co5 O5 90.3(6) 2_676 2_676 ?
N15 Co5 O5 90.3(6) . . ?
N15 Co5 O5 89.7(6) 2_676 . ?
N15 Co5 O5 89.7(6) . 2_676 ?
N15 Co5 N15 180.0 . 2_676 ?
C3 S3 Bi1 95.4(4) . . ?
C11 S11 Bi3 100.8(3) . 1_655 ?
C8 S8 Bi2 98.9(4) . . ?
C7 S7 Bi1 100.6(4) . . ?
C1 S1 Bi3 96.4(4) . . ?
C01M S12 Bi2 97.3(4) . 1_665 ?
C13 S13 Bi3 97.6(4) . . ?
C5 S5 Bi2 97.0(4) . 1_655 ?
C2 S2 Bi1 97.4(4) . . ?
C4 S4 Bi2 96.7(4) . . ?
C6 S6 Bi3 102.0(4) . . ?
C14 S14 Bi2 100.6(4) . 1_655 ?
C9 S9 Bi3 94.9(4) . 1_545 ?
C18 S18 Bi2 98.0(4) . . ?
C16 S16 Bi3 101.3(6) . . ?
C10 S10 Bi4 100.1(5) . . ?
C17 S17 Bi4 99.7(5) . 1_445 ?
C15 S15 Bi4 97.2(5) . . ?
C10 N10 Co4 168.6(10) . . ?
C11 N11 Co4 175.1(8) . . ?
C01M N12 Co4 176.0(9) . . ?
C3 N3 Co2 173.2(9) . . ?
C14 N14 Co4 165.0(10) . . ?
C1 N1 Co1 172.1(9) . . ?
C4 N4 Co2 171.9(10) . . ?
C8 N8 Co3 163.9(10) . . ?
N5 C5 S5 178.7(13) . . ?
C2 N2 Co1 170.7(9) . . ?
C13 N13 Co4 177.6(10) . . ?
C9 N9 Co3 162.5(11) . . ?
C6 N6 Co3 169.3(11) . . ?
N13 C13 S13 178.4(11) . . ?
C5 N5 Co3 178.9(12) . . ?
C7 N7 Co3 163.3(11) . . ?
C18 N18 Co6 167.1(13) . . ?
N11 C11 S11 179.8(11) . . ?
N14 C14 S14 179.1(11) . . ?
N12 C01M S12 177.7(10) . . ?
N8 C8 S8 179.0(11) . . ?
N7 C7 S7 178.1(11) . . ?
N10 C10 S10 178.4(12) . . ?
N3 C3 S3 176.7(10) . . ?
N4 C4 S4 178.2(11) . . ?
N1 C1 S1 178.3(11) . . ?
C17 N17 Co6 174.7(13) . . ?
C16 N16 Co5 165.6(15) . . ?
N2 C2 S2 178.2(10) . . ?
N6 C6 S6 177.6(11) . . ?
C15 N15 Co5 170.8(16) . . ?
N9 C9 S9 178.2(11) . . ?
N18 C18 S18 178.1(12) . . ?
N15 C15 S15 179.0(16) . . ?
N16 C16 S16 178(2) . . ?
N17 C17 S17 177.4(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi2 S8 2.764(3) . ?
Bi2 S12 2.833(3) 1_445 ?
Bi2 S5 2.860(3) 1_455 ?
Bi2 S4 2.854(3) . ?
Bi2 S14 2.844(3) 1_455 ?
Bi2 S18 2.788(3) . ?
Bi1 S3 2.778(3) 2_667 ?
Bi1 S3 2.778(3) . ?
Bi1 S7 2.830(3) 2_667 ?
Bi1 S7 2.830(3) . ?
Bi1 S2 2.804(3) 2_667 ?
Bi1 S2 2.804(3) . ?
Bi4 S10 2.802(4) 2_776 ?
Bi4 S10 2.802(4) . ?
Bi4 S17 2.821(4) 1_665 ?
Bi4 S17 2.821(4) 2_666 ?
Bi4 S15 2.794(4) . ?
Bi4 S15 2.794(4) 2_776 ?
Bi3 S11 2.917(3) 1_455 ?
Bi3 S1 2.854(3) . ?
Bi3 S13 2.741(3) . ?
Bi3 S6 2.787(3) . ?
Bi3 S9 2.823(4) 1_565 ?
Bi3 S16 2.791(4) . ?
Co2 O2 2.156(7) 2_567 ?
Co2 O2 2.156(7) . ?
Co2 N3 2.067(9) 2_567 ?
Co2 N3 2.067(9) . ?
Co2 N4 2.099(10) 2_567 ?
Co2 N4 2.099(10) . ?
Co1 O1 2.180(7) . ?
Co1 O1 2.180(7) 2_677 ?
Co1 N1 2.088(10) 2_677 ?
Co1 N1 2.088(10) . ?
Co1 N2 2.061(9) 2_677 ?
Co1 N2 2.061(9) . ?
Co4 O4 2.215(7) . ?
Co4 N10 2.081(9) . ?
Co4 N11 2.108(10) . ?
Co4 N12 2.097(9) . ?
Co4 N14 2.125(9) . ?
Co4 N13 2.106(10) . ?
Co6 O6 2.123(11) . ?
Co6 O6 2.123(11) 2_566 ?
Co6 N18 2.061(10) 2_566 ?
Co6 N18 2.061(10) . ?
Co6 N17 2.072(11) . ?
Co6 N17 2.072(11) 2_566 ?
Co3 N8 2.109(10) . ?
Co3 N9 2.083(11) . ?
Co3 N6 2.085(11) . ?
Co3 N5 2.081(10) . ?
Co3 N7 2.083(11) . ?
Co3 O3 2.153(11) . ?
Co5 N16 2.081(12) 2_676 ?
Co5 N16 2.081(12) . ?
Co5 O5 2.109(15) 2_676 ?
Co5 O5 2.109(15) . ?
Co5 N15 2.092(13) . ?
Co5 N15 2.092(13) 2_676 ?
S3 C3 1.658(10) . ?
S11 C11 1.658(11) . ?
S8 C8 1.663(12) . ?
S7 C7 1.649(12) . ?
S1 C1 1.657(12) . ?
S12 C01M 1.660(11) . ?
S13 C13 1.667(12) . ?
S5 C5 1.670(14) . ?
S2 C2 1.648(11) . ?
S4 C4 1.660(12) . ?
S6 C6 1.668(13) . ?
S14 C14 1.652(11) . ?
S9 C9 1.657(12) . ?
S18 C18 1.679(14) . ?
S16 C16 1.647(16) . ?
S10 C10 1.672(14) . ?
S17 C17 1.667(14) . ?
S15 C15 1.653(17) . ?
N10 C10 1.136(15) . ?
N11 C11 1.147(13) . ?
N12 C01M 1.160(13) . ?
N3 C3 1.148(13) . ?
N14 C14 1.140(13) . ?
N1 C1 1.162(14) . ?
N4 C4 1.150(14) . ?
N8 C8 1.144(14) . ?
C5 N5 1.151(15) . ?
N2 C2 1.149(13) . ?
N13 C13 1.137(13) . ?
N9 C9 1.154(15) . ?
N6 C6 1.130(15) . ?
N7 C7 1.155(15) . ?
N18 C18 1.121(16) . ?
N17 C17 1.140(16) . ?
N16 C16 1.151(18) . ?
N15 C15 1.179(19) . ?
