#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:15:50 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180384 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/53/7205350.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_7205350
loop_
_publ_author_name
'Shilov, Gena V.'
'Zhilyaeva, Elena I.'
'Flakina, Alexandra M.'
'Torunova, Svetlana A.'
'Lyubovskii, Rustem B.'
'Aldoshin, Sergey M.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Phase transition at 320 K in a new layered organic metal conductor
 (BEDT-TTF)4CoBr4(C6H4Cl2)
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1467
_journal_paper_doi               10.1039/c0ce00409j
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C46 H36 Br4 Cl2 Co S32'
_chemical_formula_weight         2064.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall
'-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)'
_symmetry_space_group_name_H-M   'I -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.87(3)
_cell_angle_beta                 89.52(3)
_cell_angle_gamma                90.14(3)
_cell_formula_units_Z            4
_cell_length_a                   9.4060(19)
_cell_length_b                   9.986(2)
_cell_length_c                   74.231(15)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     6971(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.3468
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13315
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.612
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4100
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         13071
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.3225
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0602P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1519
_refine_ls_wR_factor_ref         0.1723
_reflns_number_gt                4449
_reflns_number_total             13071
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00409J.TXT
_cod_data_source_block           k7
_cod_original_sg_symbol_H-M      I(-1)
_cod_database_code               7205350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.24115(16) 0.50519(15) 0.12528(2) 0.0338(4) Uani 1 1 d . . .
Br1 Br 0.44684(14) 0.50566(15) 0.144693(18) 0.0565(4) Uani 1 1 d . . .
Br2 Br 0.03301(14) 0.48795(16) 0.144394(18) 0.0614(4) Uani 1 1 d . . .
Br3 Br 0.25462(15) 0.31802(14) 0.105329(18) 0.0545(4) Uani 1 1 d . . .
Br4 Br 0.23026(17) 0.71049(14) 0.107236(19) 0.0623(4) Uani 1 1 d . . .
S1 S 0.8718(4) -0.6485(3) -0.04075(4) 0.0544(10) Uani 1 1 d . . .
S2 S 0.8532(4) -0.6367(3) -0.00146(4) 0.0441(8) Uani 1 1 d . . .
S3 S 0.8507(3) -0.6440(3) 0.04251(4) 0.0406(8) Uani 1 1 d . . .
S4 S 0.8720(4) -0.6632(3) 0.08205(4) 0.0468(9) Uani 1 1 d . . .
S5 S 0.6421(4) -0.3872(3) 0.08151(4) 0.0512(9) Uani 1 1 d . . .
S6 S 0.6711(3) -0.4045(3) 0.04199(4) 0.0443(8) Uani 1 1 d . . .
S7 S 0.6735(4) -0.3975(3) -0.00082(4) 0.0488(9) Uani 1 1 d . . .
S8 S 0.6562(4) -0.3642(3) -0.04000(4) 0.0563(10) Uani 1 1 d . . .
S9 S 1.1054(4) 0.1160(3) -0.02159(4) 0.0520(9) Uani 1 1 d . . .
S10 S 1.1210(4) 0.1477(3) -0.06075(4) 0.0541(9) Uani 1 1 d . . .
S11 S 0.8904(4) -0.1273(3) -0.06139(4) 0.0471(9) Uani 1 1 d . . .
S12 S 0.9036(4) -0.1103(4) -0.02194(4) 0.0505(9) Uani 1 1 d . . .
S13 S 0.5779(4) 0.1277(3) 0.02144(4) 0.0495(9) Uani 1 1 d . . .
S14 S 0.5863(4) 0.1534(3) 0.06086(4) 0.0508(9) Uani 1 1 d . . .
S15 S 0.3986(4) -0.1514(3) 0.06142(4) 0.0490(9) Uani 1 1 d . . .
S16 S 0.4179(4) -0.1265(3) 0.02196(4) 0.0485(9) Uani 1 1 d . . .
S17 S 1.3901(3) 0.1424(4) 0.16821(4) 0.0480(9) Uani 1 1 d . . .
S18 S 1.3680(3) 0.1087(3) 0.20757(4) 0.0390(7) Uani 1 1 d . . .
S19 S 1.3697(3) 0.0936(3) 0.25097(4) 0.0407(8) Uani 1 1 d . . .
S20 S 1.3952(3) 0.0989(3) 0.29017(4) 0.0424(8) Uani 1 1 d . . .
S21 S 1.1033(3) -0.1226(4) 0.28993(4) 0.0478(9) Uani 1 1 d . . .
S22 S 1.1296(3) -0.0935(3) 0.25060(4) 0.0398(8) Uani 1 1 d . . .
S23 S 1.1340(3) -0.0871(3) 0.20715(4) 0.0372(7) Uani 1 1 d . . .
S24 S 1.1213(3) -0.1028(3) 0.16776(4) 0.0476(9) Uani 1 1 d . . .
S25 S 0.8713(3) -0.8408(3) 0.22831(4) 0.0385(8) Uani 1 1 d . . .
S26 S 0.9037(3) -0.8465(3) 0.18901(4) 0.0449(9) Uani 1 1 d . . .
S27 S 0.6144(3) -0.6245(3) 0.18872(4) 0.0377(7) Uani 1 1 d . . .
S28 S 0.6334(3) -0.6517(3) 0.22816(4) 0.0406(8) Uani 1 1 d . . .
S29 S 0.8688(3) -0.3382(3) 0.22800(4) 0.0381(7) Uani 1 1 d . . .
S30 S 0.8890(3) -0.3493(3) 0.18840(4) 0.0362(7) Uani 1 1 d . . .
S31 S 0.6025(3) -0.1241(3) 0.18942(4) 0.0463(9) Uani 1 1 d . . .
S32 S 0.6333(3) -0.1470(3) 0.22860(4) 0.0392(8) Uani 1 1 d . . .
C1 C 0.7648(12) -0.5209(12) 0.01181(15) 0.042(3) Uani 1 1 d . . .
C2 C 0.7627(13) -0.5233(12) 0.03008(15) 0.045(3) Uani 1 1 d . . .
C3 C 0.8011(11) -0.5798(11) 0.06397(12) 0.027(3) Uani 1 1 d . . .
C4 C 0.7129(12) -0.4728(11) 0.06342(13) 0.030(3) Uani 1 1 d . . .
C5 C 0.8234(14) -0.5540(12) 0.09986(14) 0.049(3) Uani 1 1 d . . .
H5A H 0.8427 -0.5980 0.1113 0.058 Uiso 1 1 calc R . .
H5B H 0.8812 -0.4736 0.0990 0.058 Uiso 1 1 calc R . .
C6 C 0.6673(13) -0.5153(11) 0.09921(14) 0.043(3) Uani 1 1 d . . .
H6A H 0.6376 -0.4807 0.1108 0.052 Uiso 1 1 calc R . .
H6B H 0.6099 -0.5934 0.0967 0.052 Uiso 1 1 calc R . .
C7 C 0.7250(13) -0.4566(12) -0.02141(14) 0.044(3) Uani 1 1 d . . .
C8 C 0.8001(12) -0.5684(11) -0.02234(13) 0.035(3) Uani 1 1 d U . .
C9 C 0.8261(13) -0.5353(12) -0.05888(14) 0.044(3) Uani 1 1 d . . .
H9A H 0.8936 -0.4617 -0.0591 0.053 Uiso 1 1 calc R . .
H9B H 0.8369 -0.5820 -0.0701 0.053 Uiso 1 1 calc R . .
C10 C 0.6814(13) -0.4795(13) -0.05805(15) 0.048(3) Uani 1 1 d . . .
H10A H 0.6138 -0.5525 -0.0566 0.058 Uiso 1 1 calc R . .
H10B H 0.6612 -0.4338 -0.0694 0.058 Uiso 1 1 calc R . .
C11 C 1.0008(12) 0.0012(13) -0.00906(13) 0.042(3) Uani 1 1 d . . .
C12 C 1.0504(13) 0.0562(13) -0.04296(13) 0.043(3) Uani 1 1 d . . .
C13 C 0.9569(12) -0.0451(13) -0.04303(14) 0.039(3) Uani 1 1 d . . .
C14 C 0.9395(17) -0.0139(15) -0.07952(16) 0.075(5) Uani 1 1 d . . .
H14A H 0.9264 -0.0592 -0.0908 0.090 Uiso 1 1 calc R . .
H14B H 0.8751 0.0618 -0.0794 0.090 Uiso 1 1 calc R . .
C15 C 1.0866(15) 0.0373(14) -0.07897(17) 0.059(4) Uani 1 1 d U . .
H15A H 1.1074 0.0845 -0.0902 0.071 Uiso 1 1 calc R . .
H15B H 1.1510 -0.0382 -0.0781 0.071 Uiso 1 1 calc R . .
C16 C 0.5020(12) -0.0010(13) 0.00883(15) 0.044(3) Uani 1 1 d . . .
C17 C 0.5318(11) 0.0601(10) 0.04244(13) 0.028(3) Uani 1 1 d . . .
C18 C 0.4569(11) -0.0591(11) 0.04252(13) 0.031(3) Uani 1 1 d . . .
C19 C 0.4873(17) -0.0673(15) 0.08025(17) 0.071(4) Uani 1 1 d . . .
H19A H 0.4389 -0.0932 0.0914 0.086 Uiso 1 1 calc R . .
H19B H 0.5841 -0.0999 0.0810 0.086 Uiso 1 1 calc R . .
C20 C 0.4910(17) 0.0730(14) 0.07898(18) 0.069(4) Uani 1 1 d . . .
H20A H 0.5303 0.1053 0.0901 0.083 Uiso 1 1 calc R . .
H20B H 0.3934 0.1040 0.0784 0.083 Uiso 1 1 calc R . .
C21 C 1.2503(11) 0.0039(10) 0.23851(13) 0.031(3) Uani 1 1 d . . .
C22 C 1.2516(11) 0.0081(11) 0.21923(13) 0.033(3) Uani 1 1 d . . .
C23 C 1.3075(12) 0.0636(11) 0.18645(14) 0.035(3) Uani 1 1 d U . .
C24 C 1.2022(13) -0.0310(11) 0.18670(13) 0.036(3) Uani 1 1 d . . .
C25 C 1.2704(13) 0.1071(14) 0.15034(18) 0.064(4) Uani 1 1 d . . .
H25A H 1.1837 0.1580 0.1519 0.077 Uiso 1 1 calc R . .
H25B H 1.3133 0.1347 0.1389 0.077 Uiso 1 1 calc R . .
C26 C 1.2337(12) -0.0456(12) 0.14991(15) 0.044(3) Uani 1 1 d . . .
H26A H 1.3216 -0.0962 0.1503 0.053 Uiso 1 1 calc R . .
H26B H 1.1881 -0.0642 0.1386 0.053 Uiso 1 1 calc R . .
C27 C 1.1923(12) -0.0492(11) 0.27189(13) 0.034(3) Uani 1 1 d . . .
C28 C 1.3101(13) 0.0421(11) 0.27182(13) 0.035(3) Uani 1 1 d . . .
C29 C 1.2749(12) 0.0585(11) 0.30827(13) 0.035(3) Uani 1 1 d . . .
H29A H 1.3228 0.0729 0.3196 0.042 Uiso 1 1 calc R . .
H29B H 1.1948 0.1193 0.3077 0.042 Uiso 1 1 calc R . .
C30 C 1.2196(12) -0.0841(11) 0.30815(14) 0.037(3) Uani 1 1 d . . .
H30A H 1.1694 -0.1020 0.3194 0.044 Uiso 1 1 calc R . .
H30B H 1.3003 -0.1443 0.3077 0.044 Uiso 1 1 calc R . .
C31 C 0.7532(11) -0.2446(11) 0.24108(14) 0.033(3) Uani 1 1 d . . .
C32 C 0.6976(12) -0.1951(13) 0.20687(14) 0.041(3) Uani 1 1 d . . .
C33 C 0.8032(12) -0.2793(10) 0.20737(13) 0.031(3) Uani 1 1 d . . .
C34 C 0.7727(16) -0.2932(14) 0.17049(16) 0.066(4) Uani 1 1 d . . .
H34A H 0.8234 -0.3037 0.1592 0.079 Uiso 1 1 calc R . .
H34B H 0.6918 -0.3536 0.1704 0.079 Uiso 1 1 calc R . .
C35 C 0.7202(17) -0.1632(15) 0.17074(18) 0.079(5) Uani 1 1 d . . .
H35A H 0.6695 -0.1463 0.1596 0.095 Uiso 1 1 calc R . .
H35B H 0.8003 -0.1018 0.1709 0.095 Uiso 1 1 calc R . .
C36 C 0.7506(12) -0.7479(11) 0.24042(14) 0.036(3) Uani 1 1 d . . .
C37 C 0.8088(12) -0.7841(11) 0.20745(14) 0.033(3) Uani 1 1 d . . .
C38 C 0.7015(12) -0.6996(10) 0.20737(14) 0.033(3) Uani 1 1 d . . .
C39 C 0.7887(13) -0.8008(11) 0.17083(13) 0.041(3) Uani 1 1 d U . .
H39A H 0.8396 -0.8144 0.1596 0.049 Uiso 1 1 calc R . .
H39B H 0.7080 -0.8614 0.1711 0.049 Uiso 1 1 calc R . .
C40 C 0.7347(12) -0.6630(11) 0.17072(14) 0.040(3) Uani 1 1 d U . .
H40A H 0.6868 -0.6461 0.1594 0.048 Uiso 1 1 calc R . .
H40B H 0.8150 -0.6022 0.1712 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.6196(4) 0.1962(3) 0.12629(5) 0.0613(10) Uani 1 1 d . . .
Cl2 Cl 0.9482(3) 0.1312(4) 0.12491(5) 0.0586(9) Uani 1 1 d . . .
C41 C 0.6815(13) 0.0342(12) 0.12536(15) 0.042(3) Uani 1 1 d . . .
C42 C 0.8277(12) 0.0086(11) 0.12536(13) 0.034(3) Uani 1 1 d . . .
C43 C 0.8729(13) -0.1262(12) 0.12531(13) 0.038(3) Uani 1 1 d U . .
H43A H 0.9694 -0.1457 0.1259 0.045 Uiso 1 1 calc R . .
C44 C 0.780(2) -0.2249(13) 0.12450(17) 0.071(5) Uani 1 1 d . . .
H44A H 0.8103 -0.3130 0.1237 0.085 Uiso 1 1 calc R . .
C45 C 0.6215(17) -0.1932(15) 0.12487(15) 0.064(4) Uani 1 1 d . . .
H45A H 0.5564 -0.2635 0.1249 0.077 Uiso 1 1 calc R . .
C46 C 0.5747(14) -0.0714(13) 0.12516(15) 0.048(3) Uani 1 1 d U . .
H46A H 0.4780 -0.0524 0.1252 0.057 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 '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'
Br Br -0.2901 2.4595 '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
Br3 Co1 Br2 110.73(8) . . ?
Br3 Co1 Br1 109.67(8) . . ?
Br2 Co1 Br1 107.42(7) . . ?
Br3 Co1 Br4 108.65(8) . . ?
Br2 Co1 Br4 109.55(8) . . ?
Br1 Co1 Br4 110.84(8) . . ?
C8 S1 C9 101.8(5) . . ?
C1 S2 C8 96.3(5) . . ?
C2 S3 C3 95.4(5) . . ?
C3 S4 C5 100.8(5) . . ?
C4 S5 C6 98.9(5) . . ?
C2 S6 C4 95.1(5) . . ?
C7 S7 C1 95.1(5) . . ?
C7 S8 C10 101.6(6) . . ?
C11 S9 C12 94.6(6) . . ?
C12 S10 C15 100.6(6) . . ?
C13 S11 C14 101.3(6) . . ?
C11 S12 C13 96.5(6) . . ?
C16 S13 C17 96.0(5) . . ?
C17 S14 C20 101.7(6) . . ?
C18 S15 C19 103.2(6) . . ?
C18 S16 C16 96.2(6) . . ?
C23 S17 C25 101.9(6) . . ?
C22 S18 C23 94.8(5) . . ?
C21 S19 C28 97.2(5) . . ?
C28 S20 C29 103.4(6) . . ?
C27 S21 C30 101.4(5) . . ?
C21 S22 C27 95.5(5) . . ?
C24 S23 C22 92.9(5) . . ?
C24 S24 C26 102.0(5) . . ?
C36 S25 C37 93.9(5) . . ?
C37 S26 C39 101.0(5) . . ?
C38 S27 C40 101.3(5) . . ?
C36 S28 C38 94.3(5) . . ?
C31 S29 C33 95.1(5) . . ?
C33 S30 C34 100.8(5) . . ?
C32 S31 C35 99.5(5) . . ?
C31 S32 C32 96.0(5) . . ?
C2 C1 S2 124.7(9) . . ?
C2 C1 S7 121.8(9) . . ?
S2 C1 S7 113.5(6) . . ?
C1 C2 S3 122.1(9) . . ?
C1 C2 S6 121.2(9) . . ?
S3 C2 S6 116.7(7) . . ?
C4 C3 S4 129.8(8) . . ?
C4 C3 S3 115.2(7) . . ?
S4 C3 S3 114.9(6) . . ?
C3 C4 S5 127.6(8) . . ?
C3 C4 S6 117.3(8) . . ?
S5 C4 S6 115.0(6) . . ?
C6 C5 S4 112.2(8) . . ?
C6 C5 H5A 109.2 . . ?
S4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
S4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 S5 109.2(8) . . ?
C5 C6 H6A 109.8 . . ?
S5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
S5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 S7 119.9(8) . . ?
C8 C7 S8 125.8(8) . . ?
S7 C7 S8 114.1(6) . . ?
C7 C8 S1 130.5(8) . . ?
C7 C8 S2 115.0(8) . . ?
S1 C8 S2 114.0(6) . . ?
C10 C9 S1 115.4(8) . . ?
C10 C9 H9A 108.4 . . ?
S1 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
S1 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 S8 113.4(8) . . ?
C9 C10 H10A 108.9 . . ?
S8 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
S8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C11 S9 122.0(14) 3_755 . ?
C11 C11 S12 123.3(14) 3_755 . ?
S9 C11 S12 114.8(6) . . ?
C13 C12 S10 129.4(9) . . ?
C13 C12 S9 117.6(8) . . ?
S10 C12 S9 112.8(8) . . ?
C12 C13 S11 128.0(8) . . ?
C12 C13 S12 116.5(9) . . ?
S11 C13 S12 115.4(7) . . ?
C15 C14 S11 115.2(10) . . ?
C15 C14 H14A 108.5 . . ?
S11 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
S11 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 S10 114.4(10) . . ?
C14 C15 H15A 108.7 . . ?
S10 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
S10 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C16 S13 123.4(15) 3_655 . ?
C16 C16 S16 122.3(14) 3_655 . ?
S13 C16 S16 114.0(6) . . ?
C18 C17 S14 128.3(8) . . ?
C18 C17 S13 116.5(7) . . ?
S14 C17 S13 115.2(6) . . ?
C17 C18 S16 117.3(8) . . ?
C17 C18 S15 126.8(8) . . ?
S16 C18 S15 115.9(7) . . ?
C20 C19 S15 115.3(10) . . ?
C20 C19 H19A 108.5 . . ?
S15 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
S15 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 S14 119.7(10) . . ?
C19 C20 H20A 107.4 . . ?
S14 C20 H20A 107.4 . . ?
C19 C20 H20B 107.4 . . ?
S14 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
C22 C21 S19 122.1(8) . . ?
C22 C21 S22 121.7(8) . . ?
S19 C21 S22 116.2(6) . . ?
C21 C22 S18 120.9(8) . . ?
C21 C22 S23 120.9(8) . . ?
S18 C22 S23 118.1(6) . . ?
C24 C23 S17 129.3(9) . . ?
C24 C23 S18 114.9(8) . . ?
S17 C23 S18 115.8(7) . . ?
C23 C24 S23 119.2(8) . . ?
C23 C24 S24 126.5(8) . . ?
S23 C24 S24 114.3(7) . . ?
C26 C25 S17 111.2(8) . . ?
C26 C25 H25A 109.4 . . ?
S17 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
S17 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 S24 114.4(8) . . ?
C25 C26 H26A 108.7 . . ?
S24 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
S24 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 S21 129.2(8) . . ?
C28 C27 S22 115.7(8) . . ?
S21 C27 S22 115.1(7) . . ?
C27 C28 S20 126.2(8) . . ?
C27 C28 S19 115.4(8) . . ?
S20 C28 S19 118.4(7) . . ?
C30 C29 S20 114.0(7) . . ?
C30 C29 H29A 108.8 . . ?
S20 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
S20 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 S21 115.5(7) . . ?
C29 C30 H30A 108.4 . . ?
S21 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
S21 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C31 S29 123.1(11) 4_645 . ?
C31 C31 S32 122.5(11) 4_645 . ?
S29 C31 S32 114.1(6) . . ?
C33 C32 S31 132.8(8) . . ?
C33 C32 S32 114.3(8) . . ?
S31 C32 S32 112.9(6) . . ?
C32 C33 S29 120.4(8) . . ?
C32 C33 S30 125.8(8) . . ?
S29 C33 S30 113.7(6) . . ?
C35 C34 S30 119.0(10) . . ?
C35 C34 H34A 107.6 . . ?
S30 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
S30 C34 H34B 107.6 . . ?
H34A C34 H34B 107.0 . . ?
C34 C35 S31 116.1(10) . . ?
C34 C35 H35A 108.3 . . ?
S31 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
S31 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36 C36 S25 121.0(12) 4_635 . ?
C36 C36 S28 122.3(12) 4_635 . ?
S25 C36 S28 116.6(6) . . ?
C38 C37 S25 117.8(8) . . ?
C38 C37 S26 128.4(8) . . ?
S25 C37 S26 113.9(6) . . ?
C37 C38 S28 117.4(8) . . ?
C37 C38 S27 128.8(8) . . ?
S28 C38 S27 113.8(6) . . ?
C40 C39 S26 116.3(8) . . ?
C40 C39 H39A 108.2 . . ?
S26 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
S26 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 S27 115.4(8) . . ?
C39 C40 H40A 108.4 . . ?
S27 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
S27 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C46 123.0(11) . . ?
C42 C41 Cl1 120.4(9) . . ?
C46 C41 Cl1 116.6(9) . . ?
C41 C42 C43 118.2(11) . . ?
C41 C42 Cl2 122.2(9) . . ?
C43 C42 Cl2 119.6(9) . . ?
C44 C43 C42 120.7(12) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C45 119.5(12) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C46 C45 C44 122.0(14) . . ?
C46 C45 H45A 119.0 . . ?
C44 C45 H45A 119.0 . . ?
C45 C46 C41 116.5(13) . . ?
C45 C46 H46A 121.8 . . ?
C41 C46 H46A 121.8 . . ?
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
Co1 Br3 2.411(2) . ?
Co1 Br2 2.412(2) . ?
Co1 Br1 2.422(2) . ?
Co1 Br4 2.430(2) . ?
S1 C8 1.729(11) . ?
S1 C9 1.796(12) . ?
S2 C1 1.742(12) . ?
S2 C8 1.758(10) . ?
S3 C2 1.721(12) . ?
S3 C3 1.788(10) . ?
S4 C3 1.706(11) . ?
S4 C5 1.788(11) . ?
S5 C4 1.735(11) . ?
S5 C6 1.833(11) . ?
S6 C2 1.723(12) . ?
S6 C4 1.767(10) . ?
S7 C7 1.716(11) . ?
S7 C1 1.763(12) . ?
S8 C7 1.773(11) . ?
S8 C10 1.798(11) . ?
S9 C11 1.757(13) . ?
S9 C12 1.786(11) . ?
S10 C12 1.718(12) . ?
S10 C15 1.793(13) . ?
S11 C13 1.726(13) . ?
S11 C14 1.799(13) . ?
S12 C11 1.743(13) . ?
S12 C13 1.752(11) . ?
S13 C16 1.759(13) . ?
S13 C17 1.738(10) . ?
S14 C17 1.749(10) . ?
S14 C20 1.786(15) . ?
S15 C18 1.746(11) . ?
S15 C19 1.848(13) . ?
S16 C18 1.721(10) . ?
S16 C16 1.755(13) . ?
S17 C23 1.731(11) . ?
S17 C25 1.787(12) . ?
S18 C22 1.703(11) . ?
S18 C23 1.740(11) . ?
S19 C21 1.722(11) . ?
S19 C28 1.711(11) . ?
S20 C28 1.692(11) . ?
S20 C29 1.788(10) . ?
S21 C27 1.724(11) . ?
S21 C30 1.794(11) . ?
S22 C21 1.727(11) . ?
S22 C27 1.755(11) . ?
S23 C24 1.726(11) . ?
S23 C22 1.726(11) . ?
S24 C24 1.767(11) . ?
S24 C26 1.773(12) . ?
S25 C36 1.726(11) . ?
S25 C37 1.746(10) . ?
S26 C37 1.753(11) . ?
S26 C39 1.789(11) . ?
S27 C38 1.769(11) . ?
S27 C40 1.791(11) . ?
S28 C36 1.719(12) . ?
S28 C38 1.742(11) . ?
S29 C31 1.739(11) . ?
S29 C33 1.748(10) . ?
S30 C33 1.773(11) . ?
S30 C34 1.810(13) . ?
S31 C32 1.723(11) . ?
S31 C35 1.816(13) . ?
S32 C31 1.751(11) . ?
S32 C32 1.793(10) . ?
C1 C2 1.356(15) . ?
C3 C4 1.355(14) . ?
C5 C6 1.519(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.326(15) . ?
C9 C10 1.474(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.345(19) 3_755 ?
C12 C13 1.339(16) . ?
C14 C15 1.475(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C16 1.31(2) 3_655 ?
C17 C18 1.382(14) . ?
C19 C20 1.404(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.431(13) . ?
C23 C24 1.366(15) . ?
C25 C26 1.563(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.433(15) . ?
C29 C30 1.515(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C31 1.33(2) 4_645 ?
C32 C33 1.303(14) . ?
C34 C35 1.390(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C36 1.42(2) 4_635 ?
C37 C38 1.316(14) . ?
C39 C40 1.468(14) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
Cl1 C41 1.723(12) . ?
Cl2 C42 1.665(11) . ?
C41 C42 1.399(15) . ?
C41 C46 1.455(16) . ?
C42 C43 1.413(15) . ?
C43 C44 1.320(18) . ?
C43 H43A 0.9300 . ?
C44 C45 1.52(2) . ?
C44 H44A 0.9300 . ?
C45 C46 1.295(17) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
