#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/91/4319107.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_4319107
loop_
_publ_author_name
'Ho-Chol Chang'
'Hitoshi Miyasaka'
'Susumu Kitagawa'
_publ_section_title
;
 New Molecular Assemblies of Redox Isomers, [CrIII(X4SQ)3-n (X4Cat)n]-n(X
 = Cl and Br; n = 0, 1, and 2), with Metallocenium Cations, [MIIICp2]+ (M
 = Co and Fe): X-ray Crystal Structures and Physical Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              146
_journal_page_last               156
_journal_paper_doi               10.1021/ic0003832
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C38 H20 Br12 Co2 Cr O6'
_chemical_formula_weight         1701.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 110.4321(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.472(1)
_cell_length_b                   20.5443(5)
_cell_length_c                   17.6961(3)
_cell_measurement_reflns_used    4
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_volume                     4589.7(4)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9920
_diffrn_measured_fraction_theta_max 0.9920
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34917
_diffrn_reflns_theta_full        27.17
_diffrn_reflns_theta_max         27.17
_exptl_absorpt_coefficient_mu    11.470
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.379
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     494
_refine_ls_number_reflns         4266
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.0084
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                4266
_reflns_number_total             10125
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            ic0003832_2.cif
_cod_data_source_block           (CoIIICp2)2[CrIII(Br4SQ)(Br4Cat)2](2)
_cod_original_cell_volume        4589.8(5)
_cod_original_formula_sum        'C38 H20 Br12 Co2 Cr O6 '
_cod_database_code               4319107
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br(1) Br 0.63887(8) 0.10676(5) -0.02449(6) 0.0569(3) Uani 1.00 d . . .
Br(2) Br 0.53736(9) 0.24885(5) -0.09974(6) 0.0621(3) Uani 1.00 d . . .
Br(3) Br 0.4297(1) 0.34189(6) 0.00320(8) 0.0911(5) Uani 1.00 d . . .
Br(4) Br 0.4139(1) 0.28660(6) 0.17540(7) 0.0712(4) Uani 1.00 d . . .
Br(5) Br 0.22458(8) -0.03515(6) 0.16192(6) 0.0622(3) Uani 1.00 d . . .
Br(6) Br 0.2517(1) -0.18869(6) 0.22706(8) 0.0821(4) Uani 1.00 d . . .
Br(7) Br 0.4914(1) -0.24803(6) 0.31921(7) 0.0862(4) Uani 1.00 d . . .
Br(8) Br 0.70074(9) -0.15777(6) 0.32892(7) 0.0753(4) Uani 1.00 d . . .
Br(9) Br 0.60134(9) 0.07301(7) 0.52542(6) 0.0826(4) Uani 1.00 d . . .
Br(10) Br 0.8527(1) 0.08833(7) 0.64504(6) 0.0830(4) Uani 1.00 d . . .
Br(11) Br 1.04041(8) 0.09462(6) 0.56515(7) 0.0758(4) Uani 1.00 d . . .
Br(12) Br 0.97079(8) 0.09570(6) 0.36540(7) 0.0712(4) Uani 1.00 d . . .
Co(1) Co 0.78560(10) -0.07222(6) 0.09855(7) 0.0451(4) Uani 1.00 d . . .
Co(2) Co 0.2627(1) 0.16838(7) 0.34503(10) 0.0703(5) Uani 1.00 d . . .
Cr(1) Cr 0.5839(1) 0.06695(7) 0.23866(8) 0.0394(4) Uani 1.00 d . . .
O(1) O 0.5974(5) 0.0787(3) 0.1332(3) 0.043(2) Uani 1.00 d . . .
O(2) O 0.5232(5) 0.1541(3) 0.2175(3) 0.045(2) Uani 1.00 d . . .
O(3) O 0.4434(4) 0.0277(3) 0.1993(3) 0.040(2) Uani 1.00 d . . .
O(4) O 0.6286(4) -0.0227(3) 0.2576(3) 0.043(2) Uani 1.00 d . . .
O(5) O 0.5851(4) 0.0732(3) 0.3483(3) 0.045(2) Uani 1.00 d . . .
O(6) O 0.7316(4) 0.0915(3) 0.2874(3) 0.047(2) Uani 1.00 d . . .
C(1) C 0.5693(6) 0.1380(4) 0.1031(5) 0.036(2) Uani 1.00 d . . .
C(2) C 0.5774(6) 0.1614(4) 0.0323(5) 0.038(3) Uani 1.00 d . . .
C(3) C 0.5353(7) 0.2224(4) 0.0022(5) 0.041(3) Uani 1.00 d . . .
C(4) C 0.4894(7) 0.2602(4) 0.0437(5) 0.047(3) Uani 1.00 d . . .
C(5) C 0.4838(7) 0.2389(4) 0.1172(5) 0.042(3) Uani 1.00 d . . .
C(6) C 0.5250(6) 0.1775(4) 0.1484(5) 0.039(3) Uani 1.00 d . . .
C(7) C 0.4472(7) -0.0334(5) 0.2239(5) 0.037(3) Uani 1.00 d . . .
C(8) C 0.3593(7) -0.0717(5) 0.2150(5) 0.047(3) Uani 1.00 d . . .
C(9) C 0.3713(8) -0.1356(5) 0.2419(5) 0.052(3) Uani 1.00 d . . .
C(10) C 0.4724(9) -0.1622(5) 0.2782(5) 0.055(3) Uani 1.00 d . . .
C(11) C 0.5614(7) -0.1254(5) 0.2848(5) 0.050(3) Uani 1.00 d . . .
C(12) C 0.5505(7) -0.0606(4) 0.2579(5) 0.042(3) Uani 1.00 d . . .
C(13) C 0.6826(7) 0.0773(4) 0.3992(5) 0.038(3) Uani 1.00 d . . .
C(14) C 0.7118(7) 0.0786(4) 0.4830(5) 0.044(3) Uani 1.00 d . . .
C(15) C 0.8165(8) 0.0843(5) 0.5328(5) 0.050(3) Uani 1.00 d . . .
C(16) C 0.8969(7) 0.0883(4) 0.4989(5) 0.048(3) Uani 1.00 d . . .
C(17) C 0.8692(7) 0.0884(4) 0.4159(5) 0.046(3) Uani 1.00 d . . .
C(18) C 0.7635(7) 0.0847(4) 0.3659(5) 0.039(3) Uani 1.00 d . . .
C(19) C 0.8399(9) 0.0121(6) 0.1560(10) 0.080(4) Uani 1.00 d . . .
C(20) C 0.892(1) -0.0026(9) 0.1017(8) 0.099(5) Uani 1.00 d . . .
C(21) C 0.943(1) -0.064(1) 0.130(1) 0.113(7) Uani 1.00 d . . .
C(22) C 0.918(1) -0.0813(7) 0.194(1) 0.103(5) Uani 1.00 d . . .
C(23) C 0.857(1) -0.0361(8) 0.2090(7) 0.083(5) Uani 1.00 d . . .
C(24) C 0.6277(8) -0.0626(5) 0.0462(8) 0.071(4) Uani 1.00 d . . .
C(25) C 0.6711(9) -0.0759(6) -0.0133(6) 0.072(4) Uani 1.00 d . . .
C(26) C 0.7244(9) -0.1354(6) 0.0061(7) 0.068(4) Uani 1.00 d . . .
C(27) C 0.7130(8) -0.1599(5) 0.0745(7) 0.062(3) Uani 1.00 d . . .
C(28) C 0.6523(8) -0.1138(6) 0.1000(6) 0.065(4) Uani 1.00 d . . .
C(29) C 0.212(1) 0.1410(8) 0.2281(8) 0.107(6) Uani 1.00 d . . .
C(30) C 0.320(1) 0.1290(7) 0.2636(10) 0.099(6) Uani 1.00 d . . .
C(31) C 0.332(1) 0.0863(7) 0.3285(10) 0.099(6) Uani 1.00 d . . .
C(32) C 0.232(1) 0.0719(7) 0.330(1) 0.112(6) Uani 1.00 d . . .
C(33) C 0.160(1) 0.1068(9) 0.270(1) 0.105(6) Uani 1.00 d . . .
C(34) C 0.277(1) 0.2653(6) 0.3500(8) 0.1365 Uiso 1.00 d . . .
C(35) C 0.3656(9) 0.2354(7) 0.4066(10) 0.1365 Uiso 1.00 d . . .
C(36) C 0.330(1) 0.1988(7) 0.4589(7) 0.1365 Uiso 1.00 d . . .
C(37) C 0.220(1) 0.2060(7) 0.4347(9) 0.1365 Uiso 1.00 d . . .
C(38) C 0.1876(9) 0.2471(7) 0.3674(9) 0.1365 Uiso 1.00 d . . .
H(1) H 0.7974 0.0517 0.1530 0.0944 Uiso 1.00 calc . . .
H(2) H 0.8920 0.0218 0.0546 0.1187 Uiso 1.00 calc . . .
H(3) H 0.9873 -0.0880 0.1080 0.1209 Uiso 1.00 calc . . .
H(4) H 0.9378 -0.1216 0.2270 0.1199 Uiso 1.00 calc . . .
H(5) H 0.8269 -0.0358 0.2521 0.0975 Uiso 1.00 calc . . .
H(6) H 0.5878 -0.0240 0.0511 0.0844 Uiso 1.00 calc . . .
H(7) H 0.6645 -0.0484 -0.0586 0.0856 Uiso 1.00 calc . . .
H(8) H 0.7620 -0.1562 -0.0255 0.0862 Uiso 1.00 calc . . .
H(9) H 0.7413 -0.2008 0.1011 0.0795 Uiso 1.00 calc . . .
H(10) H 0.6312 -0.1181 0.1478 0.0786 Uiso 1.00 calc . . .
H(11) H 0.1800 0.1694 0.1793 0.1252 Uiso 1.00 calc . . .
H(12) H 0.3791 0.1461 0.2508 0.1108 Uiso 1.00 calc . . .
H(13) H 0.3985 0.0696 0.3651 0.1121 Uiso 1.00 calc . . .
H(14) H 0.2132 0.0411 0.3658 0.1290 Uiso 1.00 calc . . .
H(15) H 0.0844 0.1089 0.2588 0.1177 Uiso 1.00 calc . . .
H(16) H 0.2669 0.2933 0.3038 0.1600 Uiso 1.00 calc . . .
H(17) H 0.4322 0.2432 0.4019 0.1600 Uiso 1.00 calc . . .
H(18) H 0.3800 0.1762 0.5011 0.1600 Uiso 1.00 calc . . .
H(19) H 0.1824 0.1850 0.4644 0.1600 Uiso 1.00 calc . . .
H(20) H 0.1125 0.2573 0.3424 0.1600 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.349 0.972
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
Cr Cr 0.321 0.624
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
Br Br -0.290 2.459
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
O O 0.011 0.006
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
C C 0.003 0.002
;International Tables for Crystallography

(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)

;
H H 0.000 0.000
;International Tables for Crystallography

(1992, Vol. C, Table 6.1.1.2)

;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(19) Co(1) C(20) 40.8(7) . 1_555 1_555 yes
C(19) Co(1) C(21) 67.7(7) . 1_555 1_555 yes
C(19) Co(1) C(22) 65.9(5) . 1_555 1_555 yes
C(19) Co(1) C(23) 38.7(6) . 1_555 1_555 yes
C(19) Co(1) C(24) 106.7(5) . 1_555 1_555 yes
C(19) Co(1) C(25) 122.7(5) . 1_555 1_555 yes
C(19) Co(1) C(26) 159.0(6) . 1_555 1_555 yes
C(19) Co(1) C(27) 159.5(6) . 1_555 1_555 yes
C(19) Co(1) C(28) 122.1(6) . 1_555 1_555 yes
C(20) Co(1) C(21) 41.8(8) . 1_555 1_555 yes
C(20) Co(1) C(22) 68.1(6) . 1_555 1_555 yes
C(20) Co(1) C(23) 67.1(6) . 1_555 1_555 yes
C(20) Co(1) C(24) 124.8(6) . 1_555 1_555 yes
C(20) Co(1) C(25) 110.0(5) . 1_555 1_555 yes
C(20) Co(1) C(26) 124.3(6) . 1_555 1_555 yes
C(20) Co(1) C(27) 158.0(7) . 1_555 1_555 yes
C(20) Co(1) C(28) 159.8(6) . 1_555 1_555 yes
C(21) Co(1) C(22) 39.6(9) . 1_555 1_555 yes
C(21) Co(1) C(23) 66.0(9) . 1_555 1_555 yes
C(21) Co(1) C(24) 164.8(8) . 1_555 1_555 yes
C(21) Co(1) C(25) 129.7(8) . 1_555 1_555 yes
C(21) Co(1) C(26) 111.9(8) . 1_555 1_555 yes
C(21) Co(1) C(27) 121.7(7) . 1_555 1_555 yes
C(21) Co(1) C(28) 154.8(7) . 1_555 1_555 yes
C(22) Co(1) C(23) 38.5(7) . 1_555 1_555 yes
C(22) Co(1) C(24) 152.6(7) . 1_555 1_555 yes
C(22) Co(1) C(25) 165.8(7) . 1_555 1_555 yes
C(22) Co(1) C(26) 128.2(6) . 1_555 1_555 yes
C(22) Co(1) C(27) 108.6(5) . 1_555 1_555 yes
C(22) Co(1) C(28) 119.3(6) . 1_555 1_555 yes
C(23) Co(1) C(24) 119.2(6) . 1_555 1_555 yes
C(23) Co(1) C(25) 155.0(6) . 1_555 1_555 yes
C(23) Co(1) C(26) 162.0(6) . 1_555 1_555 yes
C(23) Co(1) C(27) 124.8(6) . 1_555 1_555 yes
C(23) Co(1) C(28) 106.1(6) . 1_555 1_555 yes
C(24) Co(1) C(25) 40.3(6) . 1_555 1_555 yes
C(24) Co(1) C(26) 67.9(5) . 1_555 1_555 yes
C(24) Co(1) C(27) 68.6(4) . 1_555 1_555 yes
C(24) Co(1) C(28) 40.2(5) . 1_555 1_555 yes
C(25) Co(1) C(26) 40.2(5) . 1_555 1_555 yes
C(25) Co(1) C(27) 67.5(5) . 1_555 1_555 yes
C(25) Co(1) C(28) 67.5(5) . 1_555 1_555 yes
C(26) Co(1) C(27) 39.5(5) . 1_555 1_555 yes
C(26) Co(1) C(28) 67.8(5) . 1_555 1_555 yes
C(27) Co(1) C(28) 41.5(5) . 1_555 1_555 yes
C(29) Co(2) C(30) 40.3(7) . 1_555 1_555 yes
C(29) Co(2) C(31) 67.8(6) . 1_555 1_555 yes
C(29) Co(2) C(32) 67.1(7) . 1_555 1_555 yes
C(29) Co(2) C(33) 40.0(8) . 1_555 1_555 yes
C(29) Co(2) C(44) 109.4(6) . 1_555 1_555 yes
C(29) Co(2) C(40) 114.4(6) . 1_555 1_555 yes
C(29) Co(2) C(47) 145.2(6) . 1_555 1_555 yes
C(29) Co(2) C(48) 173.4(7) . 1_555 1_555 yes
C(29) Co(2) C(49) 133.6(7) . 1_555 1_555 yes
C(30) Co(2) C(31) 40.9(7) . 1_555 1_555 yes
C(30) Co(2) C(32) 67.9(8) . 1_555 1_555 yes
C(30) Co(2) C(33) 67.7(7) . 1_555 1_555 yes
C(30) Co(2) C(44) 111.4(6) . 1_555 1_555 yes
C(30) Co(2) C(40) 142.5(6) . 1_555 1_555 yes
C(30) Co(2) C(47) 174.5(5) . 1_555 1_555 yes
C(30) Co(2) C(48) 133.9(6) . 1_555 1_555 yes
C(30) Co(2) C(49) 107.6(6) . 1_555 1_555 yes
C(31) Co(2) C(32) 40.4(8) . 1_555 1_555 yes
C(31) Co(2) C(33) 67.6(6) . 1_555 1_555 yes
C(31) Co(2) C(44) 141.9(7) . 1_555 1_555 yes
C(31) Co(2) C(40) 176.5(7) . 1_555 1_555 yes
C(31) Co(2) C(47) 136.1(6) . 1_555 1_555 yes
C(31) Co(2) C(48) 109.6(5) . 1_555 1_555 yes
C(31) Co(2) C(49) 112.1(5) . 1_555 1_555 yes
C(32) Co(2) C(33) 39.7(7) . 1_555 1_555 yes
C(32) Co(2) C(44) 175.5(5) . 1_555 1_555 yes
C(32) Co(2) C(40) 137.4(7) . 1_555 1_555 yes
C(32) Co(2) C(47) 112.6(7) . 1_555 1_555 yes
C(32) Co(2) C(48) 115.2(6) . 1_555 1_555 yes
C(32) Co(2) C(49) 143.7(6) . 1_555 1_555 yes
C(33) Co(2) C(44) 135.8(6) . 1_555 1_555 yes
C(33) Co(2) C(40) 112.2(6) . 1_555 1_555 yes
C(33) Co(2) C(47) 116.4(7) . 1_555 1_555 yes
C(33) Co(2) C(48) 145.5(7) . 1_555 1_555 yes
C(33) Co(2) C(49) 173.7(7) . 1_555 1_555 yes
C(44) Co(2) C(40) 40.7(6) . 1_555 1_555 yes
C(44) Co(2) C(47) 68.5(6) . 1_555 1_555 yes
C(44) Co(2) C(48) 68.6(5) . 1_555 1_555 yes
C(44) Co(2) C(49) 40.8(5) . 1_555 1_555 yes
C(40) Co(2) C(47) 40.6(5) . 1_555 1_555 yes
C(40) Co(2) C(48) 68.5(5) . 1_555 1_555 yes
C(40) Co(2) C(49) 68.6(4) . 1_555 1_555 yes
C(47) Co(2) C(48) 40.7(5) . 1_555 1_555 yes
C(47) Co(2) C(49) 68.6(5) . 1_555 1_555 yes
C(48) Co(2) C(49) 40.8(6) . 1_555 1_555 yes
O(1) Cr(1) O(2) 82.9(3) . 1_555 1_555 yes
O(1) Cr(1) O(3) 96.5(2) . 1_555 1_555 yes
O(1) Cr(1) O(4) 99.0(3) . 1_555 1_555 yes
O(1) Cr(1) O(5) 167.8(3) . 1_555 1_555 yes
O(1) Cr(1) O(6) 88.3(3) . 1_555 1_555 yes
O(2) Cr(1) O(3) 91.3(2) . 1_555 1_555 yes
O(2) Cr(1) O(4) 173.8(3) . 1_555 1_555 yes
O(2) Cr(1) O(5) 89.3(3) . 1_555 1_555 yes
O(2) Cr(1) O(6) 98.2(3) . 1_555 1_555 yes
O(3) Cr(1) O(4) 82.6(2) . 1_555 1_555 yes
O(3) Cr(1) O(5) 93.0(2) . 1_555 1_555 yes
O(3) Cr(1) O(6) 169.9(3) . 1_555 1_555 yes
O(4) Cr(1) O(5) 89.8(3) . 1_555 1_555 yes
O(4) Cr(1) O(6) 87.8(2) . 1_555 1_555 yes
O(5) Cr(1) O(6) 83.6(2) . 1_555 1_555 yes
Cr(1) O(1) C(1) 112.8(5) . 1_555 1_555 yes
Cr(1) O(2) C(6) 111.7(6) . 1_555 1_555 yes
Cr(1) O(3) C(7) 110.8(5) . 1_555 1_555 yes
Cr(1) O(4) C(12) 111.4(6) . 1_555 1_555 yes
Cr(1) O(5) C(13) 110.4(6) . 1_555 1_555 yes
Cr(1) O(6) C(18) 110.5(6) . 1_555 1_555 yes
O(1) C(1) C(2) 125.5(8) . 1_555 1_555 yes
O(1) C(1) C(6) 114.6(8) . 1_555 1_555 yes
C(2) C(1) C(6) 119.8(8) . 1_555 1_555 yes
Br(1) C(2) C(1) 117.7(6) . 1_555 1_555 yes
Br(1) C(2) C(3) 121.7(7) . 1_555 1_555 yes
C(1) C(2) C(3) 120.5(9) . 1_555 1_555 yes
Br(2) C(3) C(2) 118.7(7) . 1_555 1_555 yes
Br(2) C(3) C(4) 120.8(6) . 1_555 1_555 yes
C(2) C(3) C(4) 120.4(9) . 1_555 1_555 yes
Br(3) C(4) C(3) 121.1(7) . 1_555 1_555 yes
Br(3) C(4) C(5) 118.4(7) . 1_555 1_555 yes
C(3) C(4) C(5) 120.5(8) . 1_555 1_555 yes
Br(4) C(5) C(4) 122.9(7) . 1_555 1_555 yes
Br(4) C(5) C(6) 116.9(7) . 1_555 1_555 yes
C(4) C(5) C(6) 120.1(9) . 1_555 1_555 yes
O(2) C(6) C(1) 117.7(7) . 1_555 1_555 yes
O(2) C(6) C(5) 123.7(9) . 1_555 1_555 yes
C(1) C(6) C(5) 118.6(8) . 1_555 1_555 yes
O(3) C(7) C(8) 124.6(7) . 1_555 1_555 yes
O(3) C(7) C(12) 115.5(8) . 1_555 1_555 yes
C(8) C(7) C(12) 119.8(8) . 1_555 1_555 yes
Br(5) C(8) C(7) 117.9(7) . 1_555 1_555 yes
Br(5) C(8) C(9) 121.7(7) . 1_555 1_555 yes
C(7) C(8) C(9) 120.4(8) . 1_555 1_555 yes
Br(6) C(9) C(8) 120.5(7) . 1_555 1_555 yes
Br(6) C(9) C(10) 119.0(8) . 1_555 1_555 yes
C(8) C(9) C(10) 120.4(10) . 1_555 1_555 yes
Br(7) C(10) C(9) 121.4(8) . 1_555 1_555 yes
Br(7) C(10) C(11) 118.6(8) . 1_555 1_555 yes
C(9) C(10) C(11) 120.0(9) . 1_555 1_555 yes
Br(8) C(11) C(10) 123.3(7) . 1_555 1_555 yes
Br(8) C(11) C(12) 116.5(7) . 1_555 1_555 yes
C(10) C(11) C(12) 120.2(9) . 1_555 1_555 yes
O(4) C(12) C(7) 115.6(8) . 1_555 1_555 yes
O(4) C(12) C(11) 125.2(8) . 1_555 1_555 yes
C(7) C(12) C(11) 119.1(9) . 1_555 1_555 yes
O(5) C(13) C(14) 125.1(9) . 1_555 1_555 yes
O(5) C(13) C(18) 117.0(7) . 1_555 1_555 yes
C(14) C(13) C(18) 117.8(7) . 1_555 1_555 yes
Br(9) C(14) C(13) 116.9(6) . 1_555 1_555 yes
Br(9) C(14) C(15) 121.4(7) . 1_555 1_555 yes
C(13) C(14) C(15) 121.7(10) . 1_555 1_555 yes
Br(10) C(15) C(14) 120.6(8) . 1_555 1_555 yes
Br(10) C(15) C(16) 119.5(6) . 1_555 1_555 yes
C(14) C(15) C(16) 119.8(8) . 1_555 1_555 yes
Br(11) C(16) C(15) 120.9(6) . 1_555 1_555 yes
Br(11) C(16) C(17) 119.9(8) . 1_555 1_555 yes
C(15) C(16) C(17) 119.3(8) . 1_555 1_555 yes
Br(12) C(17) C(16) 122.2(7) . 1_555 1_555 yes
Br(12) C(17) C(18) 117.0(7) . 1_555 1_555 yes
C(16) C(17) C(18) 120.8(9) . 1_555 1_555 yes
O(6) C(18) C(13) 115.9(7) . 1_555 1_555 yes
O(6) C(18) C(17) 123.6(9) . 1_555 1_555 yes
C(13) C(18) C(17) 120.4(8) . 1_555 1_555 yes
Co(1) C(19) C(20) 69.5(9) . 1_555 1_555 yes
Co(1) C(19) C(23) 70.0(8) . 1_555 1_555 yes
C(20) C(19) C(23) 108(1) . 1_555 1_555 yes
Co(1) C(20) C(19) 69.7(9) . 1_555 1_555 yes
Co(1) C(20) C(21) 68.7(10) . 1_555 1_555 yes
C(19) C(20) C(21) 104(1) . 1_555 1_555 yes
Co(1) C(21) C(20) 69.5(9) . 1_555 1_555 yes
Co(1) C(21) C(22) 69.9(10) . 1_555 1_555 yes
C(20) C(21) C(22) 107(1) . 1_555 1_555 yes
Co(1) C(22) C(21) 70.5(9) . 1_555 1_555 yes
Co(1) C(22) C(23) 70.9(8) . 1_555 1_555 yes
C(21) C(22) C(23) 109(1) . 1_555 1_555 yes
Co(1) C(23) C(19) 71.3(8) . 1_555 1_555 yes
Co(1) C(23) C(22) 70.5(9) . 1_555 1_555 yes
C(19) C(23) C(22) 110(1) . 1_555 1_555 yes
Co(1) C(24) C(25) 71.0(6) . 1_555 1_555 yes
Co(1) C(24) C(28) 69.3(6) . 1_555 1_555 yes
C(25) C(24) C(28) 107(1) . 1_555 1_555 yes
Co(1) C(25) C(24) 68.7(6) . 1_555 1_555 yes
Co(1) C(25) C(26) 69.2(6) . 1_555 1_555 yes
C(24) C(25) C(26) 107(1) . 1_555 1_555 yes
Co(1) C(26) C(25) 70.6(7) . 1_555 1_555 yes
Co(1) C(26) C(27) 70.1(6) . 1_555 1_555 yes
C(25) C(26) C(27) 109(1) . 1_555 1_555 yes
Co(1) C(27) C(26) 70.3(7) . 1_555 1_555 yes
Co(1) C(27) C(28) 68.3(6) . 1_555 1_555 yes
C(26) C(27) C(28) 106.8(10) . 1_555 1_555 yes
Co(1) C(28) C(24) 70.5(7) . 1_555 1_555 yes
Co(1) C(28) C(27) 70.2(7) . 1_555 1_555 yes
C(24) C(28) C(27) 108(1) . 1_555 1_555 yes
Co(2) C(29) C(30) 70.3(9) . 1_555 1_555 yes
Co(2) C(29) C(33) 69.1(9) . 1_555 1_555 yes
C(30) C(29) C(33) 108(1) . 1_555 1_555 yes
Co(2) C(30) C(29) 69(1) . 1_555 1_555 yes
Co(2) C(30) C(31) 68(1) . 1_555 1_555 yes
C(29) C(30) C(31) 106(1) . 1_555 1_555 yes
Co(2) C(31) C(30) 70.7(10) . 1_555 1_555 yes
Co(2) C(31) C(32) 70.8(9) . 1_555 1_555 yes
C(30) C(31) C(32) 108(1) . 1_555 1_555 yes
Co(2) C(32) C(31) 68.9(9) . 1_555 1_555 yes
Co(2) C(32) C(33) 69.1(9) . 1_555 1_555 yes
C(31) C(32) C(33) 107(1) . 1_555 1_555 yes
Co(2) C(33) C(29) 70.9(9) . 1_555 1_555 yes
Co(2) C(33) C(32) 71.2(9) . 1_555 1_555 yes
C(29) C(33) C(32) 109(1) . 1_555 1_555 yes
Co(2) C(44) C(40) 69.9(7) . 1_555 1_555 yes
Co(2) C(44) C(49) 69.4(7) . 1_555 1_555 yes
C(40) C(44) C(49) 107(1) . 1_555 1_555 yes
Co(2) C(40) C(44) 69.4(7) . 1_555 1_555 yes
Co(2) C(40) C(47) 69.6(8) . 1_555 1_555 yes
C(44) C(40) C(47) 108.0(9) . 1_555 1_555 yes
Co(2) C(47) C(40) 69.7(8) . 1_555 1_555 yes
Co(2) C(47) C(48) 69.4(8) . 1_555 1_555 yes
C(40) C(47) C(48) 108(1) . 1_555 1_555 yes
Co(2) C(48) C(47) 69.9(7) . 1_555 1_555 yes
Co(2) C(48) C(49) 69.5(7) . 1_555 1_555 yes
C(47) C(48) C(49) 108.0(10) . 1_555 1_555 yes
Co(2) C(49) C(44) 69.8(6) . 1_555 1_555 yes
Co(2) C(49) C(48) 69.7(6) . 1_555 1_555 yes
C(44) C(49) C(48) 108(1) . 1_555 1_555 yes
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
_geom_bond_publ_flag
Br(1) C(2) 1.882(10) . . yes
Br(2) C(3) 1.894(9) . . yes
Br(3) C(4) 1.891(9) . . yes
Br(4) C(5) 1.89(1) . . yes
Br(5) C(8) 1.884(9) . . yes
Br(6) C(9) 1.89(1) . . yes
Br(7) C(10) 1.890(10) . . yes
Br(8) C(11) 1.885(9) . . yes
Br(9) C(14) 1.89(1) . . yes
Br(10) C(15) 1.875(9) . . yes
Br(11) C(16) 1.884(8) . . yes
Br(12) C(17) 1.88(1) . . yes
Co(1) C(19) 2.01(1) . . yes
Co(1) C(20) 2.01(2) . . yes
Co(1) C(21) 2.00(1) . . yes
Co(1) C(22) 1.99(1) . . yes
Co(1) C(23) 2.00(1) . . yes
Co(1) C(24) 2.011(10) . . yes
Co(1) C(25) 2.042(10) . . yes
Co(1) C(26) 2.02(1) . . yes
Co(1) C(27) 2.02(1) . . yes
Co(1) C(28) 2.00(1) . . yes
Co(2) C(29) 2.02(1) . . yes
Co(2) C(30) 2.03(2) . . yes
Co(2) C(31) 2.00(2) . . yes
Co(2) C(32) 2.02(1) . . yes
Co(2) C(33) 2.00(2) . . yes
Co(2) C(44) 2.01(1) . . yes
Co(2) C(40) 2.02(1) . . yes
Co(2) C(47) 2.02(1) . . yes
Co(2) C(48) 2.01(1) . . yes
Co(2) C(49) 2.00(1) . . yes
Cr(1) O(1) 1.952(6) . . yes
Cr(1) O(2) 1.950(6) . . yes
Cr(1) O(3) 1.949(6) . . yes
Cr(1) O(4) 1.931(6) . . yes
Cr(1) O(5) 1.939(6) . . yes
Cr(1) O(6) 1.939(6) . . yes
O(1) C(1) 1.33(1) . . yes
O(2) C(6) 1.32(1) . . yes
O(3) C(7) 1.32(1) . . yes
O(4) C(12) 1.31(1) . . yes
O(5) C(13) 1.310(9) . . yes
O(6) C(18) 1.309(10) . . yes
C(1) C(2) 1.38(1) . . yes
C(1) C(6) 1.41(1) . . yes
C(2) C(3) 1.40(1) . . yes
C(3) C(4) 1.36(1) . . yes
C(4) C(5) 1.40(1) . . yes
C(5) C(6) 1.41(1) . . yes
C(7) C(8) 1.38(1) . . yes
C(7) C(12) 1.42(1) . . yes
C(8) C(9) 1.39(1) . . yes
C(9) C(10) 1.40(1) . . yes
C(10) C(11) 1.39(2) . . yes
C(11) C(12) 1.40(1) . . yes
C(13) C(14) 1.40(1) . . yes
C(13) C(18) 1.42(1) . . yes
C(14) C(15) 1.38(1) . . yes
C(15) C(16) 1.41(2) . . yes
C(16) C(17) 1.38(1) . . yes
C(17) C(18) 1.39(1) . . yes
C(19) C(20) 1.40(3) . . yes
C(19) C(23) 1.33(2) . . yes
C(20) C(21) 1.43(3) . . yes
C(21) C(22) 1.35(3) . . yes
C(22) C(23) 1.32(2) . . yes
C(24) C(25) 1.40(2) . . yes
C(24) C(28) 1.38(2) . . yes
C(25) C(26) 1.40(2) . . yes
C(26) C(27) 1.37(2) . . yes
C(27) C(28) 1.42(2) . . yes
C(29) C(30) 1.39(2) . . yes
C(29) C(33) 1.37(3) . . yes
C(30) C(31) 1.41(2) . . yes
C(31) C(32) 1.39(3) . . yes
C(32) C(33) 1.36(2) . . yes
C(44) C(40) 1.40(2) . . yes
C(44) C(49) 1.40(2) . . yes
C(40) C(47) 1.40(2) . . yes
C(47) C(48) 1.40(2) . . yes
C(48) C(49) 1.40(2) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Br(1) C(8) 3.457(10) . 3_655 ?
Br(1) C(24) 3.59(1) . 3_655 ?
Br(2) C(10) 3.59(1) . 3_655 ?
Br(8) Br(11) 3.577(2) . 3_756 ?
Br(10) C(22) 3.40(1) . 3_756 ?
Br(10) C(32) 3.56(2) . 3_656 ?
Br(12) C(33) 3.53(2) . 1_655 ?
O(1) C(24) 3.38(1) . . ?
O(1) C(19) 3.43(1) . . ?
O(1) C(25) 3.50(1) . 3_655 ?
O(1) C(24) 3.56(1) . 3_655 ?
O(2) C(30) 3.16(2) . . ?
O(2) C(40) 3.46(1) . 4_555 ?
O(3) C(30) 3.11(2) . . ?
O(3) C(25) 3.26(1) . 3_655 ?
O(3) C(31) 3.36(2) . . ?
O(4) C(28) 3.46(1) . . ?
O(4) C(23) 3.49(2) . . ?
O(5) C(31) 3.31(2) . . ?
O(5) C(30) 3.54(2) . . ?
O(6) C(44) 3.14(1) . 4_555 ?
O(6) C(19) 3.55(2) . . ?
C(1) C(25) 3.32(1) . 3_655 ?
C(1) C(24) 3.40(1) . 3_655 ?
C(2) C(28) 3.31(1) . 3_655 ?
C(2) C(24) 3.32(1) . 3_655 ?
C(3) C(28) 3.38(1) . 3_655 ?
C(3) C(27) 3.39(1) . 3_655 ?
C(4) C(27) 3.48(1) . 3_655 ?
C(5) C(26) 3.59(1) . 3_655 ?
C(6) C(25) 3.55(1) . 3_655 ?
C(17) C(44) 3.28(1) . 4_555 ?
C(18) C(44) 3.11(1) . 4_555 ?
C(18) C(40) 3.57(2) . 4_555 ?
C(29) C(44) 3.29(2) . . ?
C(29) C(40) 3.39(2) . . ?
C(30) C(49) 3.26(2) . . ?
C(30) C(44) 3.34(2) . . ?
C(31) C(48) 3.27(2) . . ?
C(31) C(49) 3.32(2) . . ?
C(32) C(47) 3.36(2) . . ?
C(32) C(48) 3.40(2) . . ?
C(33) C(40) 3.33(2) . . ?
C(33) C(47) 3.41(2) . . ?
