#------------------------------------------------------------------------------
#$Date: 2019-04-03 00:11:34 +0200 (Wed 03 de Apr de 2019) $
#$Revision: 214452 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/32/7123251.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_7123251
loop_
_publ_author_name
'Liang, Liang'
'Luo, Dong'
'Zuo, Tao'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Control over synthesis of homovalent and mixed-valent cubic
 cobalt-imidazolate cages
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02083G
_journal_year                    2019
_chemical_formula_moiety
'[Co8 (C13 H11 F3 N3)12 Br4],2 (Co Br4) Br 8(C3 H7 N O) 9.625(C4 H10 O) 2.125(H2O)'
_chemical_formula_sum            'C218.5 H132 Br13 Co10 F36 N44 O19.75'
_chemical_formula_weight         6001.76
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d'
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.0922(19)
_cell_length_b                   30.1286(12)
_cell_length_c                   68.447(3)
_cell_measurement_reflns_used    3759
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.4620
_cell_measurement_theta_min      3.8780
_cell_volume                     49683(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.1434
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       85
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            31574
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.829
_diffrn_reflns_theta_min         3.890
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.142
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.41724
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            kermesinus
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             18952
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         12276
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.2629
_refine_ls_R_factor_gt           0.1405
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3732
_refine_ls_wR_factor_ref         0.4544
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4731
_reflns_number_total             12276
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02083g2.cif
_cod_data_source_block           4
_cod_database_code               7123251
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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
Br1 Br 0.29925(9) -0.01031(7) 0.06365(2) 0.0711(6) Uani 1 1 d . . .
Co1 Co 0.25348(12) 0.02025(9) 0.17018(3) 0.0571(8) Uani 1 1 d . . .
Co2 Co 0.24144(12) 0.03355(9) 0.08421(3) 0.0546(7) Uani 1 1 d . . .
F1 F 0.3373(7) 0.2132(4) 0.23227(16) 0.125(4) Uani 1 1 d . . .
F2 F 0.3939(8) 0.1804(5) 0.2518(2) 0.148(7) Uani 1 1 d . . .
F3 F 0.3054(8) 0.1720(6) 0.2536(2) 0.149(7) Uani 1 1 d . . .
F4 F 0.4696(11) -0.0266(8) 0.0967(3) 0.226(7) Uani 1 1 d . U .
F5 F 0.4260(11) -0.0708(8) 0.0833(3) 0.226(7) Uani 1 1 d . U .
F6 F 0.4871(11) -0.0931(8) 0.0998(3) 0.226(7) Uani 1 1 d . . .
F7 F 0.0594(12) -0.1781(9) 0.2096(5) 0.35(2) Uani 1 1 d D . .
F8 F 0.0165(14) -0.1270(10) 0.2237(3) 0.35(2) Uani 1 1 d D . .
F9 F 0.0177(11) -0.1301(8) 0.1928(3) 0.297(19) Uani 1 1 d D . .
N1 N 0.2653(6) 0.0302(4) 0.14336(16) 0.055(3) Uani 1 1 d . . .
N2 N 0.2716(6) 0.0386(5) 0.11136(16) 0.057(4) Uani 1 1 d . . .
N3 N 0.3356(6) 0.0287(5) 0.17105(18) 0.060(4) Uani 1 1 d . . .
N4 N 0.2422(5) 0.0815(4) 0.17386(15) 0.049(3) Uani 1 1 d . . .
N5 N 0.2325(7) 0.1549(5) 0.17564(18) 0.064(4) Uani 1 1 d . . .
N6 N 0.2550(7) -0.0435(5) 0.16652(16) 0.061(4) Uani 1 1 d . . .
N7 N 0.1747(6) 0.0122(4) 0.16595(15) 0.049(3) Uani 1 1 d . . .
N8 N 0.0863(6) 0.0101(4) 0.16265(15) 0.052(4) Uani 1 1 d . . .
N9 N 0.2415(6) 0.0181(5) 0.19900(16) 0.062(4) Uani 1 1 d . . .
C1 C 0.2394(7) 0.0287(5) 0.12663(17) 0.049(4) Uani 1 1 d . . .
H1 H 0.202010 0.021386 0.125446 0.059 Uiso 1 1 calc R U .
C2 C 0.3225(8) 0.0448(7) 0.1187(2) 0.066(5) Uani 1 1 d . . .
C3 C 0.3212(7) 0.0383(5) 0.1385(2) 0.054(4) Uani 1 1 d . . .
C4 C 0.3729(8) 0.0566(6) 0.1060(2) 0.068(5) Uani 1 1 d . . .
H4A H 0.406377 0.051650 0.113217 0.101 Uiso 1 1 calc R U .
H4B H 0.370767 0.087272 0.102189 0.101 Uiso 1 1 calc R U .
H4C H 0.372877 0.038304 0.094481 0.101 Uiso 1 1 calc R U .
C5 C 0.3571(9) 0.0365(5) 0.15523(19) 0.062(5) Uani 1 1 d . . .
H5 H 0.395168 0.041100 0.154072 0.074 Uiso 1 1 calc R U .
C6 C 0.3709(9) 0.0236(6) 0.1892(2) 0.076(6) Uani 1 1 d . . .
H6A H 0.409741 0.021682 0.185578 0.091 Uiso 1 1 calc R U .
H6B H 0.360776 -0.003375 0.196018 0.091 Uiso 1 1 calc R U .
C7 C 0.3618(8) 0.0632(7) 0.2023(2) 0.068(5) Uani 1 1 d . . .
C8 C 0.3656(9) 0.1095(7) 0.1953(3) 0.086(6) Uani 1 1 d . . .
H8 H 0.371582 0.114286 0.182061 0.103 Uiso 1 1 calc R U .
C9 C 0.3606(9) 0.1467(8) 0.2076(3) 0.083(6) Uani 1 1 d . . .
H9 H 0.363911 0.175648 0.203051 0.100 Uiso 1 1 calc R U .
C10 C 0.3504(14) 0.1369(9) 0.2273(3) 0.125(4) Uani 1 1 d . . .
C11 C 0.3489(9) 0.0949(7) 0.2346(2) 0.086(7) Uani 1 1 d . . .
H11 H 0.344137 0.090574 0.247948 0.103 Uiso 1 1 calc R U .
C12 C 0.3545(8) 0.0588(7) 0.2224(2) 0.071(5) Uani 1 1 d . . .
H12 H 0.353269 0.030439 0.227725 0.085 Uiso 1 1 calc R U .
C13 C 0.3465(15) 0.1735(9) 0.2406(3) 0.125(4) Uani 1 1 d . . .
C14 C 0.1310(8) 0.0352(6) 0.1661(2) 0.057(4) Uani 1 1 d . . .
H14 H 0.130027 0.065654 0.168288 0.069 Uiso 1 1 calc R U .
C15 C 0.1042(9) -0.0328(6) 0.1596(2) 0.070(5) Uani 1 1 d . . .
C16 C 0.1616(8) -0.0313(6) 0.1620(2) 0.055(4) Uani 1 1 d . . .
C17 C 0.0676(8) -0.0716(6) 0.1544(3) 0.079(6) Uani 1 1 d . . .
H17A H 0.029833 -0.064735 0.157689 0.118 Uiso 1 1 calc R U .
H17B H 0.079332 -0.097261 0.161694 0.118 Uiso 1 1 calc R U .
H17C H 0.070401 -0.077667 0.140711 0.118 Uiso 1 1 calc R U .
C18 C 0.2061(9) -0.0604(6) 0.1623(2) 0.065(5) Uani 1 1 d . . .
H18 H 0.201650 -0.090520 0.159687 0.078 Uiso 1 1 calc R U .
C19 C 0.3049(8) -0.0725(6) 0.1668(2) 0.064(5) Uani 1 1 d . . .
H19A H 0.327140 -0.064849 0.178150 0.077 Uiso 1 1 calc R U .
H19B H 0.292983 -0.103020 0.168344 0.077 Uiso 1 1 calc R U .
C20 C 0.3402(8) -0.0692(6) 0.1492(2) 0.061(4) Uani 1 1 d . . .
C21 C 0.3210(9) -0.0694(7) 0.1306(2) 0.077(6) Uani 1 1 d . . .
H21 H 0.282880 -0.072165 0.128774 0.092 Uiso 1 1 calc R U .
C22 C 0.3519(9) -0.0661(7) 0.1149(3) 0.079(6) Uani 1 1 d . . .
H22 H 0.335562 -0.063757 0.102604 0.095 Uiso 1 1 calc R U .
C23 C 0.4082(11) -0.0660(8) 0.1167(3) 0.093(7) Uani 1 1 d . . .
C24 C 0.4326(11) -0.0634(8) 0.1356(3) 0.096(7) Uani 1 1 d . . .
H24 H 0.470791 -0.061024 0.137317 0.115 Uiso 1 1 calc R U .
C25 C 0.3966(9) -0.0646(6) 0.1515(3) 0.077(6) Uani 1 1 d . . .
H25 H 0.411022 -0.062220 0.164054 0.092 Uiso 1 1 calc R U .
C26 C 0.448(2) -0.0686(16) 0.1007(6) 0.226(7) Uani 1 1 d . . .
C27 C 0.2437(6) 0.1201(5) 0.1644(2) 0.052(4) Uani 1 1 d . . .
H27 H 0.251753 0.122507 0.151114 0.062 Uiso 1 1 calc R U .
C28 C 0.2227(7) 0.1394(6) 0.1936(2) 0.059(4) Uani 1 1 d . . .
C29 C 0.2284(7) 0.0934(5) 0.19306(19) 0.055(4) Uani 1 1 d . . .
C30 C 0.2060(8) 0.1661(6) 0.2111(2) 0.069(5) Uani 1 1 d . . .
H30A H 0.207728 0.147915 0.222562 0.104 Uiso 1 1 calc R U .
H30B H 0.168748 0.176800 0.209346 0.104 Uiso 1 1 calc R U .
H30C H 0.230737 0.190894 0.212508 0.104 Uiso 1 1 calc R U .
C31 C 0.2296(9) 0.0567(5) 0.20637(19) 0.070(6) Uani 1 1 d . . .
H31 H 0.222290 0.060308 0.219612 0.084 Uiso 1 1 calc R U .
C32 C 0.2416(8) -0.0229(5) 0.2110(2) 0.058(4) Uani 1 1 d . . .
H32A H 0.247445 -0.014738 0.224547 0.069 Uiso 1 1 calc R U .
H32B H 0.272625 -0.041244 0.206986 0.069 Uiso 1 1 calc R U .
C33 C 0.1892(9) -0.0499(6) 0.2096(2) 0.068(5) Uani 1 1 d . . .
C34 C 0.1966(10) -0.0942(7) 0.2081(2) 0.079(6) Uani 1 1 d . . .
H34 H 0.232200 -0.106142 0.208002 0.095 Uiso 1 1 calc R U .
C35 C 0.1501(12) -0.1219(8) 0.2067(3) 0.089(7) Uani 1 1 d . . .
H35 H 0.154506 -0.152381 0.205349 0.107 Uiso 1 1 calc R U .
C36 C 0.0997(12) -0.1040(9) 0.2073(3) 0.096(7) Uani 1 1 d D . .
C37 C 0.0934(10) -0.0574(7) 0.2083(3) 0.081(4) Uani 1 1 d . . .
H37 H 0.058192 -0.044810 0.207796 0.098 Uiso 1 1 calc R U .
C38 C 0.1389(10) -0.0312(8) 0.2100(3) 0.081(4) Uani 1 1 d . . .
H38 H 0.135140 -0.000667 0.211358 0.098 Uiso 1 1 calc R U .
C39 C 0.0467(18) -0.1336(19) 0.2070(7) 0.35(2) Uani 1 1 d D . .
Br2 Br 0.125000 0.125000 0.125000 0.0793(12) Uani 1 4 d S T P
Br3 Br 0.32804(13) -0.07151(9) 0.24660(2) 0.1047(10) Uani 1 1 d . . .
Br4 Br 0.43371(14) -0.08155(10) 0.20550(3) 0.1179(11) Uani 1 1 d . . .
Co3 Co 0.375000 -0.125000 0.22665(5) 0.0937(18) Uani 1 2 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N1 Co1 N4 89.8(5) . .
N1 Co1 N7 91.3(6) . .
N4 Co1 N7 90.0(6) . .
N1 Co1 N6 91.6(5) . .
N4 Co1 N6 172.8(7) . .
N7 Co1 N6 82.8(6) . .
N1 Co1 N9 172.7(6) . .
N4 Co1 N9 83.1(5) . .
N7 Co1 N9 90.1(5) . .
N6 Co1 N9 95.6(5) . .
N1 Co1 N3 81.9(6) . .
N4 Co1 N3 90.9(6) . .
N7 Co1 N3 173.1(5) . .
N6 Co1 N3 96.4(7) . .
N9 Co1 N3 96.8(6) . .
N5 Co2 N8 105.3(6) 8_544 11_454
N5 Co2 N2 106.5(6) 8_544 .
N8 Co2 N2 105.4(5) 11_454 .
N5 Co2 Br1 112.4(4) 8_544 .
N8 Co2 Br1 114.3(3) 11_454 .
N2 Co2 Br1 112.3(4) . .
C1 N1 C3 104.9(12) . .
C1 N1 Co1 141.1(12) . .
C3 N1 Co1 113.7(10) . .
C2 N2 C1 105.6(13) . .
C2 N2 Co2 133.9(10) . .
C1 N2 Co2 119.8(11) . .
C5 N3 C6 120.6(16) . .
C5 N3 Co1 114.7(12) . .
C6 N3 Co1 124.7(11) . .
C27 N4 C29 103.9(12) . .
C27 N4 Co1 141.9(10) . .
C29 N4 Co1 114.2(9) . .
C27 N5 C28 107.2(14) . .
C27 N5 Co2 121.1(10) . 8_544
C28 N5 Co2 131.2(12) . 8_544
C18 N6 C19 120.0(16) . .
C18 N6 Co1 113.3(12) . .
C19 N6 Co1 126.6(13) . .
C14 N7 C16 109.5(15) . .
C14 N7 Co1 138.5(12) . .
C16 N7 Co1 112.0(12) . .
C14 N8 C15 107.7(15) . .
C14 N8 Co2 122.1(11) . 11_454
C15 N8 Co2 129.6(13) . 11_454
C31 N9 C32 122.0(12) . .
C31 N9 Co1 112.7(10) . .
C32 N9 Co1 125.1(11) . .
N1 C1 N2 113.6(15) . .
N2 C2 C3 109.4(15) . .
N2 C2 C4 122.7(14) . .
C3 C2 C4 127.9(17) . .
C2 C3 N1 106.3(15) . .
C2 C3 C5 141.2(17) . .
N1 C3 C5 112.5(13) . .
N3 C5 C3 117.2(18) . .
N3 C6 C7 109.1(15) . .
C12 C7 C8 114.6(18) . .
C12 C7 C6 122.0(18) . .
C8 C7 C6 123.1(15) . .
C9 C8 C7 123.6(17) . .
C10 C9 C8 115(2) . .
C11 C10 C9 124(2) . .
C11 C10 C13 118.4(19) . .
C9 C10 C13 117(2) . .
C10 C11 C12 120.4(15) . .
C7 C12 C11 122.4(18) . .
F3 C13 F1 101(2) . .
F3 C13 F2 104.7(18) . .
F1 C13 F2 104(2) . .
F3 C13 C10 116(3) . .
F1 C13 C10 115.0(18) . .
F2 C13 C10 114(3) . .
N7 C14 N8 111.1(15) . .
C16 C15 N8 105.3(15) . .
C16 C15 C17 129.3(18) . .
N8 C15 C17 125.4(19) . .
C18 C16 N7 115.0(16) . .
C18 C16 C15 138.5(18) . .
N7 C16 C15 106.4(16) . .
N6 C18 C16 116.8(17) . .
C20 C19 N6 114.5(13) . .
C25 C20 C21 116.6(18) . .
C25 C20 C19 118.6(16) . .
C21 C20 C19 124.8(18) . .
C22 C21 C20 125(2) . .
C21 C22 C23 119.3(19) . .
C22 C23 C24 119.7(19) . .
C22 C23 C26 125(3) . .
C24 C23 C26 115(3) . .
C23 C24 C25 117(2) . .
C20 C25 C24 122(2) . .
F6 C26 F5 104(3) . .
F6 C26 F4 104(4) . .
F5 C26 F4 91(3) . .
F6 C26 C23 126(4) . .
F5 C26 C23 116(5) . .
F4 C26 C23 110(3) . .
N4 C27 N5 113.5(13) . .
N5 C28 C29 107.7(13) . .
N5 C28 C30 126.4(16) . .
C29 C28 C30 125.9(14) . .
C31 C29 N4 113.1(13) . .
C31 C29 C28 138.8(13) . .
N4 C29 C28 107.8(12) . .
N9 C31 C29 116.7(12) . .
N9 C32 C33 114.5(13) . .
C34 C33 C38 123(2) . .
C34 C33 C32 115(2) . .
C38 C33 C32 122.1(18) . .
C33 C34 C35 119(2) . .
C36 C35 C34 119(2) . .
C37 C36 C35 120(2) . .
C37 C36 C39 119(3) . .
C35 C36 C39 121(3) . .
C36 C37 C38 120(2) . .
C33 C38 C37 119(2) . .
F9 C39 F8 111(4) . .
F9 C39 F7 109(3) . .
F8 C39 F7 98(4) . .
F9 C39 C36 116(4) . .
F8 C39 C36 110(3) . .
F7 C39 C36 112(5) . .
Br3 Co3 Br3 110.51(17) 2_545 .
Br3 Co3 Br4 115.50(10) 2_545 .
Br3 Co3 Br4 104.72(10) . .
Br3 Co3 Br4 104.72(10) 2_545 2_545
Br3 Co3 Br4 115.50(10) . 2_545
Br4 Co3 Br4 106.2(2) . 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Co2 2.380(3) .
Co1 N1 1.882(11) .
Co1 N4 1.883(12) .
Co1 N7 1.935(14) .
Co1 N6 1.938(14) .
Co1 N9 1.995(11) .
Co1 N3 1.997(14) .
Co2 N5 1.985(15) 8_544
Co2 N8 2.013(13) 11_454
Co2 N2 2.001(13) .
F1 C13 1.34(3) .
F2 C13 1.39(3) .
F3 C13 1.33(3) .
F4 C26 1.40(5) .
F5 C26 1.30(6) .
F6 C26 1.21(4) .
F7 C39 1.39(7) .
F8 C39 1.37(2) .
F9 C39 1.20(6) .
N1 C1 1.306(18) .
N1 C3 1.41(2) .
N2 C2 1.34(2) .
N2 C1 1.336(17) .
N3 C5 1.223(19) .
N3 C6 1.51(2) .
N4 C27 1.333(18) .
N4 C29 1.403(17) .
N5 C27 1.33(2) .
N5 C28 1.339(19) .
N6 C18 1.32(2) .
N6 C19 1.48(2) .
N7 C14 1.26(2) .
N7 C16 1.375(19) .
N8 C14 1.34(2) .
N8 C15 1.38(2) .
N9 C31 1.30(2) .
N9 C32 1.482(18) .
C2 C3 1.37(2) .
C2 C4 1.54(2) .
C3 C5 1.44(2) .
C6 C7 1.51(3) .
C7 C12 1.39(2) .
C7 C8 1.48(3) .
C8 C9 1.41(3) .
C9 C10 1.40(3) .
C10 C11 1.36(3) .
C10 C13 1.44(3) .
C11 C12 1.38(3) .
C15 C16 1.39(3) .
C15 C17 1.51(2) .
C16 C18 1.39(2) .
C19 C20 1.48(2) .
C20 C25 1.37(3) .
C20 C21 1.35(2) .
C21 C22 1.31(2) .
C22 C23 1.36(3) .
C23 C24 1.42(3) .
C23 C26 1.45(4) .
C24 C25 1.39(3) .
C28 C29 1.39(2) .
C28 C30 1.495(19) .
C29 C31 1.43(2) .
C32 C33 1.50(2) .
C33 C34 1.35(3) .
C33 C38 1.34(3) .
C34 C35 1.40(3) .
C35 C36 1.33(3) .
C36 C37 1.41(3) .
C36 C39 1.557(10) .
C37 C38 1.36(3) .
Br3 Co3 2.396(3) .
Br4 Co3 2.411(4) .
