#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:05:06 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128529.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_7128529
loop_
_publ_author_name
'Wong, Anthony'
'Chakraborty, Arunavo'
'Bawari, Deependra'
'Wu, Guang'
'Dobrovetsky, Roman'
'Ménard, Gabriel'
_publ_section_title
;
 Facile proton-coupled electron transfer enabled by coordination-induced
 E-H bond weakening to boron.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6903
_journal_page_last               6906
_journal_paper_doi               10.1039/d1cc02832d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C62 H43 B Br Co F24 N6 V'
_chemical_formula_weight         1528.61
_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_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                103.157(4)
_cell_angle_beta                 97.110(4)
_cell_angle_gamma                108.906(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4395(19)
_cell_length_b                   13.2732(19)
_cell_length_c                   20.002(3)
_cell_measurement_reflns_used    7495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.32
_cell_volume                     2971.6(8)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22055
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.861
_diffrn_reflns_theta_max         24.861
_diffrn_reflns_theta_min         1.070
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       block
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.841
_refine_diff_density_min         -2.618
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         10251
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0574
_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)+(0.0418P)²+18.4542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1365
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8133
_reflns_number_total             10251
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           final_a
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_database_code               7128529
_shelx_shelxl_version_number     2014/7
_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, -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
Co1 Co 0.84659(5) 0.23155(4) 0.85742(3) 0.01282(14) Uani 1 1 d . . . . .
V002 V 0.38322(6) 0.46333(6) 0.65725(4) 0.01542(17) Uani 1 1 d . . . . .
F005 F 0.5723(2) 0.55932(19) 0.80815(12) 0.0186(5) Uani 1 1 d . . . . .
F006 F 0.4540(2) 0.8598(2) 0.90214(13) 0.0222(6) Uani 1 1 d . . . . .
F007 F 0.3398(2) 0.5585(2) 0.94887(12) 0.0211(5) Uani 1 1 d . . . . .
F008 F 0.7456(2) 0.4977(2) 0.73660(13) 0.0237(6) Uani 1 1 d . . . . .
F009 F 0.2098(2) 0.7177(2) 0.86377(13) 0.0232(6) Uani 1 1 d . . . . .
F00A F 0.4159(2) 0.7661(2) 0.68150(13) 0.0232(6) Uani 1 1 d . . . . .
F00B F 0.1339(2) 0.8763(2) 0.84663(14) 0.0253(6) Uani 1 1 d . . . . .
F00C F 0.7688(2) 0.6576(2) 0.90249(13) 0.0247(6) Uani 1 1 d . . . . .
F00D F 0.6449(2) 0.9469(2) 1.00080(13) 0.0275(6) Uani 1 1 d . . . . .
F00E F 0.3936(2) 0.2183(2) 0.76634(14) 0.0253(6) Uani 1 1 d . . . . .
F00F F 0.4158(2) 0.2284(2) 0.90196(14) 0.0281(6) Uani 1 1 d . . . . .
F00G F 0.5492(2) 0.6749(2) 0.61381(13) 0.0250(6) Uani 1 1 d . . . . .
F00H F 0.8079(2) 0.8506(2) 1.00269(14) 0.0313(7) Uani 1 1 d . . . . .
F00I F 0.3930(2) 0.4033(2) 0.99559(13) 0.0271(6) Uani 1 1 d . . . . .
F00J F 0.1034(2) 0.4367(3) 0.65291(15) 0.0355(7) Uani 1 1 d . . . . .
F00K F 0.3274(2) 0.9161(2) 0.66119(15) 0.0345(7) Uani 1 1 d . . . . .
F00L F 0.1881(2) 0.9761(2) 0.74362(16) 0.0331(7) Uani 1 1 d . . . . .
F00M F 0.9320(2) 0.6846(2) 0.78174(15) 0.0344(7) Uani 1 1 d . . . . .
F00N F 0.7338(3) 0.8650(2) 0.66535(15) 0.0340(7) Uani 1 1 d . . . . .
F00O F 0.9308(2) 0.8711(2) 0.74509(16) 0.0379(7) Uani 1 1 d . . . . .
F00P F 0.2989(3) 0.6234(3) 0.50373(17) 0.0523(9) Uani 1 1 d . . . . .
F00Q F -0.0355(3) 0.5542(3) 0.6559(2) 0.0579(10) Uani 1 1 d . . . . .
N00R N 0.5409(3) 0.4812(3) 0.64658(18) 0.0183(8) Uani 1 1 d . . . . .
N00S N 0.2900(3) 0.5482(3) 0.81138(18) 0.0151(7) Uani 1 1 d . . . . .
H00S H 0.2199 0.5482 0.8141 0.018 Uiso 1 1 calc R U . . .
N00T N 0.3959(3) 0.5745(3) 0.71829(17) 0.0135(7) Uani 1 1 d . . . . .
N00U N 0.3189(3) 0.3606(3) 0.70810(18) 0.0175(8) Uani 1 1 d . . . . .
N00V N 0.3548(3) 0.2956(3) 0.57579(19) 0.0215(8) Uani 1 1 d . . . . .
N00W N 0.2780(3) 0.4636(3) 0.57854(18) 0.0199(8) Uani 1 1 d . . . . .
F00X F -0.0090(3) 0.7082(3) 0.5838(2) 0.0720(13) Uani 1 1 d . . . . .
C00Y C 0.7746(4) 0.2666(3) 0.9430(2) 0.0141(8) Uani 1 1 d . . . . .
F00Z F 0.1551(3) 0.7371(3) 0.5047(2) 0.0793(14) Uani 1 1 d . . . . .
C010 C 0.3364(3) 0.3762(3) 0.7810(2) 0.0149(9) Uani 1 1 d . . . . .
C011 C 0.7821(4) 0.3469(3) 0.9044(2) 0.0147(9) Uani 1 1 d . . . . .
C012 C 0.5863(4) 0.6585(3) 0.8519(2) 0.0147(9) Uani 1 1 d . . . . .
C013 C 0.9015(4) 0.3986(3) 0.9029(2) 0.0156(9) Uani 1 1 d . . . . .
C014 C 0.3251(3) 0.4667(3) 0.8298(2) 0.0148(9) Uani 1 1 d . . . . .
C015 C 0.5276(4) 0.8033(3) 0.8990(2) 0.0153(9) Uani 1 1 d . . . . .
C016 C 0.6895(4) 0.7070(4) 0.9017(2) 0.0174(9) Uani 1 1 d . . . . .
C017 C 0.9680(4) 0.3507(3) 0.9401(2) 0.0157(9) Uani 1 1 d . . . . .
C018 C 0.3488(3) 0.4722(3) 0.9008(2) 0.0159(9) Uani 1 1 d . . . . .
C019 C 0.3714(4) 0.3016(3) 0.8093(2) 0.0190(9) Uani 1 1 d . . . . .
C01A C 0.5006(3) 0.7044(3) 0.8464(2) 0.0141(8) Uani 1 1 d . . . . .
C01B C 0.3413(4) 0.7850(4) 0.7218(2) 0.0184(9) Uani 1 1 d . . . . .
C01C C 0.9278(4) 0.1383(4) 0.8032(2) 0.0212(10) Uani 1 1 d . . . . .
C01D C 0.2400(4) 0.7615(4) 0.8105(2) 0.0170(9) Uani 1 1 d . . . . .
C01E C 0.2081(4) 0.5269(4) 0.5790(2) 0.0196(9) Uani 1 1 d . . . . .
C01F C 0.6385(4) 0.5779(4) 0.6732(2) 0.0172(9) Uani 1 1 d . . . . .
C01G C 0.9232(4) 0.2014(4) 1.0081(2) 0.0195(9) Uani 1 1 d . . . . .
H01A H 0.9878 0.1823 0.9930 0.029 Uiso 1 1 calc R U . . .
H01B H 0.8565 0.1332 1.0020 0.029 Uiso 1 1 calc R U . . .
H01C H 0.9472 0.2446 1.0577 0.029 Uiso 1 1 calc R U . . .
C01H C 0.7409(4) 0.5865(4) 0.7157(2) 0.0192(9) Uani 1 1 d . . . . .
C01I C 0.3760(4) 0.3939(4) 0.9263(2) 0.0201(9) Uani 1 1 d . . . . .
C01J C 0.8225(4) 0.0684(3) 0.8158(2) 0.0202(10) Uani 1 1 d . . . . .
C01K C 0.6271(4) 0.8516(3) 0.9515(2) 0.0187(9) Uani 1 1 d . . . . .
C01L C 0.8895(4) 0.2687(3) 0.9646(2) 0.0151(9) Uani 1 1 d . . . . .
C01M C 0.7093(4) 0.8035(4) 0.9524(2) 0.0200(9) Uani 1 1 d . . . . .
C01N C 0.3150(3) 0.7286(3) 0.7719(2) 0.0150(9) Uani 1 1 d . . . . .
C01O C 0.2984(4) 0.8653(4) 0.7111(2) 0.0223(10) Uani 1 1 d . . . . .
C01P C 0.1986(3) 0.8439(4) 0.8031(2) 0.0189(9) Uani 1 1 d . . . . .
C01Q C 0.5626(4) 0.3772(4) 0.6229(2) 0.0218(10) Uani 1 1 d . . . . .
H01D H 0.5593 0.3393 0.6603 0.026 Uiso 1 1 calc R U . . .
H01E H 0.6405 0.3932 0.6115 0.026 Uiso 1 1 calc R U . . .
C01R C 0.1208(4) 0.5126(4) 0.6178(2) 0.0220(10) Uani 1 1 d . . . . .
C01S C 0.9503(4) 0.4911(3) 0.8707(2) 0.0210(10) Uani 1 1 d . . . . .
H01F H 0.8943 0.4817 0.8286 0.031 Uiso 1 1 calc R U . . .
H01G H 1.0233 0.4894 0.8578 0.031 Uiso 1 1 calc R U . . .
H01H H 0.9651 0.5627 0.9048 0.031 Uiso 1 1 calc R U . . .
C01T C 0.8984(4) 0.2064(3) 0.7640(2) 0.0236(10) Uani 1 1 d . . . . .
C01U C 0.7286(4) 0.0928(4) 0.7841(2) 0.0252(10) Uani 1 1 d . . . . .
C01V C 0.6823(4) 0.3746(4) 0.8750(2) 0.0180(9) Uani 1 1 d . . . . .
H01I H 0.6640 0.4236 0.9128 0.027 Uiso 1 1 calc R U . . .
H01J H 0.6142 0.3061 0.8538 0.027 Uiso 1 1 calc R U . . .
H01K H 0.7033 0.4123 0.8390 0.027 Uiso 1 1 calc R U . . .
C01W C 0.6413(4) 0.6760(4) 0.6574(2) 0.0203(10) Uani 1 1 d . . . . .
C01X C 0.3870(4) 0.3064(4) 0.8795(2) 0.0207(10) Uani 1 1 d . . . . .
C01Y C 0.7760(4) 0.1788(4) 0.7522(2) 0.0267(11) Uani 1 1 d . . . . .
C01Z C 0.8359(4) 0.7760(4) 0.7225(2) 0.0254(10) Uani 1 1 d . . . . .
C020 C 0.6661(4) 0.1968(4) 0.9597(2) 0.0195(9) Uani 1 1 d . . . . .
H02A H 0.6529 0.2380 1.0032 0.029 Uiso 1 1 calc R U . . .
H02B H 0.6743 0.1282 0.9657 0.029 Uiso 1 1 calc R U . . .
H02C H 0.5999 0.1783 0.9211 0.029 Uiso 1 1 calc R U . . .
C021 C 0.8377(4) 0.6825(4) 0.7399(2) 0.0240(10) Uani 1 1 d . . . . .
C022 C 0.2269(4) 0.8956(4) 0.7524(2) 0.0221(10) Uani 1 1 d . . . . .
C023 C 0.2685(4) 0.2845(4) 0.5135(2) 0.0289(11) Uani 1 1 d . . . . .
H02D H 0.1887 0.2455 0.5186 0.035 Uiso 1 1 calc R U . . .
H02E H 0.2819 0.2409 0.4703 0.035 Uiso 1 1 calc R U . . .
C024 C 0.4693(4) 0.3046(4) 0.5584(2) 0.0258(10) Uani 1 1 d . . . . .
H9 H 0.4797 0.3378 0.5189 0.031 Uiso 1 1 calc R U . . .
H02G H 0.4742 0.2300 0.5441 0.031 Uiso 1 1 calc R U . . .
C025 C 1.0967(4) 0.3826(4) 0.9513(2) 0.0213(10) Uani 1 1 d . . . . .
H02H H 1.1344 0.4505 0.9904 0.032 Uiso 1 1 calc R U . . .
H02I H 1.1220 0.3958 0.9085 0.032 Uiso 1 1 calc R U . . .
H02J H 1.1182 0.3225 0.9622 0.032 Uiso 1 1 calc R U . . .
C026 C 0.7365(4) 0.7730(4) 0.6819(2) 0.0237(10) Uani 1 1 d . . . . .
C027 C 0.2466(4) 0.2472(4) 0.6636(2) 0.0225(10) Uani 1 1 d . . . . .
H02K H 0.1726 0.2471 0.6388 0.027 Uiso 1 1 calc R U . . .
H02L H 0.2280 0.1961 0.6933 0.027 Uiso 1 1 calc R U . . .
C028 C 0.2824(4) 0.3995(4) 0.5087(2) 0.0282(11) Uani 1 1 d . . . . .
H02M H 0.3578 0.4346 0.4965 0.034 Uiso 1 1 calc R U . . .
H02N H 0.2190 0.3962 0.4721 0.034 Uiso 1 1 calc R U . . .
C029 C 0.3124(4) 0.2082(4) 0.6107(2) 0.0268(11) Uani 1 1 d . . . . .
H02O H 0.3787 0.1949 0.6348 0.032 Uiso 1 1 calc R U . . .
H02P H 0.2604 0.1379 0.5756 0.032 Uiso 1 1 calc R U . . .
C02A C 0.0483(4) 0.5724(4) 0.6192(3) 0.0343(12) Uani 1 1 d . . . . .
C02B C 0.8101(5) -0.0176(4) 0.8545(3) 0.0345(13) Uani 1 1 d . . . . .
H02Q H 0.7685 -0.0917 0.8215 0.052 Uiso 1 1 calc R U . . .
H02R H 0.7662 -0.0049 0.8910 0.052 Uiso 1 1 calc R U . . .
H02S H 0.8874 -0.0125 0.8764 0.052 Uiso 1 1 calc R U . . .
C02C C 0.2157(4) 0.6034(4) 0.5414(3) 0.0334(12) Uani 1 1 d . . . . .
C02D C 0.6030(4) 0.0341(4) 0.7817(3) 0.0402(14) Uani 1 1 d . . . . .
H02T H 0.5694 -0.0284 0.7388 0.060 Uiso 1 1 calc R U . . .
H02U H 0.5619 0.0858 0.7816 0.060 Uiso 1 1 calc R U . . .
H02V H 0.5953 0.0064 0.8229 0.060 Uiso 1 1 calc R U . . .
C02E C 1.0470(4) 0.1381(4) 0.8244(3) 0.0349(12) Uani 1 1 d . . . . .
H02W H 1.0547 0.1208 0.8694 0.052 Uiso 1 1 calc R U . . .
H6 H 1.1047 0.2115 0.8292 0.052 Uiso 1 1 calc R U . . .
H3 H 1.0598 0.0819 0.7884 0.052 Uiso 1 1 calc R U . . .
C02F C 0.1436(5) 0.6631(4) 0.5424(3) 0.0430(15) Uani 1 1 d . . . . .
B1 B 0.3751(4) 0.6389(4) 0.7860(2) 0.0155(10) Uani 1 1 d . . . . .
C02H C 0.0608(4) 0.6481(4) 0.5812(3) 0.0428(15) Uani 1 1 d . . . . .
C02I C 0.9819(6) 0.2901(4) 0.7370(3) 0.0443(16) Uani 1 1 d . . . . .
H5 H 0.9935 0.2525 0.6918 0.067 Uiso 1 1 calc R U . . .
H2 H 1.0566 0.3257 0.7709 0.067 Uiso 1 1 calc R U . . .
H8 H 0.9499 0.3466 0.7307 0.067 Uiso 1 1 calc R U . . .
C02J C 0.7066(6) 0.2276(5) 0.7117(3) 0.0455(15) Uani 1 1 d . . . . .
H4 H 0.6379 0.2269 0.7313 0.068 Uiso 1 1 calc R U . . .
H1 H 0.6818 0.1835 0.6623 0.068 Uiso 1 1 calc R U . . .
H7 H 0.7546 0.3042 0.7153 0.068 Uiso 1 1 calc R U . . .
Br2 Br 0.71009(11) 0.01287(10) 0.56733(6) 0.0432(2) Uani 0.5 1 d D . P . .
C91 C 0.5776(5) 0.0722(7) 0.4685(4) 0.0340(7) Uani 0.5 1 d D . P . .
C93 C 0.4643(5) -0.0342(7) 0.5350(5) 0.0340(7) Uani 0.5 1 d D . P . .
C92 C 0.5709(5) 0.0159(5) 0.5198(3) 0.0340(7) Uani 0.5 1 d D . P . .
C95 C 0.3701(6) 0.0226(7) 0.4427(4) 0.0340(7) Uani 0.5 1 d D . P . .
C96 C 0.4767(6) 0.0719(7) 0.4292(4) 0.0340(7) Uani 0.5 1 d D . P . .
C94 C 0.3623(5) -0.0332(7) 0.4968(4) 0.0340(7) Uani 0.5 1 d D . P . .
Br1 Br -0.02168(12) 0.99881(11) 0.61702(6) 0.0432(2) Uani 0.5 1 d D . P . .
C83 C 0.0572(8) 0.9176(7) 0.4963(4) 0.0340(7) Uani 0.5 1 d D . P . .
C82 C 0.0048(6) 0.9913(5) 0.5255(3) 0.0340(7) Uani 0.5 1 d D . P . .
C81 C -0.0290(8) 1.0545(7) 0.4864(4) 0.0340(7) Uani 0.5 1 d D . P . .
C86 C -0.0082(8) 1.0468(7) 0.4181(4) 0.0340(7) Uani 0.5 1 d D . P . .
C84 C 0.0780(8) 0.9105(7) 0.4289(4) 0.0340(7) Uani 0.5 1 d D . P . .
C85 C 0.0466(10) 0.9750(8) 0.3892(4) 0.0340(7) Uani 0.5 1 d D . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
V V 0.3005 0.5294 '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 -0.2901 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
C013 Co1 C017 41.05(17) . . ?
C013 Co1 C01Y 115.57(18) . . ?
C017 Co1 C01Y 147.90(19) . . ?
C013 Co1 C01J 169.71(18) . . ?
C017 Co1 C01J 130.60(18) . . ?
C01Y Co1 C01J 68.76(18) . . ?
C013 Co1 C01T 108.05(17) . . ?
C017 Co1 C01T 115.53(18) . . ?
C01Y Co1 C01T 40.7(2) . . ?
C01J Co1 C01T 68.63(17) . . ?
C013 Co1 C01U 148.29(19) . . ?
C017 Co1 C01U 169.81(19) . . ?
C01Y Co1 C01U 41.01(19) . . ?
C01J Co1 C01U 40.76(19) . . ?
C01T Co1 C01U 68.70(19) . . ?
C013 Co1 C01L 69.10(16) . . ?
C017 Co1 C01L 41.07(16) . . ?
C01Y Co1 C01L 170.12(19) . . ?
C01J Co1 C01L 108.21(17) . . ?
C01T Co1 C01L 148.06(19) . . ?
C01U Co1 C01L 130.73(18) . . ?
C013 Co1 C01C 130.45(17) . . ?
C017 Co1 C01C 107.90(18) . . ?
C01Y Co1 C01C 68.72(19) . . ?
C01J Co1 C01C 40.85(17) . . ?
C01T Co1 C01C 40.79(18) . . ?
C01U Co1 C01C 68.74(18) . . ?
C01L Co1 C01C 115.62(18) . . ?
C013 Co1 C011 40.89(16) . . ?
C017 Co1 C011 68.98(16) . . ?
C01Y Co1 C011 108.31(18) . . ?
C01J Co1 C011 148.48(17) . . ?
C01T Co1 C011 130.67(17) . . ?
C01U Co1 C011 116.04(18) . . ?
C01L Co1 C011 69.02(16) . . ?
C01C Co1 C011 169.62(17) . . ?
C013 Co1 C00Y 68.90(16) . . ?
C017 Co1 C00Y 68.83(16) . . ?
C01Y Co1 C00Y 131.18(18) . . ?
C01J Co1 C00Y 116.03(16) . . ?
C01T Co1 C00Y 170.09(18) . . ?
C01U Co1 C00Y 108.61(17) . . ?
C01L Co1 C00Y 40.77(16) . . ?
C01C Co1 C00Y 148.19(17) . . ?
C011 Co1 C00Y 41.04(16) . . ?
N00T V002 N00U 95.62(16) . . ?
N00T V002 N00W 103.63(16) . . ?
N00U V002 N00W 116.13(16) . . ?
N00T V002 N00R 105.29(16) . . ?
N00U V002 N00R 114.99(15) . . ?
N00W V002 N00R 117.10(15) . . ?
N00T V002 N00V 174.87(15) . . ?
N00U V002 N00V 79.38(14) . . ?
N00W V002 N00V 77.81(15) . . ?
N00R V002 N00V 78.09(14) . . ?
C01F N00R C01Q 116.2(3) . . ?
C01F N00R V002 126.4(3) . . ?
C01Q N00R V002 115.6(3) . . ?
C014 N00S B1 119.8(3) . . ?
C014 N00S H00S 120.1 . . ?
B1 N00S H00S 120.1 . . ?
B1 N00T V002 155.6(3) . . ?
C010 N00U C027 116.0(3) . . ?
C010 N00U V002 129.2(3) . . ?
C027 N00U V002 114.6(3) . . ?
C029 N00V C024 112.5(4) . . ?
C029 N00V C023 112.9(4) . . ?
C024 N00V C023 111.5(3) . . ?
C029 N00V V002 106.3(3) . . ?
C024 N00V V002 106.5(3) . . ?
C023 N00V V002 106.6(3) . . ?
C01E N00W C028 116.4(3) . . ?
C01E N00W V002 127.3(3) . . ?
C028 N00W V002 115.9(3) . . ?
C01L C00Y C011 107.9(3) . . ?
C01L C00Y C020 126.4(4) . . ?
C011 C00Y C020 125.7(4) . . ?
C01L C00Y Co1 69.2(2) . . ?
C011 C00Y Co1 69.1(2) . . ?
C020 C00Y Co1 128.9(3) . . ?
C019 C010 N00U 119.3(4) . . ?
C019 C010 C014 116.5(4) . . ?
N00U C010 C014 124.2(4) . . ?
C013 C011 C00Y 107.8(4) . . ?
C013 C011 C01V 126.8(4) . . ?
C00Y C011 C01V 125.3(4) . . ?
C013 C011 Co1 69.2(2) . . ?
C00Y C011 Co1 69.8(2) . . ?
C01V C011 Co1 129.1(3) . . ?
F005 C012 C016 114.5(4) . . ?
F005 C012 C01A 121.1(4) . . ?
C016 C012 C01A 124.5(4) . . ?
C011 C013 C017 108.2(4) . . ?
C011 C013 C01S 126.1(4) . . ?
C017 C013 C01S 125.6(4) . . ?
C011 C013 Co1 70.0(2) . . ?
C017 C013 Co1 69.5(2) . . ?
C01S C013 Co1 128.3(3) . . ?
C018 C014 N00S 118.3(4) . . ?
C018 C014 C010 117.2(4) . . ?
N00S C014 C010 124.5(4) . . ?
F006 C015 C01K 114.5(4) . . ?
F006 C015 C01A 120.8(4) . . ?
C01K C015 C01A 124.7(4) . . ?
F00C C016 C01M 119.7(4) . . ?
F00C C016 C012 120.6(4) . . ?
C01M C016 C012 119.6(4) . . ?
C013 C017 C01L 108.1(4) . . ?
C013 C017 C025 125.2(4) . . ?
C01L C017 C025 126.7(4) . . ?
C013 C017 Co1 69.5(2) . . ?
C01L C017 Co1 69.8(2) . . ?
C025 C017 Co1 126.8(3) . . ?
F007 C018 C01I 116.6(4) . . ?
F007 C018 C014 118.5(4) . . ?
C01I C018 C014 124.8(4) . . ?
F00E C019 C01X 115.9(4) . . ?
F00E C019 C010 119.7(4) . . ?
C01X C019 C010 124.3(4) . . ?
C015 C01A C012 112.5(4) . . ?
C015 C01A B1 125.3(4) . . ?
C012 C01A B1 122.0(4) . . ?
F00A C01B C01O 115.4(4) . . ?
F00A C01B C01N 120.5(4) . . ?
C01O C01B C01N 124.0(4) . . ?
C01T C01C C01J 107.6(4) . . ?
C01T C01C C02E 125.5(4) . . ?
C01J C01C C02E 126.9(4) . . ?
C01T C01C Co1 69.4(2) . . ?
C01J C01C Co1 69.3(2) . . ?
C02E C01C Co1 128.5(3) . . ?
F009 C01D C01P 114.8(4) . . ?
F009 C01D C01N 120.1(4) . . ?
C01P C01D C01N 124.9(4) . . ?
C02C C01E N00W 124.4(4) . . ?
C02C C01E C01R 115.7(4) . . ?
N00W C01E C01R 119.9(4) . . ?
N00R C01F C01H 124.5(4) . . ?
N00R C01F C01W 120.9(4) . . ?
C01H C01F C01W 114.6(4) . . ?
C01L C01G H01A 109.5 . . ?
C01L C01G H01B 109.5 . . ?
H01A C01G H01B 109.5 . . ?
C01L C01G H01C 109.5 . . ?
H01A C01G H01C 109.5 . . ?
H01B C01G H01C 109.5 . . ?
F008 C01H C021 117.3(4) . . ?
F008 C01H C01F 119.3(4) . . ?
C021 C01H C01F 123.4(4) . . ?
F00I C01I C018 121.0(4) . . ?
F00I C01I C01X 120.8(4) . . ?
C018 C01I C01X 118.2(4) . . ?
C01U C01J C01C 108.3(4) . . ?
C01U C01J C02B 124.8(4) . . ?
C01C C01J C02B 126.9(4) . . ?
C01U C01J Co1 69.7(2) . . ?
C01C C01J Co1 69.9(2) . . ?
C02B C01J Co1 126.8(3) . . ?
F00D C01K C01M 119.9(4) . . ?
F00D C01K C015 120.4(4) . . ?
C01M C01K C015 119.6(4) . . ?
C00Y C01L C017 108.0(4) . . ?
C00Y C01L C01G 126.3(4) . . ?
C017 C01L C01G 125.7(4) . . ?
C00Y C01L Co1 70.0(2) . . ?
C017 C01L Co1 69.2(2) . . ?
C01G C01L Co1 128.5(3) . . ?
F00H C01M C016 120.6(4) . . ?
F00H C01M C01K 120.4(4) . . ?
C016 C01M C01K 119.0(4) . . ?
C01B C01N C01D 112.8(4) . . ?
C01B C01N B1 122.1(4) . . ?
C01D C01N B1 124.9(4) . . ?
F00K C01O C022 119.3(4) . . ?
F00K C01O C01B 120.6(4) . . ?
C022 C01O C01B 120.1(4) . . ?
F00B C01P C022 119.7(4) . . ?
F00B C01P C01D 120.8(4) . . ?
C022 C01P C01D 119.4(4) . . ?
N00R C01Q C024 107.2(4) . . ?
N00R C01Q H01D 110.3 . . ?
C024 C01Q H01D 110.3 . . ?
N00R C01Q H01E 110.3 . . ?
C024 C01Q H01E 110.3 . . ?
H01D C01Q H01E 108.5 . . ?
F00J C01R C02A 118.1(4) . . ?
F00J C01R C01E 119.8(4) . . ?
C02A C01R C01E 122.0(4) . . ?
C013 C01S H01F 109.5 . . ?
C013 C01S H01G 109.5 . . ?
H01F C01S H01G 109.5 . . ?
C013 C01S H01H 109.5 . . ?
H01F C01S H01H 109.5 . . ?
H01G C01S H01H 109.5 . . ?
C01Y C01T C01C 108.4(4) . . ?
C01Y C01T C02I 125.6(5) . . ?
C01C C01T C02I 126.0(5) . . ?
C01Y C01T Co1 69.6(2) . . ?
C01C C01T Co1 69.8(2) . . ?
C02I C01T Co1 128.2(3) . . ?
C01J C01U C01Y 107.7(4) . . ?
C01J C01U C02D 125.6(5) . . ?
C01Y C01U C02D 126.6(5) . . ?
C01J C01U Co1 69.5(2) . . ?
C01Y C01U Co1 69.3(3) . . ?
C02D C01U Co1 129.1(3) . . ?
C011 C01V H01I 109.5 . . ?
C011 C01V H01J 109.5 . . ?
H01I C01V H01J 109.5 . . ?
C011 C01V H01K 109.5 . . ?
H01I C01V H01K 109.5 . . ?
H01J C01V H01K 109.5 . . ?
F00G C01W C026 117.9(4) . . ?
F00G C01W C01F 119.2(4) . . ?
C026 C01W C01F 122.8(4) . . ?
F00F C01X C01I 120.7(4) . . ?
F00F C01X C019 120.6(4) . . ?
C01I C01X C019 118.8(4) . . ?
C01T C01Y C01U 108.0(4) . . ?
C01T C01Y C02J 126.8(5) . . ?
C01U C01Y C02J 125.2(5) . . ?
C01T C01Y Co1 69.7(3) . . ?
C01U C01Y Co1 69.7(3) . . ?
C02J C01Y Co1 127.5(3) . . ?
F00O C01Z C021 120.5(4) . . ?
F00O C01Z C026 120.0(4) . . ?
C021 C01Z C026 119.5(4) . . ?
C00Y C020 H02A 109.5 . . ?
C00Y C020 H02B 109.5 . . ?
H02A C020 H02B 109.5 . . ?
C00Y C020 H02C 109.5 . . ?
H02A C020 H02C 109.5 . . ?
H02B C020 H02C 109.5 . . ?
F00M C021 C01Z 120.6(4) . . ?
F00M C021 C01H 119.7(4) . . ?
C01Z C021 C01H 119.6(4) . . ?
F00L C022 C01P 121.0(4) . . ?
F00L C022 C01O 120.2(4) . . ?
C01P C022 C01O 118.7(4) . . ?
N00V C023 C028 108.0(4) . . ?
N00V C023 H02D 110.1 . . ?
C028 C023 H02D 110.1 . . ?
N00V C023 H02E 110.1 . . ?
C028 C023 H02E 110.1 . . ?
H02D C023 H02E 108.4 . . ?
N00V C024 C01Q 108.1(3) . . ?
N00V C024 H9 110.1 . . ?
C01Q C024 H9 110.1 . . ?
N00V C024 H02G 110.1 . . ?
C01Q C024 H02G 110.1 . . ?
H9 C024 H02G 108.4 . . ?
C017 C025 H02H 109.5 . . ?
C017 C025 H02I 109.5 . . ?
H02H C025 H02I 109.5 . . ?
C017 C025 H02J 109.5 . . ?
H02H C025 H02J 109.5 . . ?
H02I C025 H02J 109.5 . . ?
F00N C026 C01W 120.1(4) . . ?
F00N C026 C01Z 119.8(4) . . ?
C01W C026 C01Z 120.1(4) . . ?
N00U C027 C029 109.2(3) . . ?
N00U C027 H02K 109.8 . . ?
C029 C027 H02K 109.8 . . ?
N00U C027 H02L 109.8 . . ?
C029 C027 H02L 109.8 . . ?
H02K C027 H02L 108.3 . . ?
N00W C028 C023 106.6(4) . . ?
N00W C028 H02M 110.4 . . ?
C023 C028 H02M 110.4 . . ?
N00W C028 H02N 110.4 . . ?
C023 C028 H02N 110.4 . . ?
H02M C028 H02N 108.6 . . ?
N00V C029 C027 108.0(4) . . ?
N00V C029 H02O 110.1 . . ?
C027 C029 H02O 110.1 . . ?
N00V C029 H02P 110.1 . . ?
C027 C029 H02P 110.1 . . ?
H02O C029 H02P 108.4 . . ?
F00Q C02A C02H 120.5(5) . . ?
F00Q C02A C01R 119.9(5) . . ?
C02H C02A C01R 119.7(5) . . ?
C01J C02B H02Q 109.5 . . ?
C01J C02B H02R 109.5 . . ?
H02Q C02B H02R 109.5 . . ?
C01J C02B H02S 109.5 . . ?
H02Q C02B H02S 109.5 . . ?
H02R C02B H02S 109.5 . . ?
F00P C02C C02F 118.1(5) . . ?
F00P C02C C01E 119.2(5) . . ?
C02F C02C C01E 122.6(5) . . ?
C01U C02D H02T 109.5 . . ?
C01U C02D H02U 109.5 . . ?
H02T C02D H02U 109.5 . . ?
C01U C02D H02V 109.5 . . ?
H02T C02D H02V 109.5 . . ?
H02U C02D H02V 109.5 . . ?
C01C C02E H02W 109.5 . . ?
C01C C02E H6 109.5 . . ?
H02W C02E H6 109.5 . . ?
C01C C02E H3 109.5 . . ?
H02W C02E H3 109.5 . . ?
H6 C02E H3 109.5 . . ?
F00Z C02F C02H 119.8(5) . . ?
F00Z C02F C02C 120.1(6) . . ?
C02H C02F C02C 120.2(5) . . ?
N00T B1 N00S 104.4(3) . . ?
N00T B1 C01N 111.9(3) . . ?
N00S B1 C01N 109.9(3) . . ?
N00T B1 C01A 110.2(3) . . ?
N00S B1 C01A 109.8(3) . . ?
C01N B1 C01A 110.4(3) . . ?
F00X C02H C02F 120.6(5) . . ?
F00X C02H C02A 119.5(6) . . ?
C02F C02H C02A 119.9(5) . . ?
C01T C02I H5 109.5 . . ?
C01T C02I H2 109.5 . . ?
H5 C02I H2 109.5 . . ?
C01T C02I H8 109.5 . . ?
H5 C02I H8 109.5 . . ?
H2 C02I H8 109.5 . . ?
C01Y C02J H4 109.5 . . ?
C01Y C02J H1 109.5 . . ?
H4 C02J H1 109.5 . . ?
C01Y C02J H7 109.5 . . ?
H4 C02J H7 109.5 . . ?
H1 C02J H7 109.5 . . ?
C95 Br2 C94 63.1(5) 2_656 2_656 ?
C95 Br2 C92 37.6(5) 2_656 . ?
C94 Br2 C92 28.9(3) 2_656 . ?
C95 Br2 C96 14.0(5) 2_656 2_656 ?
C94 Br2 C96 75.9(3) 2_656 2_656 ?
C92 Br2 C96 48.5(3) . 2_656 ?
C93 C91 C94 91.6(11) 2_656 2_656 ?
C93 C91 C96 64.0(10) 2_656 . ?
C94 C91 C96 155.6(6) 2_656 . ?
C93 C91 C92 62.0(11) 2_656 . ?
C94 C91 C92 39.8(4) 2_656 . ?
C96 C91 C92 120.4(4) . . ?
C93 C91 C92 19.7(13) 2_656 2_656 ?
C94 C91 C92 96.9(5) 2_656 2_656 ?
C96 C91 C92 60.7(4) . 2_656 ?
C92 C91 C92 59.9(4) . 2_656 ?
C91 C93 C92 93.6(12) 2_656 2_656 ?
C91 C93 C96 91.5(11) 2_656 2_656 ?
C92 C93 C96 153.3(10) 2_656 2_656 ?
C91 C93 C92 152.2(18) 2_656 . ?
C92 C93 C92 81.5(5) 2_656 . ?
C96 C93 C92 81.8(5) 2_656 . ?
C91 C93 C94 64.0(10) 2_656 . ?
C92 C93 C94 39.8(4) 2_656 . ?
C96 C93 C94 155.5(6) 2_656 . ?
C92 C93 C94 120.3(4) . . ?
C91 C93 C93 131.0(16) 2_656 2_656 ?
C92 C93 C93 43.6(4) 2_656 2_656 ?
C96 C93 C93 117.2(7) 2_656 2_656 ?
C92 C93 C93 38.0(3) . 2_656 ?
C94 C93 C93 82.8(4) . 2_656 ?
C91 C93 C95 128.5(14) 2_656 2_656 ?
C92 C93 C95 118.4(6) 2_656 2_656 ?
C96 C93 C95 42.3(3) 2_656 2_656 ?
C92 C93 C95 39.5(3) . 2_656 ?
C94 C93 C95 158.2(5) . 2_656 ?
C93 C93 C95 76.0(4) 2_656 2_656 ?
C94 C92 C93 80.1(7) 2_656 2_656 ?
C94 C92 C95 80.1(7) 2_656 2_656 ?
C93 C92 C95 154.4(9) 2_656 2_656 ?
C94 C92 C93 167.0(10) 2_656 . ?
C93 C92 C93 98.5(5) 2_656 . ?
C95 C92 C93 97.2(5) 2_656 . ?
C94 C92 C91 62.2(6) 2_656 . ?
C93 C92 C91 24.4(4) 2_656 . ?
C95 C92 C91 142.3(5) 2_656 . ?
C93 C92 C91 119.8(4) . . ?
C94 C92 C92 131.5(9) 2_656 2_656 ?
C93 C92 C92 53.0(4) 2_656 2_656 ?
C95 C92 C92 138.7(7) 2_656 2_656 ?
C93 C92 C92 45.5(4) . 2_656 ?
C91 C92 C92 75.3(4) . 2_656 ?
C94 C92 C96 129.9(8) 2_656 2_656 ?
C93 C92 C96 139.9(6) 2_656 2_656 ?
C95 C92 C96 51.4(4) 2_656 2_656 ?
C93 C92 C96 45.8(4) . 2_656 ?
C91 C92 C96 164.2(5) . 2_656 ?
C92 C92 C96 89.3(5) 2_656 2_656 ?
C94 C92 Br2 57.9(6) 2_656 . ?
C93 C92 Br2 137.9(6) 2_656 . ?
C95 C92 Br2 26.2(3) 2_656 . ?
C93 C92 Br2 122.1(4) . . ?
C91 C92 Br2 118.1(4) . . ?
C92 C92 Br2 164.5(6) 2_656 . ?
C96 C92 Br2 76.7(4) 2_656 . ?
C94 C92 C91 158.9(10) 2_656 2_656 ?
C93 C92 C91 97.2(5) 2_656 2_656 ?
C95 C92 C91 95.5(5) 2_656 2_656 ?
C93 C92 C91 8.1(6) . 2_656 ?
C91 C92 C91 120.1(4) . 2_656 ?
C92 C92 C91 44.8(3) 2_656 2_656 ?
C96 C92 C91 44.6(3) 2_656 2_656 ?
Br2 C92 C91 121.3(4) . 2_656 ?
Br2 C95 C92 116.3(7) 2_656 2_656 ?
Br2 C95 C96 156.6(8) 2_656 . ?
C92 C95 C96 81.5(5) 2_656 . ?
Br2 C95 C94 81.9(6) 2_656 . ?
C92 C95 C94 38.6(4) 2_656 . ?
C96 C95 C94 119.0(5) . . ?
Br2 C95 C93 155.7(8) 2_656 2_656 ?
C92 C95 C93 43.3(3) 2_656 2_656 ?
C96 C95 C93 38.2(3) . 2_656 ?
C94 C95 C93 81.3(4) . 2_656 ?
C93 C96 C95 99.5(5) 2_656 . ?
C93 C96 C91 24.5(4) 2_656 . ?
C95 C96 C91 121.1(5) . . ?
C93 C96 C92 52.3(4) 2_656 2_656 ?
C95 C96 C92 47.1(4) . 2_656 ?
C91 C96 C92 74.7(4) . 2_656 ?
C93 C96 Br2 106.7(5) 2_656 2_656 ?
C95 C96 Br2 9.4(3) . 2_656 ?
C91 C96 Br2 129.4(4) . 2_656 ?
C92 C96 Br2 54.7(3) 2_656 2_656 ?
C92 C94 C91 78.1(7) 2_656 2_656 ?
C92 C94 C93 60.1(7) 2_656 . ?
C91 C94 C93 24.3(4) 2_656 . ?
C92 C94 C95 61.3(6) 2_656 . ?
C91 C94 C95 139.3(6) 2_656 . ?
C93 C94 C95 119.3(4) . . ?
C92 C94 Br2 93.2(7) 2_656 2_656 ?
C91 C94 Br2 161.7(9) 2_656 2_656 ?
C93 C94 Br2 153.3(5) . 2_656 ?
C95 C94 Br2 35.0(3) . 2_656 ?
C85 Br1 C86 125.0(10) 2_576 2_576 ?
C85 Br1 C82 83.4(8) 2_576 . ?
C86 Br1 C82 42.9(5) 2_576 . ?
C85 Br1 C84 19.3(8) 2_576 2_576 ?
C86 Br1 C84 107.4(5) 2_576 2_576 ?
C82 Br1 C84 64.8(3) . 2_576 ?
C85 Br1 C81 101.4(8) 2_576 2_576 ?
C86 Br1 C81 24.4(4) 2_576 2_576 ?
C82 Br1 C81 18.5(3) . 2_576 ?
C84 Br1 C81 83.2(3) 2_576 2_576 ?
C81 C83 C84 129.3(11) 2_576 . ?
C81 C83 C82 11.0(9) 2_576 . ?
C84 C83 C82 119.6(5) . . ?
C81 C83 C82 48.8(8) 2_576 2_576 ?
C84 C83 C82 80.6(4) . 2_576 ?
C82 C83 C82 39.1(4) . 2_576 ?
C81 C83 C86 35.0(8) 2_576 2_576 ?
C84 C83 C86 164.3(5) . 2_576 ?
C82 C83 C86 44.8(3) . 2_576 ?
C82 C83 C86 83.7(4) 2_576 2_576 ?
C81 C82 C82 95.1(10) 2_576 2_576 ?
C81 C82 C86 78.9(8) 2_576 2_576 ?
C82 C82 C86 171.0(10) 2_576 2_576 ?
C81 C82 C81 128.3(8) 2_576 . ?
C82 C82 C81 33.2(5) 2_576 . ?
C86 C82 C81 152.1(6) 2_576 . ?
C81 C82 C83 9.5(8) 2_576 . ?
C82 C82 C83 87.0(6) 2_576 . ?
C86 C82 C83 87.6(5) 2_576 . ?
C81 C82 C83 120.1(4) . . ?
C81 C82 C83 148.6(10) 2_576 2_576 ?
C82 C82 C83 53.9(5) 2_576 2_576 ?
C86 C82 C83 131.2(6) 2_576 2_576 ?
C81 C82 C83 20.9(4) . 2_576 ?
C83 C82 C83 140.9(4) . 2_576 ?
C81 C82 Br1 109.8(9) 2_576 . ?
C82 C82 Br1 154.2(8) 2_576 . ?
C86 C82 Br1 30.9(3) 2_576 . ?
C81 C82 Br1 121.6(4) . . ?
C83 C82 Br1 118.4(4) . . ?
C83 C82 Br1 100.7(4) 2_576 . ?
C81 C82 C85 126.2(10) 2_576 2_576 ?
C82 C82 C85 137.3(8) 2_576 2_576 ?
C86 C82 C85 47.5(4) 2_576 2_576 ?
C81 C82 C85 104.7(4) . 2_576 ?
C83 C82 C85 135.1(4) . 2_576 ?
C83 C82 C85 83.8(4) 2_576 2_576 ?
Br1 C82 C85 17.0(2) . 2_576 ?
C81 C82 C84 166.2(11) 2_576 2_576 ?
C82 C82 C84 96.1(7) 2_576 2_576 ?
C86 C82 C84 89.0(5) 2_576 2_576 ?
C81 C82 C84 63.3(4) . 2_576 ?
C83 C82 C84 175.7(5) . 2_576 ?
C83 C82 C84 42.3(2) 2_576 2_576 ?
Br1 C82 C84 58.3(3) . 2_576 ?
C85 C82 C84 41.5(2) 2_576 2_576 ?
C83 C81 C82 159.4(17) 2_576 2_576 ?
C83 C81 C82 110.2(10) 2_576 . ?
C82 C81 C82 51.7(8) 2_576 . ?
C83 C81 C86 129.4(11) 2_576 . ?
C82 C81 C86 68.8(8) 2_576 . ?
C82 C81 C86 120.2(5) . . ?
C83 C81 C84 34.9(8) 2_576 2_576 ?
C82 C81 C84 126.4(10) 2_576 2_576 ?
C82 C81 C84 75.4(4) . 2_576 ?
C86 C81 C84 164.3(5) . 2_576 ?
C83 C81 C81 127.7(12) 2_576 2_576 ?
C82 C81 C81 33.9(6) 2_576 2_576 ?
C82 C81 C81 17.8(3) . 2_576 ?
C86 C81 C81 102.5(5) . 2_576 ?
C84 C81 C81 93.0(5) 2_576 2_576 ?
C83 C81 Br1 146.2(11) 2_576 2_576 ?
C82 C81 Br1 51.7(7) 2_576 2_576 ?
C82 C81 Br1 103.1(4) . 2_576 ?
C86 C81 Br1 17.2(3) . 2_576 ?
C84 C81 Br1 176.3(6) 2_576 2_576 ?
C81 C81 Br1 85.3(4) 2_576 2_576 ?
Br1 C86 C82 106.2(6) 2_576 2_576 ?
Br1 C86 C85 19.0(4) 2_576 . ?
C82 C86 C85 87.9(5) 2_576 . ?
Br1 C86 C81 138.5(6) 2_576 . ?
C82 C86 C81 32.2(4) 2_576 . ?
C85 C86 C81 120.0(5) . . ?
Br1 C86 C83 153.6(6) 2_576 2_576 ?
C82 C86 C83 47.6(4) 2_576 2_576 ?
C85 C86 C83 135.5(4) . 2_576 ?
C81 C86 C83 15.6(4) . 2_576 ?
C83 C84 C85 121.2(5) . . ?
C83 C84 C81 15.8(4) . 2_576 ?
C85 C84 C81 105.5(4) . 2_576 ?
C83 C84 Br1 114.0(4) . 2_576 ?
C85 C84 Br1 7.6(3) . 2_576 ?
C81 C84 Br1 98.2(3) 2_576 2_576 ?
C83 C84 C82 57.1(4) . 2_576 ?
C85 C84 C82 64.2(4) . 2_576 ?
C81 C84 C82 41.3(2) 2_576 2_576 ?
Br1 C84 C82 56.9(3) 2_576 2_576 ?
Br1 C85 C84 153.1(11) 2_576 . ?
Br1 C85 C86 36.0(7) 2_576 . ?
C84 C85 C86 118.9(5) . . ?
Br1 C85 C82 79.7(8) 2_576 2_576 ?
C84 C85 C82 74.4(4) . 2_576 ?
C86 C85 C82 44.6(4) . 2_576 ?
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 C013 2.039(4) . ?
Co1 C017 2.039(4) . ?
Co1 C01Y 2.040(4) . ?
Co1 C01J 2.041(4) . ?
Co1 C01T 2.043(4) . ?
Co1 C01U 2.045(4) . ?
Co1 C01L 2.048(4) . ?
Co1 C01C 2.049(4) . ?
Co1 C011 2.049(4) . ?
Co1 C00Y 2.059(4) . ?
V002 N00T 1.635(3) . ?
V002 N00U 1.913(4) . ?
V002 N00W 1.921(4) . ?
V002 N00R 1.942(4) . ?
V002 N00V 2.331(4) . ?
F005 C012 1.348(5) . ?
F006 C015 1.356(5) . ?
F007 C018 1.363(5) . ?
F008 C01H 1.352(5) . ?
F009 C01D 1.361(5) . ?
F00A C01B 1.348(5) . ?
F00B C01P 1.348(5) . ?
F00C C016 1.349(5) . ?
F00D C01K 1.348(5) . ?
F00E C019 1.363(5) . ?
F00F C01X 1.348(5) . ?
F00G C01W 1.345(5) . ?
F00H C01M 1.349(5) . ?
F00I C01I 1.346(5) . ?
F00J C01R 1.331(5) . ?
F00K C01O 1.349(5) . ?
F00L C022 1.343(5) . ?
F00M C021 1.343(5) . ?
F00N C026 1.347(5) . ?
F00O C01Z 1.354(5) . ?
F00P C02C 1.346(6) . ?
F00Q C02A 1.339(6) . ?
N00R C01F 1.388(6) . ?
N00R C01Q 1.477(6) . ?
N00S C014 1.394(5) . ?
N00S B1 1.554(6) . ?
N00S H00S 0.8800 . ?
N00T B1 1.528(6) . ?
N00U C010 1.403(5) . ?
N00U C027 1.477(5) . ?
N00V C029 1.475(6) . ?
N00V C024 1.481(5) . ?
N00V C023 1.486(6) . ?
N00W C01E 1.390(6) . ?
N00W C028 1.480(5) . ?
F00X C02H 1.355(6) . ?
C00Y C01L 1.430(6) . ?
C00Y C011 1.440(6) . ?
C00Y C020 1.494(6) . ?
F00Z C02F 1.351(6) . ?
C010 C019 1.402(6) . ?
C010 C014 1.425(6) . ?
C011 C013 1.428(6) . ?
C011 C01V 1.495(6) . ?
C012 C016 1.382(6) . ?
C012 C01A 1.394(6) . ?
C013 C017 1.430(6) . ?
C013 C01S 1.505(6) . ?
C014 C018 1.393(6) . ?
C015 C01K 1.379(6) . ?
C015 C01A 1.393(6) . ?
C016 C01M 1.369(6) . ?
C017 C01L 1.434(6) . ?
C017 C025 1.490(6) . ?
C018 C01I 1.372(6) . ?
C019 C01X 1.377(6) . ?
C01A B1 1.682(6) . ?
C01B C01O 1.381(6) . ?
C01B C01N 1.391(6) . ?
C01C C01T 1.426(7) . ?
C01C C01J 1.428(6) . ?
C01C C02E 1.491(7) . ?
C01D C01P 1.379(6) . ?
C01D C01N 1.395(6) . ?
C01E C02C 1.383(7) . ?
C01E C01R 1.401(6) . ?
C01F C01H 1.398(6) . ?
C01F C01W 1.399(6) . ?
C01G C01L 1.494(6) . ?
C01G H01A 0.9800 . ?
C01G H01B 0.9800 . ?
C01G H01C 0.9800 . ?
C01H C021 1.375(6) . ?
C01I C01X 1.374(6) . ?
C01J C01U 1.423(7) . ?
C01J C02B 1.499(6) . ?
C01K C01M 1.371(6) . ?
C01N B1 1.653(6) . ?
C01O C022 1.377(6) . ?
C01P C022 1.370(6) . ?
C01Q C024 1.510(6) . ?
C01Q H01D 0.9900 . ?
C01Q H01E 0.9900 . ?
C01R C02A 1.380(7) . ?
C01S H01F 0.9800 . ?
C01S H01G 0.9800 . ?
C01S H01H 0.9800 . ?
C01T C01Y 1.420(7) . ?
C01T C02I 1.507(6) . ?
C01U C01Y 1.431(7) . ?
C01U C02D 1.491(7) . ?
C01V H01I 0.9800 . ?
C01V H01J 0.9800 . ?
C01V H01K 0.9800 . ?
C01W C026 1.372(7) . ?
C01Y C02J 1.499(7) . ?
C01Z C021 1.369(7) . ?
C01Z C026 1.375(7) . ?
C020 H02A 0.9800 . ?
C020 H02B 0.9800 . ?
C020 H02C 0.9800 . ?
C023 C028 1.506(7) . ?
C023 H02D 0.9900 . ?
C023 H02E 0.9900 . ?
C024 H9 0.9900 . ?
C024 H02G 0.9900 . ?
C025 H02H 0.9800 . ?
C025 H02I 0.9800 . ?
C025 H02J 0.9800 . ?
C027 C029 1.515(6) . ?
C027 H02K 0.9900 . ?
C027 H02L 0.9900 . ?
C028 H02M 0.9900 . ?
C028 H02N 0.9900 . ?
C029 H02O 0.9900 . ?
C029 H02P 0.9900 . ?
C02A C02H 1.373(8) . ?
C02B H02Q 0.9800 . ?
C02B H02R 0.9800 . ?
C02B H02S 0.9800 . ?
C02C C02F 1.375(8) . ?
C02D H02T 0.9800 . ?
C02D H02U 0.9800 . ?
C02D H02V 0.9800 . ?
C02E H02W 0.9800 . ?
C02E H6 0.9800 . ?
C02E H3 0.9800 . ?
C02F C02H 1.357(9) . ?
C02I H5 0.9800 . ?
C02I H2 0.9800 . ?
C02I H8 0.9800 . ?
C02J H4 0.9800 . ?
C02J H1 0.9800 . ?
C02J H7 0.9800 . ?
Br2 C95 0.927(7) 2_656 ?
Br2 C94 1.600(7) 2_656 ?
Br2 C92 1.886(6) . ?
Br2 C96 2.248(7) 2_656 ?
C91 C93 0.579(9) 2_656 ?
C91 C94 1.262(10) 2_656 ?
C91 C96 1.395(6) . ?
C91 C92 1.396(5) . ?
C91 C92 1.915(10) 2_656 ?
C93 C91 0.579(9) 2_656 ?
C93 C92 1.235(11) 2_656 ?
C93 C96 1.254(10) 2_656 ?
C93 C92 1.384(6) . ?
C93 C94 1.403(6) . ?
C93 C93 1.986(13) 2_656 ?
C93 C95 2.001(10) 2_656 ?
C92 C94 0.913(10) 2_656 ?
C92 C93 1.235(11) 2_656 ?
C92 C95 1.283(9) 2_656 ?
C92 C92 1.714(12) 2_656 ?
C92 C96 1.731(10) 2_656 ?
C92 C91 1.915(10) 2_656 ?
C95 Br2 0.927(7) 2_656 ?
C95 C92 1.283(9) 2_656 ?
C95 C96 1.367(6) . ?
C95 C94 1.441(6) . ?
C95 C93 2.001(10) 2_656 ?
C96 C93 1.254(10) 2_656 ?
C96 C92 1.731(10) 2_656 ?
C96 Br2 2.248(7) 2_656 ?
C94 C92 0.913(10) 2_656 ?
C94 C91 1.262(10) 2_656 ?
C94 Br2 1.600(7) 2_656 ?
Br1 C85 0.559(8) 2_576 ?
Br1 C86 1.008(7) 2_576 ?
Br1 C82 1.887(6) . ?
Br1 C84 1.917(7) 2_576 ?
Br1 C81 2.263(7) 2_576 ?
C83 C81 0.661(9) 2_576 ?
C83 C84 1.391(6) . ?
C83 C82 1.403(6) . ?
C83 C82 1.734(11) 2_576 ?
C83 C86 1.897(9) 2_576 ?
C82 C81 0.765(9) 2_576 ?
C82 C82 1.096(13) 2_576 ?
C82 C86 1.338(11) 2_576 ?
C82 C81 1.391(6) . ?
C82 C83 1.734(11) 2_576 ?
C82 C85 1.905(9) 2_576 ?
C82 C84 2.038(10) 2_576 ?
C81 C83 0.661(9) 2_576 ?
C81 C82 0.765(9) 2_576 ?
C81 C86 1.408(6) . ?
C81 C84 1.881(9) 2_576 ?
C81 C81 1.960(12) 2_576 ?
C81 Br1 2.263(7) 2_576 ?
C86 Br1 1.008(7) 2_576 ?
C86 C82 1.338(11) 2_576 ?
C86 C85 1.405(6) . ?
C86 C83 1.897(9) 2_576 ?
C84 C85 1.401(6) . ?
C84 C81 1.881(9) 2_576 ?
C84 Br1 1.917(7) 2_576 ?
C84 C82 2.038(10) 2_576 ?
C85 Br1 0.559(8) 2_576 ?
C85 C82 1.905(9) 2_576 ?
