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#$Date: 2024-04-05 02:43:35 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290995 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715185.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_7715185
loop_
_publ_author_name
'Rabelo, Renato'
'Toma, Luminita'
'Julve, Miguel'
'Lloret, Francesc'
'Pasán, Jorge'
'Cangussu, Danielle'
'Ruiz-García, Rafael'
'Cano, Joan'
_publ_section_title
;
 How the spin state tunes the slow magnetic relaxation field dependence in
 spin crossover cobalt(II) complexes.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5507
_journal_page_last               5520
_journal_paper_doi               10.1039/d4dt00059e
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C38 H26 N6 Br4 Co, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C40 H29 Br4 Cl2 Co N7 O8'
_chemical_formula_weight         1185.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2020-10-26 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.6940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.31790(10)
_cell_length_b                   38.8295(3)
_cell_length_c                   18.2714(2)
_cell_measurement_reflns_used    25803
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3770
_cell_measurement_theta_min      1.9220
_cell_volume                     8729.51(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2536
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dualflex, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -57
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            109444
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.142
_diffrn_reflns_theta_min         1.531
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.238
_exptl_absorpt_correction_T_max  0.805
_exptl_absorpt_correction_T_min  0.416
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       prism
_exptl_crystal_F_000             4664
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.143
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.708
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         28683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+19.3573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17682
_reflns_number_total             28683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00059e2.cif
_cod_data_source_block           compound_2
_cod_depositor_comments
'Adding full bibliography for 7715184--7715187.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715185
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
C1 C 0.4699(3) 0.64829(8) 0.51335(18) 0.0211(7) Uani 1 1 d . . . . .
C2 C 0.4658(3) 0.68370(9) 0.52481(19) 0.0257(7) Uani 1 1 d . . . . .
H2 H 0.4796 0.6988 0.4869 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4410(3) 0.69633(9) 0.5932(2) 0.0291(8) Uani 1 1 d . . . . .
H3 H 0.4394 0.7199 0.6018 0.035 Uiso 1 1 calc R U . . .
C4 C 0.4187(3) 0.67340(9) 0.64850(19) 0.0269(8) Uani 1 1 d . . . . .
C5 C 0.4164(3) 0.63810(10) 0.6364(2) 0.0320(8) Uani 1 1 d . . . . .
H5 H 0.3974 0.6230 0.6733 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4429(3) 0.62567(9) 0.56839(19) 0.0270(8) Uani 1 1 d . . . . .
H6 H 0.4425 0.6021 0.5596 0.032 Uiso 1 1 calc R U . . .
C7 C 0.5743(3) 0.61248(8) 0.44328(18) 0.0199(6) Uani 1 1 d . . . . .
H7 H 0.6059 0.6037 0.4866 0.024 Uiso 1 1 calc R U . . .
C8 C 0.6054(3) 0.59985(8) 0.37207(18) 0.0194(6) Uani 1 1 d . . . . .
C9 C 0.6844(3) 0.57519(9) 0.3608(2) 0.0252(7) Uani 1 1 d . . . . .
H9 H 0.7216 0.5647 0.4003 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7069(3) 0.56643(9) 0.2899(2) 0.0276(8) Uani 1 1 d . . . . .
H10 H 0.7592 0.5499 0.2812 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6512(3) 0.58241(9) 0.2317(2) 0.0254(7) Uani 1 1 d . . . . .
H11 H 0.6670 0.5772 0.1837 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5713(3) 0.60642(8) 0.24634(18) 0.0201(7) Uani 1 1 d . . . . .
C13 C 0.4994(3) 0.62290(8) 0.19148(18) 0.0217(7) Uani 1 1 d . . . . .
H13 H 0.5121 0.6213 0.1418 0.026 Uiso 1 1 calc R U . . .
C14 C 0.3448(3) 0.65562(8) 0.16247(17) 0.0200(7) Uani 1 1 d . . . . .
C15 C 0.2347(3) 0.65299(8) 0.17335(19) 0.0236(7) Uani 1 1 d . . . . .
H15 H 0.2110 0.6426 0.2156 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1598(3) 0.66589(9) 0.1213(2) 0.0258(7) Uani 1 1 d . . . . .
H16 H 0.0857 0.6636 0.1276 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1969(3) 0.68213(9) 0.05991(19) 0.0250(7) Uani 1 1 d . . . . .
C18 C 0.3063(3) 0.68639(10) 0.0498(2) 0.0297(8) Uani 1 1 d . . . . .
H18 H 0.3296 0.6981 0.0090 0.036 Uiso 1 1 calc R U . . .
C19 C 0.3809(3) 0.67300(9) 0.10111(19) 0.0265(7) Uani 1 1 d . . . . .
H19 H 0.4550 0.6756 0.0948 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3322(3) 0.57420(8) 0.37831(18) 0.0226(7) Uani 1 1 d . . . . .
C21 C 0.3032(3) 0.56016(10) 0.4446(2) 0.0318(8) Uani 1 1 d . . . . .
H21 H 0.2704 0.5738 0.4790 0.038 Uiso 1 1 calc R U . . .
C22 C 0.3235(3) 0.52572(11) 0.4591(2) 0.0391(10) Uani 1 1 d . . . . .
H22 H 0.3042 0.5160 0.5032 0.047 Uiso 1 1 calc R U . . .
C23 C 0.3724(3) 0.50624(10) 0.4076(2) 0.0373(10) Uani 1 1 d . . . . .
C24 C 0.4022(3) 0.51967(10) 0.3420(2) 0.0340(9) Uani 1 1 d . . . . .
H24 H 0.4356 0.5058 0.3082 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3818(3) 0.55406(9) 0.3268(2) 0.0250(7) Uani 1 1 d . . . . .
H25 H 0.4012 0.5636 0.2825 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2258(3) 0.62453(9) 0.38189(19) 0.0258(7) Uani 1 1 d . . . . .
H26 H 0.1684 0.6118 0.3993 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2200(3) 0.66170(9) 0.3735(2) 0.0255(7) Uani 1 1 d . . . . .
C28 C 0.1323(3) 0.68304(10) 0.3854(2) 0.0388(10) Uani 1 1 d . . . . .
H28 H 0.0672 0.6741 0.4010 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1443(3) 0.71811(11) 0.3734(3) 0.0466(11) Uani 1 1 d . . . . .
H29 H 0.0862 0.7329 0.3804 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2412(3) 0.73132(10) 0.3512(2) 0.0369(10) Uani 1 1 d . . . . .
H30 H 0.2497 0.7549 0.3441 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3260(3) 0.70857(8) 0.33973(19) 0.0237(7) Uani 1 1 d . . . . .
C32 C 0.4337(3) 0.71641(8) 0.31524(18) 0.0223(7) Uani 1 1 d . . . . .
H32 H 0.4540 0.7386 0.3028 0.027 Uiso 1 1 calc R U . . .
C33 C 0.6030(3) 0.69611(8) 0.28150(18) 0.0189(6) Uani 1 1 d . . . . .
C34 C 0.6955(3) 0.68456(9) 0.3199(2) 0.0247(7) Uani 1 1 d . . . . .
H34 H 0.6900 0.6733 0.3645 0.030 Uiso 1 1 calc R U . . .
C35 C 0.7959(3) 0.68997(9) 0.2914(2) 0.0294(8) Uani 1 1 d . . . . .
H35 H 0.8589 0.6828 0.3171 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8018(3) 0.70600(9) 0.2248(2) 0.0302(8) Uani 1 1 d . . . . .
C37 C 0.7104(3) 0.71636(10) 0.1845(2) 0.0314(8) Uani 1 1 d . . . . .
H37 H 0.7162 0.7263 0.1386 0.038 Uiso 1 1 calc R U . . .
C38 C 0.6095(3) 0.71169(9) 0.21354(19) 0.0253(7) Uani 1 1 d . . . . .
H38 H 0.5467 0.7189 0.1877 0.030 Uiso 1 1 calc R U . . .
C39 C 0.1330(3) 0.45241(9) 0.31403(18) 0.0215(7) Uani 1 1 d . . . . .
C40 C 0.1605(3) 0.48340(9) 0.28186(18) 0.0233(7) Uani 1 1 d . . . . .
H40 H 0.2073 0.4837 0.2434 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1180(3) 0.51384(9) 0.30713(18) 0.0247(7) Uani 1 1 d . . . . .
H41 H 0.1363 0.5347 0.2861 0.030 Uiso 1 1 calc R U . . .
C42 C 0.0480(3) 0.51294(9) 0.36400(19) 0.0262(7) Uani 1 1 d . . . . .
C43 C 0.0193(3) 0.48224(10) 0.3959(2) 0.0330(9) Uani 1 1 d . . . . .
H43 H -0.0284 0.4821 0.4339 0.040 Uiso 1 1 calc R U . . .
C44 C 0.0619(3) 0.45175(9) 0.3710(2) 0.0286(8) Uani 1 1 d . . . . .
H44 H 0.0432 0.4309 0.3921 0.034 Uiso 1 1 calc R U . . .
C45 C 0.2130(3) 0.39794(9) 0.33048(18) 0.0230(7) Uani 1 1 d . . . . .
H45 H 0.2205 0.4019 0.3807 0.028 Uiso 1 1 calc R U . . .
C46 C 0.2442(3) 0.36543(9) 0.29835(18) 0.0222(7) Uani 1 1 d . . . . .
C47 C 0.2902(3) 0.33729(9) 0.3352(2) 0.0292(8) Uani 1 1 d . . . . .
H47 H 0.3050 0.3380 0.3856 0.035 Uiso 1 1 calc R U . . .
C48 C 0.3136(3) 0.30823(10) 0.2951(2) 0.0326(9) Uani 1 1 d . . . . .
H48 H 0.3452 0.2892 0.3186 0.039 Uiso 1 1 calc R U . . .
C49 C 0.2903(3) 0.30726(9) 0.2201(2) 0.0299(8) Uani 1 1 d . . . . .
H49 H 0.3059 0.2878 0.1928 0.036 Uiso 1 1 calc R U . . .
C50 C 0.2428(3) 0.33615(9) 0.18665(18) 0.0225(7) Uani 1 1 d . . . . .
C51 C 0.2095(3) 0.33973(9) 0.10984(19) 0.0232(7) Uani 1 1 d . . . . .
H51 H 0.2249 0.3229 0.0756 0.028 Uiso 1 1 calc R U . . .
C52 C 0.1287(3) 0.37411(8) 0.01627(19) 0.0226(7) Uani 1 1 d . . . . .
C53 C 0.1952(3) 0.36401(9) -0.0395(2) 0.0282(8) Uani 1 1 d . . . . .
H53 H 0.2593 0.3520 -0.0284 0.034 Uiso 1 1 calc R U . . .
C54 C 0.1655(3) 0.37186(10) -0.1115(2) 0.0306(8) Uani 1 1 d . . . . .
H54 H 0.2094 0.3652 -0.1490 0.037 Uiso 1 1 calc R U . . .
C55 C 0.0704(3) 0.38969(10) -0.1274(2) 0.0314(8) Uani 1 1 d . . . . .
C56 C 0.0028(3) 0.39953(9) -0.0728(2) 0.0301(8) Uani 1 1 d . . . . .
H56 H -0.0620 0.4110 -0.0844 0.036 Uiso 1 1 calc R U . . .
C57 C 0.0330(3) 0.39200(9) -0.0009(2) 0.0268(8) Uani 1 1 d . . . . .
H57 H -0.0110 0.3989 0.0364 0.032 Uiso 1 1 calc R U . . .
C58 C -0.0489(3) 0.36442(9) 0.25240(19) 0.0245(7) Uani 1 1 d . . . . .
C59 C -0.1043(3) 0.36945(10) 0.3166(2) 0.0321(8) Uani 1 1 d . . . . .
H59 H -0.1200 0.3916 0.3324 0.038 Uiso 1 1 calc R U . . .
C60 C -0.1354(3) 0.34112(11) 0.3564(2) 0.0390(10) Uani 1 1 d . . . . .
H60 H -0.1714 0.3441 0.3995 0.047 Uiso 1 1 calc R U . . .
C61 C -0.1128(3) 0.30842(11) 0.3320(3) 0.0426(11) Uani 1 1 d . . . . .
C62 C -0.0587(3) 0.30311(10) 0.2681(3) 0.0389(10) Uani 1 1 d . . . . .
H62 H -0.0450 0.2809 0.2519 0.047 Uiso 1 1 calc R U . . .
C63 C -0.0256(3) 0.33122(9) 0.2287(2) 0.0299(8) Uani 1 1 d . . . . .
H63 H 0.0122 0.3280 0.1864 0.036 Uiso 1 1 calc R U . . .
C64 C -0.0720(3) 0.41926(9) 0.20090(18) 0.0228(7) Uani 1 1 d . . . . .
H64 H -0.1415 0.4204 0.2185 0.027 Uiso 1 1 calc R U . . .
C65 C -0.0258(3) 0.44765(9) 0.16027(18) 0.0227(7) Uani 1 1 d . . . . .
C66 C -0.0773(3) 0.47829(9) 0.1412(2) 0.0275(8) Uani 1 1 d . . . . .
H66 H -0.1478 0.4826 0.1549 0.033 Uiso 1 1 calc R U . . .
C67 C -0.0222(3) 0.50240(9) 0.1015(2) 0.0284(8) Uani 1 1 d . . . . .
H67 H -0.0558 0.5231 0.0882 0.034 Uiso 1 1 calc R U . . .
C68 C 0.0827(3) 0.49586(9) 0.08154(19) 0.0263(7) Uani 1 1 d . . . . .
H68 H 0.1201 0.5118 0.0543 0.032 Uiso 1 1 calc R U . . .
C69 C 0.1309(3) 0.46494(8) 0.10313(17) 0.0210(7) Uani 1 1 d . . . . .
C70 C 0.2431(3) 0.45474(8) 0.09168(18) 0.0219(7) Uani 1 1 d . . . . .
H70 H 0.2873 0.4670 0.0611 0.026 Uiso 1 1 calc R U . . .
C71 C 0.3845(3) 0.41555(8) 0.11567(18) 0.0218(7) Uani 1 1 d . . . . .
C72 C 0.4232(3) 0.41181(9) 0.04557(19) 0.0275(8) Uani 1 1 d . . . . .
H72 H 0.3787 0.4173 0.0047 0.033 Uiso 1 1 calc R U . . .
C73 C 0.5277(3) 0.39994(10) 0.0367(2) 0.0319(8) Uani 1 1 d . . . . .
H73 H 0.5537 0.3971 -0.0100 0.038 Uiso 1 1 calc R U . . .
C74 C 0.5928(3) 0.39233(10) 0.0981(2) 0.0313(8) Uani 1 1 d . . . . .
C75 C 0.5559(3) 0.39628(10) 0.1678(2) 0.0342(9) Uani 1 1 d . . . . .
H75 H 0.6015 0.3915 0.2085 0.041 Uiso 1 1 calc R U . . .
C76 C 0.4512(3) 0.40739(10) 0.1767(2) 0.0319(8) Uani 1 1 d . . . . .
H76 H 0.4251 0.4094 0.2234 0.038 Uiso 1 1 calc R U . . .
C77 C 0.4129(4) 0.51272(12) 0.8856(3) 0.0553(13) Uani 1 1 d . . . . .
H77A H 0.4719 0.5031 0.8599 0.083 Uiso 1 1 calc R U . . .
H77B H 0.4407 0.5231 0.9303 0.083 Uiso 1 1 calc R U . . .
H77C H 0.3766 0.5299 0.8555 0.083 Uiso 1 1 calc R U . . .
C78 C 0.3373(3) 0.48595(10) 0.9023(2) 0.0325(9) Uani 1 1 d . . . . .
C79 C 0.1506(5) 0.26393(14) 0.4986(3) 0.0685(16) Uani 1 1 d . . . . .
H79A H 0.1589 0.2464 0.4623 0.103 Uiso 1 1 calc R U . . .
H79B H 0.2180 0.2761 0.5064 0.103 Uiso 1 1 calc R U . . .
H79C H 0.0949 0.2797 0.4819 0.103 Uiso 1 1 calc R U . . .
C80 C 0.1204(3) 0.24824(11) 0.5666(3) 0.0391(10) Uani 1 1 d . . . . .
Br1 Br 0.39325(4) 0.68994(2) 0.74413(2) 0.04077(11) Uani 1 1 d . . . . .
Br2 Br 0.09401(3) 0.69783(2) -0.01331(2) 0.03353(9) Uani 1 1 d . . . . .
Br3 Br 0.39959(4) 0.45912(2) 0.42824(4) 0.06426(17) Uani 1 1 d . . . . .
Br4 Br 0.94023(4) 0.71439(2) 0.18682(3) 0.04934(13) Uani 1 1 d . . . . .
Br5 Br -0.01059(3) 0.55452(2) 0.39992(2) 0.03421(9) Uani 1 1 d . . . . .
Br6 Br 0.03091(4) 0.39998(2) -0.22667(2) 0.04800(12) Uani 1 1 d . . . . .
Br7 Br -0.15536(5) 0.26999(2) 0.38753(4) 0.0769(2) Uani 1 1 d . . . . .
Br8 Br 0.73670(4) 0.37653(2) 0.08741(3) 0.05213(13) Uani 1 1 d . . . . .
Cl1 Cl 0.86951(11) 0.63548(3) 0.48502(6) 0.0506(3) Uani 1 1 d . . . . .
Cl2 Cl 0.55364(8) 0.77724(3) 0.46002(6) 0.0379(2) Uani 1 1 d . . . . .
Cl3 Cl 0.33201(9) 0.54630(2) 0.11697(5) 0.0365(2) Uani 1 1 d . . . . .
Cl4 Cl 0.29236(11) 0.53692(3) 0.67317(6) 0.0473(3) Uani 1 1 d . . . . .
Co1 Co 0.42999(3) 0.64502(2) 0.33401(2) 0.01626(9) Uani 1 1 d . . . . .
Co2 Co 0.15029(4) 0.40218(2) 0.17976(2) 0.02014(9) Uani 1 1 d . . . . .
N1 N 0.5020(2) 0.63608(7) 0.44415(14) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.5487(2) 0.61471(6) 0.31577(14) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.4179(2) 0.63971(7) 0.21426(14) 0.0188(5) Uani 1 1 d . . . . .
N4 N 0.3155(2) 0.61007(7) 0.36376(15) 0.0208(6) Uani 1 1 d . . . . .
N5 N 0.3144(2) 0.67457(7) 0.35099(15) 0.0196(6) Uani 1 1 d . . . . .
N6 N 0.4991(2) 0.69080(7) 0.31179(14) 0.0174(5) Uani 1 1 d . . . . .
N7 N 0.1743(2) 0.42105(7) 0.28576(15) 0.0213(6) Uani 1 1 d . . . . .
N8 N 0.2210(2) 0.36444(7) 0.22546(15) 0.0206(6) Uani 1 1 d . . . . .
N9 N 0.1575(2) 0.36746(7) 0.09134(15) 0.0220(6) Uani 1 1 d . . . . .
N10 N -0.0111(2) 0.39252(7) 0.21102(15) 0.0227(6) Uani 1 1 d . . . . .
N11 N 0.0770(2) 0.44140(7) 0.14126(14) 0.0193(6) Uani 1 1 d . . . . .
N12 N 0.2769(2) 0.42773(7) 0.12640(15) 0.0208(6) Uani 1 1 d . . . . .
N13 N 0.2759(3) 0.46504(9) 0.91444(19) 0.0373(8) Uani 1 1 d . . . . .
N14 N 0.0958(3) 0.23556(11) 0.6191(2) 0.0497(10) Uani 1 1 d . . . . .
O1 O 0.9296(5) 0.64785(15) 0.5431(4) 0.151(3) Uani 1 1 d . . . . .
O2 O 0.9073(4) 0.63789(13) 0.4136(3) 0.0986(16) Uani 1 1 d . . . . .
O3 O 0.7652(3) 0.65487(10) 0.4850(2) 0.0675(10) Uani 1 1 d . . . . .
O4 O 0.8355(3) 0.60079(9) 0.49728(18) 0.0583(9) Uani 1 1 d . . . . .
O5 O 0.5608(4) 0.76494(10) 0.53290(19) 0.0747(12) Uani 1 1 d . . . . .
O6 O 0.5761(3) 0.81276(9) 0.4606(3) 0.0828(13) Uani 1 1 d . . . . .
O7 O 0.6278(3) 0.75902(9) 0.41606(18) 0.0594(9) Uani 1 1 d . . . . .
O8 O 0.4470(3) 0.77073(12) 0.4306(2) 0.0825(14) Uani 1 1 d . . . . .
O9 O 0.4393(3) 0.56013(8) 0.1256(2) 0.0580(9) Uani 1 1 d . . . . .
O10 O 0.2571(4) 0.57080(12) 0.1395(3) 0.1091(18) Uani 1 1 d . . . . .
O11 O 0.3256(3) 0.51632(8) 0.16195(17) 0.0532(9) Uani 1 1 d . . . . .
O12 O 0.3098(3) 0.53582(10) 0.04319(17) 0.0748(13) Uani 1 1 d . . . . .
O13 O 0.2387(4) 0.55964(11) 0.6219(2) 0.0958(16) Uani 1 1 d . . . . .
O14 O 0.3256(4) 0.50758(9) 0.6381(2) 0.0814(13) Uani 1 1 d . . . . .
O15 O 0.2243(6) 0.52730(16) 0.7277(3) 0.177(4) Uani 1 1 d . . . . .
O16 O 0.3823(9) 0.55362(19) 0.7010(4) 0.234(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C6 C1 C2 120.3(3) . . ?
C6 C1 N1 121.3(3) . . ?
C2 C1 N1 118.4(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 121.5(3) . . ?
C3 C4 Br1 120.0(3) . . ?
C5 C4 Br1 118.5(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
N1 C7 C8 117.7(3) . . ?
N1 C7 H7 121.2 . . ?
C8 C7 H7 121.2 . . ?
N2 C8 C9 121.6(3) . . ?
N2 C8 C7 112.9(3) . . ?
C9 C8 C7 125.5(3) . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C12 118.8(3) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 121.3(3) . . ?
N2 C12 C13 113.4(3) . . ?
C11 C12 C13 125.1(3) . . ?
N3 C13 C12 117.4(3) . . ?
N3 C13 H13 121.3 . . ?
C12 C13 H13 121.3 . . ?
C15 C14 C19 120.1(3) . . ?
C15 C14 N3 117.9(3) . . ?
C19 C14 N3 122.0(3) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 Br2 119.4(3) . . ?
C16 C17 Br2 118.9(3) . . ?
C17 C18 C19 119.1(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C14 119.9(3) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C25 C20 C21 120.6(3) . . ?
C25 C20 N4 119.1(3) . . ?
C21 C20 N4 120.2(3) . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 122.3(4) . . ?
C22 C23 Br3 118.4(3) . . ?
C24 C23 Br3 119.2(3) . . ?
C23 C24 C25 119.2(4) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C20 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C20 C25 H25 120.4 . . ?
N4 C26 C27 116.2(3) . . ?
N4 C26 H26 121.9 . . ?
C27 C26 H26 121.9 . . ?
N5 C27 C28 121.1(3) . . ?
N5 C27 C26 111.2(3) . . ?
C28 C27 C26 127.7(3) . . ?
C27 C28 C29 118.1(4) . . ?
C27 C28 H28 120.9 . . ?
C29 C28 H28 120.9 . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 118.4(4) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
N5 C31 C30 120.9(3) . . ?
N5 C31 C32 111.0(3) . . ?
C30 C31 C32 128.1(3) . . ?
N6 C32 C31 115.9(3) . . ?
N6 C32 H32 122.0 . . ?
C31 C32 H32 122.0 . . ?
C34 C33 C38 121.0(3) . . ?
C34 C33 N6 119.1(3) . . ?
C38 C33 N6 119.9(3) . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 122.0(3) . . ?
C35 C36 Br4 119.2(3) . . ?
C37 C36 Br4 118.8(3) . . ?
C36 C37 C38 119.0(3) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C33 119.3(3) . . ?
C37 C38 H38 120.3 . . ?
C33 C38 H38 120.3 . . ?
C40 C39 C44 120.5(3) . . ?
C40 C39 N7 119.3(3) . . ?
C44 C39 N7 120.2(3) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 119.3(3) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 Br5 118.6(3) . . ?
C41 C42 Br5 120.0(3) . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C39 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?
N7 C45 C46 116.5(3) . . ?
N7 C45 H45 121.8 . . ?
C46 C45 H45 121.8 . . ?
N8 C46 C47 121.2(3) . . ?
N8 C46 C45 112.1(3) . . ?
C47 C46 C45 126.7(3) . . ?
C48 C47 C46 118.3(3) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C47 C48 C49 120.5(3) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 118.3(3) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
N8 C50 C49 121.2(3) . . ?
N8 C50 C51 112.2(3) . . ?
C49 C50 C51 126.5(3) . . ?
N9 C51 C50 116.6(3) . . ?
N9 C51 H51 121.7 . . ?
C50 C51 H51 121.7 . . ?
C57 C52 C53 119.7(3) . . ?
C57 C52 N9 118.6(3) . . ?
C53 C52 N9 121.7(3) . . ?
C54 C53 C52 119.7(3) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 119.7(3) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 121.4(3) . . ?
C54 C55 Br6 118.9(3) . . ?
C56 C55 Br6 119.7(3) . . ?
C57 C56 C55 118.9(4) . . ?
C57 C56 H56 120.6 . . ?
C55 C56 H56 120.6 . . ?
C56 C57 C52 120.6(3) . . ?
C56 C57 H57 119.7 . . ?
C52 C57 H57 119.7 . . ?
C63 C58 C59 120.3(3) . . ?
C63 C58 N10 117.9(3) . . ?
C59 C58 N10 121.7(3) . . ?
C60 C59 C58 119.2(4) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C61 C60 C59 119.9(4) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 121.4(4) . . ?
C60 C61 Br7 119.2(3) . . ?
C62 C61 Br7 119.3(3) . . ?
C63 C62 C61 119.1(4) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C58 120.0(4) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 H63 120.0 . . ?
N10 C64 C65 116.3(3) . . ?
N10 C64 H64 121.8 . . ?
C65 C64 H64 121.8 . . ?
N11 C65 C66 120.9(3) . . ?
N11 C65 C64 112.8(3) . . ?
C66 C65 C64 126.3(3) . . ?
C67 C66 C65 118.9(3) . . ?
C67 C66 H66 120.5 . . ?
C65 C66 H66 120.5 . . ?
C66 C67 C68 120.2(3) . . ?
C66 C67 H67 119.9 . . ?
C68 C67 H67 119.9 . . ?
C67 C68 C69 118.4(3) . . ?
C67 C68 H68 120.8 . . ?
C69 C68 H68 120.8 . . ?
N11 C69 C68 121.4(3) . . ?
N11 C69 C70 112.5(3) . . ?
C68 C69 C70 126.0(3) . . ?
N12 C70 C69 115.9(3) . . ?
N12 C70 H70 122.1 . . ?
C69 C70 H70 122.1 . . ?
C76 C71 C72 119.9(3) . . ?
C76 C71 N12 118.8(3) . . ?
C72 C71 N12 121.3(3) . . ?
C73 C72 C71 120.2(3) . . ?
C73 C72 H72 119.9 . . ?
C71 C72 H72 119.9 . . ?
C74 C73 C72 118.9(4) . . ?
C74 C73 H73 120.5 . . ?
C72 C73 H73 120.5 . . ?
C73 C74 C75 121.5(4) . . ?
C73 C74 Br8 119.8(3) . . ?
C75 C74 Br8 118.7(3) . . ?
C76 C75 C74 119.6(4) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C75 C76 C71 119.9(3) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 H76 120.0 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N13 C78 C77 178.6(5) . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N14 C80 C79 178.8(5) . . ?
O1 Cl1 O2 120.7(4) . . ?
O1 Cl1 O4 111.4(3) . . ?
O2 Cl1 O4 108.6(3) . . ?
O1 Cl1 O3 105.1(3) . . ?
O2 Cl1 O3 106.8(3) . . ?
O4 Cl1 O3 102.5(2) . . ?
O6 Cl2 O5 108.7(3) . . ?
O6 Cl2 O8 110.9(3) . . ?
O5 Cl2 O8 108.2(3) . . ?
O6 Cl2 O7 111.0(2) . . ?
O5 Cl2 O7 110.4(2) . . ?
O8 Cl2 O7 107.7(2) . . ?
O10 Cl3 O12 111.9(3) . . ?
O10 Cl3 O9 109.4(3) . . ?
O12 Cl3 O9 110.3(2) . . ?
O10 Cl3 O11 109.2(3) . . ?
O12 Cl3 O11 107.4(2) . . ?
O9 Cl3 O11 108.6(2) . . ?
O16 Cl4 O14 108.3(5) . . ?
O16 Cl4 O15 111.7(6) . . ?
O14 Cl4 O15 108.3(3) . . ?
O16 Cl4 O13 107.1(4) . . ?
O14 Cl4 O13 110.2(3) . . ?
O15 Cl4 O13 111.2(3) . . ?
N5 Co1 N2 179.56(12) . . ?
N5 Co1 N6 79.88(11) . . ?
N2 Co1 N6 99.98(11) . . ?
N5 Co1 N4 79.81(11) . . ?
N2 Co1 N4 100.34(11) . . ?
N6 Co1 N4 159.68(11) . . ?
N5 Co1 N1 102.95(11) . . ?
N2 Co1 N1 77.48(11) . . ?
N6 Co1 N1 99.67(10) . . ?
N4 Co1 N1 84.57(10) . . ?
N5 Co1 N3 101.94(11) . . ?
N2 Co1 N3 77.63(11) . . ?
N6 Co1 N3 83.79(10) . . ?
N4 Co1 N3 100.77(10) . . ?
N1 Co1 N3 155.09(10) . . ?
N8 Co2 N11 175.50(12) . . ?
N8 Co2 N7 79.52(11) . . ?
N11 Co2 N7 96.17(11) . . ?
N8 Co2 N9 78.85(11) . . ?
N11 Co2 N9 105.46(11) . . ?
N7 Co2 N9 158.37(11) . . ?
N8 Co2 N12 103.49(11) . . ?
N11 Co2 N12 78.50(11) . . ?
N7 Co2 N12 100.80(11) . . ?
N9 Co2 N12 83.62(10) . . ?
N8 Co2 N10 99.35(11) . . ?
N11 Co2 N10 78.82(11) . . ?
N7 Co2 N10 84.62(11) . . ?
N9 Co2 N10 99.56(11) . . ?
N12 Co2 N10 157.12(11) . . ?
C7 N1 C1 118.2(3) . . ?
C7 N1 Co1 110.8(2) . . ?
C1 N1 Co1 130.3(2) . . ?
C8 N2 C12 119.5(3) . . ?
C8 N2 Co1 120.2(2) . . ?
C12 N2 Co1 120.2(2) . . ?
C13 N3 C14 119.2(3) . . ?
C13 N3 Co1 110.7(2) . . ?
C14 N3 Co1 129.5(2) . . ?
C26 N4 C20 119.4(3) . . ?
C26 N4 Co1 112.7(2) . . ?
C20 N4 Co1 126.8(2) . . ?
C31 N5 C27 120.7(3) . . ?
C31 N5 Co1 119.4(2) . . ?
C27 N5 Co1 119.9(2) . . ?
C32 N6 C33 118.8(3) . . ?
C32 N6 Co1 113.6(2) . . ?
C33 N6 Co1 126.6(2) . . ?
C45 N7 C39 119.5(3) . . ?
C45 N7 Co2 112.2(2) . . ?
C39 N7 Co2 126.9(2) . . ?
C50 N8 C46 120.4(3) . . ?
C50 N8 Co2 120.2(2) . . ?
C46 N8 Co2 119.2(2) . . ?
C51 N9 C52 120.1(3) . . ?
C51 N9 Co2 111.8(2) . . ?
C52 N9 Co2 127.2(2) . . ?
C64 N10 C58 119.5(3) . . ?
C64 N10 Co2 111.4(2) . . ?
C58 N10 Co2 127.8(2) . . ?
C69 N11 C65 120.2(3) . . ?
C69 N11 Co2 120.2(2) . . ?
C65 N11 Co2 119.1(2) . . ?
C70 N12 C71 118.9(3) . . ?
C70 N12 Co2 112.4(2) . . ?
C71 N12 Co2 127.9(2) . . ?
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
C1 C6 1.387(5) . ?
C1 C2 1.392(5) . ?
C1 N1 1.424(4) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(5) . ?
C4 Br1 1.901(3) . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.278(4) . ?
C7 C8 1.459(4) . ?
C7 H7 0.9300 . ?
C8 N2 1.346(4) . ?
C8 C9 1.388(5) . ?
C9 C10 1.380(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(5) . ?
C11 H11 0.9300 . ?
C12 N2 1.351(4) . ?
C12 C13 1.454(5) . ?
C13 N3 1.283(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(5) . ?
C14 C19 1.399(5) . ?
C14 N3 1.417(4) . ?
C15 C16 1.387(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C17 Br2 1.899(3) . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.388(5) . ?
C20 C21 1.390(5) . ?
C20 N4 1.431(4) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(6) . ?
C23 Br3 1.895(4) . ?
C24 C25 1.385(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N4 1.296(4) . ?
C26 C27 1.453(5) . ?
C26 H26 0.9300 . ?
C27 N5 1.348(4) . ?
C27 C28 1.387(5) . ?
C28 C29 1.389(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(5) . ?
C30 H30 0.9300 . ?
C31 N5 1.345(4) . ?
C31 C32 1.452(5) . ?
C32 N6 1.283(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.384(5) . ?
C33 C38 1.387(5) . ?
C33 N6 1.433(4) . ?
C34 C35 1.380(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.373(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.376(6) . ?
C36 Br4 1.898(3) . ?
C37 C38 1.386(5) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.388(5) . ?
C39 C44 1.391(5) . ?
C39 N7 1.426(4) . ?
C40 C41 1.381(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.381(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(5) . ?
C42 Br5 1.898(3) . ?
C43 C44 1.381(5) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 N7 1.290(4) . ?
C45 C46 1.452(5) . ?
C45 H45 0.9300 . ?
C46 N8 1.349(4) . ?
C46 C47 1.391(5) . ?
C47 C48 1.383(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.388(5) . ?
C48 H48 0.9300 . ?
C49 C50 1.392(5) . ?
C49 H49 0.9300 . ?
C50 N8 1.342(4) . ?
C50 C51 1.450(5) . ?
C51 N9 1.290(4) . ?
C51 H51 0.9300 . ?
C52 C57 1.391(5) . ?
C52 C53 1.394(5) . ?
C52 N9 1.424(4) . ?
C53 C54 1.382(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.380(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.383(5) . ?
C55 Br6 1.898(4) . ?
C56 C57 1.380(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 C63 1.394(5) . ?
C58 C59 1.398(5) . ?
C58 N10 1.418(4) . ?
C59 C60 1.383(5) . ?
C59 H59 0.9300 . ?
C60 C61 1.378(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.388(6) . ?
C61 Br7 1.892(4) . ?
C62 C63 1.379(5) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 N10 1.289(4) . ?
C64 C65 1.459(5) . ?
C64 H64 0.9300 . ?
C65 N11 1.351(4) . ?
C65 C66 1.385(5) . ?
C66 C67 1.382(5) . ?
C66 H66 0.9300 . ?
C67 C68 1.383(5) . ?
C67 H67 0.9300 . ?
C68 C69 1.389(5) . ?
C68 H68 0.9300 . ?
C69 N11 1.343(4) . ?
C69 C70 1.462(5) . ?
C70 N12 1.285(4) . ?
C70 H70 0.9300 . ?
C71 C76 1.389(5) . ?
C71 C72 1.395(5) . ?
C71 N12 1.430(4) . ?
C72 C73 1.384(5) . ?
C72 H72 0.9300 . ?
C73 C74 1.380(5) . ?
C73 H73 0.9300 . ?
C74 C75 1.382(5) . ?
C74 Br8 1.894(4) . ?
C75 C76 1.377(5) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 C78 1.438(6) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 N13 1.138(5) . ?
C79 C80 1.448(7) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 N14 1.132(6) . ?
Cl1 O1 1.354(5) . ?
Cl1 O2 1.409(4) . ?
Cl1 O4 1.431(3) . ?
Cl1 O3 1.489(4) . ?
Cl2 O6 1.407(4) . ?
Cl2 O5 1.414(4) . ?
Cl2 O8 1.418(4) . ?
Cl2 O7 1.432(3) . ?
Cl3 O10 1.401(4) . ?
Cl3 O12 1.422(3) . ?
Cl3 O9 1.429(3) . ?
Cl3 O11 1.429(3) . ?
Cl4 O16 1.362(7) . ?
Cl4 O14 1.378(3) . ?
Cl4 O15 1.384(4) . ?
Cl4 O13 1.427(4) . ?
Co1 N5 1.866(3) . ?
Co1 N2 1.918(3) . ?
Co1 N6 2.020(3) . ?
Co1 N4 2.049(3) . ?
Co1 N1 2.189(3) . ?
Co1 N3 2.196(3) . ?
Co2 N8 1.880(3) . ?
Co2 N11 1.889(3) . ?
Co2 N7 2.079(3) . ?
Co2 N9 2.109(3) . ?
Co2 N12 2.123(3) . ?
Co2 N10 2.128(3) . ?
