#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:47:37 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704179.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_7704179
loop_
_publ_author_name
'Zhu, Xiao-Quan'
'Cao, Wen-Hai'
'Su, Shao-Dong'
'Wu, Xin-Tao'
'Sheng, Tian-Lu'
_publ_section_title
;
 Effects of ligand substituents on the single-molecule magnetic behavior
 of quinonoid-bridged dicobalt compounds.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6738
_journal_page_last               6743
_journal_paper_doi               10.1039/d0dt00033g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C173 H208 Cl6 Co4 N22 O28'
_chemical_formula_weight         3492.03
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-24 deposited with the CCDC.	2020-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.933(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.947(5)
_cell_length_b                   16.237(4)
_cell_length_c                   31.011(6)
_cell_measurement_reflns_used    25005
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0556
_cell_volume                     8651(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            70192
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.490
_diffrn_reflns_theta_min         2.056
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'RIGAKU/MSC(2004), CrystalClear Version 1.3.6 was used for absorption correction.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3667
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1067
_refine_ls_number_reflns         19757
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0679
_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)+(0.1074P)²+8.0444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1830
_refine_ls_wR_factor_ref         0.1950
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16507
_reflns_number_total             19757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00033g2.cif
_cod_data_source_block           a_CCDC2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7704177--7704179.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7704179
_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+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
Co1 Co 0.01531(2) 0.02348(2) -0.14835(2) 0.02135(10) Uani 1 1 d . . . . .
Co2 Co 0.40785(2) -0.05224(2) -0.18004(2) 0.02121(10) Uani 1 1 d . . . . .
O1 O 0.09149(11) 0.08248(12) -0.17231(7) 0.0259(4) Uani 1 1 d . . . . .
O2 O 0.10579(11) -0.06160(12) -0.13234(7) 0.0262(4) Uani 1 1 d . . . . .
O3 O 0.31684(11) 0.03207(12) -0.19566(7) 0.0259(4) Uani 1 1 d . . . . .
O4 O 0.33697(10) -0.10533(12) -0.15002(7) 0.0253(4) Uani 1 1 d . . . . .
O5 O 0.20594(13) 0.15000(13) -0.19718(9) 0.0375(5) Uani 1 1 d . . . . .
O6 O 0.23543(13) -0.16587(13) -0.11302(8) 0.0357(5) Uani 1 1 d . . . . .
N1 N -0.04804(13) -0.06790(15) -0.12435(8) 0.0258(5) Uani 1 1 d . . . . .
N2 N -0.07232(13) -0.01213(15) -0.21750(8) 0.0248(5) Uani 1 1 d . . . . .
N3 N -0.05391(12) 0.13821(15) -0.16372(8) 0.0244(5) Uani 1 1 d . . . . .
N4 N 0.05335(13) 0.06643(14) -0.07623(8) 0.0231(4) Uani 1 1 d . . . . .
N5 N 0.41854(13) -0.17887(15) -0.20075(8) 0.0260(5) Uani 1 1 d . . . . .
N6 N 0.50838(12) -0.09291(15) -0.11168(8) 0.0250(5) Uani 1 1 d . . . . .
N7 N 0.48693(13) 0.05355(15) -0.16674(9) 0.0287(5) Uani 1 1 d . . . . .
N8 N 0.40121(13) -0.03274(16) -0.25490(9) 0.0284(5) Uani 1 1 d . . . . .
C1 C 0.15093(14) 0.04185(16) -0.16796(9) 0.0210(5) Uani 1 1 d . . . . .
C2 C 0.15926(14) -0.04242(16) -0.14454(9) 0.0207(5) Uani 1 1 d . . . . .
C3 C 0.22445(15) -0.09144(17) -0.13649(10) 0.0246(5) Uani 1 1 d . . . . .
C4 C 0.27763(14) -0.06552(17) -0.15395(9) 0.0216(5) Uani 1 1 d . . . . .
C5 C 0.26744(14) 0.01713(16) -0.17912(9) 0.0217(5) Uani 1 1 d . . . . .
C6 C 0.20813(15) 0.07019(17) -0.18188(10) 0.0249(5) Uani 1 1 d . . . . .
C7 C -0.12874(15) -0.06353(19) -0.16176(10) 0.0284(6) Uani 1 1 d . . . . .
H7A H -0.1525 -0.0122 -0.1588 0.034 Uiso 1 1 calc R U . . .
H7B H -0.1590 -0.1085 -0.1576 0.034 Uiso 1 1 calc R U . . .
C8 C -0.12988(16) -0.06875(19) -0.21127(10) 0.0287(6) Uani 1 1 d . . . . .
H8A H -0.1186 -0.1249 -0.2170 0.034 Uiso 1 1 calc R U . . .
H8B H -0.1817 -0.0553 -0.2348 0.034 Uiso 1 1 calc R U . . .
C9 C -0.10882(16) 0.06621(19) -0.24092(10) 0.0287(6) Uani 1 1 d . . . . .
H9A H -0.1567 0.0542 -0.2686 0.034 Uiso 1 1 calc R U . . .
H9B H -0.0740 0.0946 -0.2516 0.034 Uiso 1 1 calc R U . . .
C10 C -0.12668(15) 0.12194(19) -0.20740(10) 0.0273(6) Uani 1 1 d . . . . .
H10A H -0.1483 0.1736 -0.2232 0.033 Uiso 1 1 calc R U . . .
H10B H -0.1649 0.0958 -0.1987 0.033 Uiso 1 1 calc R U . . .
C11 C -0.06826(15) 0.15036(18) -0.12067(10) 0.0268(5) Uani 1 1 d . . . . .
H11A H -0.1054 0.1097 -0.1200 0.032 Uiso 1 1 calc R U . . .
H11B H -0.0902 0.2046 -0.1215 0.032 Uiso 1 1 calc R U . . .
C12 C 0.00799(16) 0.14188(18) -0.07598(10) 0.0283(6) Uani 1 1 d . . . . .
H12A H 0.0399 0.1901 -0.0731 0.034 Uiso 1 1 calc R U . . .
H12B H -0.0035 0.1402 -0.0483 0.034 Uiso 1 1 calc R U . . .
C13 C 0.03898(16) -0.00260(19) -0.04926(10) 0.0287(6) Uani 1 1 d . . . . .
H13A H 0.0426 0.0177 -0.0190 0.034 Uiso 1 1 calc R U . . .
H13B H 0.0786 -0.0445 -0.0429 0.034 Uiso 1 1 calc R U . . .
C14 C -0.04096(16) -0.04033(18) -0.07703(10) 0.0267(6) Uani 1 1 d . . . . .
H14A H -0.0481 -0.0869 -0.0597 0.032 Uiso 1 1 calc R U . . .
H14B H -0.0810 0.0001 -0.0810 0.032 Uiso 1 1 calc R U . . .
C15 C -0.01340(16) -0.15218(18) -0.12030(11) 0.0294(6) Uani 1 1 d . . . . .
H15A H 0.0404 -0.1495 -0.0971 0.035 Uiso 1 1 calc R U . . .
H15B H -0.0131 -0.1658 -0.1507 0.035 Uiso 1 1 calc R U . . .
C16 C -0.05229(18) -0.2224(2) -0.10637(12) 0.0344(6) Uani 1 1 d . . . . .
C17 C -0.1159(2) -0.2637(2) -0.14031(14) 0.0425(8) Uani 1 1 d . . . . .
H17A H -0.1379 -0.2452 -0.1716 0.051 Uiso 1 1 calc R U . . .
C18 C -0.1468(3) -0.3328(3) -0.12763(19) 0.0594(12) Uani 1 1 d . . . . .
H18A H -0.1894 -0.3599 -0.1504 0.071 Uiso 1 1 calc R U . . .
C19 C -0.1144(4) -0.3608(3) -0.0816(2) 0.0757(16) Uani 1 1 d . . . . .
H19A H -0.1348 -0.4072 -0.0734 0.091 Uiso 1 1 calc R U . . .
C20 C -0.0519(4) -0.3206(3) -0.04769(19) 0.0796(17) Uani 1 1 d . . . . .
H20A H -0.0302 -0.3398 -0.0165 0.095 Uiso 1 1 calc R U . . .
C21 C -0.0209(3) -0.2507(3) -0.06001(15) 0.0549(10) Uani 1 1 d . . . . .
H21A H 0.0210 -0.2232 -0.0368 0.066 Uiso 1 1 calc R U . . .
C22 C -0.03253(16) -0.05332(18) -0.24445(10) 0.0270(6) Uani 1 1 d . . . . .
H22A H -0.0053 -0.1013 -0.2265 0.032 Uiso 1 1 calc R U . . .
H22B H 0.0064 -0.0158 -0.2457 0.032 Uiso 1 1 calc R U . . .
C23 C -0.08380(16) -0.08053(19) -0.29483(10) 0.0291(6) Uani 1 1 d . . . . .
C24 C -0.1000(2) -0.0276(2) -0.33274(12) 0.0382(7) Uani 1 1 d . . . . .
H24A H -0.0801 0.0257 -0.3272 0.046 Uiso 1 1 calc R U . . .
C25 C -0.1455(2) -0.0528(2) -0.37876(12) 0.0449(8) Uani 1 1 d . . . . .
H25A H -0.1566 -0.0164 -0.4039 0.054 Uiso 1 1 calc R U . . .
C26 C -0.1745(2) -0.1320(3) -0.38752(13) 0.0464(9) Uani 1 1 d . . . . .
H26A H -0.2053 -0.1489 -0.4185 0.056 Uiso 1 1 calc R U . . .
C27 C -0.15768(19) -0.1861(2) -0.35002(13) 0.0395(7) Uani 1 1 d . . . . .
H27A H -0.1770 -0.2396 -0.3557 0.047 Uiso 1 1 calc R U . . .
C28 C -0.11196(18) -0.1605(2) -0.30394(12) 0.0335(6) Uani 1 1 d . . . . .
H28A H -0.1000 -0.1974 -0.2789 0.040 Uiso 1 1 calc R U . . .
C29 C -0.01111(15) 0.21078(17) -0.17173(10) 0.0270(5) Uani 1 1 d . . . . .
H29A H -0.0061 0.2019 -0.2012 0.032 Uiso 1 1 calc R U . . .
H29B H 0.0410 0.2118 -0.1463 0.032 Uiso 1 1 calc R U . . .
C30 C -0.04777(16) 0.29421(18) -0.17409(11) 0.0286(6) Uani 1 1 d . . . . .
C31 C -0.0294(2) 0.3418(2) -0.13360(13) 0.0402(7) Uani 1 1 d . . . . .
H31A H 0.0054 0.3210 -0.1044 0.048 Uiso 1 1 calc R U . . .
C32 C -0.0610(2) 0.4189(2) -0.13527(15) 0.0478(8) Uani 1 1 d . . . . .
H32A H -0.0480 0.4491 -0.1075 0.057 Uiso 1 1 calc R U . . .
C33 C -0.1122(2) 0.4512(2) -0.17850(16) 0.0478(9) Uani 1 1 d . . . . .
H33A H -0.1338 0.5031 -0.1800 0.057 Uiso 1 1 calc R U . . .
C34 C -0.1307(2) 0.4057(2) -0.21937(14) 0.0460(8) Uani 1 1 d . . . . .
H34A H -0.1649 0.4272 -0.2485 0.055 Uiso 1 1 calc R U . . .
C35 C -0.09893(19) 0.3281(2) -0.21743(12) 0.0366(7) Uani 1 1 d . . . . .
H35A H -0.1118 0.2982 -0.2453 0.044 Uiso 1 1 calc R U . . .
C36 C 0.13893(15) 0.08455(18) -0.05675(10) 0.0261(5) Uani 1 1 d . . . . .
H36A H 0.1658 0.0335 -0.0564 0.031 Uiso 1 1 calc R U . . .
H36B H 0.1474 0.1217 -0.0786 0.031 Uiso 1 1 calc R U . . .
C37 C 0.17619(15) 0.12160(19) -0.00793(10) 0.0289(6) Uani 1 1 d . . . . .
C38 C 0.20051(17) 0.0733(2) 0.03293(11) 0.0363(7) Uani 1 1 d . . . . .
H38A H 0.1940 0.0165 0.0304 0.044 Uiso 1 1 calc R U . . .
C39 C 0.23479(18) 0.1105(3) 0.07785(12) 0.0453(9) Uani 1 1 d . . . . .
H39A H 0.2508 0.0783 0.1051 0.054 Uiso 1 1 calc R U . . .
C40 C 0.2447(2) 0.1940(3) 0.08174(14) 0.0541(10) Uani 1 1 d . . . . .
H40A H 0.2670 0.2184 0.1117 0.065 Uiso 1 1 calc R U . . .
C41 C 0.2220(2) 0.2420(3) 0.04173(15) 0.0567(11) Uani 1 1 d . . . . .
H41A H 0.2294 0.2987 0.0445 0.068 Uiso 1 1 calc R U . . .
C42 C 0.1882(2) 0.2059(2) -0.00280(13) 0.0445(8) Uani 1 1 d . . . . .
H42A H 0.1732 0.2388 -0.0298 0.053 Uiso 1 1 calc R U . . .
C43 C 0.47337(17) -0.22275(19) -0.15686(11) 0.0308(6) Uani 1 1 d . . . . .
H43A H 0.4948 -0.2705 -0.1659 0.037 Uiso 1 1 calc R U . . .
H43B H 0.4452 -0.2418 -0.1389 0.037 Uiso 1 1 calc R U . . .
C44 C 0.53881(16) -0.16657(19) -0.12604(10) 0.0299(6) Uani 1 1 d . . . . .
H44A H 0.5734 -0.1962 -0.0979 0.036 Uiso 1 1 calc R U . . .
H44B H 0.5686 -0.1497 -0.1434 0.036 Uiso 1 1 calc R U . . .
C45 C 0.56797(16) -0.0257(2) -0.09622(10) 0.0309(6) Uani 1 1 d . . . . .
H45A H 0.6192 -0.0495 -0.0790 0.037 Uiso 1 1 calc R U . . .
H45B H 0.5580 0.0111 -0.0748 0.037 Uiso 1 1 calc R U . . .
C46 C 0.56670(16) 0.0226(2) -0.13784(11) 0.0311(6) Uani 1 1 d . . . . .
H46A H 0.6025 0.0686 -0.1266 0.037 Uiso 1 1 calc R U . . .
H46B H 0.5833 -0.0122 -0.1572 0.037 Uiso 1 1 calc R U . . .
C47 C 0.48181(18) 0.08525(19) -0.21353(11) 0.0319(6) Uani 1 1 d . . . . .
H47A H 0.5291 0.1149 -0.2085 0.038 Uiso 1 1 calc R U . . .
H47B H 0.4385 0.1233 -0.2271 0.038 Uiso 1 1 calc R U . . .
C48 C 0.47067(17) 0.01491(19) -0.24769(11) 0.0313(6) Uani 1 1 d . . . . .
H48A H 0.4658 0.0366 -0.2780 0.038 Uiso 1 1 calc R U . . .
H48B H 0.5159 -0.0208 -0.2352 0.038 Uiso 1 1 calc R U . . .
C49 C 0.40665(17) -0.11567(19) -0.27469(10) 0.0308(6) Uani 1 1 d . . . . .
H49A H 0.3547 -0.1374 -0.2926 0.037 Uiso 1 1 calc R U . . .
H49B H 0.4315 -0.1100 -0.2962 0.037 Uiso 1 1 calc R U . . .
C50 C 0.45246(16) -0.17452(19) -0.23570(10) 0.0289(6) Uani 1 1 d . . . . .
H50A H 0.4518 -0.2287 -0.2490 0.035 Uiso 1 1 calc R U . . .
H50B H 0.5061 -0.1563 -0.2201 0.035 Uiso 1 1 calc R U . . .
C51 C 0.33965(15) -0.21926(18) -0.22125(10) 0.0257(5) Uani 1 1 d . . . . .
H51A H 0.3028 -0.1812 -0.2435 0.031 Uiso 1 1 calc R U . . .
H51B H 0.3239 -0.2280 -0.1956 0.031 Uiso 1 1 calc R U . . .
C52 C 0.33345(15) -0.30031(18) -0.24643(10) 0.0273(6) Uani 1 1 d . . . . .
C53 C 0.35305(18) -0.3742(2) -0.22067(11) 0.0341(6) Uani 1 1 d . . . . .
H53A H 0.3716 -0.3729 -0.1877 0.041 Uiso 1 1 calc R U . . .
C54 C 0.34502(19) -0.4493(2) -0.24381(13) 0.0388(7) Uani 1 1 d . . . . .
H54A H 0.3581 -0.4979 -0.2263 0.047 Uiso 1 1 calc R U . . .
C55 C 0.31764(18) -0.4520(2) -0.29268(13) 0.0383(7) Uani 1 1 d . . . . .
H55A H 0.3128 -0.5023 -0.3080 0.046 Uiso 1 1 calc R U . . .
C56 C 0.29741(18) -0.3799(2) -0.31899(12) 0.0370(7) Uani 1 1 d . . . . .
H56A H 0.2790 -0.3818 -0.3519 0.044 Uiso 1 1 calc R U . . .
C57 C 0.30478(16) -0.3046(2) -0.29599(11) 0.0313(6) Uani 1 1 d . . . . .
H57A H 0.2904 -0.2564 -0.3138 0.038 Uiso 1 1 calc R U . . .
C58 C 0.48527(15) -0.11095(18) -0.07181(9) 0.0252(5) Uani 1 1 d . . . . .
H58A H 0.4491 -0.1568 -0.0812 0.030 Uiso 1 1 calc R U . . .
H58B H 0.4578 -0.0635 -0.0675 0.030 Uiso 1 1 calc R U . . .
C59 C 0.55200(16) -0.13142(19) -0.02439(10) 0.0272(6) Uani 1 1 d . . . . .
C60 C 0.59080(17) -0.0697(2) 0.00862(10) 0.0318(6) Uani 1 1 d . . . . .
H60A H 0.5755 -0.0151 0.0015 0.038 Uiso 1 1 calc R U . . .
C61 C 0.65146(19) -0.0888(2) 0.05167(11) 0.0412(8) Uani 1 1 d . . . . .
H61A H 0.6768 -0.0470 0.0731 0.049 Uiso 1 1 calc R U . . .
C62 C 0.67439(19) -0.1687(3) 0.06287(12) 0.0446(8) Uani 1 1 d . . . . .
H62A H 0.7157 -0.1811 0.0917 0.054 Uiso 1 1 calc R U . . .
C63 C 0.6361(2) -0.2311(2) 0.03128(12) 0.0428(8) Uani 1 1 d . . . . .
H63A H 0.6514 -0.2855 0.0391 0.051 Uiso 1 1 calc R U . . .
C64 C 0.57514(19) -0.2127(2) -0.01201(11) 0.0335(6) Uani 1 1 d . . . . .
H64A H 0.5494 -0.2550 -0.0330 0.040 Uiso 1 1 calc R U . . .
C65 C 0.46090(16) 0.11624(18) -0.14078(10) 0.0275(5) Uani 1 1 d . . . . .
H65A H 0.4435 0.0865 -0.1199 0.033 Uiso 1 1 calc R U . . .
H65B H 0.4158 0.1442 -0.1642 0.033 Uiso 1 1 calc R U . . .
C66 C 0.51758(16) 0.18158(18) -0.11132(10) 0.0280(6) Uani 1 1 d . . . . .
C67 C 0.5538(2) 0.2365(2) -0.13028(12) 0.0389(7) Uani 1 1 d . . . . .
H67A H 0.5453 0.2319 -0.1620 0.047 Uiso 1 1 calc R U . . .
C68 C 0.6021(2) 0.2974(3) -0.10230(13) 0.0502(9) Uani 1 1 d . . . . .
H68A H 0.6271 0.3324 -0.1151 0.060 Uiso 1 1 calc R U . . .
C69 C 0.6139(2) 0.3071(2) -0.05535(14) 0.0500(9) Uani 1 1 d . . . . .
H69A H 0.6465 0.3486 -0.0368 0.060 Uiso 1 1 calc R U . . .
C70 C 0.5772(2) 0.2549(2) -0.03626(12) 0.0438(8) Uani 1 1 d . . . . .
H70A H 0.5838 0.2618 -0.0050 0.053 Uiso 1 1 calc R U . . .
C71 C 0.52991(19) 0.1916(2) -0.06414(11) 0.0352(6) Uani 1 1 d . . . . .
H71A H 0.5063 0.1556 -0.0509 0.042 Uiso 1 1 calc R U . . .
C72 C 0.32725(16) 0.00947(19) -0.28738(10) 0.0294(6) Uani 1 1 d . . . . .
H72A H 0.3276 0.0651 -0.2759 0.035 Uiso 1 1 calc R U . . .
H72B H 0.2837 -0.0193 -0.2856 0.035 Uiso 1 1 calc R U . . .
C73 C 0.3140(2) 0.0138(2) -0.33898(12) 0.0395(8) Uani 1 1 d . . . . .
C74 C 0.2674(2) -0.0464(3) -0.37156(13) 0.0506(10) Uani 1 1 d . . . . .
H74A H 0.2449 -0.0881 -0.3610 0.061 Uiso 1 1 calc R U . . .
C75 C 0.2547(3) -0.0444(3) -0.41873(15) 0.0725(16) Uani 1 1 d . . . . .
H75A H 0.2240 -0.0848 -0.4393 0.087 Uiso 1 1 calc R U . . .
C76 C 0.2860(4) 0.0150(4) -0.43552(17) 0.0790(18) Uani 1 1 d . . . . .
H76A H 0.2772 0.0152 -0.4674 0.095 Uiso 1 1 calc R U . . .
C77 C 0.3313(3) 0.0758(4) -0.40486(19) 0.0722(16) Uani 1 1 d . . . . .
H77A H 0.3532 0.1167 -0.4164 0.087 Uiso 1 1 calc R U . . .
C78 C 0.3449(2) 0.0764(3) -0.35614(15) 0.0531(10) Uani 1 1 d . . . . .
H78A H 0.3740 0.1183 -0.3361 0.064 Uiso 1 1 calc R U . . .
C79 C 0.2640(3) -0.1549(3) -0.06205(15) 0.0594(11) Uani 1 1 d . . . . .
H79A H 0.2664 -0.2074 -0.0472 0.089 Uiso 1 1 calc R U . . .
H79B H 0.2294 -0.1192 -0.0554 0.089 Uiso 1 1 calc R U . . .
H79C H 0.3150 -0.1309 -0.0498 0.089 Uiso 1 1 calc R U . . .
C80 C 0.1771(2) 0.1584(2) -0.24544(15) 0.0506(9) Uani 1 1 d . . . . .
H80A H 0.1834 0.2144 -0.2532 0.076 Uiso 1 1 calc R U . . .
H80B H 0.1228 0.1443 -0.2596 0.076 Uiso 1 1 calc R U . . .
H80C H 0.2048 0.1224 -0.2575 0.076 Uiso 1 1 calc R U . . .
N9 N -0.3007(3) -0.0348(3) -0.3423(2) 0.0839(13) Uani 1 1 d . . . . .
C81 C -0.3509(3) -0.1847(3) -0.35329(16) 0.0620(12) Uani 1 1 d . . . . .
H81A H -0.3865 -0.1909 -0.3388 0.093 Uiso 1 1 calc R U . . .
H81B H -0.3083 -0.2224 -0.3389 0.093 Uiso 1 1 calc R U . . .
H81C H -0.3774 -0.1961 -0.3867 0.093 Uiso 1 1 calc R U . . .
C82 C -0.3220(3) -0.1025(3) -0.34654(16) 0.0582(10) Uani 1 1 d . . . . .
N10 N 0.0474(4) -0.2833(3) -0.19615(19) 0.0906(15) Uani 1 1 d . . . . .
C83 C 0.1155(5) -0.3208(4) -0.1078(2) 0.097(2) Uani 1 1 d . . . . .
H83A H 0.0806 -0.3544 -0.1002 0.146 Uiso 1 1 calc R U . . .
H83B H 0.1279 -0.2719 -0.0887 0.146 Uiso 1 1 calc R U . . .
H83C H 0.1623 -0.3511 -0.1016 0.146 Uiso 1 1 calc R U . . .
C84 C 0.0795(4) -0.2991(3) -0.1564(2) 0.0706(13) Uani 1 1 d . . . . .
N11 N 0.6032(6) -0.4615(7) 0.0067(3) 0.167(4) Uani 1 1 d . . . . .
C85 C 0.4904(5) -0.4691(9) -0.0811(4) 0.199(5) Uani 1 1 d . U . . .
H85A H 0.5119 -0.4853 -0.1028 0.298 Uiso 1 1 d R U . . .
H85B H 0.4667 -0.4158 -0.0899 0.298 Uiso 1 1 d R U . . .
H85C H 0.4519 -0.5085 -0.0821 0.298 Uiso 1 1 d R U . . .
C86 C 0.5534(5) -0.4648(6) -0.0317(4) 0.127(3) Uani 1 1 d . . . . .
Cl1 Cl 0.19289(5) -0.31490(6) -0.45538(3) 0.0458(2) Uani 1 1 d . . . . .
O7 O 0.26072(17) -0.3648(2) -0.44374(12) 0.0635(8) Uani 1 1 d . . . . .
O8 O 0.1789(2) -0.2671(3) -0.49668(13) 0.0962(15) Uani 1 1 d . . . . .
O9 O 0.2057(2) -0.2603(2) -0.41619(13) 0.0736(9) Uani 1 1 d . . . . .
O10 O 0.12699(18) -0.3656(2) -0.46330(12) 0.0647(8) Uani 1 1 d . . . . .
Cl2 Cl 0.34764(4) -0.69461(5) -0.26952(3) 0.03518(17) Uani 1 1 d . . . . .
O11 O 0.3374(3) -0.7781(2) -0.2826(2) 0.1128(17) Uani 1 1 d . . . . .
O12 O 0.41723(16) -0.6829(3) -0.22790(10) 0.0933(15) Uani 1 1 d . . . . .
O13 O 0.35262(16) -0.6480(2) -0.30716(9) 0.0547(7) Uani 1 1 d . . . . .
O14 O 0.28269(14) -0.66584(19) -0.26166(10) 0.0505(7) Uani 1 1 d . . . . .
Cl3 Cl 0.3640(3) -0.2869(3) -0.09975(17) 0.1232(13) Uani 0.5 1 d D . P . .
Cl4 Cl 0.2976(3) -0.4226(3) -0.0793(2) 0.1516(19) Uani 0.5 1 d D . P . .
C87 C 0.2818(10) -0.3556(10) -0.1261(6) 0.147(7) Uani 0.5 1 d D U P . .
H87A H 0.2328 -0.3264 -0.1355 0.176 Uiso 0.5 1 calc R U P . .
H87B H 0.2823 -0.3843 -0.1534 0.176 Uiso 0.5 1 calc R U 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'
H H 0.0000 0.0000 '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
O2 Co1 O1 76.69(7) . . ?
O2 Co1 N4 94.89(8) . . ?
O1 Co1 N4 103.83(8) . . ?
O2 Co1 N2 105.56(9) . . ?
O1 Co1 N2 97.19(8) . . ?
N4 Co1 N2 153.54(8) . . ?
O2 Co1 N3 163.67(8) . . ?
O1 Co1 N3 88.46(8) . . ?
N4 Co1 N3 81.93(9) . . ?
N2 Co1 N3 82.77(9) . . ?
O2 Co1 N1 89.07(8) . . ?
O1 Co1 N1 164.94(8) . . ?
N4 Co1 N1 81.96(9) . . ?
N2 Co1 N1 81.76(9) . . ?
N3 Co1 N1 106.23(9) . . ?
O3 Co2 O4 75.76(7) . . ?
O3 Co2 N5 135.71(8) . . ?
O4 Co2 N5 84.30(8) . . ?
O3 Co2 N7 87.84(8) . . ?
O4 Co2 N7 138.11(9) . . ?
N5 Co2 N7 130.41(9) . . ?
O3 Co2 N6 133.75(8) . . ?
O4 Co2 N6 84.77(8) . . ?
N5 Co2 N6 81.71(9) . . ?
N7 Co2 N6 79.34(9) . . ?
O3 Co2 N8 89.26(8) . . ?
O4 Co2 N8 136.74(8) . . ?
N5 Co2 N8 78.76(9) . . ?
N7 Co2 N8 79.90(10) . . ?
N6 Co2 N8 130.69(8) . . ?
C1 O1 Co1 115.90(17) . . ?
C2 O2 Co1 116.57(17) . . ?
C5 O3 Co2 117.31(17) . . ?
C4 O4 Co2 117.11(17) . . ?
C80 O5 C6 114.3(3) . . ?
C3 O6 C79 111.8(3) . . ?
C7 N1 C14 113.1(2) . . ?
C7 N1 C15 112.3(2) . . ?
C14 N1 C15 109.8(2) . . ?
C7 N1 Co1 103.32(17) . . ?
C14 N1 Co1 107.02(17) . . ?
C15 N1 Co1 110.96(16) . . ?
C9 N2 C22 110.5(2) . . ?
C9 N2 C8 112.0(2) . . ?
C22 N2 C8 111.2(2) . . ?
C9 N2 Co1 105.10(17) . . ?
C22 N2 Co1 108.40(16) . . ?
C8 N2 Co1 109.37(16) . . ?
C11 N3 C10 113.0(2) . . ?
C11 N3 C29 111.0(2) . . ?
C10 N3 C29 110.1(2) . . ?
C11 N3 Co1 103.60(16) . . ?
C10 N3 Co1 106.46(17) . . ?
C29 N3 Co1 112.48(15) . . ?
C13 N4 C12 111.8(2) . . ?
C13 N4 C36 110.1(2) . . ?
C12 N4 C36 111.2(2) . . ?
C13 N4 Co1 106.18(16) . . ?
C12 N4 Co1 109.15(16) . . ?
C36 N4 Co1 108.22(16) . . ?
C50 N5 C43 109.9(2) . . ?
C50 N5 C51 111.9(2) . . ?
C43 N5 C51 111.2(2) . . ?
C50 N5 Co2 107.04(17) . . ?
C43 N5 Co2 107.12(17) . . ?
C51 N5 Co2 109.56(16) . . ?
C44 N6 C45 110.5(2) . . ?
C44 N6 C58 112.1(2) . . ?
C45 N6 C58 108.7(2) . . ?
C44 N6 Co2 103.57(16) . . ?
C45 N6 Co2 108.03(17) . . ?
C58 N6 Co2 113.82(15) . . ?
C46 N7 C47 109.5(2) . . ?
C46 N7 C65 112.7(2) . . ?
C47 N7 C65 112.5(2) . . ?
C46 N7 Co2 106.80(18) . . ?
C47 N7 Co2 108.93(18) . . ?
C65 N7 Co2 106.12(16) . . ?
C48 N8 C49 109.0(2) . . ?
C48 N8 C72 112.7(2) . . ?
C49 N8 C72 109.9(2) . . ?
C48 N8 Co2 104.89(18) . . ?
C49 N8 Co2 107.83(17) . . ?
C72 N8 Co2 112.29(17) . . ?
O1 C1 C6 124.5(2) . . ?
O1 C1 C2 115.4(2) . . ?
C6 C1 C2 120.2(2) . . ?
O2 C2 C3 124.5(2) . . ?
O2 C2 C1 115.4(2) . . ?
C3 C2 C1 120.1(2) . . ?
O6 C3 C4 119.7(2) . . ?
O6 C3 C2 121.1(2) . . ?
C4 C3 C2 119.1(2) . . ?
O4 C4 C3 124.7(2) . . ?
O4 C4 C5 114.7(2) . . ?
C3 C4 C5 120.6(2) . . ?
O3 C5 C6 125.0(2) . . ?
O3 C5 C4 114.9(2) . . ?
C6 C5 C4 120.2(2) . . ?
O5 C6 C5 120.8(2) . . ?
O5 C6 C1 120.0(2) . . ?
C5 C6 C1 119.2(2) . . ?
N1 C7 C8 110.9(2) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N2 C8 C7 113.1(2) . . ?
N2 C8 H8A 109.0 . . ?
C7 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N2 C9 C10 111.6(2) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 C9 109.8(2) . . ?
N3 C10 H10A 109.7 . . ?
C9 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N3 C11 C12 110.0(2) . . ?
N3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N4 C12 C11 113.2(2) . . ?
N4 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
N4 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
N4 C13 C14 111.0(2) . . ?
N4 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N4 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N1 C14 C13 109.6(2) . . ?
N1 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
N1 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
N1 C15 C16 117.5(2) . . ?
N1 C15 H15A 107.9 . . ?
C16 C15 H15A 107.9 . . ?
N1 C15 H15B 107.9 . . ?
C16 C15 H15B 107.9 . . ?
H15A C15 H15B 107.2 . . ?
C21 C16 C17 118.7(3) . . ?
C21 C16 C15 119.9(3) . . ?
C17 C16 C15 121.1(3) . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C19 C18 C17 120.2(4) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C16 C21 C20 120.4(4) . . ?
C16 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
N2 C22 C23 116.8(2) . . ?
N2 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
N2 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C24 C23 C28 118.7(3) . . ?
C24 C23 C22 120.7(3) . . ?
C28 C23 C22 120.4(3) . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C26 C25 C24 120.2(3) . . ?
C26 C25 H25A 119.9 . . ?
C24 C25 H25A 119.9 . . ?
C25 C26 C27 119.7(3) . . ?
C25 C26 H26A 120.2 . . ?
C27 C26 H26A 120.2 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C27 C28 C23 120.7(3) . . ?
C27 C28 H28A 119.7 . . ?
C23 C28 H28A 119.7 . . ?
N3 C29 C30 116.1(2) . . ?
N3 C29 H29A 108.3 . . ?
C30 C29 H29A 108.3 . . ?
N3 C29 H29B 108.3 . . ?
C30 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C31 C30 C35 117.4(3) . . ?
C31 C30 C29 121.3(3) . . ?
C35 C30 C29 121.2(3) . . ?
C32 C31 C30 122.1(3) . . ?
C32 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C34 C33 C32 119.4(3) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C34 C35 C30 120.8(3) . . ?
C34 C35 H35A 119.6 . . ?
C30 C35 H35A 119.6 . . ?
C37 C36 N4 117.0(2) . . ?
C37 C36 H36A 108.1 . . ?
N4 C36 H36A 108.1 . . ?
C37 C36 H36B 108.1 . . ?
N4 C36 H36B 108.1 . . ?
H36A C36 H36B 107.3 . . ?
C42 C37 C38 118.4(3) . . ?
C42 C37 C36 119.8(3) . . ?
C38 C37 C36 121.8(3) . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 H39A 119.9 . . ?
C38 C39 H39A 119.9 . . ?
C39 C40 C41 120.3(3) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C42 119.9(4) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 121.1(4) . . ?
C41 C42 H42A 119.4 . . ?
C37 C42 H42A 119.4 . . ?
N5 C43 C44 110.9(2) . . ?
N5 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
N5 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.0 . . ?
N6 C44 C43 111.1(2) . . ?
N6 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
N6 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N6 C45 C46 111.7(2) . . ?
N6 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
N6 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
N7 C46 C45 109.8(2) . . ?
N7 C46 H46A 109.7 . . ?
C45 C46 H46A 109.7 . . ?
N7 C46 H46B 109.7 . . ?
C45 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
N7 C47 C48 110.5(2) . . ?
N7 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
N7 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
N8 C48 C47 111.0(2) . . ?
N8 C48 H48A 109.4 . . ?
C47 C48 H48A 109.4 . . ?
N8 C48 H48B 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 N8 111.0(2) . . ?
C50 C49 H49A 109.4 . . ?
N8 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
N8 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
N5 C50 C49 109.9(2) . . ?
N5 C50 H50A 109.7 . . ?
C49 C50 H50A 109.7 . . ?
N5 C50 H50B 109.7 . . ?
C49 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
N5 C51 C52 116.4(2) . . ?
N5 C51 H51A 108.2 . . ?
C52 C51 H51A 108.2 . . ?
N5 C51 H51B 108.2 . . ?
C52 C51 H51B 108.2 . . ?
H51A C51 H51B 107.3 . . ?
C57 C52 C53 118.1(3) . . ?
C57 C52 C51 121.4(3) . . ?
C53 C52 C51 120.5(3) . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C55 C54 C53 120.1(3) . . ?
C55 C54 H54A 119.9 . . ?
C53 C54 H54A 119.9 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55A 119.9 . . ?
C56 C55 H55A 119.9 . . ?
C55 C56 C57 119.8(3) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C56 C57 C52 121.0(3) . . ?
C56 C57 H57A 119.5 . . ?
C52 C57 H57A 119.5 . . ?
N6 C58 C59 115.3(2) . . ?
N6 C58 H58A 108.5 . . ?
C59 C58 H58A 108.5 . . ?
N6 C58 H58B 108.5 . . ?
C59 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C64 C59 C60 118.0(3) . . ?
C64 C59 C58 120.8(3) . . ?
C60 C59 C58 121.2(3) . . ?
C61 C60 C59 120.9(3) . . ?
C61 C60 H60A 119.5 . . ?
C59 C60 H60A 119.5 . . ?
C62 C61 C60 120.3(3) . . ?
C62 C61 H61A 119.9 . . ?
C60 C61 H61A 119.9 . . ?
C61 C62 C63 120.0(3) . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C62 C63 C64 120.2(3) . . ?
C62 C63 H63A 119.9 . . ?
C64 C63 H63A 119.9 . . ?
C63 C64 C59 120.6(3) . . ?
C63 C64 H64A 119.7 . . ?
C59 C64 H64A 119.7 . . ?
N7 C65 C66 119.2(2) . . ?
N7 C65 H65A 107.5 . . ?
C66 C65 H65A 107.5 . . ?
N7 C65 H65B 107.5 . . ?
C66 C65 H65B 107.5 . . ?
H65A C65 H65B 107.0 . . ?
C71 C66 C67 118.3(3) . . ?
C71 C66 C65 118.7(3) . . ?
C67 C66 C65 122.9(3) . . ?
C68 C67 C66 120.4(3) . . ?
C68 C67 H67A 119.8 . . ?
C66 C67 H67A 119.8 . . ?
C67 C68 C69 120.9(3) . . ?
C67 C68 H68A 119.5 . . ?
C69 C68 H68A 119.5 . . ?
C70 C69 C68 119.6(3) . . ?
C70 C69 H69A 120.2 . . ?
C68 C69 H69A 120.2 . . ?
C69 C70 C71 119.6(3) . . ?
C69 C70 H70A 120.2 . . ?
C71 C70 H70A 120.2 . . ?
C66 C71 C70 121.1(3) . . ?
C66 C71 H71A 119.4 . . ?
C70 C71 H71A 119.4 . . ?
N8 C72 C73 115.0(2) . . ?
N8 C72 H72A 108.5 . . ?
C73 C72 H72A 108.5 . . ?
N8 C72 H72B 108.5 . . ?
C73 C72 H72B 108.5 . . ?
H72A C72 H72B 107.5 . . ?
C78 C73 C74 118.0(4) . . ?
C78 C73 C72 122.1(4) . . ?
C74 C73 C72 119.8(3) . . ?
C75 C74 C73 121.1(5) . . ?
C75 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
C76 C75 C74 121.3(5) . . ?
C76 C75 H75A 119.4 . . ?
C74 C75 H75A 119.4 . . ?
C75 C76 C77 119.4(4) . . ?
C75 C76 H76A 120.3 . . ?
C77 C76 H76A 120.3 . . ?
C76 C77 C78 121.0(5) . . ?
C76 C77 H77A 119.5 . . ?
C78 C77 H77A 119.5 . . ?
C73 C78 C77 119.1(5) . . ?
C73 C78 H78A 120.4 . . ?
C77 C78 H78A 120.4 . . ?
O6 C79 H79A 109.5 . . ?
O6 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
O6 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O5 C80 H80A 109.5 . . ?
O5 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O5 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N9 C82 C81 177.7(6) . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N10 C84 C83 177.0(7) . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.0 . . ?
H85A C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N11 C86 C85 179.4(11) . . ?
O8 Cl1 O10 110.0(2) . . ?
O8 Cl1 O7 110.0(2) . . ?
O10 Cl1 O7 110.2(2) . . ?
O8 Cl1 O9 109.0(3) . . ?
O10 Cl1 O9 108.9(2) . . ?
O7 Cl1 O9 108.7(2) . . ?
O11 Cl2 O12 110.8(3) . . ?
O11 Cl2 O13 108.9(3) . . ?
O12 Cl2 O13 108.5(2) . . ?
O11 Cl2 O14 109.9(2) . . ?
O12 Cl2 O14 109.77(19) . . ?
O13 Cl2 O14 108.94(17) . . ?
Cl4 C87 Cl3 101.4(8) . . ?
Cl4 C87 H87A 111.5 . . ?
Cl3 C87 H87A 111.5 . . ?
Cl4 C87 H87B 111.5 . . ?
Cl3 C87 H87B 111.5 . . ?
H87A C87 H87B 109.3 . . ?
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 O2 2.092(2) . ?
Co1 O1 2.1112(19) . ?
Co1 N4 2.156(2) . ?
Co1 N2 2.165(2) . ?
Co1 N3 2.211(2) . ?
Co1 N1 2.225(2) . ?
Co2 O3 2.0924(19) . ?
Co2 O4 2.1137(19) . ?
Co2 N5 2.189(2) . ?
Co2 N7 2.201(2) . ?
Co2 N6 2.270(2) . ?
Co2 N8 2.293(2) . ?
O1 C1 1.262(3) . ?
O2 C2 1.261(3) . ?
O3 C5 1.266(3) . ?
O4 C4 1.258(3) . ?
O5 C80 1.367(5) . ?
O5 C6 1.375(3) . ?
O6 C3 1.381(3) . ?
O6 C79 1.450(5) . ?
N1 C7 1.481(3) . ?
N1 C14 1.485(3) . ?
N1 C15 1.500(4) . ?
N2 C9 1.483(4) . ?
N2 C22 1.498(3) . ?
N2 C8 1.500(3) . ?
N3 C11 1.484(3) . ?
N3 C10 1.494(3) . ?
N3 C29 1.509(4) . ?
N4 C13 1.491(4) . ?
N4 C12 1.498(3) . ?
N4 C36 1.502(3) . ?
N5 C50 1.476(3) . ?
N5 C43 1.499(4) . ?
N5 C51 1.506(3) . ?
N6 C44 1.476(4) . ?
N6 C45 1.497(4) . ?
N6 C58 1.504(3) . ?
N7 C46 1.482(4) . ?
N7 C47 1.504(4) . ?
N7 C65 1.504(4) . ?
N8 C48 1.460(4) . ?
N8 C49 1.501(4) . ?
N8 C72 1.503(3) . ?
C1 C6 1.403(3) . ?
C1 C2 1.526(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.523(4) . ?
C5 C6 1.390(4) . ?
C7 C8 1.529(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.520(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.529(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.520(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.515(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.382(5) . ?
C16 C17 1.393(5) . ?
C17 C18 1.396(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.372(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.404(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.517(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.382(5) . ?
C23 C28 1.387(4) . ?
C24 C25 1.382(5) . ?
C24 H24A 0.9300 . ?
C25 C26 1.379(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.384(6) . ?
C26 H26A 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C30 1.510(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.388(5) . ?
C30 C35 1.396(4) . ?
C31 C32 1.381(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.384(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.378(6) . ?
C33 H33A 0.9300 . ?
C34 C35 1.388(5) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.500(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C42 1.386(5) . ?
C37 C38 1.393(4) . ?
C38 C39 1.402(5) . ?
C38 H38A 0.9300 . ?
C39 C40 1.366(6) . ?
C39 H39A 0.9300 . ?
C40 C41 1.372(6) . ?
C40 H40A 0.9300 . ?
C41 C42 1.384(5) . ?
C41 H41A 0.9300 . ?
C42 H42A 0.9300 . ?
C43 C44 1.511(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.502(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.511(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.498(4) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.509(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C57 1.399(4) . ?
C52 C53 1.402(4) . ?
C53 C54 1.391(5) . ?
C53 H53A 0.9300 . ?
C54 C55 1.380(5) . ?
C54 H54A 0.9300 . ?
C55 C56 1.384(5) . ?
C55 H55A 0.9300 . ?
C56 C57 1.393(5) . ?
C56 H56A 0.9300 . ?
C57 H57A 0.9300 . ?
C58 C59 1.518(4) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C64 1.393(4) . ?
C59 C60 1.399(4) . ?
C60 C61 1.380(4) . ?
C60 H60A 0.9300 . ?
C61 C62 1.366(5) . ?
C61 H61A 0.9300 . ?
C62 C63 1.383(6) . ?
C62 H62A 0.9300 . ?
C63 C64 1.385(4) . ?
C63 H63A 0.9300 . ?
C64 H64A 0.9300 . ?
C65 C66 1.512(4) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C71 1.390(4) . ?
C66 C67 1.397(4) . ?
C67 C68 1.378(5) . ?
C67 H67A 0.9300 . ?
C68 C69 1.385(6) . ?
C68 H68A 0.9300 . ?
C69 C70 1.379(5) . ?
C69 H69A 0.9300 . ?
C70 C71 1.397(5) . ?
C70 H70A 0.9300 . ?
C71 H71A 0.9300 . ?
C72 C73 1.513(4) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C78 1.385(5) . ?
C73 C74 1.417(6) . ?
C74 C75 1.379(6) . ?
C74 H74A 0.9300 . ?
C75 C76 1.345(8) . ?
C75 H75A 0.9300 . ?
C76 C77 1.389(9) . ?
C76 H76A 0.9300 . ?
C77 C78 1.422(6) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
N9 C82 1.158(6) . ?
C81 C82 1.425(7) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
N10 C84 1.149(7) . ?
C83 C84 1.412(8) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
N11 C86 1.168(11) . ?
C85 C86 1.494(13) . ?
C85 H85A 0.9602 . ?
C85 H85B 0.9601 . ?
C85 H85C 0.9599 . ?
Cl1 O8 1.424(3) . ?
Cl1 O10 1.428(3) . ?
Cl1 O7 1.430(3) . ?
Cl1 O9 1.439(3) . ?
Cl2 O11 1.405(4) . ?
Cl2 O12 1.416(3) . ?
Cl2 O13 1.427(3) . ?
Cl2 O14 1.430(2) . ?
Cl3 C87 1.808(15) . ?
Cl4 C87 1.734(14) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.500 137.2 7.7
2 1.000 0.500 1.000 137.2 7.4
