#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:47:37 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704178.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_7704178
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            'C160 H186 Cl4 Co4 N18 O25'
_chemical_formula_weight         3138.79
_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-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                 121.52
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.12(2)
_cell_length_b                   16.952(13)
_cell_length_c                   25.161(17)
_cell_measurement_reflns_used    20729
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.0141
_cell_volume                     8406(11)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0554
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            58557
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.136
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6951
_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    1.240
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3295
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.077
_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     956
_refine_ls_number_reflns         14769
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0846
_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)+(0.0639P)²+19.1986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2078
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10899
_reflns_number_total             14769
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00033g2.cif
_cod_data_source_block           a_CCDC1
_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               7704178
_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 -0.47809(3) -0.38133(4) -0.66225(3) 0.04849(18) Uani 1 1 d . . . . .
Co2 Co -0.13040(3) -0.22385(4) -0.62623(3) 0.05169(19) Uani 1 1 d . . . . .
O1 O -0.44383(14) -0.3182(2) -0.71291(14) 0.0540(8) Uani 1 1 d . . . . .
O2 O -0.37256(15) -0.4058(2) -0.61477(15) 0.0570(8) Uani 1 1 d . . . . .
O3 O -0.23950(15) -0.2123(2) -0.68388(15) 0.0565(8) Uani 1 1 d . . . . .
O4 O -0.16855(14) -0.3116(2) -0.59287(15) 0.0568(8) Uani 1 1 d . . . . .
N1 N -0.56950(19) -0.4265(3) -0.74691(19) 0.0618(11) Uani 1 1 d . . . . .
N2 N -0.4879(2) -0.5062(3) -0.6317(3) 0.0823(16) Uani 1 1 d . . . . .
N3 N -0.4650(2) -0.3526(4) -0.5712(2) 0.0789(15) Uani 1 1 d . . . . .
N4 N -0.5522(2) -0.2746(3) -0.6873(2) 0.0654(12) Uani 1 1 d . . . . .
N5 N -0.1266(2) -0.2000(3) -0.71099(19) 0.0653(12) Uani 1 1 d . . . . .
N6 N -0.1260(2) -0.0903(3) -0.6221(2) 0.0739(13) Uani 1 1 d . . . . .
N7 N -0.0492(2) -0.2038(3) -0.5249(2) 0.0773(14) Uani 1 1 d . . . . .
N8 N -0.0496(2) -0.3117(3) -0.6141(2) 0.0716(13) Uani 1 1 d . . . . .
C1 C -0.3792(2) -0.3118(3) -0.68682(19) 0.0434(10) Uani 1 1 d . . . . .
C2 C -0.3373(2) -0.3654(3) -0.63014(19) 0.0435(10) Uani 1 1 d . . . . .
C3 C -0.2664(2) -0.3669(3) -0.5994(2) 0.0491(11) Uani 1 1 d . . . . .
H3A H -0.2416 -0.4018 -0.5666 0.059 Uiso 1 1 calc R U . . .
C4 C -0.2331(2) -0.3159(3) -0.6183(2) 0.0449(10) Uani 1 1 d . . . . .
C5 C -0.2747(2) -0.2591(3) -0.6724(2) 0.0435(10) Uani 1 1 d . . . . .
C6 C -0.3460(2) -0.2605(3) -0.7053(2) 0.0494(11) Uani 1 1 d . . . . .
H6A H -0.3709 -0.2273 -0.7393 0.059 Uiso 1 1 calc R U . . .
C7 C -0.5509(2) -0.4501(3) -0.7929(2) 0.0582(13) Uani 1 1 d . . . . .
H7A H -0.5152 -0.4892 -0.7734 0.070 Uiso 1 1 calc R U . . .
H7B H -0.5321 -0.4043 -0.8016 0.070 Uiso 1 1 calc R U . . .
C8 C -0.6072(2) -0.4836(4) -0.8552(2) 0.0645(14) Uani 1 1 d . . . . .
C9 C -0.6420(3) -0.4349(4) -0.9064(3) 0.0798(17) Uani 1 1 d . . . . .
H9A H -0.6326 -0.3812 -0.9019 0.096 Uiso 1 1 calc R U . . .
C10 C -0.6916(4) -0.4646(6) -0.9652(3) 0.104(2) Uani 1 1 d . . . . .
H10A H -0.7141 -0.4310 -0.9993 0.125 Uiso 1 1 calc R U . . .
C11 C -0.7063(4) -0.5440(6) -0.9717(4) 0.110(3) Uani 1 1 d . . . . .
H11A H -0.7379 -0.5644 -1.0107 0.132 Uiso 1 1 calc R U . . .
C12 C -0.6745(4) -0.5931(5) -0.9209(4) 0.100(2) Uani 1 1 d . . . . .
H12A H -0.6865 -0.6461 -0.9250 0.120 Uiso 1 1 calc R U . . .
C13 C -0.6241(3) -0.5639(4) -0.8631(3) 0.0783(17) Uani 1 1 d . . . . .
H13A H -0.6016 -0.5980 -0.8294 0.094 Uiso 1 1 calc R U . . .
C14 C -0.5996(4) -0.4893(5) -0.7310(3) 0.106(3) Uani 1 1 d D U . . .
H14A H -0.6248 -0.4665 -0.7138 0.128 Uiso 1 1 calc R U . . .
H14B H -0.6316 -0.5173 -0.7688 0.128 Uiso 1 1 calc R U . . .
C15 C -0.5545(3) -0.5414(5) -0.6897(5) 0.140(4) Uani 1 1 d D U . . .
H15A H -0.5410 -0.5765 -0.7118 0.168 Uiso 1 1 calc R U . . .
H15B H -0.5774 -0.5733 -0.6741 0.168 Uiso 1 1 calc R U . . .
C16 C -0.4304(2) -0.5596(3) -0.6174(2) 0.0630(13) Uani 1 1 d . . . . .
H16A H -0.3885 -0.5342 -0.5865 0.076 Uiso 1 1 calc R U . . .
H16B H -0.4288 -0.5658 -0.6549 0.076 Uiso 1 1 calc R U . . .
C17 C -0.4328(3) -0.6409(3) -0.5936(3) 0.0621(13) Uani 1 1 d . . . . .
C18 C -0.4718(3) -0.7014(4) -0.6334(3) 0.0769(16) Uani 1 1 d . . . . .
H18A H -0.4966 -0.6921 -0.6761 0.092 Uiso 1 1 calc R U . . .
C19 C -0.4749(4) -0.7741(5) -0.6118(4) 0.096(2) Uani 1 1 d . . . . .
H19A H -0.5018 -0.8134 -0.6396 0.116 Uiso 1 1 calc R U . . .
C20 C -0.4383(5) -0.7892(4) -0.5491(5) 0.105(3) Uani 1 1 d . . . . .
H20A H -0.4411 -0.8384 -0.5342 0.126 Uiso 1 1 calc R U . . .
C21 C -0.3968(4) -0.7307(5) -0.5075(4) 0.100(2) Uani 1 1 d . . . . .
H21A H -0.3711 -0.7412 -0.4650 0.120 Uiso 1 1 calc R U . . .
C22 C -0.3942(3) -0.6562(4) -0.5300(3) 0.0788(16) Uani 1 1 d . . . . .
H22A H -0.3667 -0.6170 -0.5025 0.095 Uiso 1 1 calc R U . . .
C23 C -0.5000(5) -0.4995(5) -0.5841(4) 0.116(3) Uani 1 1 d . U . . .
H23A H -0.4915 -0.5497 -0.5628 0.139 Uiso 1 1 calc R U . . .
H23B H -0.5471 -0.4855 -0.6009 0.139 Uiso 1 1 calc R U . . .
C24 C -0.4576(4) -0.4412(6) -0.5415(3) 0.132(4) Uani 1 1 d . U . . .
H24A H -0.4109 -0.4581 -0.5228 0.159 Uiso 1 1 calc R U . . .
H24B H -0.4673 -0.4375 -0.5085 0.159 Uiso 1 1 calc R U . . .
C25 C -0.4001(3) -0.3082(3) -0.5315(2) 0.0621(13) Uani 1 1 d . . . . .
H25A H -0.3968 -0.2682 -0.5573 0.075 Uiso 1 1 calc R U . . .
H25B H -0.3628 -0.3447 -0.5189 0.075 Uiso 1 1 calc R U . . .
C26 C -0.3896(3) -0.2682(3) -0.4733(3) 0.0642(14) Uani 1 1 d . . . . .
C27 C -0.3758(3) -0.3112(4) -0.4202(2) 0.0667(14) Uani 1 1 d . . . . .
H27A H -0.3752 -0.3660 -0.4216 0.080 Uiso 1 1 calc R U . . .
C28 C -0.3634(3) -0.2752(4) -0.3663(3) 0.0767(17) Uani 1 1 d . . . . .
H28A H -0.3561 -0.3053 -0.3324 0.092 Uiso 1 1 calc R U . . .
C29 C -0.3616(3) -0.1937(5) -0.3629(3) 0.092(2) Uani 1 1 d . . . . .
H29A H -0.3527 -0.1687 -0.3265 0.110 Uiso 1 1 calc R U . . .
C30 C -0.3729(4) -0.1503(5) -0.4126(4) 0.105(2) Uani 1 1 d . . . . .
H30A H -0.3710 -0.0955 -0.4099 0.126 Uiso 1 1 calc R U . . .
C31 C -0.3875(3) -0.1872(4) -0.4688(3) 0.0873(18) Uani 1 1 d . . . . .
H31A H -0.3957 -0.1567 -0.5027 0.105 Uiso 1 1 calc R U . . .
C32 C -0.5251(4) -0.3188(7) -0.5797(4) 0.126(3) Uani 1 1 d . U . . .
H32A H -0.5170 -0.2994 -0.5401 0.151 Uiso 1 1 calc R U . . .
H32B H -0.5604 -0.3586 -0.5949 0.151 Uiso 1 1 calc R U . . .
C33 C -0.5466(5) -0.2553(4) -0.6234(5) 0.145(4) Uani 1 1 d . U . . .
H33A H -0.5151 -0.2119 -0.6038 0.174 Uiso 1 1 calc R U . . .
H33B H -0.5906 -0.2374 -0.6323 0.174 Uiso 1 1 calc R U . . .
C34 C -0.5308(3) -0.2033(3) -0.7072(3) 0.0643(14) Uani 1 1 d . . . . .
H34A H -0.5305 -0.2165 -0.7446 0.077 Uiso 1 1 calc R U . . .
H34B H -0.4844 -0.1909 -0.6749 0.077 Uiso 1 1 calc R U . . .
C35 C -0.5739(3) -0.1290(3) -0.7204(3) 0.0749(16) Uani 1 1 d . . . . .
C36 C -0.5552(4) -0.0719(4) -0.6740(4) 0.088(2) Uani 1 1 d . . . . .
H36A H -0.5173 -0.0794 -0.6344 0.106 Uiso 1 1 calc R U . . .
C37 C -0.5943(5) -0.0031(5) -0.6881(5) 0.116(3) Uani 1 1 d . . . . .
H37A H -0.5824 0.0350 -0.6575 0.139 Uiso 1 1 calc R U . . .
C38 C -0.6493(6) 0.0084(5) -0.7460(5) 0.123(3) Uani 1 1 d . . . . .
H38A H -0.6739 0.0548 -0.7540 0.148 Uiso 1 1 calc R U . . .
C39 C -0.6702(5) -0.0459(5) -0.7934(5) 0.119(3) Uani 1 1 d . . . . .
H39A H -0.7085 -0.0372 -0.8326 0.143 Uiso 1 1 calc R U . . .
C40 C -0.6307(4) -0.1161(4) -0.7802(4) 0.091(2) Uani 1 1 d . . . . .
H40A H -0.6428 -0.1535 -0.8113 0.109 Uiso 1 1 calc R U . . .
C41 C -0.6188(3) -0.3028(4) -0.7347(4) 0.110(3) Uani 1 1 d . U . . .
H41A H -0.6404 -0.3258 -0.7141 0.132 Uiso 1 1 calc R U . . .
H41B H -0.6459 -0.2578 -0.7586 0.132 Uiso 1 1 calc R U . . .
C42 C -0.6197(3) -0.3571(6) -0.7752(3) 0.125(4) Uani 1 1 d . U . . .
H42A H -0.6110 -0.3297 -0.8041 0.150 Uiso 1 1 calc R U . . .
H42B H -0.6652 -0.3787 -0.7992 0.150 Uiso 1 1 calc R U . . .
C43 C -0.1869(2) -0.2379(3) -0.7671(2) 0.0633(13) Uani 1 1 d . . . . .
H43A H -0.2276 -0.2118 -0.7739 0.076 Uiso 1 1 calc R U . . .
H43B H -0.1893 -0.2924 -0.7567 0.076 Uiso 1 1 calc R U . . .
C44 C -0.1889(2) -0.2372(4) -0.8289(3) 0.0664(14) Uani 1 1 d . . . . .
C45 C -0.1733(3) -0.3056(4) -0.8502(3) 0.0844(18) Uani 1 1 d . . . . .
H45A H -0.1583 -0.3506 -0.8255 0.101 Uiso 1 1 calc R U . . .
C46 C -0.1803(3) -0.3057(5) -0.9090(4) 0.099(2) Uani 1 1 d . . . . .
H46A H -0.1696 -0.3506 -0.9233 0.119 Uiso 1 1 calc R U . . .
C47 C -0.2032(3) -0.2389(6) -0.9457(3) 0.099(2) Uani 1 1 d . . . . .
H47A H -0.2084 -0.2394 -0.9849 0.119 Uiso 1 1 calc R U . . .
C48 C -0.2185(3) -0.1719(5) -0.9252(3) 0.089(2) Uani 1 1 d . . . . .
H48A H -0.2335 -0.1269 -0.9500 0.106 Uiso 1 1 calc R U . . .
C49 C -0.2114(3) -0.1721(4) -0.8674(3) 0.0740(16) Uani 1 1 d . . . . .
H49A H -0.2222 -0.1266 -0.8538 0.089 Uiso 1 1 calc R U . . .
C50 C -0.1331(4) -0.1077(4) -0.7188(3) 0.100(3) Uani 1 1 d . U . . .
H50A H -0.1136 -0.0906 -0.7429 0.121 Uiso 1 1 calc R U . . .
H50B H -0.1808 -0.0933 -0.7418 0.121 Uiso 1 1 calc R U . . .
C51 C -0.0997(4) -0.0673(4) -0.6599(4) 0.103(2) Uani 1 1 d . U . . .
H51A H -0.0515 -0.0788 -0.6380 0.124 Uiso 1 1 calc R U . . .
H51B H -0.1054 -0.0109 -0.6671 0.124 Uiso 1 1 calc R U . . .
C52 C -0.1921(2) -0.0508(3) -0.6388(3) 0.0641(13) Uani 1 1 d . . . . .
H52A H -0.2077 -0.0737 -0.6132 0.077 Uiso 1 1 calc R U . . .
H52B H -0.2255 -0.0636 -0.6819 0.077 Uiso 1 1 calc R U . . .
C53 C -0.1905(3) 0.0380(3) -0.6315(3) 0.0651(14) Uani 1 1 d . . . . .
C54 C -0.1850(3) 0.0713(4) -0.5784(3) 0.0782(16) Uani 1 1 d . . . . .
H54A H -0.1805 0.0388 -0.5466 0.094 Uiso 1 1 calc R U . . .
C55 C -0.1862(3) 0.1527(5) -0.5725(3) 0.092(2) Uani 1 1 d . . . . .
H55A H -0.1831 0.1742 -0.5371 0.111 Uiso 1 1 calc R U . . .
C56 C -0.1918(3) 0.2014(4) -0.6179(4) 0.095(2) Uani 1 1 d . . . . .
H56A H -0.1921 0.2558 -0.6134 0.114 Uiso 1 1 calc R U . . .
C57 C -0.1970(3) 0.1695(4) -0.6709(4) 0.090(2) Uani 1 1 d . . . . .
H57A H -0.2005 0.2028 -0.7018 0.108 Uiso 1 1 calc R U . . .
C58 C -0.1969(3) 0.0886(4) -0.6783(3) 0.0743(15) Uani 1 1 d . . . . .
H58A H -0.2011 0.0679 -0.7144 0.089 Uiso 1 1 calc R U . . .
C59 C -0.0705(3) -0.0702(4) -0.5505(4) 0.112(3) Uani 1 1 d . U . . .
H59A H -0.0494 -0.0201 -0.5489 0.134 Uiso 1 1 calc R U . . .
H59B H -0.0935 -0.0642 -0.5277 0.134 Uiso 1 1 calc R U . . .
C60 C -0.0180(4) -0.1294(5) -0.5198(3) 0.104(2) Uani 1 1 d . U . . .
H60A H 0.0088 -0.1320 -0.5391 0.125 Uiso 1 1 calc R U . . .
H60B H 0.0118 -0.1157 -0.4762 0.125 Uiso 1 1 calc R U . . .
C61 C -0.0758(3) -0.2123(4) -0.4821(2) 0.0683(15) Uani 1 1 d . . . . .
H61A H -0.0913 -0.2662 -0.4853 0.082 Uiso 1 1 calc R U . . .
H61B H -0.1152 -0.1784 -0.4976 0.082 Uiso 1 1 calc R U . . .
C62 C -0.0278(3) -0.1936(5) -0.4131(3) 0.0830(19) Uani 1 1 d . . . . .
C63 C -0.0285(4) -0.1194(6) -0.3887(4) 0.114(3) Uani 1 1 d . . . . .
H63A H -0.0560 -0.0794 -0.4150 0.137 Uiso 1 1 calc R U . . .
C64 C 0.0132(7) -0.1061(8) -0.3237(5) 0.158(5) Uani 1 1 d . . . . .
H64A H 0.0131 -0.0569 -0.3073 0.189 Uiso 1 1 calc R U . . .
C65 C 0.0540(6) -0.1656(12) -0.2843(5) 0.182(8) Uani 1 1 d . . . . .
H65A H 0.0815 -0.1563 -0.2417 0.218 Uiso 1 1 calc R U . . .
C66 C 0.0537(6) -0.2374(10) -0.3078(5) 0.167(5) Uani 1 1 d . . . . .
H66A H 0.0799 -0.2783 -0.2816 0.201 Uiso 1 1 calc R U . . .
C67 C 0.0138(4) -0.2491(7) -0.3716(3) 0.124(3) Uani 1 1 d . . . . .
H67A H 0.0156 -0.2982 -0.3871 0.149 Uiso 1 1 calc R U . . .
C68 C 0.0051(3) -0.2701(5) -0.5097(3) 0.102(3) Uani 1 1 d . U . . .
H68A H 0.0483 -0.2532 -0.4745 0.122 Uiso 1 1 calc R U . . .
H68B H -0.0084 -0.3176 -0.4974 0.122 Uiso 1 1 calc R U . . .
C69 C 0.0138(3) -0.2884(5) -0.5588(4) 0.101(2) Uani 1 1 d . U . . .
H69A H 0.0463 -0.3311 -0.5465 0.121 Uiso 1 1 calc R U . . .
H69B H 0.0320 -0.2429 -0.5685 0.121 Uiso 1 1 calc R U . . .
C70 C -0.0686(3) -0.3959(3) -0.6130(3) 0.0692(15) Uani 1 1 d . . . . .
H70A H -0.1128 -0.4054 -0.6499 0.083 Uiso 1 1 calc R U . . .
H70B H -0.0731 -0.4032 -0.5771 0.083 Uiso 1 1 calc R U . . .
C71 C -0.0196(3) -0.4575(4) -0.6105(3) 0.0828(18) Uani 1 1 d . . . . .
C72 C 0.0345(3) -0.4822(5) -0.5537(4) 0.108(3) Uani 1 1 d . . . . .
H72A H 0.0409 -0.4619 -0.5166 0.129 Uiso 1 1 calc R U . . .
C73 C 0.0798(6) -0.5386(7) -0.5530(7) 0.171(5) Uani 1 1 d . . . . .
H73A H 0.1157 -0.5569 -0.5151 0.205 Uiso 1 1 calc R U . . .
C74 C 0.0709(9) -0.5669(10) -0.6082(10) 0.216(9) Uani 1 1 d . . . . .
H74A H 0.1033 -0.6005 -0.6071 0.259 Uiso 1 1 calc R U . . .
C75 C 0.0158(8) -0.5463(7) -0.6641(7) 0.181(6) Uani 1 1 d . . . . .
H75A H 0.0084 -0.5695 -0.7006 0.218 Uiso 1 1 calc R U . . .
C76 C -0.0302(5) -0.4898(5) -0.6663(5) 0.126(3) Uani 1 1 d . . . . .
H76A H -0.0672 -0.4740 -0.7044 0.151 Uiso 1 1 calc R U . . .
C77 C -0.0440(4) -0.3019(5) -0.6727(4) 0.114(3) Uani 1 1 d . U . . .
H77A H 0.0022 -0.3138 -0.6612 0.137 Uiso 1 1 calc R U . . .
H77B H -0.0735 -0.3403 -0.7037 0.137 Uiso 1 1 calc R U . . .
C78 C -0.0610(3) -0.2268(5) -0.6997(3) 0.095(2) Uani 1 1 d . U . . .
H78A H -0.0624 -0.2278 -0.7389 0.114 Uiso 1 1 calc R U . . .
H78B H -0.0262 -0.1896 -0.6724 0.114 Uiso 1 1 calc R U . . .
N9 N 0.2230(11) -0.1191(13) 0.0469(8) 0.310(11) Uani 1 1 d . . . . .
C79 C 0.1884(7) -0.1453(10) -0.0655(7) 0.221(7) Uani 1 1 d . . . . .
H98A H 0.1900 -0.2011 -0.0711 0.331 Uiso 1 1 calc R U . . .
H98B H 0.2189 -0.1191 -0.0748 0.331 Uiso 1 1 calc R U . . .
H98C H 0.1431 -0.1264 -0.0930 0.331 Uiso 1 1 calc R U . . .
C80 C 0.2085(8) -0.1293(11) -0.0018(9) 0.192(6) Uani 1 1 d . . . . .
Cl1 Cl 0.28518(7) -0.03728(10) -0.14099(7) 0.0765(4) Uani 1 1 d . . . . .
O5 O 0.3155(4) -0.1096(4) -0.1384(4) 0.163(3) Uani 1 1 d . . . . .
O6 O 0.3059(4) -0.0090(4) -0.0800(2) 0.149(2) Uani 1 1 d . . . . .
O7 O 0.2993(3) 0.0205(3) -0.1755(3) 0.1154(17) Uani 1 1 d . . . . .
O8 O 0.2140(2) -0.0457(4) -0.1736(2) 0.1147(17) Uani 1 1 d . . . . .
Cl2 Cl 0.11557(13) -0.4010(2) -0.12112(12) 0.1390(10) Uani 1 1 d . . . . .
O9 O 0.1600(11) -0.3432(9) -0.0967(9) 0.379(11) Uani 1 1 d . . . . .
O10 O 0.0682(6) -0.3949(12) -0.1794(4) 0.385(11) Uani 1 1 d . . . . .
O11 O 0.1532(5) -0.4624(8) -0.1140(6) 0.285(6) Uani 1 1 d . . . . .
O12 O 0.0832(4) -0.4035(7) -0.0886(4) 0.231(5) Uani 1 1 d . . . . .
O13 O -0.2177(6) -1.0191(14) -0.2759(8) 0.259(12) Uani 0.5 1 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'
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
O1 Co1 O2 75.82(12) . . ?
O1 Co1 N3 128.70(17) . . ?
O2 Co1 N3 88.03(15) . . ?
O1 Co1 N1 93.75(15) . . ?
O2 Co1 N1 135.53(15) . . ?
N3 Co1 N1 128.39(15) . . ?
O1 Co1 N2 143.24(16) . . ?
O2 Co1 N2 85.27(15) . . ?
N3 Co1 N2 80.8(2) . . ?
N1 Co1 N2 77.97(19) . . ?
O1 Co1 N4 84.19(15) . . ?
O2 Co1 N4 140.08(15) . . ?
N3 Co1 N4 77.98(19) . . ?
N1 Co1 N4 79.15(17) . . ?
N2 Co1 N4 127.89(16) . . ?
O4 Co2 O3 75.38(12) . . ?
O4 Co2 N5 138.14(16) . . ?
O3 Co2 N5 87.54(14) . . ?
O4 Co2 N6 134.67(16) . . ?
O3 Co2 N6 87.08(14) . . ?
N5 Co2 N6 80.69(19) . . ?
O4 Co2 N7 86.05(15) . . ?
O3 Co2 N7 136.92(16) . . ?
N5 Co2 N7 128.97(16) . . ?
N6 Co2 N7 78.9(2) . . ?
O4 Co2 N8 88.26(16) . . ?
O3 Co2 N8 137.29(16) . . ?
N5 Co2 N8 78.85(17) . . ?
N6 Co2 N8 129.21(16) . . ?
N7 Co2 N8 79.0(2) . . ?
C1 O1 Co1 115.9(3) . . ?
C2 O2 Co1 117.1(3) . . ?
C5 O3 Co2 116.8(3) . . ?
C4 O4 Co2 117.4(3) . . ?
C14 N1 C7 113.4(5) . . ?
C14 N1 C42 109.6(6) . . ?
C7 N1 C42 107.5(4) . . ?
C14 N1 Co1 110.2(4) . . ?
C7 N1 Co1 108.9(3) . . ?
C42 N1 Co1 106.9(4) . . ?
C23 N2 C16 113.8(5) . . ?
C23 N2 C15 107.1(6) . . ?
C16 N2 C15 108.0(5) . . ?
C23 N2 Co1 108.4(5) . . ?
C16 N2 Co1 114.1(3) . . ?
C15 N2 Co1 104.9(4) . . ?
C32 N3 C25 117.3(6) . . ?
C32 N3 C24 107.4(6) . . ?
C25 N3 C24 108.9(4) . . ?
C32 N3 Co1 110.1(4) . . ?
C25 N3 Co1 110.5(3) . . ?
C24 N3 Co1 101.3(4) . . ?
C41 N4 C34 112.8(5) . . ?
C41 N4 C33 113.2(6) . . ?
C34 N4 C33 108.1(4) . . ?
C41 N4 Co1 106.2(4) . . ?
C34 N4 Co1 113.1(3) . . ?
C33 N4 Co1 103.1(4) . . ?
C78 N5 C43 113.9(5) . . ?
C78 N5 C50 110.8(5) . . ?
C43 N5 C50 108.9(4) . . ?
C78 N5 Co2 108.4(3) . . ?
C43 N5 Co2 109.8(3) . . ?
C50 N5 Co2 104.6(4) . . ?
C51 N6 C52 114.6(5) . . ?
C51 N6 C59 108.7(5) . . ?
C52 N6 C59 108.4(5) . . ?
C51 N6 Co2 105.5(4) . . ?
C52 N6 Co2 114.5(3) . . ?
C59 N6 Co2 104.6(4) . . ?
C60 N7 C61 113.5(5) . . ?
C60 N7 C68 108.0(5) . . ?
C61 N7 C68 109.3(5) . . ?
C60 N7 Co2 108.5(4) . . ?
C61 N7 Co2 112.6(3) . . ?
C68 N7 Co2 104.6(4) . . ?
C69 N8 C70 113.7(5) . . ?
C69 N8 C77 109.7(5) . . ?
C70 N8 C77 106.8(5) . . ?
C69 N8 Co2 107.3(4) . . ?
C70 N8 Co2 113.4(3) . . ?
C77 N8 Co2 105.7(3) . . ?
O1 C1 C6 125.4(4) . . ?
O1 C1 C2 115.2(4) . . ?
C6 C1 C2 119.4(4) . . ?
O2 C2 C3 125.0(4) . . ?
O2 C2 C1 114.1(4) . . ?
C3 C2 C1 120.9(4) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
O4 C4 C3 124.8(4) . . ?
O4 C4 C5 115.8(4) . . ?
C3 C4 C5 119.4(4) . . ?
O3 C5 C6 124.7(4) . . ?
O3 C5 C4 114.5(4) . . ?
C6 C5 C4 120.8(4) . . ?
C1 C6 C5 119.7(4) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
N1 C7 C8 117.5(4) . . ?
N1 C7 H7A 107.9 . . ?
C8 C7 H7A 107.9 . . ?
N1 C7 H7B 107.9 . . ?
C8 C7 H7B 107.9 . . ?
H7A C7 H7B 107.2 . . ?
C9 C8 C13 117.7(5) . . ?
C9 C8 C7 120.2(6) . . ?
C13 C8 C7 122.0(5) . . ?
C8 C9 C10 121.6(7) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C11 C10 C9 119.3(7) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C11 C12 C13 120.3(7) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C8 120.8(7) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
C15 C14 N1 114.1(6) . . ?
C15 C14 H14A 108.7 . . ?
N1 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
N1 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 N2 116.8(7) . . ?
C14 C15 H15A 108.1 . . ?
N2 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
N2 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
N2 C16 C17 115.8(4) . . ?
N2 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
N2 C16 H16B 108.3 . . ?
C17 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C22 118.5(6) . . ?
C18 C17 C16 122.1(5) . . ?
C22 C17 C16 119.4(5) . . ?
C19 C18 C17 122.1(7) . . ?
C19 C18 H18A 119.0 . . ?
C17 C18 H18A 119.0 . . ?
C18 C19 C20 119.8(7) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C22 119.7(7) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C17 C22 C21 119.8(7) . . ?
C17 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
N2 C23 C24 110.3(7) . . ?
N2 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N2 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C23 C24 N3 115.4(6) . . ?
C23 C24 H24A 108.4 . . ?
N3 C24 H24A 108.4 . . ?
C23 C24 H24B 108.4 . . ?
N3 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
N3 C25 C26 118.0(4) . . ?
N3 C25 H25A 107.8 . . ?
C26 C25 H25A 107.8 . . ?
N3 C25 H25B 107.8 . . ?
C26 C25 H25B 107.8 . . ?
H25A C25 H25B 107.2 . . ?
C31 C26 C27 117.2(6) . . ?
C31 C26 C25 120.6(5) . . ?
C27 C26 C25 122.0(5) . . ?
C28 C27 C26 122.4(6) . . ?
C28 C27 H27A 118.8 . . ?
C26 C27 H27A 118.8 . . ?
C27 C28 C29 119.2(6) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
C30 C29 C28 120.1(7) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.8(7) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C26 C31 C30 120.3(7) . . ?
C26 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
N3 C32 C33 109.9(6) . . ?
N3 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
N3 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 N4 116.0(6) . . ?
C32 C33 H33A 108.3 . . ?
N4 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
N4 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
N4 C34 C35 116.6(4) . . ?
N4 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
N4 C34 H34B 108.2 . . ?
C35 C34 H34B 108.2 . . ?
H34A C34 H34B 107.3 . . ?
C36 C35 C40 119.6(6) . . ?
C36 C35 C34 120.4(6) . . ?
C40 C35 C34 120.0(6) . . ?
C35 C36 C37 119.1(8) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C38 C37 C36 120.6(9) . . ?
C38 C37 H37A 119.7 . . ?
C36 C37 H37A 119.7 . . ?
C37 C38 C39 122.8(8) . . ?
C37 C38 H38A 118.6 . . ?
C39 C38 H38A 118.6 . . ?
C38 C39 C40 117.5(9) . . ?
C38 C39 H39A 121.3 . . ?
C40 C39 H39A 121.3 . . ?
C35 C40 C39 120.4(8) . . ?
C35 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C42 C41 N4 115.7(6) . . ?
C42 C41 H41A 108.4 . . ?
N4 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
N4 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 N1 117.2(6) . . ?
C41 C42 H42A 108.0 . . ?
N1 C42 H42A 108.0 . . ?
C41 C42 H42B 108.0 . . ?
N1 C42 H42B 108.0 . . ?
H42A C42 H42B 107.3 . . ?
N5 C43 C44 117.9(4) . . ?
N5 C43 H43A 107.8 . . ?
C44 C43 H43A 107.8 . . ?
N5 C43 H43B 107.8 . . ?
C44 C43 H43B 107.8 . . ?
H43A C43 H43B 107.2 . . ?
C49 C44 C45 118.2(6) . . ?
C49 C44 C43 121.2(5) . . ?
C45 C44 C43 120.4(6) . . ?
C44 C45 C46 119.6(7) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C47 C46 C45 119.8(7) . . ?
C47 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C48 C47 C46 121.0(7) . . ?
C48 C47 H47A 119.5 . . ?
C46 C47 H47A 119.5 . . ?
C47 C48 C49 119.0(7) . . ?
C47 C48 H48A 120.5 . . ?
C49 C48 H48A 120.5 . . ?
C48 C49 C44 122.5(7) . . ?
C48 C49 H49A 118.8 . . ?
C44 C49 H49A 118.8 . . ?
C51 C50 N5 112.3(5) . . ?
C51 C50 H50A 109.1 . . ?
N5 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
N5 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
N6 C51 C50 111.7(6) . . ?
N6 C51 H51A 109.3 . . ?
C50 C51 H51A 109.3 . . ?
N6 C51 H51B 109.3 . . ?
C50 C51 H51B 109.3 . . ?
H51A C51 H51B 107.9 . . ?
N6 C52 C53 116.6(4) . . ?
N6 C52 H52A 108.1 . . ?
C53 C52 H52A 108.1 . . ?
N6 C52 H52B 108.1 . . ?
C53 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C54 C53 C58 118.4(6) . . ?
C54 C53 C52 120.1(6) . . ?
C58 C53 C52 121.5(5) . . ?
C55 C54 C53 120.4(6) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C56 C55 C54 120.8(7) . . ?
C56 C55 H55A 119.6 . . ?
C54 C55 H55A 119.6 . . ?
C55 C56 C57 119.6(7) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C56 C57 C58 120.8(7) . . ?
C56 C57 H57A 119.6 . . ?
C58 C57 H57A 119.6 . . ?
C57 C58 C53 120.0(6) . . ?
C57 C58 H58A 120.0 . . ?
C53 C58 H58A 120.0 . . ?
C60 C59 N6 114.0(6) . . ?
C60 C59 H59A 108.8 . . ?
N6 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
N6 C59 H59B 108.8 . . ?
H59A C59 H59B 107.6 . . ?
N7 C60 C59 108.8(6) . . ?
N7 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
N7 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
N7 C61 C62 118.1(4) . . ?
N7 C61 H61A 107.8 . . ?
C62 C61 H61A 107.8 . . ?
N7 C61 H61B 107.8 . . ?
C62 C61 H61B 107.8 . . ?
H61A C61 H61B 107.1 . . ?
C67 C62 C63 116.7(7) . . ?
C67 C62 C61 122.1(7) . . ?
C63 C62 C61 121.0(7) . . ?
C62 C63 C64 119.5(10) . . ?
C62 C63 H63A 120.3 . . ?
C64 C63 H63A 120.3 . . ?
C65 C64 C63 120.5(12) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C66 C65 C64 119.9(12) . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C65 C66 C67 118.9(14) . . ?
C65 C66 H66A 120.5 . . ?
C67 C66 H66A 120.5 . . ?
C62 C67 C66 124.5(11) . . ?
C62 C67 H67A 117.8 . . ?
C66 C67 H67A 117.8 . . ?
C69 C68 N7 114.3(5) . . ?
C69 C68 H68A 108.7 . . ?
N7 C68 H68A 108.7 . . ?
C69 C68 H68B 108.7 . . ?
N7 C68 H68B 108.7 . . ?
H68A C68 H68B 107.6 . . ?
C68 C69 N8 111.7(6) . . ?
C68 C69 H69A 109.3 . . ?
N8 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
N8 C69 H69B 109.3 . . ?
H69A C69 H69B 107.9 . . ?
N8 C70 C71 115.9(5) . . ?
N8 C70 H70A 108.3 . . ?
C71 C70 H70A 108.3 . . ?
N8 C70 H70B 108.3 . . ?
C71 C70 H70B 108.3 . . ?
H70A C70 H70B 107.4 . . ?
C72 C71 C76 120.4(7) . . ?
C72 C71 C70 120.2(7) . . ?
C76 C71 C70 119.4(6) . . ?
C71 C72 C73 118.8(10) . . ?
C71 C72 H72A 120.6 . . ?
C73 C72 H72A 120.6 . . ?
C74 C73 C72 120.2(12) . . ?
C74 C73 H73A 119.9 . . ?
C72 C73 H73A 119.9 . . ?
C75 C74 C73 121.2(12) . . ?
C75 C74 H74A 119.4 . . ?
C73 C74 H74A 119.4 . . ?
C74 C75 C76 119.7(13) . . ?
C74 C75 H75A 120.2 . . ?
C76 C75 H75A 120.2 . . ?
C71 C76 C75 119.4(10) . . ?
C71 C76 H76A 120.3 . . ?
C75 C76 H76A 120.3 . . ?
C78 C77 N8 114.6(6) . . ?
C78 C77 H77A 108.6 . . ?
N8 C77 H77A 108.6 . . ?
C78 C77 H77B 108.6 . . ?
N8 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 N5 112.1(5) . . ?
C77 C78 H78A 109.2 . . ?
N5 C78 H78A 109.2 . . ?
C77 C78 H78B 109.2 . . ?
N5 C78 H78B 109.2 . . ?
H78A C78 H78B 107.9 . . ?
C80 C79 H98A 109.5 . . ?
C80 C79 H98B 109.5 . . ?
H98A C79 H98B 109.5 . . ?
C80 C79 H98C 109.5 . . ?
H98A C79 H98C 109.5 . . ?
H98B C79 H98C 109.5 . . ?
N9 C80 C79 178(2) . . ?
O5 Cl1 O8 110.0(4) . . ?
O5 Cl1 O6 111.5(4) . . ?
O8 Cl1 O6 107.1(4) . . ?
O5 Cl1 O7 110.8(4) . . ?
O8 Cl1 O7 106.2(3) . . ?
O6 Cl1 O7 111.1(4) . . ?
O10 Cl2 O11 109.1(9) . . ?
O10 Cl2 O9 117.4(12) . . ?
O11 Cl2 O9 103.2(10) . . ?
O10 Cl2 O12 106.0(7) . . ?
O11 Cl2 O12 115.2(8) . . ?
O9 Cl2 O12 106.4(9) . . ?
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 O1 2.110(3) . ?
Co1 O2 2.122(4) . ?
Co1 N3 2.202(5) . ?
Co1 N1 2.210(4) . ?
Co1 N2 2.304(5) . ?
Co1 N4 2.341(5) . ?
Co2 O4 2.114(3) . ?
Co2 O3 2.163(3) . ?
Co2 N5 2.217(4) . ?
Co2 N6 2.266(5) . ?
Co2 N7 2.267(5) . ?
Co2 N8 2.282(5) . ?
O1 C1 1.284(5) . ?
O2 C2 1.270(5) . ?
O3 C5 1.272(5) . ?
O4 C4 1.281(5) . ?
N1 C14 1.438(8) . ?
N1 C7 1.484(6) . ?
N1 C42 1.541(9) . ?
N2 C23 1.369(9) . ?
N2 C16 1.489(7) . ?
N2 C15 1.583(10) . ?
N3 C32 1.411(9) . ?
N3 C25 1.500(7) . ?
N3 C24 1.646(10) . ?
N4 C41 1.449(8) . ?
N4 C34 1.489(6) . ?
N4 C33 1.577(9) . ?
N5 C78 1.461(7) . ?
N5 C43 1.514(6) . ?
N5 C50 1.575(9) . ?
N6 C51 1.426(8) . ?
N6 C52 1.512(7) . ?
N6 C59 1.610(9) . ?
N7 C60 1.424(8) . ?
N7 C61 1.498(7) . ?
N7 C68 1.577(9) . ?
N8 C69 1.451(8) . ?
N8 C70 1.497(7) . ?
N8 C77 1.555(9) . ?
C1 C6 1.392(6) . ?
C1 C2 1.533(6) . ?
C2 C3 1.401(6) . ?
C3 C4 1.396(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.529(6) . ?
C5 C6 1.406(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.530(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.379(8) . ?
C8 C13 1.401(8) . ?
C9 C10 1.408(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.377(11) . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.395(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.348(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.515(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.387(8) . ?
C17 C22 1.390(8) . ?
C18 C19 1.364(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.369(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.396(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.398(9) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.410(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.512(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.375(8) . ?
C26 C27 1.405(8) . ?
C27 C28 1.372(8) . ?
C27 H27A 0.9300 . ?
C28 C29 1.385(10) . ?
C28 H28A 0.9300 . ?
C29 C30 1.354(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.416(9) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.430(11) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.531(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.400(9) . ?
C35 C40 1.403(9) . ?
C36 C37 1.403(10) . ?
C36 H36A 0.9300 . ?
C37 C38 1.356(12) . ?
C37 H37A 0.9300 . ?
C38 C39 1.380(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.428(10) . ?
C39 H39A 0.9300 . ?
C40 H40A 0.9300 . ?
C41 C42 1.364(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.531(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C49 1.379(8) . ?
C44 C45 1.401(8) . ?
C45 C46 1.402(9) . ?
C45 H45A 0.9300 . ?
C46 C47 1.378(11) . ?
C46 H46A 0.9300 . ?
C47 C48 1.367(10) . ?
C47 H47A 0.9300 . ?
C48 C49 1.376(8) . ?
C48 H48A 0.9300 . ?
C49 H49A 0.9300 . ?
C50 C51 1.436(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.516(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.395(8) . ?
C53 C58 1.400(8) . ?
C54 C55 1.390(9) . ?
C54 H54A 0.9300 . ?
C55 C56 1.360(10) . ?
C55 H55A 0.9300 . ?
C56 C57 1.384(10) . ?
C56 H56A 0.9300 . ?
C57 C58 1.384(9) . ?
C57 H57A 0.9300 . ?
C58 H58A 0.9300 . ?
C59 C60 1.448(10) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 C62 1.528(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C67 1.360(11) . ?
C62 C63 1.403(10) . ?
C63 C64 1.418(12) . ?
C63 H63A 0.9300 . ?
C64 C65 1.383(18) . ?
C64 H64A 0.9300 . ?
C65 C66 1.351(19) . ?
C65 H65A 0.9300 . ?
C66 C67 1.384(12) . ?
C66 H66A 0.9300 . ?
C67 H67A 0.9300 . ?
C68 C69 1.388(9) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.519(8) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.383(9) . ?
C71 C76 1.404(10) . ?
C72 C73 1.411(13) . ?
C72 H72A 0.9300 . ?
C73 C74 1.380(19) . ?
C73 H73A 0.9300 . ?
C74 C75 1.360(19) . ?
C74 H74A 0.9300 . ?
C75 C76 1.410(12) . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
C77 C78 1.401(9) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
N9 C80 1.103(18) . ?
C79 C80 1.442(18) . ?
C79 H98A 0.9600 . ?
C79 H98B 0.9600 . ?
C79 H98C 0.9600 . ?
Cl1 O5 1.396(6) . ?
Cl1 O8 1.410(5) . ?
Cl1 O6 1.429(5) . ?
Cl1 O7 1.454(5) . ?
Cl2 O10 1.296(9) . ?
Cl2 O11 1.307(9) . ?
Cl2 O9 1.317(14) . ?
Cl2 O12 1.368(8) . ?
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 0.500 0.000 0.500 403.1 16.1
2 0.697 0.237 0.436 19.1 -0.1
3 0.500 0.500 0.000 403.1 16.3
4 0.697 0.263 0.936 19.1 0.1
5 0.303 0.737 0.064 19.1 -0.1
6 0.303 0.763 0.564 19.1 0.0
