#------------------------------------------------------------------------------
#$Date: 2016-02-04 01:40:30 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175504 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/45/4344570.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_4344570
loop_
_publ_author_name
'Shen, Fuxing'
'Huang, Wei'
'Wu, Dayu'
'Zheng, Zhe'
'Huang, Xing-Cai'
'Sato, Osamu'
_publ_section_title
;
 Redox Modulation of Spin Crossover within a Cobalt Metallogrid.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              902
_journal_page_last               908
_journal_paper_doi               10.1021/acs.inorgchem.5b02442
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C72 H64 Co4 N32, 4(Cl O4), 6(C3 N O), O2, O'
_chemical_formula_sum            'C90 H64 Cl4 Co4 N38 O25'
_chemical_formula_weight         2455.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.480(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.314(4)
_cell_length_b                   15.745(3)
_cell_length_c                   33.445(6)
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.512
_cell_measurement_theta_min      2.393
_cell_volume                     11203(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.1230
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            36140
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         1.220
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_refine_diff_density_max         1.287
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         12615
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0929
_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)+(0.1400P)²+9.9789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2548
_refine_ls_wR_factor_ref         0.2992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6329
_reflns_number_total             12615
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02442_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               4344570
_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.
;
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.850
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Co1 Co 0.30899(4) 0.70507(5) 0.17418(2) 0.0317(2) Uani 1 1 d . . .
Co2 Co 0.39332(4) 0.72074(6) 0.36749(3) 0.0350(3) Uani 1 1 d . . .
N5 N 0.3313(2) 0.7191(3) 0.23115(14) 0.0310(11) Uani 1 1 d . . .
N4 N 0.3665(2) 0.7094(3) 0.31099(15) 0.0338(12) Uani 1 1 d . . .
N12 N 0.5186(2) 0.7255(3) 0.14359(15) 0.0340(12) Uani 1 1 d . . .
N16 N 0.3957(2) 0.7025(3) 0.16127(14) 0.0309(11) Uani 1 1 d . . .
C8 C 0.3565(3) 0.7880(4) 0.29394(19) 0.0362(15) Uani 1 1 d . . .
N3 N 0.3767(2) 0.8357(3) 0.35702(16) 0.0364(12) Uani 1 1 d . . .
N13 N 0.2244(2) 0.7375(4) 0.18132(16) 0.0380(13) Uani 1 1 d . . .
N11 N 0.5905(2) 0.6047(3) 0.12525(15) 0.0372(12) Uani 1 1 d . . .
N15 N 0.3169(2) 0.8203(3) 0.16165(16) 0.0358(12) Uani 1 1 d . . .
C11 C 0.3346(3) 0.6428(4) 0.25005(17) 0.0317(14) Uani 1 1 d . . .
N8 N 0.2834(2) 0.6614(4) 0.12263(15) 0.0380(13) Uani 1 1 d . . .
C35 C 0.4185(3) 0.7830(4) 0.15568(18) 0.0336(14) Uani 1 1 d . . .
C9 C 0.3409(3) 0.7899(4) 0.25220(19) 0.0344(14) Uani 1 1 d . . .
H9A H 0.3373 0.8420 0.2392 0.041 Uiso 1 1 calc R U .
N1 N 0.4122(3) 0.7636(4) 0.42016(17) 0.0468(14) Uani 1 1 d . . .
N6 N 0.3026(2) 0.5898(3) 0.18795(15) 0.0340(12) Uani 1 1 d . . .
N14 N 0.2651(2) 0.8705(3) 0.16248(16) 0.0402(13) Uani 1 1 d . . .
C7 C 0.3620(3) 0.8587(4) 0.3202(2) 0.0393(15) Uani 1 1 d . . .
N9 N 0.6876(2) 0.6858(4) 0.11753(17) 0.0448(14) Uani 1 1 d . . .
C32 C 0.2145(3) 0.8211(4) 0.1714(2) 0.0407(16) Uani 1 1 d . . .
C36 C 0.4309(3) 0.6365(4) 0.15456(19) 0.0384(15) Uani 1 1 d . . .
H36A H 0.4143 0.5823 0.1570 0.046 Uiso 1 1 calc R U .
N7 N 0.2854(3) 0.5331(3) 0.15975(16) 0.0414(13) Uani 1 1 d . . .
C18 C 0.2717(3) 0.7037(5) 0.0880(2) 0.0467(17) Uani 1 1 d . . .
H18A H 0.2784 0.7620 0.0872 0.056 Uiso 1 1 calc R U .
C26 C 0.4928(3) 0.6456(4) 0.14385(18) 0.0344(14) Uani 1 1 d . . .
C10 C 0.3548(3) 0.6395(4) 0.29020(18) 0.0342(14) Uani 1 1 d . . .
H10A H 0.3601 0.5870 0.3027 0.041 Uiso 1 1 calc R U .
C27 C 0.4813(3) 0.7924(4) 0.14895(18) 0.0353(14) Uani 1 1 d . . .
H27A H 0.4982 0.8468 0.1481 0.042 Uiso 1 1 calc R U .
C5 C 0.4022(3) 0.8471(5) 0.4223(2) 0.0464(17) Uani 1 1 d . . .
C23 C 0.6884(3) 0.5999(5) 0.1094(2) 0.0457(17) Uani 1 1 d . . .
C34 C 0.3719(3) 0.8495(4) 0.15616(19) 0.0344(14) Uani 1 1 d . . .
C25 C 0.5333(3) 0.5770(4) 0.13248(18) 0.0361(15) Uani 1 1 d . . .
N10 N 0.6359(2) 0.5525(4) 0.11430(17) 0.0455(14) Uani 1 1 d . . .
C14 C 0.2736(3) 0.5748(4) 0.1240(2) 0.0401(16) Uani 1 1 d . . .
C13 C 0.3166(3) 0.5696(4) 0.22544(19) 0.0362(14) Uani 1 1 d . . .
N2 N 0.3838(3) 0.8918(4) 0.38759(17) 0.0477(15) Uani 1 1 d . . .
C31 C 0.1537(3) 0.8563(5) 0.1720(2) 0.0503(19) Uani 1 1 d . . .
H31A H 0.1463 0.9130 0.1654 0.060 Uiso 1 1 calc R U .
C33 C 0.3854(3) 0.9410(4) 0.1489(2) 0.0462(17) Uani 1 1 d . . .
H33A H 0.4295 0.9482 0.1456 0.069 Uiso 1 1 calc R U .
H33B H 0.3620 0.9596 0.1251 0.069 Uiso 1 1 calc R U .
H33C H 0.3734 0.9741 0.1713 0.069 Uiso 1 1 calc R U .
C29 C 0.1158(3) 0.7208(5) 0.1922(3) 0.059(2) Uani 1 1 d . . .
H29A H 0.0826 0.6869 0.1994 0.070 Uiso 1 1 calc R U .
C1 C 0.4322(4) 0.7192(5) 0.4540(2) 0.061(2) Uani 1 1 d . . .
H1A H 0.4392 0.6610 0.4523 0.073 Uiso 1 1 calc R U .
C17 C 0.2503(4) 0.6624(6) 0.0542(2) 0.066(2) Uani 1 1 d . . .
H17A H 0.2435 0.6925 0.0304 0.079 Uiso 1 1 calc R U .
C28 C 0.1748(3) 0.6878(5) 0.1911(2) 0.0456(17) Uani 1 1 d . . .
H28A H 0.1814 0.6307 0.1970 0.055 Uiso 1 1 calc R U .
C30 C 0.1060(3) 0.8041(5) 0.1825(3) 0.057(2) Uani 1 1 d . . .
H30A H 0.0656 0.8263 0.1832 0.068 Uiso 1 1 calc R U .
C24 C 0.5138(3) 0.4855(4) 0.1280(2) 0.0536(19) Uani 1 1 d . . .
H24A H 0.4708 0.4794 0.1347 0.080 Uiso 1 1 calc R U .
H24B H 0.5178 0.4677 0.1008 0.080 Uiso 1 1 calc R U .
H24C H 0.5402 0.4509 0.1456 0.080 Uiso 1 1 calc R U .
C12 C 0.3108(4) 0.4816(5) 0.2421(2) 0.057(2) Uani 1 1 d . . .
H12A H 0.3236 0.4819 0.2701 0.086 Uiso 1 1 calc R U .
H12B H 0.2679 0.4631 0.2385 0.086 Uiso 1 1 calc R U .
H12C H 0.3373 0.4436 0.2282 0.086 Uiso 1 1 calc R U .
C6 C 0.3502(3) 0.9483(4) 0.3087(2) 0.0499(18) Uani 1 1 d . . .
H6A H 0.3401 0.9518 0.2804 0.075 Uiso 1 1 calc R U .
H6B H 0.3156 0.9699 0.3229 0.075 Uiso 1 1 calc R U .
H6C H 0.3871 0.9815 0.3155 0.075 Uiso 1 1 calc R U .
C2 C 0.4419(5) 0.7590(8) 0.4896(3) 0.092(3) Uani 1 1 d . . .
H2A H 0.4562 0.7281 0.5120 0.110 Uiso 1 1 calc R U .
C15 C 0.2509(4) 0.5326(5) 0.0896(2) 0.061(2) Uani 1 1 d . . .
H15A H 0.2440 0.4743 0.0903 0.073 Uiso 1 1 calc R U .
C3 C 0.4306(5) 0.8464(7) 0.4932(3) 0.079(3) Uani 1 1 d . . .
H3A H 0.4361 0.8734 0.5179 0.095 Uiso 1 1 calc R U .
C16 C 0.2387(4) 0.5763(6) 0.0548(2) 0.068(2) Uani 1 1 d . . .
H16A H 0.2227 0.5485 0.0319 0.081 Uiso 1 1 calc R U .
C4 C 0.4113(4) 0.8913(6) 0.4595(2) 0.068(2) Uani 1 1 d . . .
H4A H 0.4043 0.9495 0.4608 0.082 Uiso 1 1 calc R U .
C20 C 0.7933(4) 0.6970(7) 0.1002(3) 0.072(3) Uani 1 1 d . . .
H20A H 0.8284 0.7308 0.0970 0.087 Uiso 1 1 calc R U .
C19 C 0.7388(3) 0.7321(5) 0.1125(2) 0.057(2) Uani 1 1 d . . .
H19A H 0.7376 0.7902 0.1176 0.069 Uiso 1 1 calc R U .
C22 C 0.7446(4) 0.5636(6) 0.0978(3) 0.066(2) Uani 1 1 d . . .
H22A H 0.7467 0.5053 0.0935 0.079 Uiso 1 1 calc R U .
C21 C 0.7953(4) 0.6117(6) 0.0928(3) 0.072(3) Uani 1 1 d . . .
H21A H 0.8319 0.5872 0.0843 0.087 Uiso 1 1 calc R U .
Cl3 Cl 0.5000 0.4874(3) 0.2500 0.0874(11) Uani 1 2 d DS T P
Cl2 Cl 0.5000 0.9649(3) 0.2500 0.0888(11) Uani 1 2 d S T P
O3 O 0.4222(5) 0.8406(7) 0.0663(2) 0.155(4) Uani 1 1 d . . .
O2 O 0.3969(5) 0.8645(9) -0.0001(2) 0.185(5) Uani 1 1 d . . .
O5 O 0.5112(5) 1.0149(9) 0.2167(4) 0.211(6) Uani 1 1 d . . .
O4 O 0.3228(5) 0.8886(8) 0.0481(3) 0.169(4) Uani 1 1 d . . .
O6 O 0.4467(4) 0.9147(8) 0.2399(3) 0.163(4) Uani 1 1 d . . .
O7 O 0.5411(5) 0.5197(12) 0.2251(4) 0.256(9) Uani 1 1 d . . .
N19 N 0.3917(6) 0.5878(9) -0.0004(4) 0.130(4) Uani 1 1 d . . .
C43 C 0.4079(7) 0.6238(11) 0.0346(5) 0.141(6) Uani 1 1 d . . .
Cl1 Cl 0.38608(14) 0.88927(19) 0.03856(7) 0.0837(8) Uani 1 1 d . . .
O10 O 0.4269(8) 0.5829(12) 0.0631(4) 0.268(10) Uani 1 1 d . . .
C44 C 0.3589(11) 0.6360(16) -0.0332(5) 0.221(10) Uani 1 1 d . . .
O1 O 0.4057(7) 0.9720(8) 0.0447(4) 0.202(6) Uani 1 1 d . . .
C45 C 0.3953(19) 0.5017(16) -0.0090(7) 0.37(2) Uani 1 1 d . . .
N17 N 0.0315(8) 0.6561(13) 0.0979(4) 0.140(6) Uani 1 1 d . . .
O9 O -0.0379(11) 0.7426(19) 0.0994(7) 0.257(10) Uani 1 1 d . . .
C37 C 0.013(2) 0.728(4) 0.0925(9) 0.27(2) Uani 1 1 d . . .
C39 C 0.0929(11) 0.632(2) 0.0933(7) 0.275(16) Uani 1 1 d D . .
C38 C 0.0046(17) 0.583(2) 0.1047(9) 0.36(3) Uani 1 1 d D . .
N18 N 0.1278(7) 0.7135(12) 0.2973(4) 0.227(10) Uani 1 1 d D . .
C41 C 0.0641(7) 0.7054(17) 0.2988(9) 0.254(14) Uani 1 1 d D . .
C42 C 0.1488(14) 0.6317(14) 0.2919(7) 0.45(4) Uani 1 1 d D . .
O12 O 0.5000 0.7252(9) 0.2500 0.172(6) Uani 1 2 d S T P
O11B O 0.2613(8) 0.6999(10) 0.5087(5) 0.258(7) Uiso 1 1 d . . .
O8 O 0.2228(7) 0.7309(14) 0.2902(6) 0.294(9) Uiso 1 1 d D . .
C40 C 0.1721(11) 0.7710(13) 0.2928(6) 0.177(7) Uiso 1 1 d . . .
O13 O 0.4704(10) 0.4223(10) 0.2284(6) 0.332(11) Uiso 1 1 d 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'
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'
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'
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
N15 Co1 N6 178.4(2) . .
N15 Co1 N13 82.3(2) . .
N6 Co1 N13 98.4(2) . .
N15 Co1 N8 99.9(2) . .
N6 Co1 N8 81.5(2) . .
N13 Co1 N8 89.4(2) . .
N15 Co1 N16 82.5(2) . .
N6 Co1 N16 96.9(2) . .
N13 Co1 N16 164.6(2) . .
N8 Co1 N16 90.9(2) . .
N15 Co1 N5 95.1(2) . .
N6 Co1 N5 83.5(2) . .
N13 Co1 N5 91.3(2) . .
N8 Co1 N5 164.9(2) . .
N16 Co1 N5 92.4(2) . .
N11 Co2 N3 176.7(2) 2_655 .
N11 Co2 N9 81.2(3) 2_655 2_655
N3 Co2 N9 99.5(2) . 2_655
N11 Co2 N1 101.4(2) 2_655 .
N3 Co2 N1 81.8(2) . .
N9 Co2 N1 90.1(2) 2_655 .
N11 Co2 N12 83.7(2) 2_655 2_655
N3 Co2 N12 95.8(2) . 2_655
N9 Co2 N12 164.7(2) 2_655 2_655
N1 Co2 N12 90.6(2) . 2_655
N11 Co2 N4 94.4(2) 2_655 .
N3 Co2 N4 82.3(2) . .
N9 Co2 N4 90.7(2) 2_655 .
N1 Co2 N4 164.0(2) . .
N12 Co2 N4 92.8(2) 2_655 .
C9 N5 C11 119.6(5) . .
C9 N5 Co1 129.4(4) . .
C11 N5 Co1 110.9(4) . .
C10 N4 C8 120.9(5) . .
C10 N4 Co2 128.6(4) . .
C8 N4 Co2 110.4(4) . .
C27 N12 C26 118.6(5) . .
C27 N12 Co2 130.3(4) . 2_655
C26 N12 Co2 111.0(4) . 2_655
C36 N16 C35 119.8(5) . .
C36 N16 Co1 128.6(4) . .
C35 N16 Co1 111.4(4) . .
N4 C8 C9 116.7(6) . .
N4 C8 C7 116.5(6) . .
C9 C8 C7 126.9(6) . .
C7 N3 N2 122.8(6) . .
C7 N3 Co2 118.5(4) . .
N2 N3 Co2 118.6(4) . .
C32 N13 C28 119.7(6) . .
C32 N13 Co1 111.2(4) . .
C28 N13 Co1 128.9(5) . .
C25 N11 N10 122.4(6) . .
C25 N11 Co2 117.4(4) . 2_655
N10 N11 Co2 120.2(4) . 2_655
C34 N15 N14 123.1(5) . .
C34 N15 Co1 118.3(4) . .
N14 N15 Co1 118.3(4) . .
N5 C11 C10 119.2(5) . .
N5 C11 C13 115.7(5) . .
C10 C11 C13 125.0(6) . .
C18 N8 C14 119.7(6) . .
C18 N8 Co1 128.9(5) . .
C14 N8 Co1 111.3(4) . .
N16 C35 C27 118.5(5) . .
N16 C35 C34 114.7(5) . .
C27 C35 C34 126.8(6) . .
N5 C9 C8 121.7(6) . .
N5 C9 H9A 119.2 . .
C8 C9 H9A 119.2 . .
C5 N1 C1 119.9(6) . .
C5 N1 Co2 111.9(5) . .
C1 N1 Co2 128.2(5) . .
C13 N6 N7 123.4(5) . .
C13 N6 Co1 117.0(4) . .
N7 N6 Co1 119.6(4) . .
N15 N14 C32 108.9(5) . .
N3 C7 C8 111.8(6) . .
N3 C7 C6 122.5(6) . .
C8 C7 C6 125.6(6) . .
C19 N9 C23 119.5(6) . .
C19 N9 Co2 129.5(6) . 2_655
C23 N9 Co2 110.9(4) . 2_655
N13 C32 N14 118.8(5) . .
N13 C32 C31 120.2(6) . .
N14 C32 C31 120.9(6) . .
N16 C36 C26 121.6(6) . .
N16 C36 H36A 119.2 . .
C26 C36 H36A 119.2 . .
N6 N7 C14 108.8(5) . .
N8 C18 C17 121.0(7) . .
N8 C18 H18A 119.5 . .
C17 C18 H18A 119.5 . .
N12 C26 C36 118.7(6) . .
N12 C26 C25 115.8(5) . .
C36 C26 C25 125.4(6) . .
N4 C10 C11 121.2(6) . .
N4 C10 H10A 119.4 . .
C11 C10 H10A 119.4 . .
N12 C27 C35 121.9(6) . .
N12 C27 H27A 119.1 . .
C35 C27 H27A 119.1 . .
N1 C5 N2 119.3(6) . .
N1 C5 C4 120.9(7) . .
N2 C5 C4 119.8(7) . .
N10 C23 N9 119.5(6) . .
N10 C23 C22 122.1(7) . .
N9 C23 C22 118.3(7) . .
N15 C34 C35 112.2(5) . .
N15 C34 C33 123.8(6) . .
C35 C34 C33 123.9(6) . .
N11 C25 C26 111.8(6) . .
N11 C25 C24 123.1(6) . .
C26 C25 C24 125.1(6) . .
N11 N10 C23 108.1(6) . .
N7 C14 N8 118.7(6) . .
N7 C14 C15 121.9(6) . .
N8 C14 C15 119.4(6) . .
N6 C13 C11 112.6(5) . .
N6 C13 C12 124.1(6) . .
C11 C13 C12 123.2(6) . .
N3 N2 C5 108.2(6) . .
C30 C31 C32 117.7(7) . .
C30 C31 H31A 121.1 . .
C32 C31 H31A 121.1 . .
C34 C33 H33A 109.5 . .
C34 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C34 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C28 C29 C30 119.3(7) . .
C28 C29 H29A 120.4 . .
C30 C29 H29A 120.4 . .
C2 C1 N1 120.9(8) . .
C2 C1 H1A 119.6 . .
N1 C1 H1A 119.6 . .
C18 C17 C16 120.6(7) . .
C18 C17 H17A 119.7 . .
C16 C17 H17A 119.7 . .
C29 C28 N13 121.0(7) . .
C29 C28 H28A 119.5 . .
N13 C28 H28A 119.5 . .
C29 C30 C31 122.1(7) . .
C29 C30 H30A 118.9 . .
C31 C30 H30A 118.9 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C13 C12 H12A 109.5 . .
C13 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C13 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C7 C6 H6A 109.5 . .
C7 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C7 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C1 C2 C3 120.8(9) . .
C1 C2 H2A 119.6 . .
C3 C2 H2A 119.6 . .
C16 C15 C14 120.2(8) . .
C16 C15 H15A 119.9 . .
C14 C15 H15A 119.9 . .
C4 C3 C2 118.6(8) . .
C4 C3 H3A 120.7 . .
C2 C3 H3A 120.7 . .
C15 C16 C17 119.0(7) . .
C15 C16 H16A 120.5 . .
C17 C16 H16A 120.5 . .
C3 C4 C5 118.9(8) . .
C3 C4 H4A 120.6 . .
C5 C4 H4A 120.6 . .
C21 C20 C19 119.2(8) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
N9 C19 C20 122.1(8) . .
N9 C19 H19A 118.9 . .
C20 C19 H19A 118.9 . .
C21 C22 C23 120.9(8) . .
C21 C22 H22A 119.5 . .
C23 C22 H22A 119.5 . .
C22 C21 C20 119.9(8) . .
C22 C21 H21A 120.1 . .
C20 C21 H21A 120.1 . .
O7 Cl3 O7 135.5(18) . 2_655
O7 Cl3 O13 104.5(12) . .
O7 Cl3 O13 108.1(12) 2_655 .
O7 Cl3 O13 108.1(12) . 2_655
O7 Cl3 O13 104.5(12) 2_655 2_655
O13 Cl3 O13 84.5(17) . 2_655
O5 Cl2 O5 111.4(14) 2_655 .
O5 Cl2 O6 107.4(7) 2_655 2_655
O5 Cl2 O6 109.5(7) . 2_655
O5 Cl2 O6 109.5(7) 2_655 .
O5 Cl2 O6 107.4(7) . .
O6 Cl2 O6 111.7(11) 2_655 .
C43 N19 C45 125.9(15) . .
C43 N19 C44 121.5(15) . .
C45 N19 C44 112.1(15) . .
O10 C43 N19 121.9(18) . .
O1 Cl1 O2 109.7(8) . .
O1 Cl1 O3 105.6(8) . .
O2 Cl1 O3 110.5(6) . .
O1 Cl1 O4 105.1(8) . .
O2 Cl1 O4 115.3(7) . .
O3 Cl1 O4 110.0(6) . .
C37 N17 C38 135(3) . .
C37 N17 C39 123(3) . .
C38 N17 C39 102.2(19) . .
O9 C37 N17 117(6) . .
C40 N18 C41 142(2) . .
C40 N18 C42 112.5(18) . .
C41 N18 C42 104.5(13) . .
O8 C40 N18 106.7(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N15 1.873(5) .
Co1 N6 1.879(5) .
Co1 N13 1.902(5) .
Co1 N8 1.905(5) .
Co1 N16 1.923(5) .
Co1 N5 1.948(5) .
Co2 N11 1.873(5) 2_655
Co2 N3 1.873(6) .
Co2 N9 1.906(6) 2_655
Co2 N1 1.906(6) .
Co2 N12 1.938(5) 2_655
Co2 N4 1.949(5) .
N5 C9 1.327(8) .
N5 C11 1.357(7) .
N4 C10 1.316(8) .
N4 C8 1.375(8) .
N12 C27 1.338(8) .
N12 C26 1.374(8) .
N12 Co2 1.938(5) 2_655
N16 C36 1.310(8) .
N16 C35 1.374(7) .
C8 C9 1.416(9) .
C8 C7 1.418(9) .
N3 C7 1.305(8) .
N3 N2 1.353(7) .
N13 C32 1.371(9) .
N13 C28 1.371(8) .
N11 C25 1.330(8) .
N11 N10 1.338(7) .
N11 Co2 1.873(5) 2_655
N15 C34 1.282(8) .
N15 N14 1.359(7) .
C11 C10 1.386(8) .
C11 C13 1.455(8) .
N8 C18 1.347(8) .
N8 C14 1.380(8) .
C35 C27 1.378(9) .
C35 C34 1.444(8) .
C9 H9A 0.9300 .
N1 C5 1.335(9) .
N1 C1 1.375(9) .
N6 C13 1.310(8) .
N6 N7 1.335(7) .
N14 C32 1.377(8) .
C7 C6 1.479(9) .
N9 C19 1.332(9) .
N9 C23 1.380(9) .
N9 Co2 1.906(6) 2_655
C32 C31 1.409(9) .
C36 C26 1.394(9) .
C36 H36A 0.9300 .
N7 C14 1.375(8) .
C18 C17 1.358(10) .
C18 H18A 0.9300 .
C26 C25 1.448(9) .
C10 H10A 0.9300 .
C27 H27A 0.9300 .
C5 N2 1.395(9) .
C5 C4 1.427(10) .
C23 N10 1.362(9) .
C23 C22 1.403(10) .
C34 C33 1.492(9) .
C25 C24 1.505(9) .
C14 C15 1.391(9) .
C13 C12 1.500(9) .
C31 C30 1.371(10) .
C31 H31A 0.9300 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C29 C28 1.363(10) .
C29 C30 1.364(10) .
C29 H29A 0.9300 .
C1 C2 1.351(12) .
C1 H1A 0.9300 .
C17 C16 1.379(12) .
C17 H17A 0.9300 .
C28 H28A 0.9300 .
C30 H30A 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C2 C3 1.404(14) .
C2 H2A 0.9300 .
C15 C16 1.362(11) .
C15 H15A 0.9300 .
C3 C4 1.372(12) .
C3 H3A 0.9300 .
C16 H16A 0.9300 .
C4 H4A 0.9300 .
C20 C21 1.366(12) .
C20 C19 1.372(11) .
C20 H20A 0.9300 .
C19 H19A 0.9300 .
C22 C21 1.339(12) .
C22 H22A 0.9300 .
C21 H21A 0.9300 .
Cl3 O7 1.345(10) .
Cl3 O7 1.345(10) 2_655
Cl3 O13 1.384(9) .
Cl3 O13 1.384(9) 2_655
Cl2 O5 1.396(10) 2_655
Cl2 O5 1.396(10) .
Cl2 O6 1.407(9) 2_655
Cl2 O6 1.407(9) .
O3 Cl1 1.397(8) .
O2 Cl1 1.383(9) .
O4 Cl1 1.405(10) .
N19 C43 1.327(17) .
N19 C45 1.39(2) .
N19 C44 1.48(2) .
C43 O10 1.201(19) .
Cl1 O1 1.379(12) .
N17 C37 1.21(5) .
N17 C38 1.31(3) .
N17 C39 1.38(2) .
O9 C37 1.15(4) .
N18 C40 1.32(2) .
N18 C41 1.366(9) .
N18 C42 1.380(10) .
O11B O11B 1.74(3) 7_566
O8 C40 1.26(2) .
