#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:25:09 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228843 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/99/1549930.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_1549930
loop_
_publ_author_name
'Geng, Dantong'
'Han, Xu'
'Bi, Yanfeng'
'Qin, Yucai'
'Li, Qiang'
'Huang, Liangliang'
'Zhou, Kun'
'Song, Lijuan'
'Zheng, Zhiping'
_publ_section_title
;
 Merohedral icosahedral M₄₈ (M = CoII,
 NiII) cage clusters supported by thiacalix[4]arene.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              8535
_journal_page_last               8541
_journal_paper_doi               10.1039/c8sc03193b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C642 H612 Cl12 Co48 N72 O126 S48'
_chemical_formula_sum            'C642 H612 Cl12 Co48 N72 O126 S48'
_chemical_formula_weight         16144.92
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-22 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   37.232(8)
_cell_length_b                   37.232(8)
_cell_length_c                   80.093(18)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.0141
_cell_measurement_theta_min      2.2891
_cell_volume                     96152(4)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -84
_diffrn_reflns_number            78546
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        21.985
_diffrn_reflns_theta_max         21.985
_diffrn_reflns_theta_min         2.188
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_description       block
_exptl_crystal_F_000             24732
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1313
_refine_ls_number_reflns         25993
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2227
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16044
_reflns_number_total             25993
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc03193b2.cif
_cod_data_source_block           LSHU01-Co48
_cod_depositor_comments
'Adding full bibliography for 1549930--1549931.cif.'
_cod_original_cell_volume        96150(46)
_cod_database_code               1549930
_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   0.829
_shelx_estimated_absorpt_t_max   0.847
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.21813(3) 0.42710(3) 0.55940(2) 0.0900(3) Uani 1 1 d . . . . .
Co2 Co 0.12743(2) 0.36491(3) 0.57593(2) 0.0787(2) Uani 1 1 d . . . . .
Co3 Co 0.08537(2) 0.41634(3) 0.56334(2) 0.0778(2) Uani 1 1 d . . . . .
Co4 Co 0.17341(3) 0.48240(3) 0.54591(2) 0.0890(3) Uani 1 1 d . . . . .
Co5 Co 0.11950(2) 0.30195(2) 0.71306(2) 0.0771(2) Uani 1 1 d . . . . .
Co6 Co 0.07005(2) 0.27956(2) 0.67525(2) 0.0727(2) Uani 1 1 d . . . . .
Co7 Co 0.00613(2) 0.30465(2) 0.69197(2) 0.0692(2) Uani 1 1 d . . . . .
Co8 Co 0.05136(2) 0.32412(2) 0.72725(2) 0.0727(2) Uani 1 1 d . . . . .
S1 S 0.24171(7) 0.39680(7) 0.53731(2) 0.1128(6) Uani 1 1 d . . . . .
S2 S 0.09546(7) 0.29091(6) 0.56812(2) 0.1064(6) Uani 1 1 d . . . . .
S3 S 0.02394(6) 0.37649(7) 0.54393(2) 0.1110(6) Uani 1 1 d . . . . .
S4 S 0.17114(6) 0.48643(7) 0.51451(2) 0.1157(7) Uani 1 1 d . . . . .
S5 S 0.12132(5) 0.24304(5) 0.72674(2) 0.0897(5) Uani 1 1 d . . . . .
S6 S 0.03919(5) 0.20571(5) 0.66633(2) 0.0936(5) Uani 1 1 d . . . . .
S7 S -0.06929(5) 0.25036(5) 0.69133(2) 0.0834(4) Uani 1 1 d . . . . .
S8 S 0.00818(6) 0.28112(6) 0.75171(2) 0.0942(5) Uani 1 1 d . . . . .
Cl1 Cl 0.08938(6) 0.34190(6) 0.69697(2) 0.1089(6) Uani 1 1 d . . . . .
Cl2 Cl 0.16704(7) 0.44766(7) 0.57490(3) 0.1291(7) Uani 1 1 d . . . . .
O1 O 0.16650(13) 0.37291(13) 0.55711(5) 0.0855(11) Uani 1 1 d . . . . .
O2 O 0.08674(13) 0.36426(13) 0.56034(5) 0.0875(11) Uani 1 1 d . . . . .
O3 O 0.11516(11) 0.43746(12) 0.54213(5) 0.0775(10) Uani 1 1 d . . . . .
O4 O 0.20387(13) 0.45165(14) 0.54006(5) 0.0903(12) Uani 1 1 d . . . . .
O5 O 0.08965(11) 0.26073(11) 0.69517(4) 0.0695(9) Uani 1 1 d . . . . .
O6 O 0.01291(11) 0.25834(11) 0.68357(5) 0.0749(10) Uani 1 1 d . . . . .
O7 O -0.00022(11) 0.28386(11) 0.71516(4) 0.0713(9) Uani 1 1 d . . . . .
O8 O 0.07025(11) 0.28251(11) 0.72767(5) 0.0754(10) Uani 1 1 d . . . . .
O9 O 0.23252(14) 0.40396(16) 0.58050(5) 0.1049(14) Uani 1 1 d . . . . .
O10 O 0.16917(15) 0.36914(18) 0.59168(5) 0.1200(17) Uani 1 1 d . . . . .
O11 O 0.33429(12) 0.37071(13) 0.60804(5) 0.0833(11) Uani 1 1 d . . . . .
O12 O 0.31668(12) 0.33867(13) 0.63306(6) 0.0875(12) Uani 1 1 d . . . . .
O13 O 0.09188(12) 0.36052(13) 0.59587(4) 0.0833(11) Uani 1 1 d . . . . .
O14 O 0.06354(13) 0.39723(14) 0.58637(5) 0.0956(13) Uani 1 1 d . . . . .
O15 O 0.05965(13) 0.31300(14) 0.65671(5) 0.0915(12) Uani 1 1 d . . . . .
O16 O 0.01469(12) 0.32851(12) 0.66914(5) 0.0818(11) Uani 1 1 d . . . . .
O17 O 0.40541(13) 0.43801(14) 0.59516(6) 0.0945(13) Uani 1 1 d . . . . .
O18 O 0.46998(13) 0.48590(12) 0.60329(5) 0.0908(12) Uani 1 1 d . . . . .
O19 O 0.48508(14) 0.63275(13) 0.55583(6) 0.0976(13) Uani 1 1 d . . . . .
O20 O 0.52941(14) 0.61712(11) 0.56809(5) 0.0849(11) Uani 1 1 d . . . . .
O21 O 0.22918(16) 0.53750(17) 0.54951(9) 0.153(2) Uani 1 1 d . . . . .
N1 N 0.17507(15) 0.31609(18) 0.64545(6) 0.0871(14) Uani 1 1 d . . . . .
N2 N 0.1705(2) 0.2811(2) 0.65300(9) 0.122(2) Uani 1 1 d . . . . .
N3 N 0.1393(2) 0.2680(2) 0.66272(9) 0.126(2) Uani 1 1 d . . . . .
N4 N 0.12247(15) 0.29461(17) 0.66135(7) 0.0865(14) Uani 1 1 d . . . . .
N5 N 0.01669(17) 0.44039(19) 0.63517(7) 0.0976(16) Uani 1 1 d . . . . .
N6 N 0.0192(3) 0.4580(3) 0.64962(10) 0.163(3) Uani 1 1 d . . . . .
N7 N 0.0068(3) 0.4850(3) 0.64766(11) 0.167(3) Uani 1 1 d . . . . .
N8 N -0.00649(18) 0.48203(19) 0.63159(8) 0.0999(17) Uani 1 1 d . . . . .
N9 N 0.34339(19) 0.5112(2) 0.56781(7) 0.0986(16) Uani 1 1 d . . . . .
N10 N 0.3330(2) 0.5390(2) 0.56290(10) 0.140(2) Uani 1 1 d . . . . .
N12 N 0.27812(19) 0.4785(2) 0.56303(7) 0.1060(18) Uani 1 1 d . . . . .
N11 N 0.2927(2) 0.5184(3) 0.56003(9) 0.129(2) Uani 1 1 d . . . . .
C1 C 0.1655(2) 0.3401(3) 0.55034(8) 0.0928(19) Uani 1 1 d . . . . .
C2 C 0.1985(2) 0.3454(2) 0.53996(8) 0.100(2) Uani 1 1 d . . . . .
C3 C 0.2000(3) 0.3127(3) 0.53360(9) 0.117(2) Uani 1 1 d . . . . .
H3A H 0.2236 0.3175 0.5272 0.140 Uiso 1 1 calc R U . . .
C4 C 0.1683(3) 0.2721(3) 0.53608(12) 0.135(3) Uani 1 1 d . . . . .
C5 C 0.1348(3) 0.2659(3) 0.54646(10) 0.129(3) Uani 1 1 d . . . . .
H5A H 0.1124 0.2387 0.5485 0.155 Uiso 1 1 calc R U . . .
C6 C 0.1350(3) 0.3003(3) 0.55361(9) 0.108(2) Uani 1 1 d . . . . .
C7 C 0.0572(2) 0.3300(2) 0.55440(8) 0.0868(18) Uani 1 1 d . . . . .
C8 C 0.0557(2) 0.2923(3) 0.55636(8) 0.102(2) Uani 1 1 d . . . . .
C9 C 0.0223(3) 0.2553(3) 0.55048(13) 0.152(4) Uani 1 1 d . . . . .
H9A H 0.0229 0.2304 0.5521 0.182 Uiso 1 1 calc R U . . .
C10 C -0.0111(3) 0.2532(3) 0.54263(16) 0.162(5) Uani 1 1 d . . . . .
C11 C -0.0093(3) 0.2914(4) 0.54091(11) 0.145(4) Uani 1 1 d . . . . .
H11A H -0.0323 0.2916 0.5359 0.173 Uiso 1 1 calc R U . . .
C12 C 0.0232(2) 0.3285(2) 0.54600(8) 0.099(2) Uani 1 1 d . . . . .
C13 C 0.0971(2) 0.4268(2) 0.52712(9) 0.101(2) Uani 1 1 d . . . . .
C14 C 0.0547(3) 0.3968(3) 0.52542(10) 0.143(3) Uani 1 1 d . . . . .
C15 C 0.0353(4) 0.3804(4) 0.50984(11) 0.205(6) Uani 1 1 d . . . . .
H15A H 0.0072 0.3590 0.5090 0.247 Uiso 1 1 calc R U . . .
C16 C 0.0612(4) 0.3983(5) 0.49548(13) 0.215(6) Uani 1 1 d . . . . .
C17 C 0.1023(4) 0.4291(4) 0.49658(11) 0.180(5) Uani 1 1 d . . . . .
H17A H 0.1190 0.4393 0.4868 0.216 Uiso 1 1 calc R U . . .
C18 C 0.1193(3) 0.4451(3) 0.51271(10) 0.138(3) Uani 1 1 d . . . . .
C19 C 0.2095(2) 0.4440(2) 0.52460(9) 0.102(2) Uani 1 1 d . . . . .
C20 C 0.1964(2) 0.4585(2) 0.51116(9) 0.106(2) Uani 1 1 d . . . . .
C21 C 0.2042(4) 0.4520(3) 0.49520(10) 0.166(4) Uani 1 1 d . . . . .
H21A H 0.1951 0.4621 0.4862 0.200 Uiso 1 1 calc R U . . .
C22 C 0.2262(5) 0.4297(4) 0.49151(11) 0.217(7) Uani 1 1 d . . . . .
C23 C 0.2369(4) 0.4138(3) 0.50486(11) 0.183(5) Uani 1 1 d . . . . .
H23A H 0.2509 0.3988 0.5029 0.220 Uiso 1 1 calc R U . . .
C24 C 0.2277(3) 0.4190(2) 0.52108(9) 0.108(2) Uani 1 1 d . . . . .
C25 C 0.08085(17) 0.22230(19) 0.69640(8) 0.0770(16) Uani 1 1 d . . . . .
C26 C 0.09426(18) 0.20804(19) 0.71008(9) 0.0850(17) Uani 1 1 d . . . . .
C27 C 0.0865(2) 0.1674(2) 0.71077(10) 0.102(2) Uani 1 1 d . . . . .
H27 H 0.0965 0.1592 0.7201 0.122 Uiso 1 1 calc R U . . .
C28 C 0.0652(2) 0.1390(2) 0.69859(12) 0.103(2) Uani 1 1 d . . . . .
C29 C 0.0519(2) 0.1519(2) 0.68513(11) 0.103(2) Uani 1 1 d . . . . .
H29A H 0.0384 0.1331 0.6762 0.124 Uiso 1 1 calc R U . . .
C30 C 0.0576(2) 0.1917(2) 0.68417(9) 0.0898(18) Uani 1 1 d . . . . .
C31 C -0.0186(2) 0.22146(18) 0.67922(8) 0.0809(16) Uani 1 1 d . . . . .
C32 C -0.01166(19) 0.19244(19) 0.67188(9) 0.0924(19) Uani 1 1 d . . . . .
C33 C -0.0455(3) 0.1549(2) 0.66646(12) 0.129(3) Uani 1 1 d . . . . .
H33A H -0.0406 0.1359 0.6604 0.154 Uiso 1 1 calc R U . . .
C34 C -0.0858(3) 0.1449(3) 0.66979(15) 0.148(4) Uani 1 1 d . . . . .
C35 C -0.0920(2) 0.1749(2) 0.67685(12) 0.126(3) Uani 1 1 d . . . . .
H35A H -0.1196 0.1696 0.6781 0.151 Uiso 1 1 calc R U . . .
C36 C -0.06056(19) 0.21154(18) 0.68215(8) 0.0849(17) Uani 1 1 d . . . . .
C37 C -0.03412(18) 0.26071(18) 0.72280(8) 0.0804(17) Uani 1 1 d . . . . .
C38 C -0.0712(2) 0.2415(2) 0.71319(9) 0.099(2) Uani 1 1 d . . . . .
C39 C -0.1101(2) 0.2161(3) 0.72061(12) 0.155(4) Uani 1 1 d . . . . .
H39A H -0.1348 0.2029 0.7141 0.185 Uiso 1 1 calc R U . . .
C40 C -0.1111(3) 0.2110(4) 0.73804(16) 0.211(6) Uani 1 1 d . . . . .
C41 C -0.0752(2) 0.2306(3) 0.74699(11) 0.154(4) Uani 1 1 d . . . . .
H41A H -0.0767 0.2285 0.7588 0.185 Uiso 1 1 calc R U . . .
C42 C -0.0381(2) 0.2528(2) 0.73979(8) 0.096(2) Uani 1 1 d . . . . .
C43 C 0.06088(19) 0.25597(17) 0.73953(7) 0.0736(15) Uani 1 1 d . . . . .
C44 C 0.03180(19) 0.24967(19) 0.75128(7) 0.0785(16) Uani 1 1 d . . . . .
C45 C 0.0215(3) 0.2212(3) 0.76354(11) 0.121(3) Uani 1 1 d . . . . .
H45A H 0.0010 0.2176 0.7714 0.146 Uiso 1 1 calc R U . . .
C46 C 0.0406(3) 0.1964(3) 0.76492(10) 0.126(3) Uani 1 1 d . . . . .
C47 C 0.0700(3) 0.2032(2) 0.75369(9) 0.107(2) Uani 1 1 d . . . . .
H47A H 0.0837 0.1874 0.7543 0.128 Uiso 1 1 calc R U . . .
C48 C 0.0811(2) 0.2329(2) 0.74113(8) 0.0888(18) Uani 1 1 d . . . . .
C49 C 0.1693(4) 0.2316(4) 0.52935(15) 0.180(4) Uiso 1 1 d D . . . .
C50 C -0.0455(5) 0.2076(5) 0.53837(19) 0.208(5) Uiso 1 1 d D . . . .
C51 C 0.0423(4) 0.3792(4) 0.47674(17) 0.194(5) Uiso 1 1 d . . . . .
C52 C 0.2433(5) 0.4314(5) 0.4730(2) 0.231(6) Uiso 1 1 d D . . . .
C53 C 0.0614(3) 0.0958(3) 0.69960(12) 0.139(3) Uiso 1 1 d . . . . .
C69 C 0.0372(4) 0.0715(4) 0.68306(18) 0.134(2) Uiso 0.699(9) 1 d . . P A 1
H69A H 0.0518 0.0880 0.6732 0.201 Uiso 0.699(9) 1 calc R U P A 1
H69B H 0.0089 0.0670 0.6833 0.201 Uiso 0.699(9) 1 calc R U P A 1
H69C H 0.0362 0.0447 0.6826 0.201 Uiso 0.699(9) 1 calc R U P A 1
C70 C 0.1020(4) 0.0992(4) 0.69894(18) 0.134(2) Uiso 0.699(9) 1 d . . P A 1
H70A H 0.1102 0.0999 0.6873 0.201 Uiso 0.699(9) 1 calc R U P A 1
H70B H 0.1009 0.0753 0.7046 0.201 Uiso 0.699(9) 1 calc R U P A 1
H70C H 0.1224 0.1247 0.7046 0.201 Uiso 0.699(9) 1 calc R U P A 1
C71 C 0.0390(4) 0.0753(4) 0.71399(16) 0.134(2) Uiso 0.699(9) 1 d . . P A 1
H71A H 0.0373 0.0482 0.7149 0.201 Uiso 0.699(9) 1 calc R U P A 1
H71B H 0.0110 0.0714 0.7133 0.201 Uiso 0.699(9) 1 calc R U P A 1
H71C H 0.0532 0.0920 0.7239 0.201 Uiso 0.699(9) 1 calc R U P A 1
C69' C 0.0289(10) 0.0664(10) 0.6938(4) 0.134(2) Uiso 0.301(9) 1 d . . P A 2
H69D H 0.0227 0.0406 0.6995 0.201 Uiso 0.301(9) 1 calc R U P A 2
H69E H 0.0324 0.0637 0.6818 0.201 Uiso 0.301(9) 1 calc R U P A 2
H69F H 0.0059 0.0717 0.6955 0.201 Uiso 0.301(9) 1 calc R U P A 2
C70' C 0.0994(10) 0.1017(11) 0.6884(4) 0.134(2) Uiso 0.301(9) 1 d . . P A 2
H70D H 0.1229 0.1298 0.6900 0.201 Uiso 0.301(9) 1 calc R U P A 2
H70E H 0.0912 0.0976 0.6766 0.201 Uiso 0.301(9) 1 calc R U P A 2
H70F H 0.1075 0.0814 0.6918 0.201 Uiso 0.301(9) 1 calc R U P A 2
C71' C 0.0771(10) 0.0856(9) 0.7169(4) 0.134(2) Uiso 0.301(9) 1 d . . P A 2
H71D H 0.0747 0.1018 0.7260 0.201 Uiso 0.301(9) 1 calc R U P A 2
H71E H 0.1062 0.0927 0.7157 0.201 Uiso 0.301(9) 1 calc R U P A 2
H71F H 0.0601 0.0559 0.7194 0.201 Uiso 0.301(9) 1 calc R U P A 2
C54 C -0.1252(4) 0.1017(4) 0.66395(15) 0.174(4) Uiso 1 1 d D . . . .
C72 C -0.1109(7) 0.0773(7) 0.6540(3) 0.164(3) Uiso 0.508(11) 1 d . . P B 1
H72A H -0.0909 0.0733 0.6605 0.247 Uiso 0.508(11) 1 calc R U P B 1
H72B H -0.0976 0.0923 0.6437 0.247 Uiso 0.508(11) 1 calc R U P B 1
H72C H -0.1347 0.0502 0.6512 0.247 Uiso 0.508(11) 1 calc R U P B 1
C73 C -0.1541(7) 0.1105(7) 0.6567(3) 0.164(3) Uiso 0.508(11) 1 d . . P B 1
H73A H -0.1637 0.1231 0.6650 0.247 Uiso 0.508(11) 1 calc R U P B 1
H73B H -0.1777 0.0848 0.6525 0.247 Uiso 0.508(11) 1 calc R U P B 1
H73C H -0.1410 0.1299 0.6474 0.247 Uiso 0.508(11) 1 calc R U P B 1
C74 C -0.1425(7) 0.0815(7) 0.6822(3) 0.164(3) Uiso 0.508(11) 1 d . . P B 1
H74D H -0.1199 0.0822 0.6887 0.247 Uiso 0.508(11) 1 calc R U P B 1
H74E H -0.1648 0.0527 0.6809 0.247 Uiso 0.508(11) 1 calc R U P B 1
H74F H -0.1532 0.0974 0.6880 0.247 Uiso 0.508(11) 1 calc R U P B 1
C72' C -0.1133(7) 0.0678(7) 0.6640(3) 0.164(3) Uiso 0.492(11) 1 d . . P B 2
H72D H -0.0855 0.0788 0.6593 0.247 Uiso 0.492(11) 1 calc R U P B 2
H72E H -0.1333 0.0442 0.6573 0.247 Uiso 0.492(11) 1 calc R U P B 2
H72F H -0.1136 0.0586 0.6755 0.247 Uiso 0.492(11) 1 calc R U P B 2
C73' C -0.1352(8) 0.1154(7) 0.6464(2) 0.164(3) Uiso 0.492(11) 1 d D . P B 2
H73D H -0.1138 0.1194 0.6383 0.247 Uiso 0.492(11) 1 calc R U P B 2
H73E H -0.1354 0.1415 0.6478 0.247 Uiso 0.492(11) 1 calc R U P B 2
H73F H -0.1624 0.0938 0.6424 0.247 Uiso 0.492(11) 1 calc R U P B 2
C74' C -0.1581(7) 0.0906(7) 0.6724(3) 0.164(3) Uiso 0.492(11) 1 d . . P B 2
H74A H -0.1659 0.1120 0.6716 0.247 Uiso 0.492(11) 1 calc R U P B 2
H74B H -0.1532 0.0866 0.6841 0.247 Uiso 0.492(11) 1 calc R U P B 2
H74C H -0.1805 0.0645 0.6679 0.247 Uiso 0.492(11) 1 calc R U P B 2
C56 C 0.0320(4) 0.1637(4) 0.77893(14) 0.168(4) Uiso 1 1 d D . . . .
C55 C -0.1604(9) 0.1819(8) 0.7464(4) 0.189(4) Uiso 0.484(9) 1 d D . P C 1
C75 C -0.1846(8) 0.1482(7) 0.7320(3) 0.189(4) Uiso 0.484(9) 1 d D . P C 1
H75A H -0.1854 0.1624 0.7218 0.283 Uiso 0.484(9) 1 calc R U P C 1
H75B H -0.1701 0.1329 0.7297 0.283 Uiso 0.484(9) 1 calc R U P C 1
H75C H -0.2129 0.1289 0.7357 0.283 Uiso 0.484(9) 1 calc R U P C 1
C76 C -0.1695(9) 0.2197(8) 0.7482(4) 0.189(4) Uiso 0.484(9) 1 d D . P C 1
H76A H -0.1666 0.2328 0.7373 0.283 Uiso 0.484(9) 1 calc R U P C 1
H76B H -0.1977 0.2092 0.7524 0.283 Uiso 0.484(9) 1 calc R U P C 1
H76C H -0.1496 0.2403 0.7561 0.283 Uiso 0.484(9) 1 calc R U P C 1
C77 C -0.1617(8) 0.1603(9) 0.7580(3) 0.189(4) Uiso 0.484(9) 1 d . . P C 1
H77A H -0.1476 0.1779 0.7677 0.283 Uiso 0.484(9) 1 calc R U P C 1
H77B H -0.1907 0.1409 0.7608 0.283 Uiso 0.484(9) 1 calc R U P C 1
H77C H -0.1479 0.1448 0.7548 0.283 Uiso 0.484(9) 1 calc R U P C 1
C55' C -0.1516(9) 0.2011(9) 0.7516(4) 0.189(4) Uiso 0.516(9) 1 d . . P C 2
C75' C -0.1603(8) 0.1542(8) 0.7464(3) 0.189(4) Uiso 0.516(9) 1 d . . P C 2
H75D H -0.1644 0.1504 0.7343 0.283 Uiso 0.516(9) 1 calc R U P C 2
H75E H -0.1364 0.1514 0.7496 0.283 Uiso 0.516(9) 1 calc R U P C 2
H75F H -0.1852 0.1330 0.7521 0.283 Uiso 0.516(9) 1 calc R U P C 2
C76' C -0.1870(7) 0.1960(8) 0.7392(3) 0.189(4) Uiso 0.516(9) 1 d . . P C 2
H76D H -0.1785 0.1951 0.7277 0.283 Uiso 0.516(9) 1 calc R U P C 2
H76E H -0.2126 0.1701 0.7417 0.283 Uiso 0.516(9) 1 calc R U P C 2
H76F H -0.1916 0.2195 0.7405 0.283 Uiso 0.516(9) 1 calc R U P C 2
C77' C -0.1459(7) 0.2041(7) 0.7693(3) 0.189(4) Uiso 0.516(9) 1 d . . P C 2
H77D H -0.1189 0.2071 0.7720 0.283 Uiso 0.516(9) 1 calc R U P C 2
H77E H -0.1470 0.2284 0.7734 0.283 Uiso 0.516(9) 1 calc R U P C 2
H77F H -0.1680 0.1790 0.7746 0.283 Uiso 0.516(9) 1 calc R U P C 2
C57 C 0.2109(4) 0.2450(4) 0.52255(17) 0.224(6) Uiso 1 1 d . . . . .
H57A H 0.2310 0.2543 0.5317 0.337 Uiso 1 1 calc R U . . .
H57B H 0.2186 0.2680 0.5147 0.337 Uiso 1 1 calc R U . . .
H57C H 0.2106 0.2218 0.5167 0.337 Uiso 1 1 calc R U . . .
C58 C 0.1635(5) 0.2027(4) 0.54514(17) 0.251(7) Uiso 1 1 d D . . . .
H58A H 0.1449 0.2047 0.5533 0.377 Uiso 1 1 calc R U . . .
H58B H 0.1905 0.2118 0.5504 0.377 Uiso 1 1 calc R U . . .
H58C H 0.1516 0.1738 0.5414 0.377 Uiso 1 1 calc R U . . .
C59 C 0.1367(4) 0.2158(4) 0.51599(16) 0.203(5) Uiso 1 1 d . . . . .
H59A H 0.1095 0.2065 0.5211 0.304 Uiso 1 1 calc R U . . .
H59B H 0.1365 0.1925 0.5102 0.304 Uiso 1 1 calc R U . . .
H59C H 0.1429 0.2381 0.5080 0.304 Uiso 1 1 calc R U . . .
C60 C -0.0330(4) 0.1848(4) 0.52908(17) 0.212(5) Uiso 1 1 d . . . . .
H60A H -0.0122 0.1816 0.5353 0.318 Uiso 1 1 calc R U . . .
H60B H -0.0210 0.1991 0.5185 0.318 Uiso 1 1 calc R U . . .
H60C H -0.0570 0.1574 0.5268 0.318 Uiso 1 1 calc R U . . .
C61 C -0.0627(6) 0.1766(6) 0.5557(3) 0.324(10) Uiso 1 1 d . . . . .
H61A H -0.0730 0.1888 0.5639 0.486 Uiso 1 1 calc R U . . .
H61B H -0.0851 0.1490 0.5526 0.486 Uiso 1 1 calc R U . . .
H61C H -0.0397 0.1743 0.5606 0.486 Uiso 1 1 calc R U . . .
C62 C -0.0866(5) 0.2076(6) 0.5360(2) 0.303(9) Uiso 1 1 d D . . . .
H62A H -0.0883 0.2264 0.5441 0.455 Uiso 1 1 calc R U . . .
H62B H -0.0877 0.2169 0.5246 0.455 Uiso 1 1 calc R U . . .
H62C H -0.1100 0.1795 0.5376 0.455 Uiso 1 1 calc R U . . .
C63 C 0.0778(5) 0.3699(5) 0.4673(2) 0.277(8) Uiso 1 1 d . . . . .
H63A H 0.0808 0.3491 0.4737 0.415 Uiso 1 1 calc R U . . .
H63B H 0.1046 0.3957 0.4667 0.415 Uiso 1 1 calc R U . . .
H63C H 0.0684 0.3595 0.4559 0.415 Uiso 1 1 calc R U . . .
C64 C 0.0011(5) 0.3358(5) 0.4789(2) 0.262(7) Uiso 1 1 d . . . . .
H64A H 0.0061 0.3185 0.4867 0.392 Uiso 1 1 calc R U . . .
H64B H -0.0074 0.3218 0.4681 0.392 Uiso 1 1 calc R U . . .
H64C H -0.0210 0.3403 0.4833 0.392 Uiso 1 1 calc R U . . .
C65 C 0.0435(3) 0.4161(3) 0.46829(13) 0.164(4) Uiso 1 1 d . . . . .
H65A H 0.0716 0.4347 0.4641 0.246 Uiso 1 1 calc R U . . .
H65B H 0.0360 0.4310 0.4764 0.246 Uiso 1 1 calc R U . . .
H65C H 0.0239 0.4066 0.4590 0.246 Uiso 1 1 calc R U . . .
C66 C 0.2718(5) 0.4106(5) 0.4720(2) 0.263(7) Uiso 1 1 d . . . . .
H66A H 0.2929 0.4221 0.4808 0.394 Uiso 1 1 calc R U . . .
H66B H 0.2853 0.4163 0.4611 0.394 Uiso 1 1 calc R U . . .
H66C H 0.2545 0.3805 0.4736 0.394 Uiso 1 1 calc R U . . .
C67 C 0.2048(5) 0.4083(5) 0.4651(2) 0.254(7) Uiso 1 1 d . . . . .
H67A H 0.2088 0.3999 0.4540 0.381 Uiso 1 1 calc R U . . .
H67B H 0.1915 0.4253 0.4640 0.381 Uiso 1 1 calc R U . . .
H67C H 0.1870 0.3836 0.4718 0.381 Uiso 1 1 calc R U . . .
C68 C 0.2799(6) 0.4785(5) 0.4699(2) 0.317(10) Uiso 1 1 d D . . . .
H68A H 0.3028 0.4852 0.4776 0.476 Uiso 1 1 calc R U . . .
H68B H 0.2898 0.4814 0.4584 0.476 Uiso 1 1 calc R U . . .
H68C H 0.2692 0.4975 0.4718 0.476 Uiso 1 1 calc R U . . .
C78 C 0.0347(4) 0.1283(4) 0.77368(15) 0.190(4) Uiso 1 1 d . . . . .
H78A H 0.0271 0.1087 0.7830 0.285 Uiso 1 1 calc R U . . .
H78B H 0.0631 0.1372 0.7701 0.285 Uiso 1 1 calc R U . . .
H78C H 0.0156 0.1147 0.7643 0.285 Uiso 1 1 calc R U . . .
C79 C -0.0042(4) 0.1564(4) 0.78958(16) 0.210(5) Uiso 1 1 d . . . . .
H79A H -0.0267 0.1538 0.7824 0.315 Uiso 1 1 calc R U . . .
H79B H 0.0043 0.1798 0.7972 0.315 Uiso 1 1 calc R U . . .
H79C H -0.0138 0.1308 0.7960 0.315 Uiso 1 1 calc R U . . .
C80 C 0.0700(5) 0.1871(5) 0.7919(2) 0.299(9) Uiso 1 1 d D . . . .
H80A H 0.0768 0.1671 0.7967 0.449 Uiso 1 1 calc R U . . .
H80B H 0.0619 0.1997 0.8008 0.449 Uiso 1 1 calc R U . . .
H80C H 0.0942 0.2088 0.7860 0.449 Uiso 1 1 calc R U . . .
C81 C 0.2217(2) 0.3692(2) 0.60637(8) 0.0904(18) Uani 1 1 d . . . . .
C82 C 0.26085(17) 0.3727(2) 0.60697(8) 0.0867(18) Uani 1 1 d . . . . .
H82A H 0.2808 0.3871 0.5985 0.104 Uiso 1 1 calc R U . . .
C83 C 0.27003(17) 0.35454(19) 0.62039(8) 0.0780(16) Uani 1 1 d . . . . .
C84 C 0.24354(19) 0.33744(19) 0.63320(8) 0.0814(16) Uani 1 1 d . . . . .
H84A H 0.2505 0.3262 0.6425 0.098 Uiso 1 1 calc R U . . .
C85 C 0.20561(19) 0.3365(2) 0.63259(7) 0.0816(16) Uani 1 1 d . . . . .
C86 C 0.1952(2) 0.3525(2) 0.61949(8) 0.096(2) Uani 1 1 d . . . . .
H86A H 0.1694 0.3519 0.6195 0.116 Uiso 1 1 calc R U . . .
C87 C 0.2071(2) 0.3825(2) 0.59188(8) 0.094(2) Uani 1 1 d . . . . .
C88 C 0.31105(18) 0.3552(2) 0.62070(9) 0.0807(16) Uani 1 1 d . . . . .
C89 C 0.14531(18) 0.32275(19) 0.65044(7) 0.0797(16) Uani 1 1 d . . . . .
H89A H 0.1411 0.3446 0.6467 0.096 Uiso 1 1 calc R U . . .
C90 C 0.05758(18) 0.3812(2) 0.61480(7) 0.0805(16) Uani 1 1 d . . . . .
C91 C 0.05635(18) 0.35577(19) 0.62775(7) 0.0806(16) Uani 1 1 d . . . . .
H91A H 0.0657 0.3366 0.6259 0.097 Uiso 1 1 calc R U . . .
C92 C 0.04184(18) 0.35811(19) 0.64311(8) 0.0834(17) Uani 1 1 d . . . . .
C93 C 0.02765(19) 0.3858(2) 0.64571(8) 0.0900(18) Uani 1 1 d . . . . .
H93A H 0.0160 0.3865 0.6562 0.108 Uiso 1 1 calc R U . . .
C94 C 0.0306(2) 0.4124(2) 0.63295(9) 0.095(2) Uani 1 1 d . . . . .
C95 C 0.0428(2) 0.4082(2) 0.61747(8) 0.0922(19) Uani 1 1 d . . . . .
H95A H 0.0413 0.4239 0.6084 0.111 Uiso 1 1 calc R U . . .
C96 C 0.07153(19) 0.3789(2) 0.59761(8) 0.0813(16) Uani 1 1 d . . . . .
C97 C 0.0396(2) 0.3316(2) 0.65744(8) 0.0883(18) Uani 1 1 d . . . . .
C98 C 0.0007(2) 0.4552(2) 0.62408(9) 0.0927(19) Uani 1 1 d . . . . .
H98A H -0.0045 0.4476 0.6126 0.111 Uiso 1 1 calc R U . . .
C99 C 0.4308(2) 0.5057(2) 0.58595(8) 0.0879(18) Uani 1 1 d . . . . .
C100 C 0.3932(2) 0.4978(2) 0.58215(9) 0.0971(19) Uani 1 1 d . . . . .
H10B H 0.3705 0.4732 0.5866 0.117 Uiso 1 1 calc R U . . .
C101 C 0.3846(2) 0.5224(2) 0.57232(9) 0.0947(19) Uani 1 1 d . . . . .
C102 C 0.4191(2) 0.5608(2) 0.56678(8) 0.0904(18) Uani 1 1 d . . . . .
H10C H 0.4147 0.5798 0.5604 0.109 Uiso 1 1 calc R U . . .
C103 C 0.45848(19) 0.56960(19) 0.57084(8) 0.0843(17) Uani 1 1 d . . . . .
C104 C 0.46388(19) 0.54252(19) 0.58034(8) 0.0839(17) Uani 1 1 d . . . . .
H10D H 0.4913 0.5491 0.5832 0.101 Uiso 1 1 calc R U . . .
C105 C 0.4355(2) 0.4739(2) 0.59594(9) 0.0911(18) Uani 1 1 d . . . . .
C106 C 0.4934(2) 0.6098(2) 0.56403(8) 0.0871(17) Uani 1 1 d . . . . .
C107 C 0.3099(2) 0.4753(3) 0.56819(9) 0.103(2) Uani 1 1 d . . . . .
H10A H 0.3085 0.4502 0.5717 0.123 Uiso 1 1 calc R U . . .
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'
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'
S S 0.1246 0.1234 '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'
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
O1 Co1 O4 92.85(17) . .
O1 Co1 O9 88.46(18) . .
O4 Co1 O9 176.54(19) . .
O1 Co1 N12 169.7(2) . .
O4 Co1 N12 95.5(2) . .
O9 Co1 N12 83.6(2) . .
O1 Co1 S1 81.64(13) . .
O4 Co1 S1 83.73(13) . .
O9 Co1 S1 99.64(14) . .
N12 Co1 S1 93.18(18) . .
O1 Co1 Cl2 82.42(13) . .
O4 Co1 Cl2 80.79(13) . .
O9 Co1 Cl2 96.21(13) . .
N12 Co1 Cl2 104.93(19) . .
S1 Co1 Cl2 157.13(8) . .
O10 Co2 O2 176.5(2) . .
O10 Co2 O1 89.11(18) . .
O2 Co2 O1 91.24(17) . .
O10 Co2 O13 87.63(17) . .
O2 Co2 O13 91.82(17) . .
O1 Co2 O13 175.48(19) . .
O10 Co2 S2 100.02(19) . .
O2 Co2 S2 83.46(14) . .
O1 Co2 S2 83.39(13) . .
O13 Co2 S2 100.26(13) . .
O10 Co2 Cl2 88.21(19) . .
O2 Co2 Cl2 88.40(13) . .
O1 Co2 Cl2 82.23(14) . .
O13 Co2 Cl2 94.53(13) . .
S2 Co2 Cl2 163.30(7) . .
O3 Co3 O2 90.06(16) . .
O3 Co3 O14 171.26(17) . .
O2 Co3 O14 88.20(17) . .
O3 Co3 O20 91.68(16) . 3_565
O2 Co3 O20 174.81(17) . 3_565
O14 Co3 O20 89.35(18) . 3_565
O3 Co3 S3 82.40(12) . .
O2 Co3 S3 79.05(13) . .
O14 Co3 S3 105.64(14) . .
O20 Co3 S3 106.03(13) 3_565 .
O3 Co4 O4 99.91(17) . .
O3 Co4 O19 85.44(17) . 3_565
O4 Co4 O19 169.85(18) . 3_565
O3 Co4 O21 168.10(19) . .
O4 Co4 O21 91.4(2) . .
O19 Co4 O21 83.9(2) 3_565 .
O3 Co4 S4 81.01(12) . .
O4 Co4 S4 81.28(13) . .
O19 Co4 S4 108.22(14) 3_565 .
O21 Co4 S4 97.2(2) . .
O3 Co4 Cl2 85.86(12) . .
O4 Co4 Cl2 82.16(13) . .
O19 Co4 Cl2 89.67(14) 3_565 .
O21 Co4 Cl2 99.4(2) . .
S4 Co4 Cl2 156.73(8) . .
O8 Co5 O5 94.92(15) . .
O8 Co5 O18 88.30(16) . 14_456
O5 Co5 O18 174.68(16) . 14_456
O8 Co5 N8 169.2(2) . 15_556
O5 Co5 N8 94.97(18) . 15_556
O18 Co5 N8 82.18(19) 14_456 15_556
O8 Co5 S5 81.13(11) . .
O5 Co5 S5 83.53(11) . .
O18 Co5 S5 101.17(13) 14_456 .
N8 Co5 S5 95.65(19) 15_556 .
O8 Co5 Cl1 85.23(11) . .
O5 Co5 Cl1 81.39(11) . .
O18 Co5 Cl1 94.69(13) 14_456 .
N8 Co5 Cl1 100.6(2) 15_556 .
S5 Co5 Cl1 158.68(7) . .
O6 Co6 O5 95.63(15) . .
O6 Co6 N4 166.22(19) . .
O5 Co6 N4 93.65(18) . .
O6 Co6 O15 89.68(16) . .
O5 Co6 O15 166.51(17) . .
N4 Co6 O15 83.54(18) . .
O6 Co6 S6 81.12(12) . .
O5 Co6 S6 83.75(11) . .
N4 Co6 S6 89.80(16) . .
O15 Co6 S6 109.38(14) . .
O6 Co6 Cl1 84.10(12) . .
O5 Co6 Cl1 78.56(11) . .
N4 Co6 Cl1 107.77(16) . .
O15 Co6 Cl1 89.70(14) . .
S6 Co6 Cl1 155.66(7) . .
O7 Co7 O6 91.19(15) . .
O7 Co7 O16 176.95(17) . .
O6 Co7 O16 90.84(16) . .
O7 Co7 O12 90.09(16) . 14_456
O6 Co7 O12 174.35(17) . 14_456
O16 Co7 O12 87.67(17) . 14_456
O7 Co7 S7 80.65(11) . .
O6 Co7 S7 82.54(12) . .
O16 Co7 S7 101.87(13) . .
O12 Co7 S7 103.10(13) 14_456 .
O7 Co7 Cl1 86.80(11) . .
O6 Co7 Cl1 83.41(12) . .
O16 Co7 Cl1 91.17(13) . .
O12 Co7 Cl1 91.17(13) 14_456 .
S7 Co7 Cl1 160.91(6) . .
O8 Co8 O7 90.31(15) . .
O8 Co8 O17 89.94(16) . 14_456
O7 Co8 O17 176.82(18) . 14_456
O8 Co8 O11 174.07(17) . 14_456
O7 Co8 O11 92.19(16) . 14_456
O17 Co8 O11 87.27(17) 14_456 14_456
O8 Co8 S8 81.65(12) . .
O7 Co8 S8 80.35(11) . .
O17 Co8 S8 102.82(15) 14_456 .
O11 Co8 S8 104.06(13) 14_456 .
O8 Co8 Cl1 82.03(12) . .
O7 Co8 Cl1 86.48(11) . .
O17 Co8 Cl1 90.42(15) 14_456 .
O11 Co8 Cl1 92.76(13) 14_456 .
S8 Co8 Cl1 158.92(7) . .
C24 S1 C2 105.7(4) . .
C24 S1 Co1 93.3(3) . .
C2 S1 Co1 93.9(2) . .
C6 S2 C8 105.6(3) . .
C6 S2 Co2 93.3(3) . .
C8 S2 Co2 92.6(3) . .
C12 S3 C14 100.7(4) . .
C12 S3 Co3 95.0(3) . .
C14 S3 Co3 93.5(3) . .
C20 S4 C18 98.5(4) . .
C20 S4 Co4 94.3(2) . .
C18 S4 Co4 94.8(3) . .
C48 S5 C26 102.8(3) . .
C48 S5 Co5 94.7(2) . .
C26 S5 Co5 93.5(2) . .
C32 S6 C30 103.5(3) . .
C32 S6 Co6 94.3(2) . .
C30 S6 Co6 93.4(2) . .
C38 S7 C36 105.2(3) . .
C38 S7 Co7 93.1(2) . .
C36 S7 Co7 94.4(2) . .
C42 S8 C44 104.4(3) . .
C42 S8 Co8 94.6(2) . .
C44 S8 Co8 92.0(2) . .
Co5 Cl1 Co6 80.41(6) . .
Co5 Cl1 Co8 74.96(6) . .
Co6 Cl1 Co8 118.96(7) . .
Co5 Cl1 Co7 119.18(7) . .
Co6 Cl1 Co7 73.75(5) . .
Co8 Cl1 Co7 71.64(5) . .
Co4 Cl2 Co2 117.39(8) . .
Co4 Cl2 Co1 80.09(7) . .
Co2 Cl2 Co1 75.32(6) . .
C1 O1 Co1 123.1(4) . .
C1 O1 Co2 119.1(4) . .
Co1 O1 Co2 110.1(2) . .
C7 O2 Co2 121.3(4) . .
C7 O2 Co3 126.0(4) . .
Co2 O2 Co3 108.0(2) . .
C13 O3 Co3 124.0(4) . .
C13 O3 Co4 124.1(4) . .
Co3 O3 Co4 111.37(18) . .
C19 O4 Co1 121.7(4) . .
C19 O4 Co4 122.4(4) . .
Co1 O4 Co4 115.5(2) . .
C25 O5 Co5 122.1(4) . .
C25 O5 Co6 120.3(4) . .
Co5 O5 Co6 117.48(17) . .
C31 O6 Co6 122.8(4) . .
C31 O6 Co7 123.8(4) . .
Co6 O6 Co7 110.27(18) . .
C37 O7 Co7 126.8(4) . .
C37 O7 Co8 122.0(4) . .
Co7 O7 Co8 106.20(16) . .
C43 O8 Co5 124.2(4) . .
C43 O8 Co8 122.9(4) . .
Co5 O8 Co8 109.10(17) . .
C87 O9 Co1 125.3(4) . .
C87 O10 Co2 138.0(4) . .
C88 O11 Co8 126.2(4) . 15_556
C88 O12 Co7 130.8(4) . 15_556
C96 O13 Co2 126.2(4) . .
C96 O14 Co3 133.9(4) . .
C97 O15 Co6 129.6(4) . .
C97 O16 Co7 131.3(4) . .
C105 O17 Co8 132.2(4) . 15_556
C105 O18 Co5 127.5(4) . 15_556
C106 O19 Co4 136.2(5) . 2_665
C106 O20 Co3 127.0(4) . 2_665
C89 N1 N2 109.3(5) . .
C89 N1 C85 129.6(6) . .
N2 N1 C85 120.6(5) . .
N3 N2 N1 106.9(6) . .
N2 N3 N4 108.8(6) . .
C89 N4 N3 106.0(5) . .
C89 N4 Co6 136.8(5) . .
N3 N4 Co6 117.2(4) . .
N6 N5 C98 108.4(6) . .
N6 N5 C94 121.9(6) . .
C98 N5 C94 129.6(6) . .
N7 N6 N5 108.3(7) . .
N6 N7 N8 107.8(7) . .
C98 N8 N7 106.9(6) . .
C98 N8 Co5 125.4(5) . 14_456
N7 N8 Co5 127.6(5) . 14_456
C107 N9 N10 107.7(6) . .
C107 N9 C101 129.8(6) . .
N10 N9 C101 122.5(7) . .
N11 N10 N9 106.5(7) . .
C107 N12 N11 106.0(7) . .
C107 N12 Co1 123.7(6) . .
N11 N12 Co1 130.2(5) . .
N10 N11 N12 109.4(7) . .
O1 C1 C6 123.3(6) . .
O1 C1 C2 119.3(7) . .
C6 C1 C2 117.2(7) . .
C3 C2 C1 121.4(8) . .
C3 C2 S1 119.9(6) . .
C1 C2 S1 118.3(6) . .
C2 C3 C4 122.0(8) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
C3 C4 C5 117.6(7) . .
C3 C4 C49 124.1(9) . .
C5 C4 C49 118.1(9) . .
C6 C5 C4 119.1(8) . .
C6 C5 H5A 120.4 . .
C4 C5 H5A 120.4 . .
C1 C6 C5 122.5(7) . .
C1 C6 S2 119.8(6) . .
C5 C6 S2 117.7(7) . .
O2 C7 C8 122.9(6) . .
O2 C7 C12 121.2(7) . .
C8 C7 C12 115.8(7) . .
C7 C8 C9 121.6(9) . .
C7 C8 S2 118.6(6) . .
C9 C8 S2 119.7(8) . .
C10 C9 C8 123.5(11) . .
C10 C9 H9A 118.2 . .
C8 C9 H9A 118.2 . .
C9 C10 C11 114.1(10) . .
C9 C10 C50 113.1(12) . .
C11 C10 C50 132.6(13) . .
C12 C11 C10 124.6(10) . .
C12 C11 H11A 117.7 . .
C10 C11 H11A 117.7 . .
C11 C12 C7 120.3(8) . .
C11 C12 S3 123.3(8) . .
C7 C12 S3 116.3(6) . .
O3 C13 C18 121.0(7) . .
O3 C13 C14 121.3(7) . .
C18 C13 C14 117.7(7) . .
C13 C14 C15 123.5(8) . .
C13 C14 S3 118.6(6) . .
C15 C14 S3 117.8(8) . .
C14 C15 C16 115.3(10) . .
C14 C15 H15A 122.4 . .
C16 C15 H15A 122.4 . .
C17 C16 C15 122.9(9) . .
C17 C16 C51 117.9(11) . .
C15 C16 C51 118.9(12) . .
C16 C17 C18 118.5(10) . .
C16 C17 H17A 120.7 . .
C18 C17 H17A 120.7 . .
C13 C18 C17 121.2(9) . .
C13 C18 S4 118.8(6) . .
C17 C18 S4 119.8(8) . .
O4 C19 C20 121.3(7) . .
O4 C19 C24 120.5(6) . .
C20 C19 C24 118.2(7) . .
C21 C20 C19 120.4(8) . .
C21 C20 S4 118.8(7) . .
C19 C20 S4 120.7(6) . .
C20 C21 C22 121.6(8) . .
C20 C21 H21A 119.2 . .
C22 C21 H21A 119.2 . .
C23 C22 C21 116.9(8) . .
C23 C22 C52 122.9(13) . .
C21 C22 C52 119.3(11) . .
C22 C23 C24 121.8(9) . .
C22 C23 H23A 119.1 . .
C24 C23 H23A 119.1 . .
C23 C24 C19 120.6(7) . .
C23 C24 S1 118.5(6) . .
C19 C24 S1 120.8(5) . .
O5 C25 C26 122.0(6) . .
O5 C25 C30 123.1(6) . .
C26 C25 C30 115.0(6) . .
C27 C26 C25 121.2(7) . .
C27 C26 S5 119.9(6) . .
C25 C26 S5 118.8(5) . .
C28 C27 C26 122.7(7) . .
C28 C27 H27 118.7 . .
C26 C27 H27 118.7 . .
C27 C28 C29 117.5(6) . .
C27 C28 C53 119.1(8) . .
C29 C28 C53 123.0(8) . .
C28 C29 C30 121.9(7) . .
C28 C29 H29A 119.1 . .
C30 C29 H29A 119.1 . .
C29 C30 C25 121.5(6) . .
C29 C30 S6 118.9(6) . .
C25 C30 S6 119.4(5) . .
O6 C31 C32 120.7(6) . .
O6 C31 C36 120.5(5) . .
C32 C31 C36 118.7(6) . .
C31 C32 C33 119.4(7) . .
C31 C32 S6 119.4(5) . .
C33 C32 S6 120.4(6) . .
C34 C33 C32 121.4(8) . .
C34 C33 H33A 119.3 . .
C32 C33 H33A 119.3 . .
C35 C34 C33 117.7(7) . .
C35 C34 C54 119.6(8) . .
C33 C34 C54 122.4(9) . .
C36 C35 C34 122.7(7) . .
C36 C35 H35A 118.7 . .
C34 C35 H35A 118.7 . .
C35 C36 C31 119.5(6) . .
C35 C36 S7 122.0(5) . .
C31 C36 S7 118.3(4) . .
O7 C37 C42 125.4(6) . .
O7 C37 C38 117.7(6) . .
C42 C37 C38 116.8(6) . .
C39 C38 C37 121.6(7) . .
C39 C38 S7 118.3(6) . .
C37 C38 S7 120.0(5) . .
C38 C39 C40 117.3(8) . .
C38 C39 H39A 121.4 . .
C40 C39 H39A 121.4 . .
C41 C40 C39 119.9(8) . .
C41 C40 C55 125.4(12) . .
C39 C40 C55 114.5(12) . .
C41 C40 C55' 107.3(14) . .
C39 C40 C55' 127.4(12) . .
C42 C41 C40 122.6(8) . .
C42 C41 H41A 118.7 . .
C40 C41 H41A 118.7 . .
C41 C42 C37 121.5(7) . .
C41 C42 S8 122.0(6) . .
C37 C42 S8 115.6(5) . .
O8 C43 C44 121.9(5) . .
O8 C43 C48 121.0(6) . .
C44 C43 C48 117.0(5) . .
C45 C44 C43 121.7(6) . .
C45 C44 S8 117.5(5) . .
C43 C44 S8 120.7(4) . .
C44 C45 C46 121.8(8) . .
C44 C45 H45A 119.1 . .
C46 C45 H45A 119.1 . .
C47 C46 C45 116.9(7) . .
C47 C46 C56 117.2(8) . .
C45 C46 C56 125.8(8) . .
C46 C47 C48 121.5(7) . .
C46 C47 H47A 119.2 . .
C48 C47 H47A 119.2 . .
C47 C48 C43 121.0(6) . .
C47 C48 S5 121.4(5) . .
C43 C48 S5 117.6(5) . .
C57 C49 C59 112.1(11) . .
C57 C49 C58 106.6(11) . .
C59 C49 C58 119.2(11) . .
C57 C49 C4 108.5(10) . .
C59 C49 C4 102.2(9) . .
C58 C49 C4 107.8(10) . .
C60 C50 C62 125.1(15) . .
C60 C50 C10 116.2(13) . .
C62 C50 C10 107.6(13) . .
C60 C50 C61 98.7(13) . .
C62 C50 C61 93.7(12) . .
C10 C50 C61 112.3(12) . .
C65 C51 C64 123.3(12) . .
C65 C51 C16 101.5(10) . .
C64 C51 C16 108.8(12) . .
C65 C51 C63 108.1(11) . .
C64 C51 C63 107.3(12) . .
C16 C51 C63 106.6(11) . .
C67 C52 C66 113.7(15) . .
C67 C52 C22 97.4(14) . .
C66 C52 C22 111.9(14) . .
C67 C52 C68 130.2(16) . .
C66 C52 C68 96.6(13) . .
C22 C52 C68 106.9(13) . .
C71 C53 C70 112.7(10) . .
C69' C53 C28 116.0(17) . .
C71 C53 C28 109.2(9) . .
C70 C53 C28 110.9(9) . .
C69' C53 C70' 109(2) . .
C28 C53 C70' 102.3(14) . .
C71 C53 C69 111.1(10) . .
C70 C53 C69 106.6(9) . .
C28 C53 C69 106.1(9) . .
C69' C53 C71' 115(2) . .
C28 C53 C71' 115.6(13) . .
C70' C53 C71' 96.5(17) . .
C53 C69 H69A 109.5 . .
C53 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C53 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C53 C70 H70A 109.5 . .
C53 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C53 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C53 C71 H71A 109.5 . .
C53 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C53 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C53 C69' H69D 109.5 . .
C53 C69' H69E 109.5 . .
H69D C69' H69E 109.5 . .
C53 C69' H69F 109.5 . .
H69D C69' H69F 109.5 . .
H69E C69' H69F 109.5 . .
C53 C70' H70D 109.5 . .
C53 C70' H70E 109.5 . .
H70D C70' H70E 109.5 . .
C53 C70' H70F 109.5 . .
H70D C70' H70F 109.5 . .
H70E C70' H70F 109.5 . .
C53 C71' H71D 109.5 . .
C53 C71' H71E 109.5 . .
H71D C71' H71E 109.5 . .
C53 C71' H71F 109.5 . .
H71D C71' H71F 109.5 . .
H71E C71' H71F 109.5 . .
C73 C54 C72 118.0(16) . .
C74' C54 C72' 110.8(17) . .
C74' C54 C73' 103.3(16) . .
C72' C54 C73' 118.4(15) . .
C74' C54 C34 114.8(15) . .
C73 C54 C34 108.0(13) . .
C72 C54 C34 109.9(13) . .
C72' C54 C34 109.2(12) . .
C73' C54 C34 100.2(12) . .
C73 C54 C74 108.1(15) . .
C72 C54 C74 112.2(14) . .
C34 C54 C74 98.9(11) . .
C54 C72 H72A 109.5 . .
C54 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C54 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C54 C73 H73A 109.5 . .
C54 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C54 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C54 C74 H74D 109.5 . .
C54 C74 H74E 109.5 . .
H74D C74 H74E 109.5 . .
C54 C74 H74F 109.5 . .
H74D C74 H74F 109.5 . .
H74E C74 H74F 109.5 . .
C54 C72' H72D 109.5 . .
C54 C72' H72E 109.5 . .
H72D C72' H72E 109.5 . .
C54 C72' H72F 109.5 . .
H72D C72' H72F 109.5 . .
H72E C72' H72F 109.5 . .
C54 C73' H73D 109.5 . .
C54 C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
C54 C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
C54 C74' H74A 109.5 . .
C54 C74' H74B 109.5 . .
H74A C74' H74B 109.5 . .
C54 C74' H74C 109.5 . .
H74A C74' H74C 109.5 . .
H74B C74' H74C 109.5 . .
C78 C56 C79 118.0(11) . .
C78 C56 C46 115.0(10) . .
C79 C56 C46 111.4(10) . .
C78 C56 C80 104.0(11) . .
C79 C56 C80 101.3(11) . .
C46 C56 C80 104.9(10) . .
C77 C55 C75 102(2) . .
C77 C55 C76 124(3) . .
C75 C55 C76 118(2) . .
C77 C55 C40 113(2) . .
C75 C55 C40 102.4(19) . .
C76 C55 C40 96.3(18) . .
C55 C75 H75A 109.5 . .
C55 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C55 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C55 C76 H76A 109.5 . .
C55 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C55 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C55 C77 H77A 109.5 . .
C55 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C55 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C77' C55' C76' 135(3) . .
C77' C55' C75' 106(2) . .
C76' C55' C75' 90(2) . .
C77' C55' C40 122(2) . .
C76' C55' C40 102(2) . .
C75' C55' C40 76.0(16) . .
C55' C75' H75D 109.5 . .
C55' C75' H75E 109.5 . .
H75D C75' H75E 109.5 . .
C55' C75' H75F 109.5 . .
H75D C75' H75F 109.5 . .
H75E C75' H75F 109.5 . .
C55' C76' H76D 109.5 . .
C55' C76' H76E 109.5 . .
H76D C76' H76E 109.5 . .
C55' C76' H76F 109.5 . .
H76D C76' H76F 109.5 . .
H76E C76' H76F 109.5 . .
C55' C77' H77D 109.5 . .
C55' C77' H77E 109.5 . .
H77D C77' H77E 109.5 . .
C55' C77' H77F 109.5 . .
H77D C77' H77F 109.5 . .
H77E C77' H77F 109.5 . .
C49 C57 H57A 109.5 . .
C49 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C49 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C49 C58 H58A 109.5 . .
C49 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C49 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C49 C59 H59A 109.5 . .
C49 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C49 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C50 C60 H60A 109.5 . .
C50 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C50 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C50 C61 H61A 109.5 . .
C50 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C50 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C50 C62 H62A 109.5 . .
C50 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C50 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C51 C63 H63A 109.5 . .
C51 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C51 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C51 C64 H64A 109.5 . .
C51 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C51 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C51 C65 H65A 109.5 . .
C51 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C51 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C52 C66 H66A 109.5 . .
C52 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C52 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C52 C67 H67A 109.5 . .
C52 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C52 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C52 C68 H68A 109.5 . .
C52 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C52 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C56 C78 H78A 109.5 . .
C56 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C56 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C56 C79 H79A 109.5 . .
C56 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
C56 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
C56 C80 H80A 109.5 . .
C56 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C56 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C86 C81 C82 119.9(6) . .
C86 C81 C87 117.4(6) . .
C82 C81 C87 122.7(6) . .
C81 C82 C83 118.5(6) . .
C81 C82 H82A 120.8 . .
C83 C82 H82A 120.8 . .
C84 C83 C82 121.1(5) . .
C84 C83 C88 119.3(6) . .
C82 C83 C88 119.5(6) . .
C83 C84 C85 118.6(6) . .
C83 C84 H84A 120.7 . .
C85 C84 H84A 120.7 . .
C86 C85 C84 121.5(6) . .
C86 C85 N1 117.6(6) . .
C84 C85 N1 120.7(5) . .
C85 C86 C81 120.0(6) . .
C85 C86 H86A 120.0 . .
C81 C86 H86A 120.0 . .
O10 C87 O9 125.8(6) . .
O10 C87 C81 114.4(6) . .
O9 C87 C81 119.6(6) . .
O12 C88 O11 128.3(5) . .
O12 C88 C83 115.2(6) . .
O11 C88 C83 116.5(6) . .
N4 C89 N1 109.0(6) . .
N4 C89 H89A 125.5 . .
N1 C89 H89A 125.5 . .
C95 C90 C91 119.4(5) . .
C95 C90 C96 117.4(6) . .
C91 C90 C96 123.1(6) . .
C92 C91 C90 120.6(6) . .
C92 C91 H91A 119.7 . .
C90 C91 H91A 119.7 . .
C91 C92 C93 119.5(6) . .
C91 C92 C97 123.1(6) . .
C93 C92 C97 117.4(6) . .
C92 C93 C94 119.7(6) . .
C92 C93 H93A 120.1 . .
C94 C93 H93A 120.1 . .
C95 C94 N5 118.5(6) . .
C95 C94 C93 120.0(6) . .
N5 C94 C93 121.1(6) . .
C94 C95 C90 120.2(6) . .
C94 C95 H95A 119.9 . .
C90 C95 H95A 119.9 . .
O14 C96 O13 126.1(6) . .
O14 C96 C90 116.7(6) . .
O13 C96 C90 117.1(6) . .
O15 C97 O16 126.2(6) . .
O15 C97 C92 118.8(6) . .
O16 C97 C92 114.9(6) . .
N8 C98 N5 108.3(6) . .
N8 C98 H98A 125.8 . .
N5 C98 H98A 125.8 . .
C100 C99 C104 117.8(6) . .
C100 C99 C105 118.4(6) . .
C104 C99 C105 123.8(6) . .
C99 C100 C101 124.5(7) . .
C99 C100 H10B 117.8 . .
C101 C100 H10B 117.8 . .
C100 C101 N9 122.1(6) . .
C100 C101 C102 117.0(6) . .
N9 C101 C102 120.8(6) . .
C103 C102 C101 118.9(6) . .
C103 C102 H10C 120.5 . .
C101 C102 H10C 120.5 . .
C104 C103 C102 119.5(6) . .
C104 C103 C106 124.4(6) . .
C102 C103 C106 116.1(6) . .
C103 C104 C99 122.1(6) . .
C103 C104 H10D 119.0 . .
C99 C104 H10D 119.0 . .
O17 C105 O18 127.4(6) . .
O17 C105 C99 114.9(6) . .
O18 C105 C99 117.6(6) . .
O19 C106 O20 126.2(6) . .
O19 C106 C103 119.3(6) . .
O20 C106 C103 114.4(6) . .
N9 C107 N12 110.3(7) . .
N9 C107 H10A 124.9 . .
N12 C107 H10A 124.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.980(4) .
Co1 O4 2.000(4) .
Co1 O9 2.085(4) .
Co1 N12 2.112(7) .
Co1 S1 2.483(2) .
Co1 Cl2 2.684(2) .
Co2 O10 1.946(5) .
Co2 O2 1.954(4) .
Co2 O1 2.011(4) .
Co2 O13 2.028(4) .
Co2 S2 2.474(2) .
Co2 Cl2 2.670(3) .
Co3 O3 1.965(4) .
Co3 O2 1.980(4) .
Co3 O14 1.998(4) .
Co3 O20 2.014(4) 3_565
Co3 S3 2.541(2) .
Co4 O3 1.991(4) .
Co4 O4 2.028(4) .
Co4 O19 2.044(4) 3_565
Co4 O21 2.084(6) .
Co4 S4 2.523(2) .
Co4 Cl2 2.610(2) .
Co5 O8 1.982(4) .
Co5 O5 1.984(4) .
Co5 O18 2.074(4) 14_456
Co5 N8 2.103(5) 15_556
Co5 S5 2.4830(18) .
Co5 Cl1 2.607(2) .
Co6 O6 1.978(4) .
Co6 O5 2.020(3) .
Co6 N4 2.066(5) .
Co6 O15 2.094(4) .
Co6 S6 2.4964(19) .
Co6 Cl1 2.695(2) .
Co7 O7 1.980(4) .
Co7 O6 1.981(4) .
Co7 O16 1.988(4) .
Co7 O12 2.015(4) 14_456
Co7 S7 2.5096(18) .
Co7 Cl1 2.719(2) .
Co8 O8 1.996(4) .
Co8 O7 1.998(4) .
Co8 O17 2.010(4) 14_456
Co8 O11 2.017(4) 14_456
Co8 S8 2.5320(19) .
Co8 Cl1 2.718(2) .
S1 C24 1.755(7) .
S1 C2 1.793(8) .
S2 C6 1.769(8) .
S2 C8 1.776(8) .
S3 C12 1.779(8) .
S3 C14 1.793(9) .
S4 C20 1.734(8) .
S4 C18 1.773(9) .
S5 C48 1.774(7) .
S5 C26 1.783(7) .
S6 C32 1.758(7) .
S6 C30 1.772(7) .
S7 C38 1.776(7) .
S7 C36 1.790(6) .
S8 C42 1.781(8) .
S8 C44 1.782(6) .
O1 C1 1.320(8) .
O2 C7 1.289(7) .
O3 C13 1.338(7) .
O4 C19 1.311(8) .
O5 C25 1.302(7) .
O6 C31 1.331(7) .
O7 C37 1.273(6) .
O8 C43 1.286(6) .
O9 C87 1.268(7) .
O10 C87 1.240(7) .
O11 C88 1.270(7) .
O11 Co8 2.016(4) 15_556
O12 C88 1.236(7) .
O12 Co7 2.015(4) 15_556
O13 C96 1.257(7) .
O14 C96 1.252(7) .
O15 C97 1.248(7) .
O16 C97 1.283(7) .
O17 C105 1.245(7) .
O17 Co8 2.010(4) 15_556
O18 C105 1.272(8) .
O18 Co5 2.074(4) 15_556
O19 C106 1.234(8) .
O19 Co4 2.044(4) 2_665
O20 C106 1.270(7) .
O20 Co3 2.014(4) 2_665
N1 C89 1.313(7) .
N1 N2 1.367(7) .
N1 C85 1.438(8) .
N2 N3 1.276(7) .
N3 N4 1.416(7) .
N4 C89 1.301(7) .
N5 N6 1.310(8) .
N5 C98 1.333(8) .
N5 C94 1.387(8) .
N6 N7 1.306(9) .
N7 N8 1.363(9) .
N8 C98 1.303(8) .
N8 Co5 2.104(5) 14_456
N9 C107 1.295(8) .
N9 N10 1.335(8) .
N9 C101 1.420(8) .
N10 N11 1.320(8) .
N12 C107 1.312(8) .
N12 N11 1.324(8) .
C1 C6 1.367(10) .
C1 C2 1.412(9) .
C2 C3 1.350(10) .
C3 C4 1.390(11) .
C3 H3A 0.9500 .
C4 C5 1.419(11) .
C4 C49 1.620(14) .
C5 C6 1.398(10) .
C5 H5A 0.9500 .
C7 C8 1.384(10) .
C7 C12 1.411(9) .
C8 C9 1.398(11) .
C9 C10 1.357(15) .
C9 H9A 0.9500 .
C10 C11 1.399(14) .
C10 C50 1.569(17) .
C11 C12 1.366(11) .
C11 H11A 0.9500 .
C13 C18 1.385(10) .
C13 C14 1.413(10) .
C14 C15 1.418(12) .
C15 C16 1.432(15) .
C15 H15A 0.9500 .
C16 C17 1.384(15) .
C16 C51 1.660(16) .
C17 C18 1.430(12) .
C17 H17A 0.9500 .
C19 C20 1.398(9) .
C19 C24 1.426(10) .
C20 C21 1.360(11) .
C21 C22 1.459(15) .
C21 H21A 0.9500 .
C22 C23 1.373(14) .
C22 C52 1.600(18) .
C23 C24 1.381(10) .
C23 H23A 0.9500 .
C25 C26 1.413(9) .
C25 C30 1.421(9) .
C26 C27 1.391(9) .
C27 C28 1.365(10) .
C27 H27 0.9500 .
C28 C29 1.370(10) .
C28 C53 1.544(11) .
C29 C30 1.393(9) .
C29 H29A 0.9500 .
C31 C32 1.364(8) .
C31 C36 1.433(8) .
C32 C33 1.404(9) .
C33 C34 1.382(11) .
C33 H33A 0.9500 .
C34 C35 1.369(11) .
C34 C54 1.611(14) .
C35 C36 1.347(9) .
C35 H35A 0.9500 .
C37 C42 1.385(9) .
C37 C38 1.423(9) .
C38 C39 1.405(10) .
C39 C40 1.407(13) .
C39 H39A 0.9500 .
C40 C41 1.361(13) .
C40 C55 1.73(3) .
C40 C55' 1.74(3) .
C41 C42 1.336(9) .
C41 H41A 0.9500 .
C43 C44 1.364(8) .
C43 C48 1.403(8) .
C44 C45 1.352(9) .
C45 C46 1.425(10) .
C45 H45A 0.9500 .
C46 C47 1.339(10) .
C46 C56 1.568(13) .
C47 C48 1.396(9) .
C47 H47A 0.9500 .
C49 C57 1.472(15) .
C49 C59 1.499(14) .
C49 C58 1.605(9) .
C50 C60 1.373(16) .
C50 C62 1.543(9) .
C50 C61 1.71(2) .
C51 C65 1.512(14) .
C51 C64 1.586(17) .
C51 C63 1.704(18) .
C52 C67 1.401(18) .
C52 C66 1.599(19) .
C52 C68 1.613(9) .
C53 C69' 1.25(3) .
C53 C71 1.403(14) .
C53 C70 1.454(15) .
C53 C70' 1.59(3) .
C53 C69 1.602(16) .
C53 C71' 1.62(3) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C69' H69D 0.9800 .
C69' H69E 0.9800 .
C69' H69F 0.9800 .
C70' H70D 0.9800 .
C70' H70E 0.9800 .
C70' H70F 0.9800 .
C71' H71D 0.9800 .
C71' H71E 0.9800 .
C71' H71F 0.9800 .
C54 C74' 1.27(2) .
C54 C73 1.40(2) .
C54 C72 1.50(2) .
C54 C72' 1.53(2) .
C54 C73' 1.599(9) .
C54 C74 1.62(2) .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74D 0.9800 .
C74 H74E 0.9800 .
C74 H74F 0.9800 .
C72' H72D 0.9800 .
C72' H72E 0.9800 .
C72' H72F 0.9800 .
C73' H73D 0.9800 .
C73' H73E 0.9800 .
C73' H73F 0.9800 .
C74' H74A 0.9800 .
C74' H74B 0.9800 .
C74' H74C 0.9800 .
C56 C78 1.432(13) .
C56 C79 1.500(14) .
C56 C80 1.614(9) .
C55 C77 1.21(3) .
C55 C75 1.610(10) .
C55 C76 1.611(10) .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C55' C77' 1.43(3) .
C55' C76' 1.58(3) .
C55' C75' 1.66(4) .
C75' H75D 0.9800 .
C75' H75E 0.9800 .
C75' H75F 0.9800 .
C76' H76D 0.9800 .
C76' H76E 0.9800 .
C76' H76F 0.9800 .
C77' H77D 0.9800 .
C77' H77E 0.9800 .
C77' H77F 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
C79 H79A 0.9800 .
C79 H79B 0.9800 .
C79 H79C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 C86 1.360(8) .
C81 C82 1.398(8) .
C81 C87 1.469(9) .
C82 C83 1.401(8) .
C82 H82A 0.9500 .
C83 C84 1.343(8) .
C83 C88 1.516(8) .
C84 C85 1.396(8) .
C84 H84A 0.9500 .
C85 C86 1.354(8) .
C86 H86A 0.9500 .
C89 H89A 0.9500 .
C90 C95 1.383(8) .
C90 C91 1.388(8) .
C90 C96 1.488(8) .
C91 C92 1.364(8) .
C91 H91A 0.9500 .
C92 C93 1.388(8) .
C92 C97 1.488(9) .
C93 C94 1.389(8) .
C93 H93A 0.9500 .
C94 C95 1.358(8) .
C95 H95A 0.9500 .
C98 H98A 0.9500 .
C99 C100 1.316(8) .
C99 C104 1.382(8) .
C99 C105 1.507(9) .
C100 C101 1.362(9) .
C100 H10B 0.9500 .
C101 C102 1.433(9) .
C102 C103 1.372(8) .
C102 H10C 0.9500 .
C103 C104 1.356(8) .
C103 C106 1.510(9) .
C104 H10D 0.9500 .
C107 H10A 0.9500 .
