#------------------------------------------------------------------------------
#$Date: 2020-10-06 03:50:17 +0200 (mar 06 de oct de 2020) $
#$Revision: 257197 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/13/7241352.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_7241352
loop_
_publ_author_name
'Li, Kaiyue'
'Liao, Wuping'
_publ_section_title
;
 Two Sulfur and Nitrogen-rich Cobalt-thiacalix[4]arene Compounds for
 Selective Mercury Removal from Aqueous Solution
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01209B
_journal_year                    2020
_chemical_formula_moiety         'C164 H176 Co8 N3 O20 S16'
_chemical_formula_sum            'C164 H176 Co8 N3 O20 S16'
_chemical_formula_weight         3493.47
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-08-19 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   49.4477(9)
_cell_length_b                   49.4477(9)
_cell_length_c                   39.5019(10)
_cell_measurement_reflns_used    9211
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      42.18
_cell_measurement_theta_min      2.46
_cell_volume                     83645(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1339
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            116219
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        42.260
_diffrn_reflns_theta_max         42.260
_diffrn_reflns_theta_min         2.463
_exptl_absorpt_coefficient_mu    7.579
_exptl_absorpt_correction_T_max  0.479
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             32634
_exptl_crystal_size_max          0.218
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.097
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     951
_refine_ls_number_reflns         6401
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0985P)²+1707.1957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5204
_reflns_number_total             6401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01209b2.cif
_cod_data_source_block           lky140_0m_a_sq
_cod_original_cell_volume        83645(4)
_cod_database_code               7241352
_shelx_shelxl_version_number     2017/1
_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'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'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'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'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-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'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-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'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.43795(3) 0.26001(3) 0.42427(4) 0.0280(5) Uani 1 1 d . . . . .
Co2 Co 0.46808(3) 0.30720(3) 0.50016(4) 0.0310(5) Uani 1 1 d . . . . .
Co3 Co 0.47703(3) 0.24396(3) 0.47256(4) 0.0305(5) Uani 1 1 d . . . . .
Co4 Co 0.49938(4) 0.27340(4) 0.54483(4) 0.0383(5) Uani 1 1 d . . . . .
S1 S 0.42768(6) 0.31397(6) 0.53045(6) 0.0356(8) Uani 1 1 d . . . . .
S2 S 0.47112(6) 0.24632(6) 0.59670(6) 0.0409(8) Uani 1 1 d . . . . .
S3 S 0.44339(6) 0.17261(6) 0.48289(6) 0.0358(7) Uani 1 1 d . . . . .
S4 S 0.38145(6) 0.22735(6) 0.42655(6) 0.0321(7) Uani 1 1 d . . . . .
S5 S 0.45604(6) 0.36724(6) 0.40082(6) 0.0401(8) Uani 1 1 d . . . . .
S6 S 0.51999(6) 0.35577(6) 0.50864(6) 0.0362(8) Uani 1 1 d . . . . .
S7 S 0.53114(6) 0.25930(6) 0.45237(6) 0.0356(8) Uani 1 1 d . . . . .
S8 S 0.44780(6) 0.25629(5) 0.36197(6) 0.0304(7) Uani 1 1 d . . . . .
O1 O 0.43117(15) 0.27343(13) 0.47406(14) 0.0284(16) Uani 1 1 d . . . . .
O2 O 0.46723(17) 0.28629(15) 0.54294(17) 0.0408(19) Uani 1 1 d . . . . .
O3 O 0.47196(16) 0.23248(17) 0.52236(17) 0.0390(18) Uani 1 1 d . . . . .
O4 O 0.43618(15) 0.22185(15) 0.44747(15) 0.0316(17) Uani 1 1 d . . . . .
O5 O 0.44398(14) 0.30138(14) 0.40960(17) 0.0292(16) Uani 1 1 d . . . . .
O6 O 0.46995(15) 0.33390(15) 0.45801(14) 0.0326(17) Uani 1 1 d . . . . .
O7 O 0.49977(15) 0.28904(14) 0.49115(14) 0.0292(17) Uani 1 1 d . . . . .
O8 O 0.48257(14) 0.27020(13) 0.42770(17) 0.0259(16) Uani 1 1 d . . . . .
O9 O 0.5380(2) 0.2683(3) 0.5423(2) 0.097(3) Uani 1 1 d . U . . .
O10 O 0.5904(3) 0.2974(3) 0.5586(4) 0.170(6) Uani 1 1 d . U . . .
N1 N 0.5307(3) 0.3133(2) 0.5682(2) 0.056(3) Uani 1 1 d . . . . .
N2 N 0.5252(3) 0.333333 0.583333 0.060(4) Uani 1 2 d S T P . .
C1 C 0.3468(3) 0.2421(2) 0.4683(3) 0.040(3) Uani 1 1 d . . . . .
H1A H 0.329732 0.227172 0.455145 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3766(3) 0.2480(2) 0.4609(2) 0.028(3) Uani 1 1 d . U . . .
C3 C 0.4026(3) 0.2688(2) 0.4795(3) 0.029(3) Uani 1 1 d . U . . .
C4 C 0.3966(3) 0.2855(2) 0.5053(2) 0.029(3) Uani 1 1 d . . . . .
C5 C 0.3667(3) 0.2795(3) 0.5120(3) 0.045(3) Uani 1 1 d . . . . .
H5A H 0.363580 0.291065 0.529249 0.054 Uiso 1 1 calc R U . . .
C6 C 0.3411(2) 0.2573(3) 0.4943(3) 0.051(3) Uani 1 1 d D . . . .
C7 C 0.3071(2) 0.2482(3) 0.5025(3) 0.077(4) Uani 1 1 d D . . . .
C8 C 0.2911(3) 0.2507(4) 0.4701(3) 0.151(8) Uani 1 1 d D . . . .
H8A H 0.292084 0.237333 0.452439 0.226 Uiso 1 1 calc R U . . .
H8B H 0.269196 0.244032 0.475019 0.226 Uiso 1 1 calc R U . . .
H8C H 0.301791 0.272440 0.462257 0.226 Uiso 1 1 calc R U . . .
C9 C 0.2895(3) 0.2138(3) 0.5142(4) 0.153(8) Uani 1 1 d D . . . .
H9A H 0.290737 0.200553 0.496485 0.229 Uiso 1 1 calc R U . . .
H9B H 0.299107 0.211690 0.534997 0.229 Uiso 1 1 calc R U . . .
H9C H 0.267604 0.207328 0.518513 0.229 Uiso 1 1 calc R U . . .
C10 C 0.3054(3) 0.2690(4) 0.5297(4) 0.151(7) Uani 1 1 d D U . . .
H10A H 0.315566 0.267524 0.550359 0.226 Uiso 1 1 calc R U . . .
H10B H 0.316107 0.290729 0.521780 0.226 Uiso 1 1 calc R U . . .
H10C H 0.283512 0.262321 0.534542 0.226 Uiso 1 1 calc R U . . .
C11 C 0.4025(3) 0.2820(2) 0.5898(3) 0.038(3) Uani 1 1 d . . . . .
H11A H 0.389052 0.290523 0.588633 0.045 Uiso 1 1 calc R U . . .
C12 C 0.4251(3) 0.2899(2) 0.5659(2) 0.030(3) Uani 1 1 d . . . . .
C13 C 0.4464(3) 0.2794(2) 0.5670(3) 0.034(3) Uani 1 1 d . U . . .
C14 C 0.4438(3) 0.2601(2) 0.5945(3) 0.039(3) Uani 1 1 d . . . . .
C15 C 0.4200(3) 0.2512(2) 0.6183(3) 0.036(3) Uani 1 1 d . . . . .
H15A H 0.418216 0.237634 0.636289 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3990(2) 0.2617(3) 0.6160(3) 0.045(3) Uani 1 1 d D . . . .
C17 C 0.3719(2) 0.2504(3) 0.6414(2) 0.062(4) Uani 1 1 d D U . . .
C18 C 0.3434(3) 0.2504(4) 0.6265(4) 0.176(8) Uani 1 1 d D U . . .
H18A H 0.335943 0.236524 0.606805 0.264 Uiso 1 1 calc R U . . .
H18B H 0.326859 0.242927 0.643636 0.264 Uiso 1 1 calc R U . . .
H18C H 0.349143 0.271611 0.619647 0.264 Uiso 1 1 calc R U . . .
C19 C 0.3834(4) 0.2721(4) 0.6722(4) 0.221(11) Uani 1 1 d D U . . .
H19A H 0.401749 0.272213 0.681836 0.332 Uiso 1 1 calc R U . . .
H19B H 0.389092 0.293285 0.665206 0.332 Uiso 1 1 calc R U . . .
H19C H 0.366807 0.264601 0.689195 0.332 Uiso 1 1 calc R U . . .
C20 C 0.3615(4) 0.2169(3) 0.6539(5) 0.223(11) Uani 1 1 d D U . . .
H20A H 0.353980 0.202488 0.634671 0.334 Uiso 1 1 calc R U . . .
H20B H 0.379228 0.216530 0.664487 0.334 Uiso 1 1 calc R U . . .
H20C H 0.344648 0.210522 0.670535 0.334 Uiso 1 1 calc R U . . .
C21 C 0.4342(3) 0.1826(3) 0.5951(3) 0.043(3) Uani 1 1 d . . . . .
H21A H 0.432197 0.184933 0.618696 0.052 Uiso 1 1 calc R U . . .
C22 C 0.4517(2) 0.2088(3) 0.5760(3) 0.038(3) Uani 1 1 d . . . . .
C23 C 0.4554(2) 0.2072(3) 0.5407(3) 0.032(3) Uani 1 1 d . . . . .
C24 C 0.4407(2) 0.1770(3) 0.5275(2) 0.030(3) Uani 1 1 d . . . . .
C25 C 0.4238(2) 0.1507(3) 0.5477(3) 0.039(3) Uani 1 1 d . U . . .
H25A H 0.414874 0.130622 0.537571 0.047 Uiso 1 1 calc R U . . .
C26 C 0.4195(2) 0.1528(3) 0.5815(3) 0.044(3) Uani 1 1 d D . . . .
C27 C 0.4004(2) 0.1248(2) 0.6051(3) 0.074(4) Uani 1 1 d D . . . .
C28 C 0.4223(3) 0.1216(3) 0.6304(3) 0.109(6) Uani 1 1 d D . . . .
H28A H 0.437603 0.118400 0.618030 0.164 Uiso 1 1 calc R U . . .
H28B H 0.433128 0.140729 0.643955 0.164 Uiso 1 1 calc R U . . .
H28C H 0.409993 0.103768 0.645313 0.164 Uiso 1 1 calc R U . . .
C29 C 0.3763(3) 0.1298(3) 0.6242(3) 0.133(7) Uani 1 1 d D . . . .
H29A H 0.362460 0.131830 0.607970 0.200 Uiso 1 1 calc R U . . .
H29B H 0.364029 0.111982 0.639136 0.200 Uiso 1 1 calc R U . . .
H29C H 0.387164 0.148943 0.637778 0.200 Uiso 1 1 calc R U . . .
C30 C 0.3831(3) 0.0942(2) 0.5845(2) 0.078(4) Uani 1 1 d D . . . .
H30A H 0.398325 0.090764 0.572134 0.117 Uiso 1 1 calc R U . . .
H30B H 0.371108 0.076642 0.599889 0.117 Uiso 1 1 calc R U . . .
H30C H 0.368879 0.095737 0.568339 0.117 Uiso 1 1 calc R U . . .
C31 C 0.3792(3) 0.1455(2) 0.4786(3) 0.044(3) Uani 1 1 d . U . . .
H31A H 0.378791 0.127861 0.488784 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4079(2) 0.1709(2) 0.4710(2) 0.027(3) Uani 1 1 d . U . . .
C33 C 0.4092(3) 0.1965(3) 0.4548(2) 0.028(3) Uani 1 1 d . U . . .
C34 C 0.3807(3) 0.1947(2) 0.4475(2) 0.030(3) Uani 1 1 d . U . . .
C35 C 0.3524(3) 0.1696(3) 0.4562(2) 0.039(3) Uani 1 1 d . U . . .
H35A H 0.333771 0.169877 0.451024 0.046 Uiso 1 1 calc R U . . .
C36 C 0.3507(2) 0.1440(2) 0.4723(3) 0.048(3) Uani 1 1 d D U . . .
C37 C 0.3193(2) 0.1164(2) 0.4842(3) 0.068(4) Uani 1 1 d D . . . .
C38 C 0.3224(3) 0.1079(4) 0.5209(3) 0.135(7) Uani 1 1 d D U . . .
H38A H 0.327585 0.125780 0.535633 0.202 Uiso 1 1 calc R U . . .
H38B H 0.302514 0.090001 0.528142 0.202 Uiso 1 1 calc R U . . .
H38C H 0.338894 0.102518 0.522187 0.202 Uiso 1 1 calc R U . . .
C39 C 0.3112(3) 0.0886(3) 0.4610(4) 0.153(9) Uani 1 1 d D . . . .
H39A H 0.309260 0.094098 0.437678 0.230 Uiso 1 1 calc R U . . .
H39B H 0.327695 0.083175 0.462299 0.230 Uiso 1 1 calc R U . . .
H39C H 0.291315 0.070658 0.468253 0.230 Uiso 1 1 calc R U . . .
C40 C 0.2927(3) 0.1240(3) 0.4828(3) 0.094(5) Uani 1 1 d D . . . .
H40A H 0.297716 0.141784 0.497560 0.141 Uiso 1 1 calc R U . . .
H40B H 0.290257 0.129203 0.459440 0.141 Uiso 1 1 calc R U . . .
H40C H 0.273198 0.105797 0.490303 0.141 Uiso 1 1 calc R U . . .
C41 C 0.4720(2) 0.3557(2) 0.3385(3) 0.034(3) Uani 1 1 d . . . . .
H41A H 0.477113 0.376545 0.333783 0.041 Uiso 1 1 calc R U . . .
C42 C 0.4622(2) 0.3442(3) 0.3705(3) 0.029(3) Uani 1 1 d . . . . .
C43 C 0.4545(2) 0.3132(3) 0.3789(3) 0.031(3) Uani 1 1 d . . . . .
C44 C 0.4580(2) 0.2956(2) 0.3536(3) 0.025(3) Uani 1 1 d . . . . .
C45 C 0.4676(2) 0.3079(3) 0.3208(3) 0.035(3) Uani 1 1 d . . . . .
H45A H 0.469209 0.295263 0.303698 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4747(2) 0.3382(3) 0.3128(2) 0.029(3) Uani 1 1 d D . . . .
C47 C 0.48366(19) 0.35098(19) 0.2765(2) 0.037(3) Uani 1 1 d D . . . .
C48 C 0.5070(2) 0.38610(17) 0.2771(2) 0.052(3) Uani 1 1 d D . . . .
H48A H 0.526068 0.389934 0.288856 0.078 Uiso 1 1 calc R U . . .
H48B H 0.512131 0.393944 0.253868 0.078 Uiso 1 1 calc R U . . .
H48C H 0.497763 0.396913 0.289041 0.078 Uiso 1 1 calc R U . . .
C49 C 0.4987(2) 0.3350(2) 0.2565(3) 0.066(4) Uani 1 1 d D . . . .
H49A H 0.484141 0.312414 0.255725 0.099 Uiso 1 1 calc R U . . .
H49B H 0.503275 0.343295 0.233384 0.099 Uiso 1 1 calc R U . . .
H49C H 0.518041 0.339092 0.267658 0.099 Uiso 1 1 calc R U . . .
C50 C 0.45385(19) 0.3449(3) 0.2582(3) 0.068(4) Uani 1 1 d D . . . .
H50A H 0.438950 0.322399 0.257878 0.102 Uiso 1 1 calc R U . . .
H50B H 0.444565 0.355671 0.270125 0.102 Uiso 1 1 calc R U . . .
H50C H 0.458933 0.352702 0.234952 0.102 Uiso 1 1 calc R U . . .
C51 C 0.5398(3) 0.4095(3) 0.4716(3) 0.037(3) Uani 1 1 d . . . . .
H51A H 0.556592 0.418742 0.487309 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5176(3) 0.3784(3) 0.4751(2) 0.028(3) Uani 1 1 d . . . . .
C53 C 0.4920(3) 0.3639(3) 0.4533(3) 0.032(3) Uani 1 1 d . U . . .
C54 C 0.4897(2) 0.3821(2) 0.4273(3) 0.033(3) Uani 1 1 d . . . . .
C55 C 0.5127(3) 0.4132(3) 0.4245(3) 0.035(3) Uani 1 1 d . U . . .
H55A H 0.510825 0.425337 0.406937 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5381(2) 0.4276(2) 0.4458(3) 0.038(3) Uani 1 1 d D . . . .
C57 C 0.5618(2) 0.4626(2) 0.4415(2) 0.055(3) Uani 1 1 d D . . . .
C58 C 0.5904(3) 0.4731(3) 0.4648(3) 0.094(5) Uani 1 1 d D . . . .
H58A H 0.604945 0.495468 0.461453 0.141 Uiso 1 1 calc R U . . .
H58B H 0.583482 0.469355 0.488456 0.141 Uiso 1 1 calc R U . . .
H58C H 0.600804 0.461278 0.459307 0.141 Uiso 1 1 calc R U . . .
C59 C 0.5463(3) 0.4822(3) 0.4499(4) 0.123(7) Uani 1 1 d D . . . .
H59A H 0.561583 0.504445 0.447114 0.185 Uiso 1 1 calc R U . . .
H59B H 0.528636 0.476415 0.434611 0.185 Uiso 1 1 calc R U . . .
H59C H 0.538847 0.478247 0.473366 0.185 Uiso 1 1 calc R U . . .
C60 C 0.5734(3) 0.4691(3) 0.4048(2) 0.080(4) Uani 1 1 d D . . . .
H60A H 0.588447 0.491377 0.402090 0.121 Uiso 1 1 calc R U . . .
H60B H 0.583400 0.456866 0.399263 0.121 Uiso 1 1 calc R U . . .
H60C H 0.555603 0.463174 0.389597 0.121 Uiso 1 1 calc R U . . .
C61 C 0.5789(3) 0.3209(3) 0.4574(3) 0.045(3) Uani 1 1 d . . . . .
H61A H 0.590783 0.313875 0.445131 0.054 Uiso 1 1 calc R U . . .
C62 C 0.5472(3) 0.2996(2) 0.4644(2) 0.035(3) Uani 1 1 d . . . . .
C63 C 0.5292(3) 0.3093(3) 0.4811(2) 0.028(3) Uani 1 1 d . U . . .
C64 C 0.5422(3) 0.3408(3) 0.4889(2) 0.033(3) Uani 1 1 d . . . . .
C65 C 0.5738(3) 0.3609(3) 0.4823(3) 0.045(3) Uani 1 1 d . . . . .
H65A H 0.582513 0.382368 0.488075 0.055 Uiso 1 1 calc R U . . .
C66 C 0.5931(2) 0.3514(3) 0.4679(3) 0.048(3) Uani 1 1 d D . . . .
C67 C 0.6283(2) 0.3737(2) 0.4630(3) 0.068(4) Uani 1 1 d D . . . .
C68 C 0.6438(3) 0.3757(4) 0.4969(3) 0.188(11) Uani 1 1 d D . . . .
H68A H 0.634600 0.382830 0.514313 0.282 Uiso 1 1 calc R U . . .
H68B H 0.640472 0.355086 0.503093 0.282 Uiso 1 1 calc R U . . .
H68C H 0.666230 0.390562 0.495256 0.282 Uiso 1 1 calc R U . . .
C69 C 0.6426(3) 0.3626(3) 0.4357(4) 0.120(6) Uani 1 1 d D . . . .
H69A H 0.632610 0.361303 0.413867 0.181 Uiso 1 1 calc R U . . .
H69B H 0.665051 0.377418 0.433979 0.181 Uiso 1 1 calc R U . . .
H69C H 0.639293 0.341942 0.441817 0.181 Uiso 1 1 calc R U . . .
C70 C 0.6342(3) 0.4062(2) 0.4526(4) 0.128(7) Uani 1 1 d D . . . .
H70A H 0.624160 0.404773 0.430785 0.192 Uiso 1 1 calc R U . . .
H70B H 0.625358 0.413877 0.469852 0.192 Uiso 1 1 calc R U . . .
H70C H 0.656675 0.420644 0.450750 0.192 Uiso 1 1 calc R U . . .
C71 C 0.4996(3) 0.2519(2) 0.3434(3) 0.036(3) Uani 1 1 d . . . . .
H71A H 0.491434 0.248856 0.321123 0.044 Uiso 1 1 calc R U . . .
C72 C 0.4847(2) 0.2585(2) 0.3694(3) 0.027(3) Uani 1 1 d . . . . .
C73 C 0.4959(3) 0.2635(2) 0.4027(3) 0.027(3) Uani 1 1 d . . . . .
C74 C 0.5218(3) 0.2597(2) 0.4086(3) 0.031(3) Uani 1 1 d . . . . .
C75 C 0.5362(2) 0.2532(2) 0.3826(4) 0.034(3) Uani 1 1 d . . . . .
H75A H 0.553903 0.251105 0.387511 0.041 Uiso 1 1 calc R U . . .
C76 C 0.5257(3) 0.2496(2) 0.3492(3) 0.039(3) Uani 1 1 d D . . . .
C77 C 0.5433(2) 0.2431(2) 0.3213(2) 0.049(3) Uani 1 1 d D . . . .
C78 C 0.5266(3) 0.2374(3) 0.2872(3) 0.112(6) Uani 1 1 d D . . . .
H78A H 0.538233 0.233311 0.269851 0.168 Uiso 1 1 calc R U . . .
H78B H 0.505450 0.219375 0.289056 0.168 Uiso 1 1 calc R U . . .
H78C H 0.525335 0.255931 0.280883 0.168 Uiso 1 1 calc R U . . .
C79 C 0.5765(2) 0.2714(2) 0.3180(3) 0.088(5) Uani 1 1 d D . . . .
H79A H 0.587379 0.275165 0.339695 0.132 Uiso 1 1 calc R U . . .
H79B H 0.587977 0.267069 0.300575 0.132 Uiso 1 1 calc R U . . .
H79C H 0.575239 0.289841 0.311524 0.132 Uiso 1 1 calc R U . . .
C80 C 0.5463(3) 0.2143(2) 0.3301(3) 0.086(4) Uani 1 1 d D . . . .
H80A H 0.557021 0.217702 0.351903 0.129 Uiso 1 1 calc R U . . .
H80B H 0.525494 0.195797 0.331554 0.129 Uiso 1 1 calc R U . . .
H80C H 0.558420 0.211189 0.312438 0.129 Uiso 1 1 calc R U . . .
C81 C 0.5585(4) 0.3186(3) 0.5728(3) 0.075(4) Uani 1 1 d . U . . .
C82 C 0.5633(5) 0.2929(5) 0.5581(5) 0.118(6) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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'
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
O5 Co1 O8 100.4(2) . . ?
O5 Co1 O4 169.2(3) . . ?
O8 Co1 O4 74.8(2) . . ?
O5 Co1 O1 85.2(3) . . ?
O8 Co1 O1 100.5(3) . . ?
O4 Co1 O1 86.2(2) . . ?
O5 Co1 S4 102.96(19) . . ?
O8 Co1 S4 156.67(19) . . ?
O4 Co1 S4 82.33(19) . . ?
O1 Co1 S4 82.33(19) . . ?
O5 Co1 S8 81.8(2) . . ?
O8 Co1 S8 81.8(2) . . ?
O4 Co1 S8 106.70(18) . . ?
O1 Co1 S8 166.97(18) . . ?
S4 Co1 S8 100.76(9) . . ?
O2 Co2 O1 103.2(3) . . ?
O2 Co2 O6 173.4(3) . . ?
O1 Co2 O6 81.6(2) . . ?
O2 Co2 O7 75.9(3) . . ?
O1 Co2 O7 96.5(3) . . ?
O6 Co2 O7 108.3(2) . . ?
O2 Co2 S1 81.4(2) . . ?
O1 Co2 S1 84.4(2) . . ?
O6 Co2 S1 94.74(18) . . ?
O7 Co2 S1 156.88(18) . . ?
O2 Co2 S6 97.5(2) . . ?
O1 Co2 S6 157.18(19) . . ?
O6 Co2 S6 78.56(19) . . ?
O7 Co2 S6 79.33(18) . . ?
S1 Co2 S6 108.21(10) . . ?
O4 Co3 O3 112.1(3) . . ?
O4 Co3 O7 128.2(2) . . ?
O3 Co3 O7 83.2(3) . . ?
O4 Co3 O8 73.1(2) . . ?
O3 Co3 O8 159.6(3) . . ?
O7 Co3 O8 78.7(2) . . ?
O4 Co3 S7 129.38(19) . . ?
O3 Co3 S7 110.8(2) . . ?
O7 Co3 S7 82.21(19) . . ?
O8 Co3 S7 76.08(18) . . ?
O2 Co4 O3 93.5(3) . . ?
O2 Co4 N1 92.9(4) . . ?
O3 Co4 N1 173.6(4) . . ?
O2 Co4 O9 168.8(4) . . ?
O3 Co4 O9 93.3(4) . . ?
N1 Co4 O9 80.5(5) . . ?
O2 Co4 O7 74.1(2) . . ?
O3 Co4 O7 79.3(3) . . ?
N1 Co4 O7 102.9(3) . . ?
O9 Co4 O7 98.5(3) . . ?
O2 Co4 S2 83.0(2) . . ?
O3 Co4 S2 84.6(2) . . ?
N1 Co4 S2 95.8(3) . . ?
O9 Co4 S2 106.5(3) . . ?
O7 Co4 S2 150.92(19) . . ?
C4 S1 C12 99.4(4) . . ?
C4 S1 Co2 93.4(4) . . ?
C12 S1 Co2 94.7(4) . . ?
C22 S2 C14 104.6(5) . . ?
C22 S2 Co4 92.7(4) . . ?
C14 S2 Co4 94.7(4) . . ?
C32 S3 C24 97.8(4) . . ?
C2 S4 C34 102.4(4) . . ?
C2 S4 Co1 95.0(4) . . ?
C34 S4 Co1 96.6(4) . . ?
C42 S5 C54 103.5(4) . . ?
C52 S6 C64 100.6(4) . . ?
C52 S6 Co2 98.3(4) . . ?
C64 S6 Co2 95.3(4) . . ?
C74 S7 C62 102.5(4) . . ?
C74 S7 Co3 93.9(4) . . ?
C62 S7 Co3 93.7(4) . . ?
C44 S8 C72 103.8(4) . . ?
C44 S8 Co1 93.5(4) . . ?
C72 S8 Co1 93.6(4) . . ?
C3 O1 Co2 119.9(6) . . ?
C3 O1 Co1 114.2(6) . . ?
Co2 O1 Co1 120.1(3) . . ?
C13 O2 Co2 124.3(7) . . ?
C13 O2 Co4 122.5(7) . . ?
Co2 O2 Co4 112.9(4) . . ?
C23 O3 Co4 120.2(6) . . ?
C23 O3 Co3 136.9(6) . . ?
Co4 O3 Co3 102.8(3) . . ?
C33 O4 Co3 132.0(6) . . ?
C33 O4 Co1 121.5(6) . . ?
Co3 O4 Co1 98.6(3) . . ?
C43 O5 Co1 122.6(6) . . ?
C53 O6 Co2 124.1(6) . . ?
C63 O7 Co3 119.9(6) . . ?
C63 O7 Co2 118.1(6) . . ?
Co3 O7 Co2 112.7(3) . . ?
C63 O7 Co4 110.7(5) . . ?
Co3 O7 Co4 93.3(2) . . ?
Co2 O7 Co4 95.9(2) . . ?
C73 O8 Co1 120.7(6) . . ?
C73 O8 Co3 113.5(6) . . ?
Co1 O8 Co3 96.5(3) . . ?
C82 O9 Co4 111.1(10) . . ?
C81 N1 N2 113.1(13) . . ?
C81 N1 Co4 119.1(9) . . ?
N2 N1 Co4 127.2(10) . . ?
N1 N2 N1 107.5(16) . 17 ?
C2 C1 C6 121.8(9) . . ?
C2 C1 H1A 119.1 . . ?
C6 C1 H1A 119.1 . . ?
C1 C2 C3 122.7(9) . . ?
C1 C2 S4 118.4(9) . . ?
C3 C2 S4 119.0(8) . . ?
O1 C3 C2 123.6(10) . . ?
O1 C3 C4 121.6(9) . . ?
C2 C3 C4 114.8(9) . . ?
C5 C4 C3 121.4(9) . . ?
C5 C4 S1 118.2(9) . . ?
C3 C4 S1 120.4(8) . . ?
C6 C5 C4 122.1(9) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C1 117.0(9) . . ?
C5 C6 C7 124.0(11) . . ?
C1 C6 C7 118.9(11) . . ?
C10 C7 C8 109.1(7) . . ?
C10 C7 C6 111.7(10) . . ?
C8 C7 C6 109.5(10) . . ?
C10 C7 C9 110.1(8) . . ?
C8 C7 C9 108.0(7) . . ?
C6 C7 C9 108.4(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 120.8(10) . . ?
C12 C11 H11A 119.6 . . ?
C16 C11 H11A 119.6 . . ?
C11 C12 C13 122.5(10) . . ?
C11 C12 S1 120.4(9) . . ?
C13 C12 S1 117.1(9) . . ?
O2 C13 C12 121.5(10) . . ?
O2 C13 C14 121.9(11) . . ?
C12 C13 C14 116.6(10) . . ?
C15 C14 C13 120.8(10) . . ?
C15 C14 S2 121.5(9) . . ?
C13 C14 S2 117.7(9) . . ?
C16 C15 C14 120.7(9) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C11 118.5(9) . . ?
C15 C16 C17 120.2(11) . . ?
C11 C16 C17 121.3(12) . . ?
C19 C17 C18 109.1(8) . . ?
C19 C17 C16 108.3(9) . . ?
C18 C17 C16 112.6(10) . . ?
C19 C17 C20 107.7(8) . . ?
C18 C17 C20 107.9(8) . . ?
C16 C17 C20 111.1(11) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 122.6(10) . . ?
C22 C21 H21A 118.7 . . ?
C26 C21 H21A 118.7 . . ?
C21 C22 C23 121.8(10) . . ?
C21 C22 S2 118.9(10) . . ?
C23 C22 S2 119.3(9) . . ?
O3 C23 C24 123.6(10) . . ?
O3 C23 C22 121.7(10) . . ?
C24 C23 C22 114.7(10) . . ?
C23 C24 C25 122.2(9) . . ?
C23 C24 S3 117.9(8) . . ?
C25 C24 S3 119.8(9) . . ?
C26 C25 C24 122.2(10) . . ?
C26 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
C25 C26 C21 116.3(9) . . ?
C25 C26 C27 124.9(11) . . ?
C21 C26 C27 118.8(10) . . ?
C29 C27 C28 109.7(7) . . ?
C29 C27 C26 109.2(9) . . ?
C28 C27 C26 109.8(9) . . ?
C29 C27 C30 108.9(7) . . ?
C28 C27 C30 108.5(7) . . ?
C26 C27 C30 110.7(9) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 124.1(10) . . ?
C32 C31 H31A 118.0 . . ?
C36 C31 H31A 118.0 . . ?
C31 C32 C33 119.1(10) . . ?
C31 C32 S3 121.9(8) . . ?
C33 C32 S3 118.9(8) . . ?
O4 C33 C34 121.6(9) . . ?
O4 C33 C32 121.6(9) . . ?
C34 C33 C32 116.8(10) . . ?
C35 C34 C33 123.2(10) . . ?
C35 C34 S4 118.8(8) . . ?
C33 C34 S4 117.9(8) . . ?
C34 C35 C36 120.9(10) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
C31 C36 C35 115.8(9) . . ?
C31 C36 C37 122.1(10) . . ?
C35 C36 C37 122.0(10) . . ?
C39 C37 C38 109.8(7) . . ?
C39 C37 C40 108.8(7) . . ?
C38 C37 C40 108.3(7) . . ?
C39 C37 C36 108.0(9) . . ?
C38 C37 C36 109.9(9) . . ?
C40 C37 C36 112.0(9) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 123.0(9) . . ?
C42 C41 H41A 118.5 . . ?
C46 C41 H41A 118.5 . . ?
C41 C42 C43 120.5(9) . . ?
C41 C42 S5 119.7(9) . . ?
C43 C42 S5 119.6(9) . . ?
O5 C43 C44 121.3(10) . . ?
O5 C43 C42 121.3(10) . . ?
C44 C43 C42 117.3(10) . . ?
C43 C44 C45 120.5(9) . . ?
C43 C44 S8 119.7(8) . . ?
C45 C44 S8 119.6(9) . . ?
C46 C45 C44 121.5(9) . . ?
C46 C45 H45A 119.2 . . ?
C44 C45 H45A 119.2 . . ?
C41 C46 C45 117.0(8) . . ?
C41 C46 C47 121.7(10) . . ?
C45 C46 C47 121.2(10) . . ?
C48 C47 C50 109.6(6) . . ?
C48 C47 C46 110.5(7) . . ?
C50 C47 C46 107.9(7) . . ?
C48 C47 C49 107.8(6) . . ?
C50 C47 C49 108.6(6) . . ?
C46 C47 C49 112.3(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 121.3(10) . . ?
C56 C51 H51A 119.3 . . ?
C52 C51 H51A 119.3 . . ?
C51 C52 C53 121.8(9) . . ?
C51 C52 S6 120.6(9) . . ?
C53 C52 S6 117.5(8) . . ?
O6 C53 C52 120.7(9) . . ?
O6 C53 C54 121.7(10) . . ?
C52 C53 C54 117.5(10) . . ?
C55 C54 C53 119.0(9) . . ?
C55 C54 S5 119.2(9) . . ?
C53 C54 S5 121.4(8) . . ?
C56 C55 C54 123.6(9) . . ?
C56 C55 H55A 118.2 . . ?
C54 C55 H55A 118.2 . . ?
C51 C56 C55 116.8(9) . . ?
C51 C56 C57 123.2(11) . . ?
C55 C56 C57 119.9(10) . . ?
C56 C57 C60 109.5(8) . . ?
C56 C57 C59 110.1(8) . . ?
C60 C57 C59 108.8(7) . . ?
C56 C57 C58 111.6(9) . . ?
C60 C57 C58 108.2(7) . . ?
C59 C57 C58 108.5(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 122.0(10) . . ?
C66 C61 H61A 119.0 . . ?
C62 C61 H61A 119.0 . . ?
C63 C62 C61 120.4(10) . . ?
C63 C62 S7 120.5(9) . . ?
C61 C62 S7 119.1(9) . . ?
O7 C63 C62 122.0(10) . . ?
O7 C63 C64 119.3(10) . . ?
C62 C63 C64 118.7(10) . . ?
C65 C64 C63 119.0(10) . . ?
C65 C64 S6 119.2(9) . . ?
C63 C64 S6 121.7(9) . . ?
C66 C65 C64 123.4(10) . . ?
C66 C65 H65A 118.3 . . ?
C64 C65 H65A 118.3 . . ?
C61 C66 C65 116.1(9) . . ?
C61 C66 C67 121.7(11) . . ?
C65 C66 C67 122.2(11) . . ?
C68 C67 C69 109.6(7) . . ?
C68 C67 C66 106.7(9) . . ?
C69 C67 C66 113.0(10) . . ?
C68 C67 C70 109.8(7) . . ?
C69 C67 C70 108.0(7) . . ?
C66 C67 C70 109.8(9) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C76 C71 C72 121.9(10) . . ?
C76 C71 H71A 119.1 . . ?
C72 C71 H71A 119.1 . . ?
C73 C72 C71 121.3(10) . . ?
C73 C72 S8 117.8(9) . . ?
C71 C72 S8 120.5(9) . . ?
O8 C73 C72 122.9(10) . . ?
O8 C73 C74 120.8(10) . . ?
C72 C73 C74 116.3(10) . . ?
C75 C74 C73 121.3(10) . . ?
C75 C74 S7 123.5(9) . . ?
C73 C74 S7 114.8(9) . . ?
C74 C75 C76 122.0(9) . . ?
C74 C75 H75A 119.0 . . ?
C76 C75 H75A 119.0 . . ?
C71 C76 C75 117.1(8) . . ?
C71 C76 C77 123.6(11) . . ?
C75 C76 C77 119.3(11) . . ?
C78 C77 C76 111.1(9) . . ?
C78 C77 C80 108.8(7) . . ?
C76 C77 C80 111.0(8) . . ?
C78 C77 C79 108.9(7) . . ?
C76 C77 C79 109.2(8) . . ?
C80 C77 C79 107.8(7) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N1 C81 C81 103.1(8) . 17 ?
N1 C81 C82 112.3(14) . . ?
C81 C81 C82 144.4(10) 17 . ?
O10 C82 O9 125.7(16) . . ?
O10 C82 C81 116.9(19) . . ?
O9 C82 C81 117.0(14) . . ?
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 O5 2.000(6) . ?
Co1 O8 2.007(6) . ?
Co1 O4 2.060(6) . ?
Co1 O1 2.155(6) . ?
Co1 S4 2.431(3) . ?
Co1 S8 2.533(3) . ?
Co2 O2 1.971(7) . ?
Co2 O1 2.033(6) . ?
Co2 O6 2.098(6) . ?
Co2 O7 2.190(6) . ?
Co2 S1 2.491(3) . ?
Co2 S6 2.511(3) . ?
Co3 O4 2.013(6) . ?
Co3 O3 2.028(7) . ?
Co3 O7 2.066(6) . ?
Co3 O8 2.132(6) . ?
Co3 S7 2.518(3) . ?
Co4 O2 1.988(7) . ?
Co4 O3 1.994(7) . ?
Co4 N1 2.022(10) . ?
Co4 O9 2.050(9) . ?
Co4 O7 2.254(6) . ?
Co4 S2 2.464(3) . ?
S1 C4 1.779(10) . ?
S1 C12 1.799(10) . ?
S2 C22 1.801(11) . ?
S2 C14 1.794(11) . ?
S3 C32 1.777(10) . ?
S3 C24 1.788(10) . ?
S4 C2 1.785(10) . ?
S4 C34 1.797(10) . ?
S5 C42 1.780(10) . ?
S5 C54 1.784(10) . ?
S6 C52 1.779(10) . ?
S6 C64 1.781(11) . ?
S7 C74 1.791(11) . ?
S7 C62 1.800(11) . ?
S8 C44 1.777(10) . ?
S8 C72 1.794(10) . ?
O1 C3 1.329(11) . ?
O2 C13 1.314(12) . ?
O3 C23 1.317(12) . ?
O4 C33 1.327(11) . ?
O5 C43 1.335(11) . ?
O6 C53 1.343(12) . ?
O7 C63 1.349(11) . ?
O8 C73 1.320(11) . ?
O9 C82 1.38(2) . ?
O10 C82 1.243(18) . ?
N1 C81 1.274(15) . ?
N1 N2 1.297(12) . ?
C1 C2 1.382(13) . ?
C1 C6 1.383(14) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(13) . ?
C3 C4 1.434(13) . ?
C4 C5 1.382(13) . ?
C5 C6 1.379(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.541(9) . ?
C7 C10 1.522(9) . ?
C7 C8 1.542(9) . ?
C7 C9 1.543(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.363(13) . ?
C11 C16 1.389(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(14) . ?
C13 C14 1.407(14) . ?
C14 C15 1.396(14) . ?
C15 C16 1.378(14) . ?
C15 H15A 0.9500 . ?
C16 C17 1.538(9) . ?
C17 C19 1.528(9) . ?
C17 C18 1.526(9) . ?
C17 C20 1.550(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.371(14) . ?
C21 C26 1.385(14) . ?
C21 H21A 0.9500 . ?
C22 C23 1.413(14) . ?
C23 C24 1.395(14) . ?
C24 C25 1.392(13) . ?
C25 C26 1.363(13) . ?
C25 H25A 0.9500 . ?
C26 C27 1.540(9) . ?
C27 C29 1.532(9) . ?
C27 C28 1.537(9) . ?
C27 C30 1.545(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.378(13) . ?
C31 C36 1.400(14) . ?
C31 H31A 0.9500 . ?
C32 C33 1.395(13) . ?
C33 C34 1.395(13) . ?
C34 C35 1.369(13) . ?
C35 C36 1.382(14) . ?
C35 H35A 0.9500 . ?
C36 C37 1.541(9) . ?
C37 C39 1.529(9) . ?
C37 C38 1.534(8) . ?
C37 C40 1.541(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.369(13) . ?
C41 C46 1.384(13) . ?
C41 H41A 0.9500 . ?
C42 C43 1.423(13) . ?
C43 C44 1.392(13) . ?
C44 C45 1.411(13) . ?
C45 C46 1.392(13) . ?
C45 H45A 0.9500 . ?
C46 C47 1.538(8) . ?
C47 C48 1.531(8) . ?
C47 C50 1.531(8) . ?
C47 C49 1.545(8) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.388(13) . ?
C51 C52 1.377(13) . ?
C51 H51A 0.9500 . ?
C52 C53 1.395(13) . ?
C53 C54 1.408(13) . ?
C54 C55 1.389(13) . ?
C55 C56 1.376(13) . ?
C55 H55A 0.9500 . ?
C56 C57 1.540(9) . ?
C57 C60 1.531(8) . ?
C57 C59 1.543(8) . ?
C57 C58 1.542(8) . ?
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 C66 1.369(14) . ?
C61 C62 1.411(14) . ?
C61 H61A 0.9500 . ?
C62 C63 1.375(13) . ?
C63 C64 1.392(13) . ?
C64 C65 1.394(14) . ?
C65 C66 1.385(14) . ?
C65 H65A 0.9500 . ?
C66 C67 1.537(9) . ?
C67 C68 1.523(9) . ?
C67 C69 1.533(9) . ?
C67 C70 1.539(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
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 C76 1.369(14) . ?
C71 C72 1.395(13) . ?
C71 H71A 0.9500 . ?
C72 C73 1.400(13) . ?
C73 C74 1.405(13) . ?
C74 C75 1.377(13) . ?
C75 C76 1.395(14) . ?
C75 H75A 0.9500 . ?
C76 C77 1.537(9) . ?
C77 C78 1.531(8) . ?
C77 C80 1.543(8) . ?
C77 C79 1.540(8) . ?
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 C81 1.51(3) 17 ?
C81 C82 1.52(2) . ?
