#------------------------------------------------------------------------------
#$Date: 2017-11-28 01:42:09 +0200 (Tue, 28 Nov 2017) $
#$Revision: 203644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/67/4126773.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_4126773
loop_
_publ_author_name
'Sen, Susan'
'Hosono, Nobuhiko'
'Zheng, Jia-Jia'
'Kusaka, Shinpei'
'Matsuda, Ryotaro'
'Sakaki, Shigeyoshi'
'Kitagawa, Susumu'
_publ_section_title
;
 Cooperative Bond Scission in a Soft Porous Crystal Enables Discriminatory
 Gate-Opening for Ethylene over Ethane.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b10110
_journal_year                    2017
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C60 H32 Co2 O8 S8'
_chemical_formula_sum            'C60 H32 Co2 O8 S8'
_chemical_formula_weight         1255.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.105(11)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.2611(11)
_cell_length_b                   12.2636(11)
_cell_length_c                   21.838(3)
_cell_measurement_reflns_used    3134
_cell_measurement_temperature    173
_cell_measurement_theta_max      23.70
_cell_measurement_theta_min      2.66
_cell_volume                     2977.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_structure_refinement  'SHELXL Version 2017/1 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         1.910
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.890
_exptl_absorpt_correction_T_max  0.915
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1276.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.36
_refine_diff_density_min         -0.81
_refine_ls_abs_structure_details
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     703
_refine_ls_number_reflns         9714
_refine_ls_number_restraints     1003
_refine_ls_R_factor_all          0.1822
_refine_ls_R_factor_gt           0.1264
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2998
_refine_ls_wR_factor_ref         0.3339
_reflns_Friedel_coverage         0.902
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                5875
_reflns_number_total             9714
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja7b10110_si_004.cif
_cod_data_source_block           xcalibur
_cod_database_code               4126773
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
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
Co1 Co 0.6152(2) 0.5056(2) 0.34434(13) 0.0324(7) Uani 1 1 d . U
Co2 Co 0.4491(2) 0.4859(2) 0.23596(15) 0.0402(8) Uani 1 1 d . U
S1 S -0.0807(5) 1.0899(5) 0.4363(3) 0.0437(14) Uani 1 1 d . U
S2 S -0.0968(5) 0.8888(5) 0.3608(3) 0.0435(15) Uani 1 1 d . U
S3 S 0.1997(5) 1.0977(4) 0.6005(3) 0.0415(14) Uani 1 1 d . U
S4 S 0.0793(5) 0.9004(5) 0.5462(3) 0.0458(15) Uani 1 1 d . U
S5 S 1.1719(5) 0.1172(5) 0.2208(3) 0.0427(14) Uani 1 1 d . U
S6 S 1.1663(6) -0.0857(5) 0.1487(3) 0.0485(15) Uani 1 1 d . U
S7 S 1.0115(6) 0.0632(5) 0.0281(3) 0.0483(15) Uani 1 1 d . U
S8 S 0.8796(5) -0.1386(5) -0.0074(3) 0.0441(14) Uani 1 1 d . U
O1 O 0.5010(11) 0.6209(10) 0.3582(7) 0.031(3) Uani 1 1 d . U
O2 O 0.3662(12) 0.6049(11) 0.2715(7) 0.039(3) Uani 1 1 d . U
O3 O 0.5626(13) 1.4124(11) 0.4109(7) 0.039(3) Uani 1 1 d . U
O4 O 0.4400(12) 1.3935(11) 0.3214(7) 0.038(3) Uani 1 1 d . U
O5 O 0.6968(12) 0.3914(11) 0.3008(7) 0.036(3) Uani 1 1 d . U
O6 O 0.5577(12) 0.3664(11) 0.2157(7) 0.037(3) Uani 1 1 d . U
O7 O 0.6355(13) -0.3995(11) 0.2643(8) 0.044(4) Uani 1 1 d . U
O8 O 0.5109(13) -0.4083(13) 0.1709(8) 0.049(4) Uani 1 1 d . U
C1 C 0.4051(17) 0.6459(16) 0.3267(11) 0.034(4) Uani 1 1 d . U
C2 C 0.3269(18) 0.7276(17) 0.3490(11) 0.037(4) Uani 1 1 d . U
C3 C 0.2366(19) 0.7843(16) 0.3083(12) 0.040(4) Uani 1 1 d . U
H3 H 0.222162 0.770586 0.264957 0.048 Uiso 1 1 calc R U
C4 C 0.1688(19) 0.8629(16) 0.3365(10) 0.037(4) Uani 1 1 d . U
H4 H 0.108191 0.902664 0.310510 0.044 Uiso 1 1 calc R U
C5 C 0.1862(18) 0.8840(17) 0.3979(10) 0.036(4) Uani 1 1 d . U
C6 C 0.2736(19) 0.8231(18) 0.4366(11) 0.040(4) Uani 1 1 d . U
H6 H 0.283937 0.834645 0.480092 0.048 Uiso 1 1 calc R U
C7 C 0.3427(19) 0.7493(18) 0.4138(11) 0.039(4) Uani 1 1 d . U
H7 H 0.402612 0.711143 0.441047 0.047 Uiso 1 1 calc R U
C8 C 0.1123(18) 0.9684(16) 0.4243(10) 0.033(4) Uani 1 1 d . U
C9 C 0.1797(18) 1.0436(16) 0.4715(10) 0.033(4) Uani 1 1 d . U
C10 C 0.2492(17) 1.1275(15) 0.4499(10) 0.028(3) Uani 1 1 d . U
C11 C 0.3350(18) 1.1957(15) 0.4926(11) 0.034(4) Uani 1 1 d . U
H11 H 0.342371 1.187778 0.536264 0.041 Uiso 1 1 calc R U
C12 C 0.4034(19) 1.2708(16) 0.4665(11) 0.038(4) Uani 1 1 d . U
H12 H 0.464358 1.308680 0.493293 0.046 Uiso 1 1 calc R U
C13 C 0.3891(19) 1.2932(17) 0.4064(11) 0.037(4) Uani 1 1 d . U
C14 C 0.3045(19) 1.2342(17) 0.3648(11) 0.038(4) Uani 1 1 d . U
H14 H 0.293129 1.247844 0.321481 0.045 Uiso 1 1 calc R U
C15 C 0.2385(19) 1.1552(15) 0.3901(10) 0.033(4) Uani 1 1 d . U
H15 H 0.179825 1.116997 0.362078 0.039 Uiso 1 1 calc R U
C16 C 0.4696(19) 1.3704(16) 0.3800(11) 0.037(4) Uani 1 1 d . U
C17 C -0.0070(18) 0.9828(17) 0.4069(10) 0.038(4) Uani 1 1 d . U
C18 C -0.224(2) 1.0407(17) 0.4099(12) 0.047(4) Uani 1 1 d . U
C19 C -0.3333(19) 1.0905(19) 0.4251(12) 0.049(4) Uani 1 1 d . U
H19 H -0.330575 1.157185 0.447421 0.059 Uiso 1 1 calc R U
C20 C -0.436(2) 1.0399(18) 0.4067(13) 0.051(5) Uani 1 1 d . U
H20 H -0.507997 1.071746 0.416005 0.061 Uiso 1 1 calc R U
C21 C -0.4434(19) 0.9405(18) 0.3739(12) 0.050(5) Uani 1 1 d . U
H21 H -0.518703 0.905113 0.362411 0.060 Uiso 1 1 calc R U
C22 C -0.3396(19) 0.8953(18) 0.3588(12) 0.046(4) Uani 1 1 d . U
H22 H -0.344538 0.830372 0.334805 0.055 Uiso 1 1 calc R U
C23 C -0.233(2) 0.9408(17) 0.3772(11) 0.043(4) Uani 1 1 d . U
C24 C 0.1558(19) 1.0236(16) 0.5339(10) 0.037(4) Uani 1 1 d . U
C25 C 0.075(2) 1.0465(18) 0.6371(11) 0.041(4) Uani 1 1 d . U
C26 C 0.038(2) 1.095(2) 0.6857(12) 0.054(5) Uani 1 1 d . U
H26 H 0.072801 1.161520 0.702309 0.065 Uiso 1 1 calc R U
C27 C -0.053(2) 1.046(2) 0.7106(12) 0.053(5) Uani 1 1 d . U
H27 H -0.080793 1.077866 0.745368 0.063 Uiso 1 1 calc R U
C28 C -0.104(2) 0.9512(19) 0.6860(11) 0.049(5) Uani 1 1 d . U
H28 H -0.167847 0.918605 0.703152 0.059 Uiso 1 1 calc R U
C29 C -0.062(2) 0.9023(19) 0.6355(11) 0.047(4) Uani 1 1 d . U
H29 H -0.096061 0.835987 0.618368 0.056 Uiso 1 1 calc R U
C30 C 0.028(2) 0.9518(18) 0.6117(11) 0.044(4) Uani 1 1 d . U
C31 C 0.6568(19) 0.3493(17) 0.2510(11) 0.036(4) Uani 1 1 d . U
C32 C 0.7394(18) 0.2661(16) 0.2254(11) 0.035(4) Uani 1 1 d . U
C33 C 0.8327(19) 0.2193(17) 0.2660(11) 0.038(4) Uani 1 1 d . U
H33 H 0.846267 0.238896 0.308667 0.046 Uiso 1 1 calc R U
C34 C 0.9055(19) 0.1436(17) 0.2432(10) 0.037(4) Uani 1 1 d . U
H34 H 0.971608 0.113913 0.270580 0.044 Uiso 1 1 calc R U
C35 C 0.8854(17) 0.1088(17) 0.1811(10) 0.032(4) Uani 1 1 d . U
C36 C 0.7879(17) 0.1518(16) 0.1413(10) 0.033(4) Uani 1 1 d . U
H36 H 0.770593 0.129237 0.099198 0.039 Uiso 1 1 calc R U
C37 C 0.7133(19) 0.2322(17) 0.1660(11) 0.037(4) Uani 1 1 d . U
H37 H 0.645108 0.261367 0.139927 0.044 Uiso 1 1 calc R U
C38 C 0.9584(19) 0.0286(16) 0.1558(10) 0.036(4) Uani 1 1 d . U
C39 C 0.9019(19) -0.0495(15) 0.1123(10) 0.034(4) Uani 1 1 d . U
C40 C 0.8245(18) -0.1331(17) 0.1334(10) 0.036(4) Uani 1 1 d . U
C41 C 0.845(2) -0.1585(17) 0.1923(11) 0.040(4) Uani 1 1 d . U
H41 H 0.910561 -0.125128 0.218127 0.048 Uiso 1 1 calc R U
C42 C 0.7722(19) -0.2344(18) 0.2193(12) 0.045(4) Uani 1 1 d . U
H42 H 0.787906 -0.249056 0.262500 0.054 Uiso 1 1 calc R U
C43 C 0.677(2) -0.2873(18) 0.1812(12) 0.042(4) Uani 1 1 d . U
C44 C 0.654(2) -0.2571(19) 0.1199(12) 0.043(4) Uani 1 1 d . U
H44 H 0.588728 -0.289776 0.093355 0.052 Uiso 1 1 calc R U
C45 C 0.7239(19) -0.1801(18) 0.0962(12) 0.045(4) Uani 1 1 d . U
H45 H 0.703713 -0.158501 0.054100 0.054 Uiso 1 1 calc R U
C46 C 0.609(2) -0.3764(18) 0.2108(13) 0.044(4) Uani 1 1 d . U
C47 C 1.0845(19) 0.0219(17) 0.1747(10) 0.038(4) Uani 1 1 d . U
C48 C 1.3134(18) 0.0616(17) 0.2139(10) 0.037(4) Uani 1 1 d . U
C49 C 1.4186(19) 0.1113(19) 0.2407(11) 0.044(4) Uani 1 1 d . U
H49 H 1.419725 0.177514 0.263378 0.052 Uiso 1 1 calc R U
C50 C 1.529(2) 0.054(2) 0.2316(12) 0.054(5) Uani 1 1 d . U
H50 H 1.605726 0.081451 0.249428 0.065 Uiso 1 1 calc R U
C51 C 1.521(2) -0.044(2) 0.1960(13) 0.058(5) Uani 1 1 d . U
H51 H 1.592394 -0.079579 0.188854 0.070 Uiso 1 1 calc R U
C52 C 1.416(2) -0.086(2) 0.1728(12) 0.051(5) Uani 1 1 d . U
H52 H 1.412237 -0.152942 0.150765 0.061 Uiso 1 1 calc R U
C53 C 1.310(2) -0.0326(18) 0.1802(12) 0.047(4) Uani 1 1 d . U
C54 C 0.927(2) -0.0452(16) 0.0519(10) 0.037(4) Uani 1 1 d . U
C55 C 1.026(2) 0.0119(19) -0.0419(11) 0.048(4) Uani 1 1 d . U
C56 C 1.103(2) 0.0545(19) -0.0830(11) 0.049(4) Uani 1 1 d . U
H56 H 1.151459 0.116659 -0.071377 0.058 Uiso 1 1 calc R U
C57 C 1.105(2) 0.004(2) -0.1397(12) 0.056(5) Uani 1 1 d . U
H57 H 1.149417 0.036084 -0.168716 0.067 Uiso 1 1 calc R U
C58 C 1.043(2) -0.094(2) -0.1546(11) 0.052(5) Uani 1 1 d . U
H58 H 1.049536 -0.128856 -0.192891 0.063 Uiso 1 1 calc R U
C59 C 0.974(2) -0.142(2) -0.1158(10) 0.047(4) Uani 1 1 d . U
H59 H 0.932313 -0.208820 -0.126628 0.056 Uiso 1 1 calc R U
C60 C 0.9674(19) -0.0901(18) -0.0601(10) 0.040(4) 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 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Co Co 0.3494 0.9721
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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 O5 159.9(6) . .
O1 Co1 O3 91.3(6) . 1_545
O5 Co1 O3 98.9(6) . 1_545
O1 Co1 O7 83.8(6) . 1_565
O5 Co1 O7 82.9(6) . 1_565
O3 Co1 O7 168.6(6) 1_545 1_565
O1 Co1 O4 84.7(5) . 1_545
O5 Co1 O4 85.6(5) . 1_545
O3 Co1 O4 59.8(5) 1_545 1_545
O7 Co1 O4 109.4(6) 1_565 1_545
O1 Co1 S3 96.7(4) . 2_646
O5 Co1 S3 97.7(4) . 2_646
O3 Co1 S3 103.1(4) 1_545 2_646
O7 Co1 S3 87.7(5) 1_565 2_646
O4 Co1 S3 162.9(4) 1_545 2_646
O1 Co1 Co2 79.9(4) . .
O5 Co1 Co2 80.4(4) . .
O3 Co1 Co2 109.2(4) 1_545 .
O7 Co1 Co2 59.9(5) 1_565 .
O4 Co1 Co2 49.5(4) 1_545 .
S3 Co1 Co2 147.51(17) 2_646 .
O2 Co2 O6 168.3(6) . .
O2 Co2 O8 92.1(6) . 1_565
O6 Co2 O8 91.4(6) . 1_565
O2 Co2 O4 87.6(6) . 1_545
O6 Co2 O4 85.5(5) . 1_545
O8 Co2 O4 161.4(6) 1_565 1_545
O2 Co2 Co1 84.1(5) . .
O6 Co2 Co1 84.2(4) . .
O8 Co2 Co1 105.6(5) 1_565 .
O4 Co2 Co1 55.9(4) 1_545 .
C17 S1 C18 95.1(10) . .
C17 S2 C23 95.1(10) . .
C24 S3 C25 92.9(10) . .
C24 S3 Co1 105.9(8) . 2_656
C25 S3 Co1 105.8(8) . 2_656
C30 S4 C24 92.8(10) . .
C47 S5 C48 97.3(10) . .
C47 S6 C53 95.2(11) . .
C55 S7 C54 96.9(10) . .
C60 S8 C54 97.5(10) . .
C1 O1 Co1 129.3(14) . .
C1 O2 Co2 122.5(12) . .
C16 O3 Co1 99.3(14) . 1_565
C16 O4 Co2 155.2(14) . 1_565
C16 O4 Co1 81.1(12) . 1_565
Co2 O4 Co1 74.6(4) 1_565 1_565
C31 O5 Co1 125.9(13) . .
C31 O6 Co2 119.8(13) . .
C46 O7 Co1 152.3(16) . 1_545
C46 O8 Co2 93.9(14) . 1_545
O1 C1 O2 123.8(18) . .
O1 C1 C2 120(2) . .
O2 C1 C2 115.8(18) . .
C3 C2 C7 119.7(19) . .
C3 C2 C1 122(2) . .
C7 C2 C1 118(2) . .
C2 C3 C4 116(2) . .
C2 C3 H3 122.0 . .
C4 C3 H3 122.0 . .
C5 C4 C3 124(2) . .
C5 C4 H4 118.2 . .
C3 C4 H4 118.2 . .
C4 C5 C6 118.2(19) . .
C4 C5 C8 120.8(19) . .
C6 C5 C8 121(2) . .
C7 C6 C5 122(2) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C2 120(2) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C17 C8 C9 119.1(18) . .
C17 C8 C5 125(2) . .
C9 C8 C5 116.0(17) . .
C10 C9 C24 129.0(19) . .
C10 C9 C8 117.6(18) . .
C24 C9 C8 113.2(17) . .
C15 C10 C9 123(2) . .
C15 C10 C11 114.8(17) . .
C9 C10 C11 122.4(19) . .
C12 C11 C10 118(2) . .
C12 C11 H11 121.1 . .
C10 C11 H11 121.1 . .
C13 C12 C11 124(2) . .
C13 C12 H12 118.0 . .
C11 C12 H12 118.0 . .
C12 C13 C14 119.7(19) . .
C12 C13 C16 122(2) . .
C14 C13 C16 118(2) . .
C15 C14 C13 117(2) . .
C15 C14 H14 121.5 . .
C13 C14 H14 121.5 . .
C10 C15 C14 126(2) . .
C10 C15 H15 116.8 . .
C14 C15 H15 116.8 . .
O3 C16 O4 119.8(19) . .
O3 C16 C13 124(2) . .
O4 C16 C13 116.3(19) . .
C8 C17 S1 120.8(17) . .
C8 C17 S2 122.4(16) . .
S1 C17 S2 116.6(12) . .
C23 C18 C19 119(2) . .
C23 C18 S1 117.5(17) . .
C19 C18 S1 123.6(18) . .
C20 C19 C18 118(2) . .
C20 C19 H19 121.1 . .
C18 C19 H19 121.1 . .
C19 C20 C21 123(2) . .
C19 C20 H20 118.7 . .
C21 C20 H20 118.7 . .
C22 C21 C20 119(2) . .
C22 C21 H21 120.5 . .
C20 C21 H21 120.5 . .
C23 C22 C21 121(2) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C22 C23 C18 121(2) . .
C22 C23 S2 124.4(18) . .
C18 C23 S2 114.8(17) . .
C9 C24 S3 129.3(16) . .
C9 C24 S4 116.8(15) . .
S3 C24 S4 113.7(12) . .
C26 C25 C30 124(2) . .
C26 C25 S3 123.3(18) . .
C30 C25 S3 113.0(16) . .
C25 C26 C27 118(2) . .
C25 C26 H26 121.2 . .
C27 C26 H26 121.2 . .
C28 C27 C26 121(2) . .
C28 C27 H27 119.6 . .
C26 C27 H27 119.6 . .
C27 C28 C29 120(2) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 118(2) . .
C30 C29 H29 120.8 . .
C28 C29 H29 120.8 . .
C29 C30 C25 120(2) . .
C29 C30 S4 121.3(18) . .
C25 C30 S4 119.0(16) . .
O5 C31 O6 129.3(19) . .
O5 C31 C32 116.3(19) . .
O6 C31 C32 114.4(19) . .
C37 C32 C33 121(2) . .
C37 C32 C31 120(2) . .
C33 C32 C31 119(2) . .
C34 C33 C32 119(2) . .
C34 C33 H33 120.7 . .
C32 C33 H33 120.7 . .
C33 C34 C35 122(2) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C36 C35 C34 118.6(18) . .
C36 C35 C38 117.3(19) . .
C34 C35 C38 124.1(19) . .
C35 C36 C37 118(2) . .
C35 C36 H36 121.0 . .
C37 C36 H36 121.0 . .
C32 C37 C36 121(2) . .
C32 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C47 C38 C39 118.5(18) . .
C47 C38 C35 122.1(19) . .
C39 C38 C35 119.4(18) . .
C54 C39 C38 118.0(18) . .
C54 C39 C40 122.8(19) . .
C38 C39 C40 119.1(18) . .
C41 C40 C45 118(2) . .
C41 C40 C39 117(2) . .
C45 C40 C39 125(2) . .
C40 C41 C42 123(2) . .
C40 C41 H41 118.7 . .
C42 C41 H41 118.7 . .
C43 C42 C41 119(2) . .
C43 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
C44 C43 C42 117(2) . .
C44 C43 C46 125(2) . .
C42 C43 C46 118(2) . .
C43 C44 C45 121(2) . .
C43 C44 H44 119.4 . .
C45 C44 H44 119.4 . .
C44 C45 C40 121(2) . .
C44 C45 H45 119.4 . .
C40 C45 H45 119.4 . .
O7 C46 O8 128(2) . .
O7 C46 C43 121(2) . .
O8 C46 C43 110(2) . .
C38 C47 S5 125.3(15) . .
C38 C47 S6 120.2(16) . .
S5 C47 S6 114.4(12) . .
C53 C48 C49 124(2) . .
C53 C48 S5 114.9(17) . .
C49 C48 S5 121.4(17) . .
C48 C49 C50 115(2) . .
C48 C49 H49 122.6 . .
C50 C49 H49 122.6 . .
C51 C50 C49 120(2) . .
C51 C50 H50 120.2 . .
C49 C50 H50 120.2 . .
C52 C51 C50 121(2) . .
C52 C51 H51 119.4 . .
C50 C51 H51 119.4 . .
C51 C52 C53 121(3) . .
C51 C52 H52 119.7 . .
C53 C52 H52 119.7 . .
C48 C53 C52 120(2) . .
C48 C53 S6 117.9(17) . .
C52 C53 S6 121.8(19) . .
C39 C54 S8 126.5(15) . .
C39 C54 S7 120.5(16) . .
S8 C54 S7 113.0(12) . .
C60 C55 C56 116(2) . .
C60 C55 S7 118.1(16) . .
C56 C55 S7 125.6(19) . .
C57 C56 C55 120(2) . .
C57 C56 H56 120.2 . .
C55 C56 H56 120.2 . .
C56 C57 C58 121(2) . .
C56 C57 H57 119.7 . .
C58 C57 H57 119.7 . .
C59 C58 C57 122(2) . .
C59 C58 H58 118.8 . .
C57 C58 H58 118.8 . .
C58 C59 C60 117(2) . .
C58 C59 H59 121.4 . .
C60 C59 H59 121.4 . .
C59 C60 C55 124(2) . .
C59 C60 S8 122.5(17) . .
C55 C60 S8 113.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.968(12) .
Co1 O5 1.996(13) .
Co1 O3 2.010(14) 1_545
Co1 O7 2.142(15) 1_565
Co1 O4 2.391(14) 1_545
Co1 S3 2.506(7) 2_646
Co1 Co2 2.786(4) .
Co2 O2 1.958(13) .
Co2 O6 2.002(13) .
Co2 O8 2.121(15) 1_565
Co2 O4 2.198(14) 1_545
S1 C17 1.73(2) .
S1 C18 1.73(2) .
S2 C17 1.74(2) .
S2 C23 1.75(2) .
S3 C24 1.72(2) .
S3 C25 1.83(2) .
S4 C30 1.74(2) .
S4 C24 1.78(2) .
S5 C47 1.74(2) .
S5 C48 1.76(2) .
S6 C47 1.75(2) .
S6 C53 1.77(2) .
S7 C55 1.68(2) .
S7 C54 1.76(2) .
S8 C60 1.74(2) .
S8 C54 1.75(2) .
O1 C1 1.22(2) .
O2 C1 1.32(3) .
O3 C16 1.26(3) .
O4 C16 1.30(3) .
O5 C31 1.22(2) .
O6 C31 1.27(3) .
O7 C46 1.19(3) .
O8 C46 1.35(3) .
C1 C2 1.47(3) .
C2 C3 1.42(3) .
C2 C7 1.42(3) .
C3 C4 1.43(3) .
C3 H3 0.9500 .
C4 C5 1.35(3) .
C4 H4 0.9500 .
C5 C6 1.41(3) .
C5 C8 1.50(3) .
C6 C7 1.34(3) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C17 1.35(3) .
C8 C9 1.50(3) .
C9 C10 1.42(3) .
C9 C24 1.45(3) .
C10 C15 1.34(3) .
C10 C11 1.49(3) .
C11 C12 1.38(3) .
C11 H11 0.9500 .
C12 C13 1.33(3) .
C12 H12 0.9500 .
C13 C14 1.41(3) .
C13 C16 1.49(3) .
C14 C15 1.39(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C18 C23 1.41(3) .
C18 C19 1.46(3) .
C19 C20 1.32(3) .
C19 H19 0.9500 .
C20 C21 1.41(3) .
C20 H20 0.9500 .
C21 C22 1.38(3) .
C21 H21 0.9500 .
C22 C23 1.33(3) .
C22 H22 0.9500 .
C25 C26 1.34(3) .
C25 C30 1.36(3) .
C26 C27 1.37(3) .
C26 H26 0.9500 .
C27 C28 1.37(3) .
C27 H27 0.9500 .
C28 C29 1.40(3) .
C28 H28 0.9500 .
C29 C30 1.35(3) .
C29 H29 0.9500 .
C31 C32 1.54(3) .
C32 C37 1.35(3) .
C32 C33 1.39(3) .
C33 C34 1.38(3) .
C33 H33 0.9500 .
C34 C35 1.41(3) .
C34 H34 0.9500 .
C35 C36 1.39(3) .
C35 C38 1.45(3) .
C36 C37 1.45(3) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C47 1.42(3) .
C38 C39 1.42(3) .
C39 C54 1.39(3) .
C39 C40 1.47(3) .
C40 C41 1.31(3) .
C40 C45 1.41(3) .
C41 C42 1.43(3) .
C41 H41 0.9500 .
C42 C43 1.41(3) .
C42 H42 0.9500 .
C43 C44 1.37(3) .
C43 C46 1.53(3) .
C44 C45 1.38(3) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C48 C53 1.37(3) .
C48 C49 1.38(3) .
C49 C50 1.47(3) .
C49 H49 0.9500 .
C50 C51 1.42(4) .
C50 H50 0.9500 .
C51 C52 1.32(3) .
C51 H51 0.9500 .
C52 C53 1.39(3) .
C52 H52 0.9500 .
C55 C60 1.44(3) .
C55 C56 1.44(3) .
C56 C57 1.39(3) .
C56 H56 0.9500 .
C57 C58 1.41(3) .
C57 H57 0.9500 .
C58 C59 1.37(3) .
C58 H58 0.9500 .
C59 C60 1.39(3) .
C59 H59 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Co1 O1 C1 O2 -8(3) .
Co1 O1 C1 C2 173.4(13) .
Co2 O2 C1 O1 7(3) .
Co2 O2 C1 C2 -174.5(13) .
O1 C1 C2 C3 160(2) .
O2 C1 C2 C3 -19(3) .
O1 C1 C2 C7 -21(3) .
O2 C1 C2 C7 160.5(19) .
C7 C2 C3 C4 2(3) .
C1 C2 C3 C4 -178.9(18) .
C2 C3 C4 C5 0(3) .
C3 C4 C5 C6 -2(3) .
C3 C4 C5 C8 179.6(18) .
C4 C5 C6 C7 3(3) .
C8 C5 C6 C7 -178.3(19) .
C5 C6 C7 C2 -2(3) .
C3 C2 C7 C6 0(3) .
C1 C2 C7 C6 -180.0(19) .
C4 C5 C8 C17 42(3) .
C6 C5 C8 C17 -137(2) .
C4 C5 C8 C9 -136(2) .
C6 C5 C8 C9 45(3) .
C17 C8 C9 C10 -102(2) .
C5 C8 C9 C10 76(2) .
C17 C8 C9 C24 73(2) .
C5 C8 C9 C24 -109(2) .
C24 C9 C10 C15 -161(2) .
C8 C9 C10 C15 13(3) .
C24 C9 C10 C11 15(3) .
C8 C9 C10 C11 -170.0(17) .
C15 C10 C11 C12 -7(3) .
C9 C10 C11 C12 176.3(18) .
C10 C11 C12 C13 7(3) .
C11 C12 C13 C14 -4(3) .
C11 C12 C13 C16 -176.5(19) .
C12 C13 C14 C15 1(3) .
C16 C13 C14 C15 173.9(17) .
C9 C10 C15 C14 -178.4(19) .
C11 C10 C15 C14 5(3) .
C13 C14 C15 C10 -2(3) .
Co1 O3 C16 O4 2(2) 1_565
Co1 O3 C16 C13 -178.7(16) 1_565
Co2 O4 C16 O3 -13(4) 1_565
Co1 O4 C16 O3 -1.6(16) 1_565
Co2 O4 C16 C13 167(2) 1_565
Co1 O4 C16 C13 178.9(16) 1_565
C12 C13 C16 O3 7(3) .
C14 C13 C16 O3 -166.3(19) .
C12 C13 C16 O4 -173.9(19) .
C14 C13 C16 O4 13(3) .
C9 C8 C17 S1 3(3) .
C5 C8 C17 S1 -174.9(16) .
C9 C8 C17 S2 -170.8(15) .
C5 C8 C17 S2 12(3) .
C18 S1 C17 C8 -167(2) .
C18 S1 C17 S2 6.3(15) .
C23 S2 C17 C8 164(2) .
C23 S2 C17 S1 -9.2(15) .
C17 S1 C18 C23 0(2) .
C17 S1 C18 C19 174(2) .
C23 C18 C19 C20 -1(4) .
S1 C18 C19 C20 -174(2) .
C18 C19 C20 C21 0(4) .
C19 C20 C21 C22 -2(4) .
C20 C21 C22 C23 3(4) .
C21 C22 C23 C18 -4(4) .
C21 C22 C23 S2 179.4(19) .
C19 C18 C23 C22 2(4) .
S1 C18 C23 C22 176(2) .
C19 C18 C23 S2 179.5(18) .
S1 C18 C23 S2 -7(3) .
C17 S2 C23 C22 -174(2) .
C17 S2 C23 C18 9(2) .
C10 C9 C24 S3 3(3) .
C8 C9 C24 S3 -172.4(16) .
C10 C9 C24 S4 -172.6(17) .
C8 C9 C24 S4 13(2) .
C25 S3 C24 C9 156(2) .
Co1 S3 C24 C9 -97(2) 2_656
C25 S3 C24 S4 -29.1(14) .
Co1 S3 C24 S4 78.3(12) 2_656
C30 S4 C24 C9 -157.3(18) .
C30 S4 C24 S3 26.9(14) .
C24 S3 C25 C26 -162(2) .
Co1 S3 C25 C26 91(2) 2_656
C24 S3 C25 C30 21(2) .
Co1 S3 C25 C30 -86.5(18) 2_656
C30 C25 C26 C27 0(4) .
S3 C25 C26 C27 -177.1(19) .
C25 C26 C27 C28 -1(4) .
C26 C27 C28 C29 1(4) .
C27 C28 C29 C30 -1(4) .
C28 C29 C30 C25 0(4) .
C28 C29 C30 S4 -176.4(19) .
C26 C25 C30 C29 0(4) .
S3 C25 C30 C29 177.6(19) .
C26 C25 C30 S4 177(2) .
S3 C25 C30 S4 -6(3) .
C24 S4 C30 C29 165(2) .
C24 S4 C30 C25 -12(2) .
Co1 O5 C31 O6 0(3) .
Co1 O5 C31 C32 177.5(12) .
Co2 O6 C31 O5 6(3) .
Co2 O6 C31 C32 -171.9(12) .
O5 C31 C32 C37 -167.0(19) .
O6 C31 C32 C37 11(3) .
O5 C31 C32 C33 19(3) .
O6 C31 C32 C33 -162.6(19) .
C37 C32 C33 C34 6(3) .
C31 C32 C33 C34 179.0(18) .
C32 C33 C34 C35 -3(3) .
C33 C34 C35 C36 0(3) .
C33 C34 C35 C38 -179(2) .
C34 C35 C36 C37 1(3) .
C38 C35 C36 C37 179.9(17) .
C33 C32 C37 C36 -5(3) .
C31 C32 C37 C36 -178.4(17) .
C35 C36 C37 C32 2(3) .
C36 C35 C38 C47 145(2) .
C34 C35 C38 C47 -37(3) .
C36 C35 C38 C39 -38(3) .
C34 C35 C38 C39 141(2) .
C47 C38 C39 C54 -68(3) .
C35 C38 C39 C54 114(2) .
C47 C38 C39 C40 109(2) .
C35 C38 C39 C40 -68(3) .
C54 C39 C40 C41 153(2) .
C38 C39 C40 C41 -25(3) .
C54 C39 C40 C45 -34(3) .
C38 C39 C40 C45 149(2) .
C45 C40 C41 C42 2(3) .
C39 C40 C41 C42 176.7(19) .
C40 C41 C42 C43 2(3) .
C41 C42 C43 C44 -4(3) .
C41 C42 C43 C46 174.0(18) .
C42 C43 C44 C45 2(3) .
C46 C43 C44 C45 -176(2) .
C43 C44 C45 C40 3(3) .
C41 C40 C45 C44 -5(3) .
C39 C40 C45 C44 -178.7(19) .
Co1 O7 C46 O8 13(5) 1_545
Co1 O7 C46 C43 -177.5(19) 1_545
Co2 O8 C46 O7 -5(3) 1_545
Co2 O8 C46 C43 -175.3(14) 1_545
C44 C43 C46 O7 179(2) .
C42 C43 C46 O7 1(3) .
C44 C43 C46 O8 -10(3) .
C42 C43 C46 O8 171.5(18) .
C39 C38 C47 S5 173.0(16) .
C35 C38 C47 S5 -10(3) .
C39 C38 C47 S6 -4(3) .
C35 C38 C47 S6 173.2(16) .
C48 S5 C47 C38 -172.5(19) .
C48 S5 C47 S6 4.7(14) .
C53 S6 C47 C38 172.7(18) .
C53 S6 C47 S5 -4.7(14) .
C47 S5 C48 C53 -2.7(19) .
C47 S5 C48 C49 177.1(19) .
C53 C48 C49 C50 -1(3) .
S5 C48 C49 C50 179.0(16) .
C48 C49 C50 C51 1(3) .
C49 C50 C51 C52 -2(4) .
C50 C51 C52 C53 3(4) .
C49 C48 C53 C52 2(4) .
S5 C48 C53 C52 -178.4(18) .
C49 C48 C53 S6 180.0(18) .
S5 C48 C53 S6 0(2) .
C51 C52 C53 C48 -3(4) .
C51 C52 C53 S6 179(2) .
C47 S6 C53 C48 3(2) .
C47 S6 C53 C52 -179(2) .
C38 C39 C54 S8 173.8(17) .
C40 C39 C54 S8 -4(3) .
C38 C39 C54 S7 -7(3) .
C40 C39 C54 S7 175.4(16) .
C60 S8 C54 C39 -170(2) .
C60 S8 C54 S7 10.9(15) .
C55 S7 C54 C39 172.1(19) .
C55 S7 C54 S8 -8.6(15) .
C54 S7 C55 C60 2(2) .
C54 S7 C55 C56 -170(2) .
C60 C55 C56 C57 8(4) .
S7 C55 C56 C57 -180(2) .
C55 C56 C57 C58 -7(4) .
C56 C57 C58 C59 3(4) .
C57 C58 C59 C60 0(4) .
C58 C59 C60 C55 2(4) .
C58 C59 C60 S8 177.9(18) .
C56 C55 C60 C59 -5(3) .
S7 C55 C60 C59 -178.5(19) .
C56 C55 C60 S8 178.1(18) .
S7 C55 C60 S8 5(3) .
C54 S8 C60 C59 174(2) .
C54 S8 C60 C55 -9.6(19) .
