#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315789.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_4315789
loop_
_publ_author_name
'Yuguang Li'
'Qibai Jiang'
'Yizhi Li'
'Xujie Shen'
'Hong Yan'
'Vladimir I. Bregadze'
_publ_contact_author_email       hyan1965@nju.edu.cn
_publ_contact_author_name        'Hong Yan'
_publ_section_title
;
 Ligand-to-Metal Ratio Controlled Assembly of Cobalt Complexes Containing
 ortho-Carborane Thiolato and Butyl Thiolato Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5584
_journal_page_last               5590
_journal_paper_doi               10.1021/ic100497h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'2(C32 H66 B10 Co3 S6), 2(C4 H20 B20 Co S4), H2 O '
_chemical_formula_sum            'C72 H174 B60 Co8 O S20'
_chemical_formula_weight         2817.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.228(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4526(19)
_cell_length_b                   28.730(4)
_cell_length_c                   20.179(3)
_cell_measurement_reflns_used    1985
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.22
_cell_volume                     7055.5(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38384
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2900
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         13755
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.05P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                9684
_reflns_number_total             13755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100497h_si_001_5.cif
_cod_data_source_block           complex-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        7055.3(18)
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4315789
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B3 B 0.8779(4) 0.76842(15) 0.5583(2) 0.0403(10) Uani 1 1 d . . .
H3 H 0.7931 0.7565 0.5393 0.048 Uiso 1 1 calc R . .
B4 B 0.9617(4) 0.78650(18) 0.5021(2) 0.0456(11) Uani 1 1 d . . .
H4 H 0.9316 0.7850 0.4468 0.055 Uiso 1 1 calc R . .
B5 B 1.0468(4) 0.83365(16) 0.5504(2) 0.0456(11) Uani 1 1 d . . .
H5 H 1.0663 0.8645 0.5228 0.055 Uiso 1 1 calc R . .
B6 B 1.0326(3) 0.84035(15) 0.6330(2) 0.0389(9) Uani 1 1 d . . .
H6 H 1.0427 0.8734 0.6613 0.047 Uiso 1 1 calc R . .
B7 B 1.0679(4) 0.78616(16) 0.6721(2) 0.0458(11) Uani 1 1 d . . .
H7 H 1.1007 0.7833 0.7270 0.055 Uiso 1 1 calc R . .
B8 B 0.9736(4) 0.74367(16) 0.6313(2) 0.0466(11) Uani 1 1 d . . .
H8 H 0.9446 0.7150 0.6591 0.056 Uiso 1 1 calc R . .
B9 B 1.0028(4) 0.74030(17) 0.5549(2) 0.0479(11) Uani 1 1 d . . .
H9 H 0.9955 0.7055 0.5317 0.057 Uiso 1 1 calc R . .
B10 B 1.1030(4) 0.77517(17) 0.5430(2) 0.0469(11) Uani 1 1 d . . .
H10 H 1.1614 0.7669 0.5107 0.056 Uiso 1 1 calc R . .
B11 B 1.1470(4) 0.80955(17) 0.6209(2) 0.0472(11) Uani 1 1 d . . .
H11 H 1.2301 0.8237 0.6392 0.057 Uiso 1 1 calc R . .
B12 B 1.1169(4) 0.74769(17) 0.6183(2) 0.0503(12) Uani 1 1 d . . .
H12 H 1.1816 0.7216 0.6352 0.060 Uiso 1 1 calc R . .
B13 B 0.4320(3) 0.90438(16) 0.6149(2) 0.0427(10) Uani 1 1 d . . .
H13 H 0.4134 0.8708 0.5889 0.051 Uiso 1 1 calc R . .
B14 B 0.4315(4) 0.91420(17) 0.7040(2) 0.0477(11) Uani 1 1 d . . .
H14 H 0.4130 0.8852 0.7353 0.057 Uiso 1 1 calc R . .
B15 B 0.5172(4) 0.95658(17) 0.7377(2) 0.0460(11) Uani 1 1 d . . .
H15 H 0.5525 0.9557 0.7925 0.055 Uiso 1 1 calc R . .
B16 B 0.5917(4) 0.97260(15) 0.6752(2) 0.0395(10) Uani 1 1 d . . .
H16 H 0.6786 0.9830 0.6874 0.047 Uiso 1 1 calc R . .
B17 B 0.5013(4) 0.99628(15) 0.6074(2) 0.0398(9) Uani 1 1 d . . .
H17 H 0.5307 1.0228 0.5762 0.048 Uiso 1 1 calc R . .
B18 B 0.3979(4) 0.95448(16) 0.5671(2) 0.0439(10) Uani 1 1 d . . .
H18 H 0.3592 0.9544 0.5128 0.053 Uiso 1 1 calc R . .
B19 B 0.3307(4) 0.93875(16) 0.6362(2) 0.0453(10) Uani 1 1 d . . .
H19 H 0.2446 0.9271 0.6268 0.054 Uiso 1 1 calc R . .
B20 B 0.3861(4) 0.97573(17) 0.7130(2) 0.0478(11) Uani 1 1 d . . .
H20 H 0.3373 0.9885 0.7487 0.057 Uiso 1 1 calc R . .
B21 B 0.4905(4) 1.01020(17) 0.6922(2) 0.0458(11) Uani 1 1 d . . .
H21 H 0.5092 1.0448 0.7149 0.055 Uiso 1 1 calc R . .
B22 B 0.3703(4) 0.99764(16) 0.6253(2) 0.0416(10) Uani 1 1 d . . .
H22 H 0.3092 1.0245 0.6051 0.050 Uiso 1 1 calc R . .
B23 B 0.1079(4) 1.04231(16) 0.1549(2) 0.0457(11) Uani 1 1 d . . .
H23 H 0.1963 1.0359 0.1598 0.055 Uiso 1 1 calc R . .
B24 B 0.0459(4) 1.06753(15) 0.2228(2) 0.0411(10) Uani 1 1 d . . .
H24 H 0.0986 1.0767 0.2720 0.049 Uiso 1 1 calc R . .
B25 B -0.0913(4) 1.04453(15) 0.2147(2) 0.0406(10) Uani 1 1 d . . .
H25 H -0.1236 1.0394 0.2609 0.049 Uiso 1 1 calc R . .
B26 B -0.1196(4) 1.00534(15) 0.1469(2) 0.0419(10) Uani 1 1 d . . .
H26 H -0.1725 0.9750 0.1491 0.050 Uiso 1 1 calc R . .
B27 B -0.1162(4) 1.03708(14) 0.0680(2) 0.0402(10) Uani 1 1 d . . .
H27 H -0.1641 1.0272 0.0177 0.048 Uiso 1 1 calc R . .
B28 B 0.0158(4) 1.06065(19) 0.0759(3) 0.0541(12) Uani 1 1 d . . .
H28 H 0.0510 1.0653 0.0307 0.065 Uiso 1 1 calc R . .
B29 B 0.0415(4) 1.09986(17) 0.1459(2) 0.0479(11) Uani 1 1 d . . .
H29 H 0.0926 1.1312 0.1470 0.057 Uiso 1 1 calc R . .
B30 B -0.0814(4) 1.10054(16) 0.1819(2) 0.0454(10) Uani 1 1 d . . .
H30 H -0.1111 1.1312 0.2054 0.055 Uiso 1 1 calc R . .
B31 B -0.1769(4) 1.06144(16) 0.1340(2) 0.0425(10) Uani 1 1 d . . .
H31 H -0.2662 1.0668 0.1258 0.051 Uiso 1 1 calc R . .
B32 B -0.0887(4) 1.09794(15) 0.0921(2) 0.0443(10) Uani 1 1 d . . .
H32 H -0.1194 1.1274 0.0587 0.053 Uiso 1 1 calc R . .
C1 C 0.9223(3) 0.82620(13) 0.56169(18) 0.0397(8) Uani 1 1 d . . .
C2 C 0.9325(3) 0.80042(12) 0.63340(16) 0.0354(8) Uani 1 1 d . . .
C3 C 0.5487(3) 0.91879(13) 0.68280(18) 0.0407(9) Uani 1 1 d . . .
C4 C 0.5294(3) 0.93823(12) 0.60454(17) 0.0362(8) Uani 1 1 d . . .
C5 C 0.0124(3) 1.01065(13) 0.1919(2) 0.0435(9) Uani 1 1 d . . .
C6 C -0.0090(3) 1.00478(14) 0.11286(19) 0.0465(9) Uani 1 1 d . . .
H6A H 0.0123 0.9765 0.0940 0.056 Uiso 1 1 d R . .
C7 C -0.0356(3) 0.80729(14) 0.0115(2) 0.0455(9) Uani 1 1 d . . .
H7A H -0.0555 0.8309 -0.0240 0.055 Uiso 1 1 calc R . .
C8 C 0.0620(3) 0.79339(15) 0.0399(2) 0.0476(9) Uani 1 1 d . . .
H8A H 0.1292 0.8060 0.0289 0.057 Uiso 1 1 calc R . .
C9 C 0.0617(3) 0.75834(14) 0.0905(2) 0.0463(9) Uani 1 1 d . . .
H9A H 0.1250 0.7410 0.1160 0.056 Uiso 1 1 calc R . .
C10 C -0.0531(3) 0.75030(14) 0.0900(2) 0.0466(9) Uani 1 1 d . . .
H10A H -0.0861 0.7267 0.1145 0.056 Uiso 1 1 calc R . .
C11 C -0.1051(3) 0.78310(13) 0.04342(19) 0.0419(9) Uani 1 1 d . . .
H11A H -0.1850 0.7873 0.0324 0.050 Uiso 1 1 calc R . .
C12 C -0.0549(3) 0.99472(14) 0.40251(19) 0.0453(9) Uani 1 1 d . . .
H12A H -0.1338 1.0014 0.3902 0.054 Uiso 1 1 calc R . .
C13 C -0.0088(3) 0.95711(14) 0.44116(18) 0.0452(9) Uani 1 1 d . . .
H13A H -0.0492 0.9336 0.4612 0.054 Uiso 1 1 calc R . .
C14 C 0.0975(3) 0.95933(15) 0.4488(2) 0.0500(10) Uani 1 1 d . . .
H14A H 0.1505 0.9377 0.4756 0.060 Uiso 1 1 calc R . .
C15 C 0.1233(3) 0.99668(14) 0.4125(2) 0.0451(9) Uani 1 1 d . . .
H15A H 0.1979 1.0065 0.4107 0.054 Uiso 1 1 calc R . .
C16 C 0.0254(3) 1.02177(14) 0.3844(2) 0.0453(9) Uani 1 1 d . . .
H16A H 0.0175 1.0513 0.3595 0.054 Uiso 1 1 calc R . .
C17 C -0.1699(3) 0.87964(16) 0.3301(2) 0.0493(10) Uani 1 1 d . . .
H17A H -0.1227 0.8524 0.3369 0.059 Uiso 1 1 calc R . .
H17B H -0.1697 0.8931 0.3742 0.059 Uiso 1 1 calc R . .
C18 C -0.2886(3) 0.86488(15) 0.29592(19) 0.0478(10) Uani 1 1 d . . .
H18A H -0.3349 0.8924 0.2889 0.057 Uiso 1 1 calc R . .
H18B H -0.2880 0.8517 0.2517 0.057 Uiso 1 1 calc R . .
C19 C -0.3385(4) 0.82961(15) 0.3368(2) 0.0513(10) Uani 1 1 d . . .
H19A H -0.4100 0.8208 0.3103 0.062 Uiso 1 1 calc R . .
H19B H -0.3506 0.8451 0.3774 0.062 Uiso 1 1 calc R . .
C20 C -0.2727(3) 0.78418(14) 0.3592(2) 0.0471(10) Uani 1 1 d . . .
H20A H -0.2093 0.7832 0.3392 0.071 Uiso 1 1 calc R . .
H20C H -0.3186 0.7577 0.3444 0.071 Uiso 1 1 calc R . .
H20B H -0.2498 0.7837 0.4077 0.071 Uiso 1 1 calc R . .
C21 C -0.2240(3) 0.87877(13) 0.11896(17) 0.0373(8) Uani 1 1 d . . .
H21A H -0.2333 0.8495 0.1411 0.045 Uiso 1 1 calc R . .
H21B H -0.2534 0.9038 0.1421 0.045 Uiso 1 1 calc R . .
C22 C -0.2781(3) 0.87733(13) 0.04664(18) 0.0435(9) Uani 1 1 d . . .
H22A H -0.3495 0.8629 0.0428 0.052 Uiso 1 1 calc R . .
H22B H -0.2351 0.8573 0.0235 0.052 Uiso 1 1 calc R . .
C23 C -0.2944(3) 0.92347(16) 0.0095(2) 0.0497(10) Uani 1 1 d . . .
H23A H -0.2255 0.9317 -0.0027 0.060 Uiso 1 1 calc R . .
H23B H -0.3090 0.9469 0.0410 0.060 Uiso 1 1 calc R . .
C24 C -0.3852(3) 0.92670(16) -0.0547(2) 0.0594(12) Uani 1 1 d . . .
H24A H -0.4229 0.8974 -0.0625 0.089 Uiso 1 1 calc R . .
H24B H -0.3533 0.9340 -0.0928 0.089 Uiso 1 1 calc R . .
H24C H -0.4363 0.9507 -0.0492 0.089 Uiso 1 1 calc R . .
C25 C 0.2145(3) 0.89240(13) 0.1319(2) 0.0433(9) Uani 1 1 d . . .
H25A H 0.1736 0.8946 0.0854 0.052 Uiso 1 1 calc R . .
H25B H 0.2210 0.9235 0.1511 0.052 Uiso 1 1 calc R . .
C26 C 0.3275(4) 0.87324(15) 0.1328(2) 0.0522(10) Uani 1 1 d . . .
H26A H 0.3349 0.8431 0.1551 0.063 Uiso 1 1 calc R . .
H26B H 0.3821 0.8939 0.1589 0.063 Uiso 1 1 calc R . .
H27A H 0.2835 0.8778 0.0285 0.063 Uiso 1 1 d R . .
H27B H 0.3609 0.8353 0.0527 0.063 Uiso 1 1 d R . .
C27 C 0.3495(4) 0.86786(16) 0.0612(2) 0.0570(12) Uani 1 1 d . . .
C28 C 0.4470(3) 0.89590(14) 0.04962(19) 0.0476(10) Uani 1 1 d . . .
H28A H 0.5085 0.8909 0.0866 0.057 Uiso 1 1 calc R . .
H28C H 0.4284 0.9284 0.0469 0.057 Uiso 1 1 calc R . .
H28B H 0.4660 0.8862 0.0080 0.057 Uiso 1 1 calc R . .
C29 C 0.0268(4) 0.77195(14) 0.2739(2) 0.0479(10) Uani 1 1 d . . .
H29A H 0.0906 0.7647 0.2553 0.057 Uiso 1 1 calc R . .
H29B H 0.0535 0.7863 0.3178 0.057 Uiso 1 1 calc R . .
C30 C -0.0277(4) 0.72638(15) 0.2855(2) 0.0575(12) Uani 1 1 d . . .
H30A H -0.1053 0.7321 0.2826 0.069 Uiso 1 1 calc R . .
H30B H -0.0213 0.7051 0.2492 0.069 Uiso 1 1 calc R . .
C31 C 0.0185(3) 0.70309(15) 0.35207(19) 0.0489(10) Uani 1 1 d . . .
H31A H 0.0651 0.6772 0.3456 0.059 Uiso 1 1 d R . .
H31B H 0.0639 0.7257 0.3810 0.059 Uiso 1 1 d R . .
H32A H -0.1215 0.7105 0.3912 0.059 Uiso 1 1 d R . .
H32C H -0.1117 0.6606 0.3618 0.059 Uiso 1 1 d R . .
H32B H -0.0389 0.6744 0.4322 0.059 Uiso 1 1 d R . .
C32 C -0.0700(4) 0.68613(15) 0.3900(2) 0.0496(10) Uani 1 1 d . . .
C33 C 0.2494(3) 0.89086(12) 0.34728(19) 0.0405(8) Uani 1 1 d . . .
H33A H 0.2687 0.8866 0.3036 0.049 Uiso 1 1 calc R . .
H33B H 0.2682 0.9226 0.3617 0.049 Uiso 1 1 calc R . .
C34 C 0.3190(3) 0.85790(14) 0.39797(19) 0.0453(9) Uani 1 1 d . . .
H34A H 0.2698 0.8375 0.4158 0.054 Uiso 1 1 calc R . .
H34B H 0.3587 0.8763 0.4356 0.054 Uiso 1 1 calc R . .
C35 C 0.4036(3) 0.82698(15) 0.3715(2) 0.0500(10) Uani 1 1 d . . .
H35A H 0.3697 0.8130 0.3283 0.060 Uiso 1 1 calc R . .
H35B H 0.4657 0.8455 0.3653 0.060 Uiso 1 1 calc R . .
C36 C 0.4403(3) 0.79001(16) 0.4236(2) 0.0521(10) Uani 1 1 d . . .
H36A H 0.3846 0.7852 0.4493 0.078 Uiso 1 1 calc R . .
H36B H 0.5073 0.7996 0.4535 0.078 Uiso 1 1 calc R . .
H36C H 0.4526 0.7615 0.4015 0.078 Uiso 1 1 calc R . .
Co1 Co 0.73174(5) 0.86845(2) 0.61856(3) 0.04771(14) Uani 1 1 d . . .
Co2 Co -0.00537(4) 0.817769(18) 0.11971(3) 0.04237(13) Uani 1 1 d . . .
Co3 Co 0.01083(4) 0.888211(18) 0.22856(3) 0.03982(13) Uani 1 1 d . . .
Co4 Co 0.02948(4) 0.953175(18) 0.34640(3) 0.04215(13) Uani 1 1 d . . .
O1 O 0.7743(5) 0.7641(2) 0.8077(3) 0.0601(16) Uani 0.50 1 d P . .
H1A H 0.7521 0.7582 0.8439 0.072 Uiso 0.50 1 d PR . .
H1B H 0.8306 0.7816 0.8168 0.072 Uiso 0.50 1 d PR . .
S1 S 0.82258(9) 0.86770(4) 0.53813(5) 0.0482(2) Uani 1 1 d . . .
S2 S 0.83141(8) 0.81605(3) 0.67914(5) 0.0400(2) Uani 1 1 d . . .
S3 S 0.64950(8) 0.87306(4) 0.70254(5) 0.0472(2) Uani 1 1 d . . .
S4 S 0.62543(8) 0.91842(3) 0.55590(5) 0.0400(2) Uani 1 1 d . . .
S5 S 0.08184(8) 0.96381(3) 0.24612(5) 0.0432(2) Uani 1 1 d . . .
S6 S -0.11747(8) 0.92145(3) 0.27833(5) 0.0413(2) Uani 1 1 d . . .
S7 S 0.10267(9) 0.88382(4) 0.33648(5) 0.0477(2) Uani 1 1 d . . .
S8 S 0.14092(8) 0.85544(3) 0.17994(5) 0.0435(2) Uani 1 1 d . . .
S9 S -0.05384(8) 0.81488(4) 0.21932(5) 0.0440(2) Uani 1 1 d . . .
S10 S -0.08028(8) 0.88894(3) 0.11786(5) 0.0423(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 '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'
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
C1 B3 B9 99.4(3) . . ?
C1 B3 B4 61.5(2) . . ?
B9 B3 B4 57.8(3) . . ?
C1 B3 C2 54.2(2) . . ?
B9 B3 C2 95.1(3) . . ?
B4 B3 C2 102.9(3) . . ?
C1 B3 B8 101.0(3) . . ?
B9 B3 B8 54.9(2) . . ?
B4 B3 B8 104.9(3) . . ?
C2 B3 B8 56.6(2) . . ?
C1 B3 H3 125.7 . . ?
B9 B3 H3 129.3 . . ?
B4 B3 H3 121.4 . . ?
C2 B3 H3 128.5 . . ?
B8 B3 H3 124.9 . . ?
B9 B4 B3 60.9(3) . . ?
B9 B4 C1 99.4(3) . . ?
B3 B4 C1 58.5(2) . . ?
B9 B4 B10 56.1(3) . . ?
B3 B4 B10 107.7(3) . . ?
C1 B4 B10 100.8(3) . . ?
B9 B4 B5 100.2(3) . . ?
B3 B4 B5 103.0(3) . . ?
C1 B4 B5 52.8(2) . . ?
B10 B4 B5 60.1(3) . . ?
B9 B4 H4 126.5 . . ?
B3 B4 H4 121.1 . . ?
C1 B4 H4 128.3 . . ?
B10 B4 H4 123.1 . . ?
B5 B4 H4 126.4 . . ?
C1 B5 B6 65.4(3) . . ?
C1 B5 B11 110.9(3) . . ?
B6 B5 B11 58.7(2) . . ?
C1 B5 B10 106.3(3) . . ?
B6 B5 B10 107.5(3) . . ?
B11 B5 B10 60.4(2) . . ?
C1 B5 B4 61.6(3) . . ?
B6 B5 B4 115.1(3) . . ?
B11 B5 B4 110.6(3) . . ?
B10 B5 B4 58.4(3) . . ?
C1 B5 H5 119.6 . . ?
B6 B5 H5 118.6 . . ?
B11 B5 H5 121.0 . . ?
B10 B5 H5 124.5 . . ?
B4 B5 H5 118.8 . . ?
C2 B6 B5 98.9(3) . . ?
C2 B6 B11 106.4(3) . . ?
B5 B6 B11 63.4(3) . . ?
C2 B6 B7 60.9(2) . . ?
B5 B6 B7 105.5(3) . . ?
B11 B6 B7 58.5(3) . . ?
C2 B6 C1 54.4(2) . . ?
B5 B6 C1 54.8(2) . . ?
B11 B6 C1 106.3(3) . . ?
B7 B6 C1 103.5(3) . . ?
C2 B6 H6 125.8 . . ?
B5 B6 H6 125.0 . . ?
B11 B6 H6 120.3 . . ?
B7 B6 H6 122.7 . . ?
C1 B6 H6 126.1 . . ?
B11 B7 B12 63.4(3) . . ?
B11 B7 C2 105.2(3) . . ?
B12 B7 C2 107.5(3) . . ?
B11 B7 B6 60.1(3) . . ?
B12 B7 B6 111.7(3) . . ?
C2 B7 B6 57.8(2) . . ?
B11 B7 B8 113.6(3) . . ?
B12 B7 B8 63.9(3) . . ?
C2 B7 B8 58.2(2) . . ?
B6 B7 B8 108.9(3) . . ?
B11 B7 H7 120.0 . . ?
B12 B7 H7 118.4 . . ?
C2 B7 H7 125.7 . . ?
B6 B7 H7 121.5 . . ?
B8 B7 H7 119.0 . . ?
B9 B8 C2 101.7(3) . . ?
B9 B8 B7 102.5(4) . . ?
C2 B8 B7 60.3(2) . . ?
B9 B8 B3 60.6(3) . . ?
C2 B8 B3 60.2(2) . . ?
B7 B8 B3 111.1(3) . . ?
B9 B8 B12 57.8(3) . . ?
C2 B8 B12 104.2(3) . . ?
B7 B8 B12 57.4(3) . . ?
B3 B8 B12 110.0(3) . . ?
B9 B8 H8 126.2 . . ?
C2 B8 H8 124.6 . . ?
B7 B8 H8 122.4 . . ?
B3 B8 H8 118.3 . . ?
B12 B8 H8 123.1 . . ?
B10 B9 B8 114.8(4) . . ?
B10 B9 B4 64.9(3) . . ?
B8 B9 B4 116.0(3) . . ?
B10 B9 B12 60.2(3) . . ?
B8 B9 B12 67.0(3) . . ?
B4 B9 B12 117.4(4) . . ?
B10 B9 B3 115.2(4) . . ?
B8 B9 B3 64.5(3) . . ?
B4 B9 B3 61.3(3) . . ?
B12 B9 B3 120.8(3) . . ?
B10 B9 H9 119.0 . . ?
B8 B9 H9 115.7 . . ?
B4 B9 H9 117.0 . . ?
B12 B9 H9 114.3 . . ?
B3 B9 H9 116.0 . . ?
B9 B10 B12 61.5(3) . . ?
B9 B10 B4 59.0(3) . . ?
B12 B10 B4 113.5(3) . . ?
B9 B10 B5 103.3(3) . . ?
B12 B10 B5 108.8(3) . . ?
B4 B10 B5 61.5(3) . . ?
B9 B10 B11 107.3(3) . . ?
B12 B10 B11 61.7(3) . . ?
B4 B10 B11 112.2(3) . . ?
B5 B10 B11 59.3(2) . . ?
B9 B10 H10 124.6 . . ?
B12 B10 H10 118.5 . . ?
B4 B10 H10 118.1 . . ?
B5 B10 H10 123.9 . . ?
B11 B10 H10 120.5 . . ?
B7 B11 B6 61.4(3) . . ?
B7 B11 B12 59.3(3) . . ?
B6 B11 B12 109.4(3) . . ?
B7 B11 B5 103.6(3) . . ?
B6 B11 B5 57.9(2) . . ?
B12 B11 B5 104.3(3) . . ?
B7 B11 B10 101.5(3) . . ?
B6 B11 B10 106.8(3) . . ?
B12 B11 B10 55.1(3) . . ?
B5 B11 B10 60.3(3) . . ?
B7 B11 H11 124.4 . . ?
B6 B11 H11 120.3 . . ?
B12 B11 H11 123.1 . . ?
B5 B11 H11 124.1 . . ?
B10 B11 H11 125.0 . . ?
B10 B12 B9 58.3(3) . . ?
B10 B12 B7 106.3(3) . . ?
B9 B12 B7 101.5(3) . . ?
B10 B12 B11 63.2(3) . . ?
B9 B12 B11 106.1(3) . . ?
B7 B12 B11 57.3(3) . . ?
B10 B12 B8 103.7(3) . . ?
B9 B12 B8 55.2(3) . . ?
B7 B12 B8 58.7(3) . . ?
B11 B12 B8 104.8(3) . . ?
B10 B12 H12 121.7 . . ?
B9 B12 H12 125.7 . . ?
B7 B12 H12 124.7 . . ?
B11 B12 H12 121.7 . . ?
B8 B12 H12 125.1 . . ?
C4 B13 B19 107.4(3) . . ?
C4 B13 B18 61.8(3) . . ?
B19 B13 B18 63.8(3) . . ?
C4 B13 C3 57.0(2) . . ?
B19 B13 C3 101.0(3) . . ?
B18 B13 C3 107.0(3) . . ?
C4 B13 B14 101.3(3) . . ?
B19 B13 B14 60.7(3) . . ?
B18 B13 B14 111.7(3) . . ?
C3 B13 B14 52.5(2) . . ?
C4 B13 H13 124.0 . . ?
B19 B13 H13 121.9 . . ?
B18 B13 H13 117.4 . . ?
C3 B13 H13 127.8 . . ?
B14 B13 H13 124.3 . . ?
C3 B14 B15 60.7(3) . . ?
C3 B14 B19 107.0(3) . . ?
B15 B14 B19 107.9(3) . . ?
C3 B14 B13 63.7(2) . . ?
B15 B14 B13 112.3(3) . . ?
B19 B14 B13 57.1(2) . . ?
C3 B14 B20 104.9(3) . . ?
B15 B14 B20 56.8(3) . . ?
B19 B14 B20 61.7(3) . . ?
B13 B14 B20 107.8(3) . . ?
C3 B14 H14 121.7 . . ?
B15 B14 H14 120.9 . . ?
B19 B14 H14 122.6 . . ?
B13 B14 H14 119.7 . . ?
B20 B14 H14 123.7 . . ?
C3 B15 B14 58.0(3) . . ?
C3 B15 B20 111.5(3) . . ?
B14 B15 B20 67.9(3) . . ?
C3 B15 B16 57.5(2) . . ?
B14 B15 B16 106.6(3) . . ?
B20 B15 B16 108.8(3) . . ?
C3 B15 B21 105.4(3) . . ?
B14 B15 B21 112.7(3) . . ?
B20 B15 B21 60.4(3) . . ?
B16 B15 B21 58.7(2) . . ?
C3 B15 H15 123.8 . . ?
B14 B15 H15 118.6 . . ?
B20 B15 H15 117.3 . . ?
B16 B15 H15 124.1 . . ?
B21 B15 H15 121.8 . . ?
C3 B16 B17 105.9(3) . . ?
C3 B16 B21 107.4(3) . . ?
B17 B16 B21 62.1(3) . . ?
C3 B16 C4 57.2(2) . . ?
B17 B16 C4 58.6(2) . . ?
B21 B16 C4 106.9(3) . . ?
C3 B16 B15 57.6(2) . . ?
B17 B16 B15 108.4(3) . . ?
B21 B16 B15 61.0(3) . . ?
C4 B16 B15 102.8(3) . . ?
C3 B16 H16 123.8 . . ?
B17 B16 H16 121.2 . . ?
B21 B16 H16 120.3 . . ?
C4 B16 H16 125.0 . . ?
B15 B16 H16 123.3 . . ?
C4 B17 B16 62.4(2) . . ?
C4 B17 B22 103.7(3) . . ?
B16 B17 B22 109.2(3) . . ?
C4 B17 B21 108.0(3) . . ?
B16 B17 B21 59.8(2) . . ?
B22 B17 B21 62.2(3) . . ?
C4 B17 B18 58.1(2) . . ?
B16 B17 B18 112.2(3) . . ?
B22 B17 B18 60.2(3) . . ?
B21 B17 B18 112.6(3) . . ?
C4 B17 H17 124.2 . . ?
B16 B17 H17 119.3 . . ?
B22 B17 H17 122.8 . . ?
B21 B17 H17 119.7 . . ?
B18 B17 H17 119.3 . . ?
C4 B18 B13 55.3(2) . . ?
C4 B18 B22 101.4(3) . . ?
B13 B18 B22 105.5(3) . . ?
C4 B18 B17 57.6(2) . . ?
B13 B18 B17 103.4(3) . . ?
B22 B18 B17 57.7(2) . . ?
C4 B18 B19 98.3(3) . . ?
B13 B18 B19 57.9(2) . . ?
B22 B18 B19 59.2(2) . . ?
B17 B18 B19 102.5(3) . . ?
C4 B18 H18 127.9 . . ?
B13 B18 H18 123.9 . . ?
B22 B18 H18 123.4 . . ?
B17 B18 H18 124.4 . . ?
B19 B18 H18 125.8 . . ?
B13 B19 B22 106.0(3) . . ?
B13 B19 B14 62.2(3) . . ?
B22 B19 B14 107.4(3) . . ?
B13 B19 B18 58.3(2) . . ?
B22 B19 B18 59.3(2) . . ?
B14 B19 B18 108.6(3) . . ?
B13 B19 B20 111.5(3) . . ?
B22 B19 B20 60.3(2) . . ?
B14 B19 B20 61.3(3) . . ?
B18 B19 B20 109.9(3) . . ?
B13 B19 H19 121.3 . . ?
B22 B19 H19 123.4 . . ?
B14 B19 H19 120.7 . . ?
B18 B19 H19 122.0 . . ?
B20 B19 H19 119.2 . . ?
B15 B20 B21 62.4(3) . . ?
B15 B20 B22 107.0(3) . . ?
B21 B20 B22 60.8(3) . . ?
B15 B20 B14 55.3(3) . . ?
B21 B20 B14 104.8(3) . . ?
B22 B20 B14 101.6(3) . . ?
B15 B20 B19 102.8(3) . . ?
B21 B20 B19 106.4(3) . . ?
B22 B20 B19 57.3(2) . . ?
B14 B20 B19 57.0(2) . . ?
B15 B20 H20 123.2 . . ?
B21 B20 H20 120.6 . . ?
B22 B20 H20 123.5 . . ?
B14 B20 H20 126.7 . . ?
B19 B20 H20 124.8 . . ?
B16 B21 B20 107.4(3) . . ?
B16 B21 B15 60.3(3) . . ?
B20 B21 B15 57.2(3) . . ?
B16 B21 B17 58.1(2) . . ?
B20 B21 B17 108.2(3) . . ?
B15 B21 B17 104.7(3) . . ?
B16 B21 B22 104.2(3) . . ?
B20 B21 B22 62.1(3) . . ?
B15 B21 B22 104.1(3) . . ?
B17 B21 B22 57.7(2) . . ?
B16 B21 H21 122.9 . . ?
B20 B21 H21 120.9 . . ?
B15 B21 H21 124.4 . . ?
B17 B21 H21 123.3 . . ?
B22 B21 H21 123.7 . . ?
B17 B22 B19 107.4(3) . . ?
B17 B22 B18 62.0(3) . . ?
B19 B22 B18 61.4(3) . . ?
B17 B22 B21 60.1(2) . . ?
B19 B22 B21 107.5(3) . . ?
B18 B22 B21 112.4(3) . . ?
B17 B22 B20 106.0(3) . . ?
B19 B22 B20 62.4(3) . . ?
B18 B22 B20 113.3(3) . . ?
B21 B22 B20 57.0(3) . . ?
B17 B22 H22 122.8 . . ?
B19 B22 H22 121.5 . . ?
B18 B22 H22 117.1 . . ?
B21 B22 H22 122.0 . . ?
B20 B22 H22 121.3 . . ?
C5 B23 B28 99.3(3) . . ?
C5 B23 B29 100.0(3) . . ?
B28 B23 B29 58.0(3) . . ?
C5 B23 B24 58.1(2) . . ?
B28 B23 B24 104.4(3) . . ?
B29 B23 B24 58.3(2) . . ?
C5 B23 C6 50.9(2) . . ?
B28 B23 C6 59.1(3) . . ?
B29 B23 C6 100.6(3) . . ?
B24 B23 C6 98.9(3) . . ?
C5 B23 H23 128.4 . . ?
B28 B23 H23 123.8 . . ?
B29 B23 H23 125.4 . . ?
B24 B23 H23 124.2 . . ?
C6 B23 H23 128.0 . . ?
C5 B24 B29 102.2(3) . . ?
C5 B24 B25 58.8(2) . . ?
B29 B24 B25 104.8(3) . . ?
C5 B24 B23 58.9(2) . . ?
B29 B24 B23 60.4(2) . . ?
B25 B24 B23 108.9(3) . . ?
C5 B24 B30 101.3(3) . . ?
B29 B24 B30 59.5(2) . . ?
B25 B24 B30 56.7(2) . . ?
B23 B24 B30 108.4(3) . . ?
C5 B24 H24 126.3 . . ?
B29 B24 H24 123.9 . . ?
B25 B24 H24 122.8 . . ?
B23 B24 H24 119.9 . . ?
B30 B24 H24 124.1 . . ?
B26 B25 C5 58.3(2) . . ?
B26 B25 B30 108.3(3) . . ?
C5 B25 B30 107.2(3) . . ?
B26 B25 B24 109.6(3) . . ?
C5 B25 B24 59.5(2) . . ?
B30 B25 B24 63.8(3) . . ?
B26 B25 B31 59.1(2) . . ?
C5 B25 B31 103.8(3) . . ?
B30 B25 B31 59.3(3) . . ?
B24 B25 B31 110.3(3) . . ?
B26 B25 H25 121.8 . . ?
C5 B25 H25 124.7 . . ?
B30 B25 H25 120.7 . . ?
B24 B25 H25 118.7 . . ?
B31 B25 H25 123.1 . . ?
C6 B26 C5 55.4(2) . . ?
C6 B26 B25 106.4(3) . . ?
C5 B26 B25 61.0(2) . . ?
C6 B26 B31 107.0(3) . . ?
C5 B26 B31 108.1(3) . . ?
B25 B26 B31 62.2(3) . . ?
C6 B26 B27 58.4(2) . . ?
C5 B26 B27 102.7(3) . . ?
B25 B26 B27 108.7(3) . . ?
B31 B26 B27 60.1(2) . . ?
C6 B26 H26 124.3 . . ?
C5 B26 H26 124.5 . . ?
B25 B26 H26 120.1 . . ?
B31 B26 H26 120.4 . . ?
B27 B26 H26 123.5 . . ?
C6 B27 B28 63.4(3) . . ?
C6 B27 B31 102.7(3) . . ?
B28 B27 B31 108.3(3) . . ?
C6 B27 B32 107.2(3) . . ?
B28 B27 B32 59.1(3) . . ?
B31 B27 B32 61.1(2) . . ?
C6 B27 B26 55.6(2) . . ?
B28 B27 B26 107.8(3) . . ?
B31 B27 B26 57.7(2) . . ?
B32 B27 B26 106.3(3) . . ?
C6 B27 H27 123.8 . . ?
B28 B27 H27 119.9 . . ?
B31 B27 H27 123.4 . . ?
B32 B27 H27 121.8 . . ?
B26 B27 H27 124.2 . . ?
B27 B28 B32 62.5(3) . . ?
B27 B28 B29 108.8(3) . . ?
B32 B28 B29 59.0(3) . . ?
B27 B28 C6 57.3(2) . . ?
B32 B28 C6 105.2(3) . . ?
B29 B28 C6 104.4(3) . . ?
B27 B28 B23 111.7(3) . . ?
B32 B28 B23 111.2(3) . . ?
B29 B28 B23 61.2(3) . . ?
C6 B28 B23 61.3(3) . . ?
B27 B28 H28 120.1 . . ?
B32 B28 H28 121.2 . . ?
B29 B28 H28 123.0 . . ?
C6 B28 H28 125.3 . . ?
B23 B28 H28 118.1 . . ?
B32 B29 B28 60.1(3) . . ?
B32 B29 B24 111.9(3) . . ?
B28 B29 B24 109.0(3) . . ?
B32 B29 B30 60.2(3) . . ?
B28 B29 B30 107.3(3) . . ?
B24 B29 B30 62.5(3) . . ?
B32 B29 B23 111.8(3) . . ?
B28 B29 B23 60.8(3) . . ?
B24 B29 B23 61.3(2) . . ?
B30 B29 B23 111.5(3) . . ?
B32 B29 H29 119.7 . . ?
B28 B29 H29 122.7 . . ?
B24 B29 H29 119.5 . . ?
B30 B29 H29 120.8 . . ?
B23 B29 H29 119.2 . . ?
B25 B30 B31 62.0(3) . . ?
B25 B30 B32 110.5(3) . . ?
B31 B30 B32 62.5(3) . . ?
B25 B30 B29 105.8(3) . . ?
B31 B30 B29 107.4(3) . . ?
B32 B30 B29 57.7(3) . . ?
B25 B30 B24 59.5(2) . . ?
B31 B30 B24 109.1(3) . . ?
B32 B30 B24 106.2(3) . . ?
B29 B30 B24 58.0(2) . . ?
B25 B30 H30 120.9 . . ?
B31 B30 H30 119.7 . . ?
B32 B30 H30 121.2 . . ?
B29 B30 H30 124.5 . . ?
B24 B30 H30 122.9 . . ?
B26 B31 B30 107.3(3) . . ?
B26 B31 B27 62.2(2) . . ?
B30 B31 B27 108.2(3) . . ?
B26 B31 B25 58.6(2) . . ?
B30 B31 B25 58.7(2) . . ?
B27 B31 B25 107.5(3) . . ?
B26 B31 B32 109.0(3) . . ?
B30 B31 B32 59.5(3) . . ?
B27 B31 B32 60.0(2) . . ?
B25 B31 B32 105.7(3) . . ?
B26 B31 H31 121.0 . . ?
B30 B31 H31 122.4 . . ?
B27 B31 H31 120.7 . . ?
B25 B31 H31 123.7 . . ?
B32 B31 H31 122.2 . . ?
B29 B32 B28 60.8(3) . . ?
B29 B32 B30 62.1(3) . . ?
B28 B32 B30 109.3(3) . . ?
B29 B32 B27 107.0(3) . . ?
B28 B32 B27 58.4(3) . . ?
B30 B32 B27 106.0(3) . . ?
B29 B32 B31 107.3(3) . . ?
B28 B32 B31 105.8(3) . . ?
B30 B32 B31 58.0(2) . . ?
B27 B32 B31 58.8(2) . . ?
B29 B32 H32 120.8 . . ?
B28 B32 H32 121.9 . . ?
B30 B32 H32 121.5 . . ?
B27 B32 H32 123.6 . . ?
B31 B32 H32 123.6 . . ?
C2 C1 B5 106.9(3) . . ?
C2 C1 S1 119.0(3) . . ?
B5 C1 S1 121.7(3) . . ?
C2 C1 B3 64.0(2) . . ?
B5 C1 B3 115.0(3) . . ?
S1 C1 B3 116.5(3) . . ?
C2 C1 B4 109.2(3) . . ?
B5 C1 B4 65.6(3) . . ?
S1 C1 B4 122.7(3) . . ?
B3 C1 B4 60.0(2) . . ?
C2 C1 B6 59.1(2) . . ?
B5 C1 B6 59.8(2) . . ?
S1 C1 B6 116.5(3) . . ?
B3 C1 B6 115.1(3) . . ?
B4 C1 B6 113.9(3) . . ?
C1 C2 B6 66.5(2) . . ?
C1 C2 B8 112.6(3) . . ?
B6 C2 B8 114.8(3) . . ?
C1 C2 B7 113.2(3) . . ?
B6 C2 B7 61.3(2) . . ?
B8 C2 B7 61.5(3) . . ?
C1 C2 S2 115.1(2) . . ?
B6 C2 S2 115.8(2) . . ?
B8 C2 S2 120.3(3) . . ?
B7 C2 S2 123.5(2) . . ?
C1 C2 B3 61.8(2) . . ?
B6 C2 B3 119.6(3) . . ?
B8 C2 B3 63.2(2) . . ?
B7 C2 B3 114.6(3) . . ?
S2 C2 B3 113.0(2) . . ?
B14 C3 C4 109.1(3) . . ?
B14 C3 B16 115.5(3) . . ?
C4 C3 B16 65.0(2) . . ?
B14 C3 B15 61.3(3) . . ?
C4 C3 B15 114.4(3) . . ?
B16 C3 B15 64.9(3) . . ?
B14 C3 S3 120.6(3) . . ?
C4 C3 S3 114.4(2) . . ?
B16 C3 S3 118.5(3) . . ?
B15 C3 S3 125.6(3) . . ?
B14 C3 B13 63.7(3) . . ?
C4 C3 B13 54.8(2) . . ?
B16 C3 B13 111.4(3) . . ?
B15 C3 B13 112.8(3) . . ?
S3 C3 B13 114.1(3) . . ?
B13 C4 C3 68.2(3) . . ?
B13 C4 B17 115.0(3) . . ?
C3 C4 B17 106.8(3) . . ?
B13 C4 B18 62.9(3) . . ?
C3 C4 B18 116.6(3) . . ?
B17 C4 B18 64.3(3) . . ?
B13 C4 B16 116.6(3) . . ?
C3 C4 B16 57.7(2) . . ?
B17 C4 B16 59.1(2) . . ?
B18 C4 B16 114.6(3) . . ?
B13 C4 S4 119.3(3) . . ?
C3 C4 S4 116.1(2) . . ?
B17 C4 S4 119.6(2) . . ?
B18 C4 S4 122.0(2) . . ?
B16 C4 S4 112.8(2) . . ?
C6 C5 B26 60.9(3) . . ?
C6 C5 B25 110.5(3) . . ?
B26 C5 B25 60.7(2) . . ?
C6 C5 B24 115.8(3) . . ?
B26 C5 B24 113.5(3) . . ?
B25 C5 B24 61.8(2) . . ?
C6 C5 B23 67.3(3) . . ?
B26 C5 B23 118.4(3) . . ?
B25 C5 B23 114.9(3) . . ?
B24 C5 B23 63.1(2) . . ?
C6 C5 S5 119.0(3) . . ?
B26 C5 S5 122.1(3) . . ?
B25 C5 S5 122.1(3) . . ?
B24 C5 S5 114.9(3) . . ?
B23 C5 S5 110.6(3) . . ?
C5 C6 B26 63.7(2) . . ?
C5 C6 B27 115.0(3) . . ?
B26 C6 B27 66.0(3) . . ?
C5 C6 B28 108.3(3) . . ?
B26 C6 B28 112.8(3) . . ?
B27 C6 B28 59.3(3) . . ?
C5 C6 B23 61.8(2) . . ?
B26 C6 B23 116.2(3) . . ?
B27 C6 B23 111.8(3) . . ?
B28 C6 B23 59.6(3) . . ?
C5 C6 H6A 119.6 . . ?
B26 C6 H6A 119.6 . . ?
B27 C6 H6A 119.8 . . ?
B28 C6 H6A 119.9 . . ?
B23 C6 H6A 114.6 . . ?
C8 C7 C11 105.3(4) . . ?
C8 C7 Co2 69.4(2) . . ?
C11 C7 Co2 65.7(2) . . ?
C8 C7 H7A 127.4 . . ?
C11 C7 H7A 127.4 . . ?
Co2 C7 H7A 127.4 . . ?
C7 C8 C9 112.9(4) . . ?
C7 C8 Co2 75.2(2) . . ?
C9 C8 Co2 68.0(2) . . ?
C7 C8 H8A 123.5 . . ?
C9 C8 H8A 123.5 . . ?
Co2 C8 H8A 123.5 . . ?
C8 C9 C10 105.0(3) . . ?
C8 C9 Co2 71.4(2) . . ?
C10 C9 Co2 70.8(2) . . ?
C8 C9 H9A 127.3 . . ?
C10 C9 H9A 127.3 . . ?
Co2 C9 H9A 127.3 . . ?
C11 C10 C9 102.4(3) . . ?
C11 C10 Co2 68.1(2) . . ?
C9 C10 Co2 68.1(2) . . ?
C11 C10 H10A 128.8 . . ?
C9 C10 H10A 128.8 . . ?
Co2 C10 H10A 128.8 . . ?
C7 C11 C10 114.3(4) . . ?
C7 C11 Co2 76.2(2) . . ?
C10 C11 Co2 72.3(2) . . ?
C7 C11 H11A 122.8 . . ?
C10 C11 H11A 122.8 . . ?
Co2 C11 H11A 122.8 . . ?
C16 C12 C13 110.7(4) . . ?
C16 C12 Co4 72.6(2) . . ?
C13 C12 Co4 70.2(2) . . ?
C16 C12 H12A 124.7 . . ?
C13 C12 H12A 124.7 . . ?
Co4 C12 H12A 124.7 . . ?
C14 C13 C12 108.5(4) . . ?
C14 C13 Co4 71.6(3) . . ?
C12 C13 Co4 70.8(2) . . ?
C14 C13 H13A 125.7 . . ?
C12 C13 H13A 125.7 . . ?
Co4 C13 H13A 125.7 . . ?
C13 C14 C15 108.7(4) . . ?
C13 C14 Co4 71.7(2) . . ?
C15 C14 Co4 68.1(2) . . ?
C13 C14 H14A 125.6 . . ?
C15 C14 H14A 125.6 . . ?
Co4 C14 H14A 125.6 . . ?
C14 C15 C16 109.3(4) . . ?
C14 C15 Co4 72.5(2) . . ?
C16 C15 Co4 73.9(2) . . ?
C14 C15 H15A 125.2 . . ?
C16 C15 H15A 125.2 . . ?
Co4 C15 H15A 125.2 . . ?
C12 C16 C15 102.5(3) . . ?
C12 C16 Co4 69.2(2) . . ?
C15 C16 Co4 65.8(2) . . ?
C12 C16 H16A 128.7 . . ?
C15 C16 H16A 128.7 . . ?
Co4 C16 H16A 128.7 . . ?
C18 C17 S6 110.6(3) . . ?
C18 C17 H17A 109.5 . . ?
S6 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
S6 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 113.6(3) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 117.8(4) . . ?
C18 C19 H19A 107.9 . . ?
C20 C19 H19A 107.9 . . ?
C18 C19 H19B 107.9 . . ?
C20 C19 H19B 107.9 . . ?
H19A C19 H19B 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20C C20 H20B 109.5 . . ?
C22 C21 S10 103.7(2) . . ?
C22 C21 H21A 111.0 . . ?
S10 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
S10 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C21 C22 C23 116.8(3) . . ?
C21 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
C23 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 H23A 107.8 . . ?
C24 C23 H23A 107.8 . . ?
C22 C23 H23B 107.8 . . ?
C24 C23 H23B 107.8 . . ?
H23A C23 H23B 107.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 S8 110.9(3) . . ?
C26 C25 H25A 109.5 . . ?
S8 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
S8 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 112.2(4) . . ?
C25 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 113.6(4) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 108.2 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
C30 C29 S9 118.3(3) . . ?
C30 C29 H29A 107.7 . . ?
S9 C29 H29A 107.7 . . ?
C30 C29 H29B 107.7 . . ?
S9 C29 H29B 107.7 . . ?
H29A C29 H29B 107.1 . . ?
C31 C30 C29 115.0(4) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 113.8(4) . . ?
C30 C31 H31A 110.3 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 107.7 . . ?
C32 C31 H31B 107.3 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32C 106.6 . . ?
H32A C32 H32C 106.4 . . ?
C31 C32 H32B 111.5 . . ?
H32A C32 H32B 113.4 . . ?
H32C C32 H32B 108.9 . . ?
C34 C33 S7 115.4(3) . . ?
C34 C33 H33A 108.4 . . ?
S7 C33 H33A 108.4 . . ?
C34 C33 H33B 108.4 . . ?
S7 C33 H33B 108.4 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 117.0(3) . . ?
C33 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
C35 C34 H34B 108.0 . . ?
H34A C34 H34B 107.3 . . ?
C36 C35 C34 107.0(3) . . ?
C36 C35 H35A 110.3 . . ?
C34 C35 H35A 110.3 . . ?
C36 C35 H35B 110.3 . . ?
C34 C35 H35B 110.3 . . ?
H35A C35 H35B 108.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S2 Co1 S3 84.83(4) . . ?
S2 Co1 S1 95.08(4) . . ?
S3 Co1 S1 175.76(5) . . ?
S2 Co1 S4 177.11(5) . . ?
S3 Co1 S4 94.84(4) . . ?
S1 Co1 S4 85.46(4) . . ?
C11 Co2 C9 65.90(15) . . ?
C11 Co2 C10 39.61(15) . . ?
C9 Co2 C10 41.11(16) . . ?
C11 Co2 C8 61.97(15) . . ?
C9 Co2 C8 40.64(16) . . ?
C10 Co2 C8 66.55(15) . . ?
C11 Co2 C7 38.16(15) . . ?
C9 Co2 C7 65.51(16) . . ?
C10 Co2 C7 66.43(15) . . ?
C8 Co2 C7 35.39(15) . . ?
C11 Co2 S9 115.46(11) . . ?
C9 Co2 S9 115.88(12) . . ?
C10 Co2 S9 96.31(11) . . ?
C8 Co2 S9 156.46(13) . . ?
C7 Co2 S9 152.76(12) . . ?
C11 Co2 S8 161.27(11) . . ?
C9 Co2 S8 102.99(12) . . ?
C10 Co2 S8 139.15(13) . . ?
C8 Co2 S8 99.61(11) . . ?
C7 Co2 S8 124.30(11) . . ?
S9 Co2 S8 82.69(4) . . ?
C11 Co2 S10 104.46(11) . . ?
C9 Co2 S10 162.00(12) . . ?
C10 Co2 S10 138.79(13) . . ?
C8 Co2 S10 121.74(12) . . ?
C7 Co2 S10 97.33(11) . . ?
S9 Co2 S10 81.80(4) . . ?
S8 Co2 S10 81.75(4) . . ?
C11 Co2 Co3 146.61(10) . . ?
C9 Co2 Co3 144.84(12) . . ?
C10 Co2 Co3 145.22(11) . . ?
C8 Co2 Co3 145.66(11) . . ?
C7 Co2 Co3 144.69(11) . . ?
S9 Co2 Co3 48.91(3) . . ?
S8 Co2 Co3 49.34(3) . . ?
S10 Co2 Co3 49.66(3) . . ?
S7 Co3 S9 97.36(4) . . ?
S7 Co3 S8 97.64(4) . . ?
S9 Co3 S8 81.45(4) . . ?
S7 Co3 S6 81.70(4) . . ?
S9 Co3 S6 99.06(4) . . ?
S8 Co3 S6 179.20(5) . . ?
S7 Co3 S10 177.14(4) . . ?
S9 Co3 S10 80.35(4) . . ?
S8 Co3 S10 80.38(4) . . ?
S6 Co3 S10 100.30(4) . . ?
S7 Co3 S5 78.84(4) . . ?
S9 Co3 S5 176.12(4) . . ?
S8 Co3 S5 99.72(4) . . ?
S6 Co3 S5 79.72(4) . . ?
S10 Co3 S5 103.48(4) . . ?
S7 Co3 Co2 128.56(4) . . ?
S9 Co3 Co2 48.05(3) . . ?
S8 Co3 Co2 48.58(3) . . ?
S6 Co3 Co2 132.21(3) . . ?
S10 Co3 Co2 48.58(3) . . ?
S5 Co3 Co2 135.21(3) . . ?
S7 Co3 Co4 47.51(3) . . ?
S9 Co3 Co4 128.04(3) . . ?
S8 Co3 Co4 131.30(4) . . ?
S6 Co3 Co4 47.90(3) . . ?
S10 Co3 Co4 135.32(3) . . ?
S5 Co3 Co4 48.59(3) . . ?
Co2 Co3 Co4 175.47(2) . . ?
C15 Co4 C14 39.34(15) . . ?
C15 Co4 C13 64.41(15) . . ?
C14 Co4 C13 36.69(15) . . ?
C15 Co4 C12 64.58(15) . . ?
C14 Co4 C12 63.50(16) . . ?
C13 Co4 C12 38.99(15) . . ?
C15 Co4 C16 40.27(16) . . ?
C14 Co4 C16 66.09(16) . . ?
C13 Co4 C16 65.58(15) . . ?
C12 Co4 C16 38.24(15) . . ?
C15 Co4 S7 115.22(12) . . ?
C14 Co4 S7 94.45(12) . . ?
C13 Co4 S7 108.18(12) . . ?
C12 Co4 S7 146.14(12) . . ?
C16 Co4 S7 155.49(12) . . ?
C15 Co4 S6 160.94(12) . . ?
C14 Co4 S6 139.23(12) . . ?
C13 Co4 S6 105.72(11) . . ?
C12 Co4 S6 97.27(11) . . ?
C16 Co4 S6 121.48(12) . . ?
S7 Co4 S6 82.93(4) . . ?
C15 Co4 S5 105.74(11) . . ?
C14 Co4 S5 138.03(12) . . ?
C13 Co4 S5 168.63(12) . . ?
C12 Co4 S5 132.95(12) . . ?
C16 Co4 S5 103.34(11) . . ?
S7 Co4 S5 80.78(4) . . ?
S6 Co4 S5 81.94(4) . . ?
C15 Co4 Co3 148.32(11) . . ?
C14 Co4 Co3 142.51(12) . . ?
C13 Co4 Co3 140.70(11) . . ?
C12 Co4 Co3 145.93(11) . . ?
C16 Co4 Co3 149.75(11) . . ?
S7 Co4 Co3 48.11(3) . . ?
S6 Co4 Co3 48.87(3) . . ?
S5 Co4 Co3 50.62(3) . . ?
H1A O1 H1B 109.5 . . ?
C1 S1 Co1 105.17(13) . . ?
C2 S2 Co1 105.60(12) . . ?
C3 S3 Co1 107.15(12) . . ?
C4 S4 Co1 106.65(12) . . ?
C5 S5 Co4 116.24(12) . . ?
C5 S5 Co3 118.36(14) . . ?
Co4 S5 Co3 80.79(4) . . ?
C17 S6 Co4 105.38(14) . . ?
C17 S6 Co3 110.58(15) . . ?
Co4 S6 Co3 83.23(4) . . ?
C33 S7 Co4 108.25(13) . . ?
C33 S7 Co3 114.00(13) . . ?
Co4 S7 Co3 84.38(4) . . ?
C25 S8 Co2 115.95(14) . . ?
C25 S8 Co3 118.48(13) . . ?
Co2 S8 Co3 82.08(4) . . ?
C29 S9 Co2 110.76(14) . . ?
C29 S9 Co3 116.43(14) . . ?
Co2 S9 Co3 83.03(4) . . ?
C21 S10 Co2 105.08(13) . . ?
C21 S10 Co3 105.86(12) . . ?
Co2 S10 Co3 81.75(4) . . ?
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
B3 C1 1.746(6) . ?
B3 B9 1.766(6) . ?
B3 B4 1.773(6) . ?
B3 C2 1.780(5) . ?
B3 B8 1.831(6) . ?
B3 H3 1.1000 . ?
B4 B9 1.711(7) . ?
B4 C1 1.799(6) . ?
B4 B10 1.807(7) . ?
B4 B5 1.863(7) . ?
B4 H4 1.1000 . ?
B5 C1 1.629(6) . ?
B5 B6 1.724(6) . ?
B5 B11 1.819(6) . ?
B5 B10 1.838(6) . ?
B5 H5 1.1000 . ?
B6 C2 1.696(6) . ?
B6 B11 1.738(6) . ?
B6 B7 1.759(6) . ?
B6 C1 1.813(6) . ?
B6 H6 1.1000 . ?
B7 B11 1.708(7) . ?
B7 B12 1.746(7) . ?
B7 C2 1.751(6) . ?
B7 B8 1.771(7) . ?
B7 H7 1.1000 . ?
B8 B9 1.660(6) . ?
B8 C2 1.712(5) . ?
B8 B12 1.861(7) . ?
B8 H8 1.1000 . ?
B9 B10 1.657(7) . ?
B9 B12 1.712(7) . ?
B9 H9 1.1000 . ?
B10 B12 1.690(7) . ?
B10 B11 1.840(7) . ?
B10 H10 1.1000 . ?
B11 B12 1.815(7) . ?
B11 H11 1.1000 . ?
B12 H12 1.1000 . ?
B13 C4 1.602(5) . ?
B13 B19 1.727(6) . ?
B13 B18 1.735(6) . ?
B13 C3 1.821(6) . ?
B13 B14 1.821(7) . ?
B13 H13 1.1000 . ?
B14 C3 1.611(6) . ?
B14 B15 1.666(7) . ?
B14 B19 1.794(6) . ?
B14 B20 1.877(7) . ?
B14 H14 1.1000 . ?
B15 C3 1.656(6) . ?
B15 B20 1.695(7) . ?
B15 B16 1.776(6) . ?
B15 B21 1.788(7) . ?
B15 H15 1.1000 . ?
B16 C3 1.654(6) . ?
B16 B17 1.717(6) . ?
B16 B21 1.748(6) . ?
B16 C4 1.773(5) . ?
B16 H16 1.1000 . ?
B17 C4 1.707(5) . ?
B17 B22 1.745(6) . ?
B17 B21 1.788(6) . ?
B17 B18 1.822(7) . ?
B17 H17 1.1000 . ?
B18 C4 1.717(6) . ?
B18 B22 1.791(6) . ?
B18 B19 1.829(6) . ?
B18 H18 1.1000 . ?
B19 B22 1.789(6) . ?
B19 B20 1.884(7) . ?
B19 H19 1.1000 . ?
B20 B21 1.754(7) . ?
B20 B22 1.848(6) . ?
B20 H20 1.1000 . ?
B21 B22 1.826(7) . ?
B21 H21 1.1000 . ?
B22 H22 1.1000 . ?
B23 C5 1.782(6) . ?
B23 B28 1.832(7) . ?
B23 B29 1.840(6) . ?
B23 B24 1.857(6) . ?
B23 C6 1.864(7) . ?
B23 H23 1.1000 . ?
B24 C5 1.767(6) . ?
B24 B29 1.800(6) . ?
B24 B25 1.807(6) . ?
B24 B30 1.882(7) . ?
B24 H24 1.1000 . ?
B25 B26 1.750(6) . ?
B25 C5 1.754(6) . ?
B25 B30 1.755(6) . ?
B25 B31 1.814(6) . ?
B25 H25 1.1000 . ?
B26 C6 1.664(6) . ?
B26 C5 1.708(6) . ?
B26 B31 1.759(6) . ?
B26 B27 1.842(6) . ?
B26 H26 1.1000 . ?
B27 C6 1.718(6) . ?
B27 B28 1.754(7) . ?
B27 B31 1.805(6) . ?
B27 B32 1.828(6) . ?
B27 H27 1.1000 . ?
B28 B32 1.769(7) . ?
B28 B29 1.782(7) . ?
B28 C6 1.824(7) . ?
B28 H28 1.1000 . ?
B29 B32 1.749(7) . ?
B29 B30 1.828(7) . ?
B29 H29 1.1000 . ?
B30 B31 1.767(7) . ?
B30 B32 1.796(6) . ?
B30 H30 1.1000 . ?
B31 B32 1.847(6) . ?
B31 H31 1.1000 . ?
B32 H32 1.1000 . ?
C1 C2 1.606(5) . ?
C1 S1 1.715(4) . ?
C2 S2 1.769(4) . ?
C3 C4 1.644(5) . ?
C3 S3 1.803(4) . ?
C4 S4 1.793(4) . ?
C5 C6 1.569(5) . ?
C5 S5 1.832(4) . ?
C6 H6A 0.9598 . ?
C7 C8 1.292(6) . ?
C7 C11 1.372(5) . ?
C7 Co2 2.156(4) . ?
C7 H7A 0.9800 . ?
C8 C9 1.435(6) . ?
C8 Co2 2.088(4) . ?
C8 H8A 0.9800 . ?
C9 C10 1.447(6) . ?
C9 Co2 2.042(4) . ?
C9 H9A 0.9800 . ?
C10 C11 1.391(6) . ?
C10 Co2 2.078(4) . ?
C10 H10A 0.9800 . ?
C11 Co2 2.024(4) . ?
C11 H11A 0.9800 . ?
C12 C16 1.375(5) . ?
C12 C13 1.384(6) . ?
C12 Co4 2.077(4) . ?
C12 H12A 0.9800 . ?
C13 C14 1.302(6) . ?
C13 Co4 2.070(4) . ?
C13 H13A 0.9800 . ?
C14 C15 1.374(6) . ?
C14 Co4 2.068(4) . ?
C14 H14A 0.9800 . ?
C15 C16 1.426(6) . ?
C15 Co4 2.012(4) . ?
C15 H15A 0.9800 . ?
C16 Co4 2.119(4) . ?
C16 H16A 0.9800 . ?
C17 C18 1.552(6) . ?
C17 S6 1.803(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.520(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.556(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20C 0.9600 . ?
C20 H20B 0.9600 . ?
C21 C22 1.472(5) . ?
C21 S10 1.819(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.516(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.531(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.506(5) . ?
C25 S8 1.813(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.534(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.516(6) . ?
C27 H27A 0.9811 . ?
C27 H27B 0.9657 . ?
C28 H28A 0.9600 . ?
C28 H28C 0.9600 . ?
C28 H28B 0.9600 . ?
C29 C30 1.515(6) . ?
C29 S9 1.810(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.502(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.548(6) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9531 . ?
C32 H32C 1.0043 . ?
C32 H32B 0.9219 . ?
C33 C34 1.523(5) . ?
C33 S7 1.805(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.556(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.497(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Co1 S2 2.1583(11) . ?
Co1 S3 2.1617(12) . ?
Co1 S1 2.1661(12) . ?
Co1 S4 2.1687(11) . ?
Co2 S9 2.2192(11) . ?
Co2 S8 2.2425(12) . ?
Co2 S10 2.2444(11) . ?
Co2 Co3 2.9618(8) . ?
Co3 S7 2.2387(12) . ?
Co3 S9 2.2490(11) . ?
Co3 S8 2.2685(11) . ?
Co3 S6 2.2700(11) . ?
Co3 S10 2.2812(11) . ?
Co3 S5 2.3435(11) . ?
Co3 Co4 2.9929(8) . ?
Co4 S7 2.2177(12) . ?
Co4 S6 2.2362(11) . ?
Co4 S5 2.2741(11) . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8500 . ?
