#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:55:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179218 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/44/4314473.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_4314473
loop_
_publ_author_name
'Yuguang Li'
'Qibai Jiang'
'Yizhi Li'
'Hong Yan'
'Vladimir I. Bregadze'
_publ_contact_author_email       hyan1965@nju.edu.cn
_publ_contact_author_name        'Hong Yan'
_publ_section_title
;
 Cobalt-Mediated B-H Activation and Cyclopentadienyl-Participated
 Diels-Alder Addition in the Reaction of a 16e CpCo Complex Containing an
 o-Carborane-1,2-dithiolato Ligand with HC\\tbC-C(O)Ph
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4
_journal_page_last               6
_journal_paper_doi               10.1021/ic901970b
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C21 H26 B10 Co O S2'
_chemical_formula_sum            'C21 H26 B10 Co O S2'
_chemical_formula_weight         525.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.069(5)
_cell_angle_beta                 95.311(5)
_cell_angle_gamma                104.603(6)
_cell_formula_units_Z            2
_cell_length_a                   7.942(3)
_cell_length_b                   11.222(4)
_cell_length_c                   14.595(6)
_cell_measurement_reflns_used    2862
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.43
_cell_volume                     1249.4(8)
_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 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6654
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.869
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0639
_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)+(0.06P)²+1.55P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                3416
_reflns_number_total             4704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901970b_si_002_2.cif
_cod_data_source_block           complex-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      'P -1 '
_cod_database_code               4314473
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B3 B 0.7353(6) 0.2060(5) 0.1753(3) 0.0305(10) Uani 1 1 d . . .
B4 B 0.5585(7) 0.2679(5) 0.2056(3) 0.0336(11) Uani 1 1 d . . .
H10A H 0.4579 0.2169 0.2288 0.040 Uiso 1 1 d R . .
B5 B 0.6446(7) 0.4244(5) 0.2470(4) 0.0401(12) Uani 1 1 d . . .
H10B H 0.5914 0.4604 0.2940 0.048 Uiso 1 1 d R . .
B6 B 0.8777(8) 0.4642(5) 0.2462(4) 0.0373(12) Uani 1 1 d . . .
H10C H 0.9576 0.5206 0.2919 0.045 Uiso 1 1 d R . .
B7 B 0.9223(8) 0.4499(5) 0.1302(4) 0.0417(13) Uani 1 1 d . . .
H10D H 1.0281 0.4991 0.1105 0.050 Uiso 1 1 d R . .
B8 B 0.8342(7) 0.2936(5) 0.0865(3) 0.0311(10) Uani 1 1 d . . .
H10E H 0.8974 0.2606 0.0429 0.037 Uiso 1 1 d R . .
B9 B 0.6012(7) 0.2538(5) 0.0882(4) 0.0384(12) Uani 1 1 d . . .
H10F H 0.5227 0.1954 0.0432 0.046 Uiso 1 1 d R . .
B10 B 0.5467(9) 0.3880(6) 0.1305(4) 0.0459(14) Uani 1 1 d . . .
H10G H 0.4373 0.4052 0.1103 0.055 Uiso 1 1 d R . .
B11 B 0.7465(8) 0.5096(5) 0.1580(4) 0.0407(13) Uani 1 1 d . . .
H10H H 0.7476 0.5947 0.1530 0.049 Uiso 1 1 d R . .
B12 B 0.7184(8) 0.4035(6) 0.0586(4) 0.0448(14) Uani 1 1 d . . .
H10I H 0.7063 0.4295 -0.0028 0.054 Uiso 1 1 d R . .
C1 C 0.7579(6) 0.3179(4) 0.2683(3) 0.0332(10) Uani 1 1 d . . .
C2 C 0.9169(5) 0.3326(4) 0.2007(3) 0.0295(9) Uani 1 1 d . . .
C3 C 1.1156(7) 0.2828(6) 0.5387(3) 0.0491(13) Uani 1 1 d . . .
H3 H 1.0281 0.2757 0.5777 0.059 Uiso 1 1 calc R . .
C4 C 1.2142(7) 0.3928(5) 0.5097(3) 0.0512(14) Uani 1 1 d . . .
H4 H 1.2032 0.4716 0.5256 0.061 Uiso 1 1 calc R . .
C5 C 1.3305(7) 0.3641(5) 0.4532(4) 0.0494(13) Uani 1 1 d . . .
H5 H 1.4130 0.4204 0.4252 0.059 Uiso 1 1 calc R . .
C6 C 1.3029(7) 0.2353(5) 0.4454(3) 0.0485(13) Uani 1 1 d . . .
H6 H 1.3629 0.1917 0.4103 0.058 Uiso 1 1 calc R . .
C7 C 1.1719(8) 0.1837(5) 0.4984(3) 0.0525(14) Uani 1 1 d . . .
H7 H 1.1290 0.1002 0.5062 0.063 Uiso 1 1 calc R . .
C8 C 0.7939(6) 0.0843(4) 0.1880(3) 0.0304(9) Uani 1 1 d . . .
C9 C 0.7607(6) 0.0029(4) 0.2694(3) 0.0328(10) Uani 1 1 d . . .
H9A H 0.8102 0.0473 0.3286 0.039 Uiso 1 1 calc R . .
H9B H 0.6378 -0.0375 0.2709 0.039 Uiso 1 1 calc R . .
C10 C 0.8657(6) -0.0858(4) 0.2366(3) 0.0351(10) Uani 1 1 d . . .
H10 H 0.8626 -0.1572 0.2728 0.042 Uiso 1 1 calc R . .
C11 C 0.7894(7) -0.1148(4) 0.1375(3) 0.0396(11) Uani 1 1 d . . .
H11 H 0.7764 -0.1890 0.1026 0.047 Uiso 1 1 calc R . .
C12 C 0.7441(6) -0.0168(4) 0.1086(3) 0.0361(10) Uani 1 1 d . . .
H12 H 0.6910 -0.0104 0.0502 0.043 Uiso 1 1 calc R . .
C13 C 1.0002(6) 0.1180(4) 0.1930(3) 0.0322(9) Uani 1 1 d . . .
H13 H 1.0321 0.1167 0.1298 0.039 Uiso 1 1 calc R . .
C14 C 1.0502(6) 0.0098(4) 0.2395(3) 0.0334(10) Uani 1 1 d . . .
H14 H 1.0976 0.0363 0.3039 0.040 Uiso 1 1 calc R . .
C15 C 1.1792(6) -0.0432(4) 0.1913(3) 0.0352(10) Uani 1 1 d . . .
C16 C 1.2558(6) -0.1343(4) 0.2402(3) 0.0327(10) Uani 1 1 d . . .
C17 C 1.3142(7) -0.2205(5) 0.1900(4) 0.0449(12) Uani 1 1 d . . .
H17 H 1.3014 -0.2227 0.1258 0.054 Uiso 1 1 calc R . .
C18 C 1.3906(8) -0.3027(5) 0.2321(4) 0.0531(14) Uani 1 1 d . . .
H18 H 1.4267 -0.3606 0.1961 0.064 Uiso 1 1 calc R . .
C19 C 1.4145(8) -0.3011(5) 0.3259(4) 0.0526(14) Uani 1 1 d . . .
H19 H 1.4683 -0.3566 0.3538 0.063 Uiso 1 1 calc R . .
C20 C 1.3584(7) -0.2166(5) 0.3790(4) 0.0480(13) Uani 1 1 d . . .
H20 H 1.3750 -0.2143 0.4430 0.058 Uiso 1 1 calc R . .
C21 C 1.2768(7) -0.1344(5) 0.3366(3) 0.0479(13) Uani 1 1 d . . .
H21 H 1.2359 -0.0791 0.3726 0.058 Uiso 1 1 calc R . .
Co1 Co 1.07177(8) 0.27807(5) 0.39698(4) 0.02991(18) Uani 1 1 d . . .
O1 O 1.2110(5) -0.0205(3) 0.1151(2) 0.0462(9) Uani 1 1 d . . .
S1 S 1.09634(13) 0.27645(9) 0.24917(7) 0.0277(2) Uani 1 1 d . . .
S2 S 0.79870(15) 0.28155(11) 0.38519(7) 0.0340(3) 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
C8 B3 C2 109.2(4) . . ?
C8 B3 C1 121.5(4) . . ?
C2 B3 C1 56.3(2) . . ?
C8 B3 B9 133.7(4) . . ?
C2 B3 B9 104.3(3) . . ?
C1 B3 B9 103.5(4) . . ?
C8 B3 B8 113.7(4) . . ?
C2 B3 B8 58.4(3) . . ?
C1 B3 B8 103.5(3) . . ?
B9 B3 B8 60.5(3) . . ?
C8 B3 B4 137.0(4) . . ?
C2 B3 B4 102.6(3) . . ?
C1 B3 B4 57.0(3) . . ?
B9 B3 B4 59.9(3) . . ?
B8 B3 B4 107.4(4) . . ?
C1 B4 B5 58.4(3) . . ?
C1 B4 B9 105.7(4) . . ?
B5 B4 B9 107.5(4) . . ?
C1 B4 B3 60.5(3) . . ?
B5 B4 B3 108.7(4) . . ?
B9 B4 B3 59.4(3) . . ?
C1 B4 B10 104.9(4) . . ?
B5 B4 B10 60.1(3) . . ?
B9 B4 B10 59.1(3) . . ?
B3 B4 B10 107.1(4) . . ?
C1 B4 H10A 123.4 . . ?
B5 B4 H10A 121.4 . . ?
B9 B4 H10A 123.0 . . ?
B3 B4 H10A 121.0 . . ?
B10 B4 H10A 123.3 . . ?
C1 B5 B4 58.8(3) . . ?
C1 B5 B10 105.7(4) . . ?
B4 B5 B10 60.8(3) . . ?
C1 B5 B11 105.4(4) . . ?
B4 B5 B11 109.4(4) . . ?
B10 B5 B11 60.9(3) . . ?
C1 B5 B6 59.9(3) . . ?
B4 B5 B6 109.0(4) . . ?
B10 B5 B6 108.0(4) . . ?
B11 B5 B6 58.8(3) . . ?
C1 B5 H10B 122.6 . . ?
B4 B5 H10B 120.3 . . ?
B10 B5 H10B 123.0 . . ?
B11 B5 H10B 123.1 . . ?
B6 B5 H10B 120.9 . . ?
C2 B6 C1 57.5(3) . . ?
C2 B6 B11 104.8(4) . . ?
C1 B6 B11 104.6(4) . . ?
C2 B6 B7 59.0(3) . . ?
C1 B6 B7 105.4(4) . . ?
B11 B6 B7 60.0(3) . . ?
C2 B6 B5 103.5(4) . . ?
C1 B6 B5 57.2(3) . . ?
B11 B6 B5 60.4(3) . . ?
B7 B6 B5 107.8(4) . . ?
C2 B6 H10C 123.4 . . ?
C1 B6 H10C 123.6 . . ?
B11 B6 H10C 124.1 . . ?
B7 B6 H10C 121.9 . . ?
B5 B6 H10C 123.6 . . ?
C2 B7 B11 104.1(4) . . ?
C2 B7 B6 58.5(3) . . ?
B11 B7 B6 59.7(3) . . ?
C2 B7 B8 59.4(3) . . ?
B11 B7 B8 107.7(4) . . ?
B6 B7 B8 108.4(4) . . ?
C2 B7 B12 104.4(4) . . ?
B11 B7 B12 60.4(3) . . ?
B6 B7 B12 108.2(4) . . ?
B8 B7 B12 59.2(3) . . ?
C2 B7 H10D 123.5 . . ?
B11 B7 H10D 123.6 . . ?
B6 B7 H10D 120.8 . . ?
B8 B7 H10D 121.1 . . ?
B12 B7 H10D 123.7 . . ?
C2 B8 B12 104.9(4) . . ?
C2 B8 B7 58.4(3) . . ?
B12 B8 B7 60.7(3) . . ?
C2 B8 B3 59.6(2) . . ?
B12 B8 B3 109.1(4) . . ?
B7 B8 B3 109.3(3) . . ?
C2 B8 B9 104.4(3) . . ?
B12 B8 B9 60.9(3) . . ?
B7 B8 B9 109.1(4) . . ?
B3 B8 B9 59.4(3) . . ?
C2 B8 H10E 122.0 . . ?
B12 B8 H10E 122.3 . . ?
B7 B8 H10E 117.1 . . ?
B3 B8 H10E 122.3 . . ?
B9 B8 H10E 126.3 . . ?
B10 B9 B3 109.5(4) . . ?
B10 B9 B4 60.9(3) . . ?
B3 B9 B4 60.6(3) . . ?
B10 B9 B8 106.8(4) . . ?
B3 B9 B8 60.2(3) . . ?
B4 B9 B8 107.7(4) . . ?
B10 B9 B12 59.8(3) . . ?
B3 B9 B12 107.9(4) . . ?
B4 B9 B12 108.1(4) . . ?
B8 B9 B12 58.6(3) . . ?
B10 B9 H10F 121.0 . . ?
B3 B9 H10F 121.5 . . ?
B4 B9 H10F 121.8 . . ?
B8 B9 H10F 122.7 . . ?
B12 B9 H10F 121.6 . . ?
B9 B10 B12 61.1(3) . . ?
B9 B10 B5 107.6(4) . . ?
B12 B10 B5 107.7(4) . . ?
B9 B10 B4 60.1(3) . . ?
B12 B10 B4 108.5(4) . . ?
B5 B10 B4 59.1(3) . . ?
B9 B10 B11 108.4(4) . . ?
B12 B10 B11 59.8(3) . . ?
B5 B10 B11 59.6(3) . . ?
B4 B10 B11 107.2(4) . . ?
B9 B10 H10G 121.7 . . ?
B12 B10 H10G 122.0 . . ?
B5 B10 H10G 121.6 . . ?
B4 B10 H10G 121.6 . . ?
B11 B10 H10G 121.9 . . ?
B6 B11 B7 60.3(3) . . ?
B6 B11 B5 60.8(3) . . ?
B7 B11 B5 108.3(4) . . ?
B6 B11 B12 108.6(4) . . ?
B7 B11 B12 60.4(3) . . ?
B5 B11 B12 107.1(4) . . ?
B6 B11 B10 108.5(4) . . ?
B7 B11 B10 107.8(4) . . ?
B5 B11 B10 59.5(3) . . ?
B12 B11 B10 59.2(3) . . ?
B6 B11 H10H 121.5 . . ?
B7 B11 H10H 122.3 . . ?
B5 B11 H10H 121.4 . . ?
B12 B11 H10H 122.0 . . ?
B10 B11 H10H 121.1 . . ?
B8 B12 B10 107.9(4) . . ?
B8 B12 B7 60.1(3) . . ?
B10 B12 B7 108.3(4) . . ?
B8 B12 B11 107.4(4) . . ?
B10 B12 B11 61.0(3) . . ?
B7 B12 B11 59.1(3) . . ?
B8 B12 B9 60.5(3) . . ?
B10 B12 B9 59.1(3) . . ?
B7 B12 B9 108.4(4) . . ?
B11 B12 B9 107.9(4) . . ?
B8 B12 H10I 122.0 . . ?
B10 B12 H10I 121.6 . . ?
B7 B12 H10I 121.4 . . ?
B11 B12 H10I 121.5 . . ?
B9 B12 H10I 122.2 . . ?
C2 C1 B5 110.0(4) . . ?
C2 C1 B4 110.9(3) . . ?
B5 C1 B4 62.8(3) . . ?
C2 C1 B6 60.0(3) . . ?
B5 C1 B6 62.9(3) . . ?
B4 C1 B6 114.7(4) . . ?
C2 C1 B3 61.3(3) . . ?
B5 C1 B3 113.7(4) . . ?
B4 C1 B3 62.4(3) . . ?
B6 C1 B3 113.2(3) . . ?
C2 C1 S2 118.8(3) . . ?
B5 C1 S2 118.8(3) . . ?
B4 C1 S2 122.8(3) . . ?
B6 C1 S2 113.5(3) . . ?
B3 C1 S2 120.9(3) . . ?
C1 C2 B6 62.5(3) . . ?
C1 C2 B7 112.2(3) . . ?
B6 C2 B7 62.5(3) . . ?
C1 C2 B8 111.3(3) . . ?
B6 C2 B8 114.1(4) . . ?
B7 C2 B8 62.3(3) . . ?
C1 C2 B3 62.4(3) . . ?
B6 C2 B3 116.3(4) . . ?
B7 C2 B3 114.6(4) . . ?
B8 C2 B3 62.0(3) . . ?
C1 C2 S1 112.6(3) . . ?
B6 C2 S1 121.3(3) . . ?
B7 C2 S1 128.5(3) . . ?
B8 C2 S1 120.2(3) . . ?
B3 C2 S1 107.7(3) . . ?
C4 C3 C7 108.3(5) . . ?
C4 C3 Co1 71.2(3) . . ?
C7 C3 Co1 70.7(3) . . ?
C4 C3 H3 125.9 . . ?
C7 C3 H3 125.9 . . ?
Co1 C3 H3 123.9 . . ?
C5 C4 C3 108.0(5) . . ?
C5 C4 Co1 71.7(3) . . ?
C3 C4 Co1 69.5(3) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Co1 C4 H4 124.4 . . ?
C4 C5 C6 108.1(5) . . ?
C4 C5 Co1 69.9(3) . . ?
C6 C5 Co1 69.6(3) . . ?
C4 C5 H5 125.9 . . ?
C6 C5 H5 125.9 . . ?
Co1 C5 H5 126.2 . . ?
C7 C6 C5 108.9(5) . . ?
C7 C6 Co1 70.4(3) . . ?
C5 C6 Co1 71.3(3) . . ?
C7 C6 H6 125.6 . . ?
C5 C6 H6 125.6 . . ?
Co1 C6 H6 124.3 . . ?
C6 C7 C3 106.7(5) . . ?
C6 C7 Co1 70.8(3) . . ?
C3 C7 Co1 69.3(3) . . ?
C6 C7 H7 126.7 . . ?
C3 C7 H7 126.7 . . ?
Co1 C7 H7 124.9 . . ?
C12 C8 C9 99.1(3) . . ?
C12 C8 B3 118.2(4) . . ?
C9 C8 B3 125.9(4) . . ?
C12 C8 C13 100.8(3) . . ?
C9 C8 C13 101.6(3) . . ?
B3 C8 C13 107.7(3) . . ?
C10 C9 C8 94.4(3) . . ?
C10 C9 H9A 112.8 . . ?
C8 C9 H9A 112.8 . . ?
C10 C9 H9B 112.8 . . ?
C8 C9 H9B 112.8 . . ?
H9A C9 H9B 110.3 . . ?
C11 C10 C9 100.7(4) . . ?
C11 C10 C14 108.0(4) . . ?
C9 C10 C14 98.7(3) . . ?
C11 C10 H10 115.7 . . ?
C9 C10 H10 115.7 . . ?
C14 C10 H10 115.7 . . ?
C12 C11 C10 108.1(4) . . ?
C12 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
C11 C12 C8 107.9(4) . . ?
C11 C12 H12 126.0 . . ?
C8 C12 H12 126.0 . . ?
C14 C13 C8 104.0(3) . . ?
C14 C13 S1 117.7(3) . . ?
C8 C13 S1 110.4(3) . . ?
C14 C13 H13 108.1 . . ?
C8 C13 H13 108.1 . . ?
S1 C13 H13 108.1 . . ?
C15 C14 C13 114.3(4) . . ?
C15 C14 C10 112.4(4) . . ?
C13 C14 C10 101.4(4) . . ?
C15 C14 H14 109.5 . . ?
C13 C14 H14 109.5 . . ?
C10 C14 H14 109.5 . . ?
O1 C15 C16 120.4(4) . . ?
O1 C15 C14 122.1(4) . . ?
C16 C15 C14 117.3(4) . . ?
C17 C16 C21 117.4(4) . . ?
C17 C16 C15 119.7(4) . . ?
C21 C16 C15 122.9(4) . . ?
C18 C17 C16 121.6(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C19 C18 C17 121.0(5) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C20 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C19 C20 C21 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.6(5) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C3 Co1 C7 40.1(2) . . ?
C3 Co1 C4 39.3(2) . . ?
C7 Co1 C4 66.4(2) . . ?
C3 Co1 C6 65.6(2) . . ?
C7 Co1 C6 38.8(2) . . ?
C4 Co1 C6 65.5(2) . . ?
C3 Co1 C5 65.1(2) . . ?
C7 Co1 C5 65.6(2) . . ?
C4 Co1 C5 38.4(2) . . ?
C6 Co1 C5 39.2(2) . . ?
C3 Co1 S2 98.58(16) . . ?
C7 Co1 S2 120.81(18) . . ?
C4 Co1 S2 111.23(16) . . ?
C6 Co1 S2 159.57(16) . . ?
C5 Co1 S2 147.37(17) . . ?
C3 Co1 S1 165.43(15) . . ?
C7 Co1 S1 130.58(18) . . ?
C4 Co1 S1 132.34(18) . . ?
C6 Co1 S1 100.48(15) . . ?
C5 Co1 S1 101.52(15) . . ?
S2 Co1 S1 95.94(5) . . ?
C2 S1 C13 92.87(19) . . ?
C2 S1 Co1 104.73(15) . . ?
C13 S1 Co1 110.04(15) . . ?
C1 S2 Co1 103.33(15) . . ?
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 C8 1.565(7) . ?
B3 C2 1.746(6) . ?
B3 C1 1.764(7) . ?
B3 B9 1.774(7) . ?
B3 B8 1.788(7) . ?
B3 B4 1.795(7) . ?
B4 C1 1.700(7) . ?
B4 B5 1.767(8) . ?
B4 B9 1.783(8) . ?
B4 B10 1.797(8) . ?
B4 H10A 0.9599 . ?
B5 C1 1.693(7) . ?
B5 B10 1.784(8) . ?
B5 B11 1.787(8) . ?
B5 B6 1.793(8) . ?
B5 H10B 0.9600 . ?
B6 C2 1.698(6) . ?
B6 C1 1.741(7) . ?
B6 B11 1.758(8) . ?
B6 B7 1.768(8) . ?
B6 H10C 0.9601 . ?
B7 C2 1.707(7) . ?
B7 B11 1.763(8) . ?
B7 B8 1.775(8) . ?
B7 B12 1.786(9) . ?
B7 H10D 0.9601 . ?
B8 C2 1.725(6) . ?
B8 B12 1.758(8) . ?
B8 B9 1.794(7) . ?
B8 H10E 0.9600 . ?
B9 B10 1.764(8) . ?
B9 B12 1.800(8) . ?
B9 H10F 0.9600 . ?
B10 B12 1.776(9) . ?
B10 B11 1.809(9) . ?
B10 H10G 0.9600 . ?
B11 B12 1.787(8) . ?
B11 H10H 0.9601 . ?
B12 H10I 0.9600 . ?
C1 C2 1.655(6) . ?
C1 S2 1.795(5) . ?
C2 S1 1.801(4) . ?
C3 C4 1.394(8) . ?
C3 C7 1.418(8) . ?
C3 Co1 2.060(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(8) . ?
C4 Co1 2.082(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(8) . ?
C5 Co1 2.105(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(8) . ?
C6 Co1 2.083(5) . ?
C6 H6 0.9300 . ?
C7 Co1 2.079(5) . ?
C7 H7 0.9300 . ?
C8 C12 1.528(6) . ?
C8 C9 1.540(6) . ?
C8 C13 1.579(6) . ?
C9 C10 1.535(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.501(6) . ?
C10 C14 1.578(6) . ?
C10 H10 0.9800 . ?
C11 C12 1.319(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.541(6) . ?
C13 S1 1.860(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.515(6) . ?
C14 H14 0.9800 . ?
C15 O1 1.189(5) . ?
C15 C16 1.495(6) . ?
C16 C17 1.379(6) . ?
C16 C21 1.401(6) . ?
C17 C18 1.367(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
Co1 S2 2.1699(15) . ?
Co1 S1 2.1835(14) . ?
