#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315334.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_4315334
loop_
_publ_author_name
'Yuguang Li'
'Qibai Jiang'
'Xiaolei Zhang'
'Yizhi Li'
'Hong Yan'
'Vladimir I. Bregadze'
_publ_contact_author_email       hyan1965@nju.edu.cn
_publ_contact_author_name        'Hong Yan'
_publ_section_title
;
 Stepwise and Selective Carborane Substitution in the B(3,6) Positions of
 a 16e CpCo Half-Sandwich Complex Containing a
 Chelatingortho-Carborane-1,2-dithiolate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3911
_journal_page_last               3917
_journal_paper_doi               10.1021/ic1001804
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C22 H27 B10 Co O5 S2'
_chemical_formula_sum            'C22 H27 B10 Co O5 S2'
_chemical_formula_weight         602.59
_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                 106.691(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.357(3)
_cell_length_b                   8.5356(17)
_cell_length_c                   21.208(4)
_cell_measurement_reflns_used    949
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      16.88
_cell_measurement_theta_min      2.59
_cell_volume                     2836.2(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15060
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  0.8461
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0452
_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)+(0.0600P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1183
_reflns_number_gt                3977
_reflns_number_total             5564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1001804_si_001_6.cif
_cod_data_source_block           complex-7
_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_database_code               4315334
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 0.8682(2) 0.3014(4) 0.94857(18) 0.0345(8) Uani 1 1 d . . .
B4 B 0.8885(2) 0.3983(5) 1.02513(18) 0.0376(8) Uani 1 1 d . . .
H10A H 0.9136 0.5008 1.0317 0.045 Uiso 1 1 d R . .
B5 B 0.8093(2) 0.3395(4) 1.06352(16) 0.0316(7) Uani 1 1 d . . .
H10B H 0.7906 0.4109 1.0915 0.038 Uiso 1 1 d R . .
B6 B 0.7385(2) 0.2128(4) 1.01135(17) 0.0347(8) Uani 1 1 d . . .
H10C H 0.6787 0.2092 1.0081 0.042 Uiso 1 1 d R . .
B7 B 0.7939(2) 0.0413(4) 1.00050(17) 0.0342(8) Uani 1 1 d . . .
H10D H 0.7657 -0.0584 0.9916 0.041 Uiso 1 1 d R . .
B8 B 0.8733(2) 0.0981(4) 0.96169(18) 0.0333(7) Uani 1 1 d . . .
H10E H 0.8874 0.0261 0.9316 0.040 Uiso 1 1 d R . .
B9 B 0.9448(2) 0.2270(5) 1.01556(18) 0.0361(8) Uani 1 1 d . . .
H10F H 1.0042 0.2303 1.0175 0.043 Uiso 1 1 d R . .
B10 B 0.9097(2) 0.2498(4) 1.08669(17) 0.0363(8) Uani 1 1 d . . .
H10G H 0.9494 0.2673 1.1292 0.044 Uiso 1 1 d R . .
B11 B 0.8165(2) 0.1390(4) 1.07683(17) 0.0354(8) Uani 1 1 d . . .
H10H H 0.8025 0.0920 1.1136 0.043 Uiso 1 1 d R . .
B12 B 0.9010(2) 0.0652(4) 1.04815(18) 0.0376(8) Uani 1 1 d . . .
H10I H 0.9351 -0.0225 1.0688 0.045 Uiso 1 1 d R . .
C1 C 0.77636(17) 0.1908(4) 0.94488(14) 0.0306(6) Uani 1 1 d . . .
C2 C 0.78394(19) 0.3650(4) 0.97996(14) 0.0334(7) Uani 1 1 d . . .
C3 C 0.6777(2) 0.6293(4) 0.79558(16) 0.0407(8) Uani 1 1 d . . .
H3 H 0.7138 0.7145 0.8193 0.049 Uiso 1 1 d R . .
C4 C 0.5903(2) 0.6108(4) 0.78931(16) 0.0405(7) Uani 1 1 d . . .
H4 H 0.5541 0.6832 0.8052 0.049 Uiso 1 1 d R . .
C5 C 0.5628(2) 0.4782(4) 0.75043(16) 0.0385(7) Uani 1 1 d . . .
H5 H 0.5041 0.4387 0.7359 0.046 Uiso 1 1 d R . .
C6 C 0.6336(2) 0.4082(4) 0.73628(15) 0.0377(7) Uani 1 1 d . . .
H6 H 0.6331 0.3129 0.7104 0.045 Uiso 1 1 d R . .
C7 C 0.7043(2) 0.5082(4) 0.76334(16) 0.0394(8) Uani 1 1 d . . .
H7 H 0.7626 0.4916 0.7610 0.047 Uiso 1 1 d R . .
C8 C 0.48226(19) 0.3532(4) 0.86741(15) 0.0333(7) Uani 1 1 d . . .
C9 C 0.57092(18) 0.3024(4) 0.86618(14) 0.0319(7) Uani 1 1 d . . .
C10 C 0.60160(18) 0.1617(4) 0.87746(15) 0.0342(7) Uani 1 1 d . . .
C11 C 0.5708(2) 0.0105(4) 0.89257(16) 0.0398(7) Uani 1 1 d . . .
C12 C 0.39868(19) 0.4319(4) 0.93550(16) 0.0391(7) Uani 1 1 d . . .
H12A H 0.3806 0.5294 0.9134 0.059 Uiso 1 1 calc R . .
H12B H 0.4035 0.4431 0.9815 0.059 Uiso 1 1 calc R . .
H12C H 0.3575 0.3520 0.9168 0.059 Uiso 1 1 calc R . .
C13 C 0.4561(2) -0.1156(4) 0.91890(15) 0.0376(7) Uani 1 1 d . . .
H13A H 0.4245 -0.1612 0.8777 0.056 Uiso 1 1 calc R . .
H13B H 0.4180 -0.0927 0.9447 0.056 Uiso 1 1 calc R . .
H13C H 0.4991 -0.1879 0.9424 0.056 Uiso 1 1 calc R . .
C14 C 0.88319(19) 0.3874(4) 0.88804(15) 0.0345(7) Uani 1 1 d . . .
H14 H 0.8523 0.4781 0.8727 0.041 Uiso 1 1 calc R . .
C15 C 0.93807(19) 0.3362(4) 0.85782(15) 0.0347(7) Uani 1 1 d . . .
H15 H 0.9634 0.2387 0.8691 0.042 Uiso 1 1 calc R . .
C16 C 0.96049(18) 0.4300(4) 0.80632(15) 0.0350(7) Uani 1 1 d . . .
C17 C 1.04735(18) 0.4067(4) 0.79495(14) 0.0332(7) Uani 1 1 d . . .
C18 C 1.07407(19) 0.5181(4) 0.75928(15) 0.0353(7) Uani 1 1 d . . .
H18 H 1.0394 0.6036 0.7425 0.042 Uiso 1 1 calc R . .
C19 C 1.15427(19) 0.5033(4) 0.74790(16) 0.0353(7) Uani 1 1 d . . .
H19 H 1.1735 0.5802 0.7246 0.042 Uiso 1 1 calc R . .
C20 C 1.20372(19) 0.3755(3) 0.77126(14) 0.0313(6) Uani 1 1 d . . .
H20 H 1.2559 0.3639 0.7625 0.038 Uiso 1 1 calc R . .
C21 C 1.17737(19) 0.2646(4) 0.80728(15) 0.0368(7) Uani 1 1 d . . .
H21 H 1.2122 0.1792 0.8239 0.044 Uiso 1 1 calc R . .
C22 C 1.0984(2) 0.2788(4) 0.81933(16) 0.0395(7) Uani 1 1 d . . .
H22 H 1.0801 0.2027 0.8436 0.047 Uiso 1 1 calc R . .
Co1 Co 0.65186(2) 0.42087(6) 0.83710(2) 0.03407(13) Uani 1 1 d . . .
O1 O 0.42282(13) 0.3596(3) 0.81920(10) 0.0361(5) Uani 1 1 d . . .
O2 O 0.48153(12) 0.3878(2) 0.92769(10) 0.0342(5) Uani 1 1 d . . .
O3 O 0.60506(14) -0.1125(3) 0.89182(10) 0.0380(5) Uani 1 1 d . . .
O4 O 0.49667(15) 0.0286(3) 0.90660(11) 0.0424(5) Uani 1 1 d . . .
O5 O 0.91290(12) 0.5304(2) 0.77571(10) 0.0322(5) Uani 1 1 d . . .
S1 S 0.70441(4) 0.17512(10) 0.86249(4) 0.03307(18) Uani 1 1 d . . .
S2 S 0.71668(5) 0.51809(10) 0.93797(4) 0.03669(19) 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'
S S 0.1246 0.1234 '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'
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
C14 B3 B9 127.1(3) . . ?
C14 B3 B8 125.8(3) . . ?
B9 B3 B8 61.0(2) . . ?
C14 B3 C1 123.5(3) . . ?
B9 B3 C1 104.4(2) . . ?
B8 B3 C1 58.47(19) . . ?
C14 B3 B4 120.3(3) . . ?
B9 B3 B4 61.0(2) . . ?
B8 B3 B4 109.2(3) . . ?
C1 B3 B4 103.0(2) . . ?
C14 B3 C2 119.1(3) . . ?
B9 B3 C2 105.2(2) . . ?
B8 B3 C2 104.4(2) . . ?
C1 B3 C2 55.67(18) . . ?
B4 B3 C2 58.30(18) . . ?
C2 B4 B3 61.21(19) . . ?
C2 B4 B9 105.4(3) . . ?
B3 B4 B9 58.3(2) . . ?
C2 B4 B10 104.1(3) . . ?
B3 B4 B10 106.7(3) . . ?
B9 B4 B10 59.9(2) . . ?
C2 B4 B5 58.32(18) . . ?
B3 B4 B5 108.5(3) . . ?
B9 B4 B5 106.9(3) . . ?
B10 B4 B5 58.7(2) . . ?
C2 B4 H10A 123.0 . . ?
B3 B4 H10A 121.3 . . ?
B9 B4 H10A 123.7 . . ?
B10 B4 H10A 123.9 . . ?
B5 B4 H10A 121.7 . . ?
C2 B5 B6 59.99(19) . . ?
C2 B5 B11 106.2(2) . . ?
B6 B5 B11 59.3(2) . . ?
C2 B5 B10 105.9(2) . . ?
B6 B5 B10 107.9(3) . . ?
B11 B5 B10 60.5(2) . . ?
C2 B5 B4 59.04(19) . . ?
B6 B5 B4 108.9(2) . . ?
B11 B5 B4 109.1(3) . . ?
B10 B5 B4 60.4(2) . . ?
C2 B5 H10B 122.3 . . ?
B6 B5 H10B 121.2 . . ?
B11 B5 H10B 123.0 . . ?
B10 B5 H10B 122.9 . . ?
B4 B5 H10B 120.3 . . ?
C1 B6 B11 105.5(2) . . ?
C1 B6 C2 57.58(19) . . ?
B11 B6 C2 106.7(3) . . ?
C1 B6 B5 105.2(2) . . ?
B11 B6 B5 60.4(2) . . ?
C2 B6 B5 59.5(2) . . ?
C1 B6 B7 58.72(18) . . ?
B11 B6 B7 60.8(2) . . ?
C2 B6 B7 106.2(2) . . ?
B5 B6 B7 109.0(3) . . ?
C1 B6 H10C 122.8 . . ?
B11 B6 H10C 123.5 . . ?
C2 B6 H10C 122.6 . . ?
B5 B6 H10C 123.1 . . ?
B7 B6 H10C 120.8 . . ?
C1 B7 B11 103.3(3) . . ?
C1 B7 B12 104.6(2) . . ?
B11 B7 B12 60.5(2) . . ?
C1 B7 B6 58.73(19) . . ?
B11 B7 B6 58.0(2) . . ?
B12 B7 B6 106.9(3) . . ?
C1 B7 B8 58.68(18) . . ?
B11 B7 B8 107.8(3) . . ?
B12 B7 B8 60.0(2) . . ?
B6 B7 B8 107.6(3) . . ?
C1 B7 H10D 123.5 . . ?
B11 B7 H10D 124.2 . . ?
B12 B7 H10D 123.8 . . ?
B6 B7 H10D 121.6 . . ?
B8 B7 H10D 121.3 . . ?
C1 B8 B3 60.79(19) . . ?
C1 B8 B9 104.4(3) . . ?
B3 B8 B9 58.6(2) . . ?
C1 B8 B12 103.5(2) . . ?
B3 B8 B12 107.8(3) . . ?
B9 B8 B12 60.4(2) . . ?
C1 B8 B7 58.09(18) . . ?
B3 B8 B7 109.4(2) . . ?
B9 B8 B7 107.7(3) . . ?
B12 B8 B7 59.2(2) . . ?
C1 B8 H10E 122.8 . . ?
B3 B8 H10E 122.5 . . ?
B9 B8 H10E 126.0 . . ?
B12 B8 H10E 123.0 . . ?
B7 B8 H10E 118.4 . . ?
B3 B9 B8 60.4(2) . . ?
B3 B9 B4 60.7(2) . . ?
B8 B9 B4 108.6(2) . . ?
B3 B9 B10 108.9(2) . . ?
B8 B9 B10 107.6(3) . . ?
B4 B9 B10 60.3(2) . . ?
B3 B9 B12 109.0(3) . . ?
B8 B9 B12 60.2(2) . . ?
B4 B9 B12 108.3(3) . . ?
B10 B9 B12 59.4(2) . . ?
B3 B9 H10F 120.8 . . ?
B8 B9 H10F 121.3 . . ?
B4 B9 H10F 121.6 . . ?
B10 B9 H10F 122.1 . . ?
B12 B9 H10F 121.3 . . ?
B5 B10 B11 59.3(2) . . ?
B5 B10 B12 108.5(3) . . ?
B11 B10 B12 60.7(2) . . ?
B5 B10 B9 108.5(2) . . ?
B11 B10 B9 108.8(3) . . ?
B12 B10 B9 60.7(2) . . ?
B5 B10 B4 60.9(2) . . ?
B11 B10 B4 108.5(2) . . ?
B12 B10 B4 108.9(3) . . ?
B9 B10 B4 59.8(2) . . ?
B5 B10 H10G 121.5 . . ?
B11 B10 H10G 121.7 . . ?
B12 B10 H10G 121.2 . . ?
B9 B10 H10G 121.4 . . ?
B4 B10 H10G 121.0 . . ?
B6 B11 B5 60.3(2) . . ?
B6 B11 B10 108.5(3) . . ?
B5 B11 B10 60.2(2) . . ?
B6 B11 B7 61.2(2) . . ?
B5 B11 B7 109.3(2) . . ?
B10 B11 B7 108.1(2) . . ?
B6 B11 B12 108.9(2) . . ?
B5 B11 B12 108.5(3) . . ?
B10 B11 B12 59.8(2) . . ?
B7 B11 B12 59.8(2) . . ?
B6 B11 H10H 121.1 . . ?
B5 B11 H10H 121.6 . . ?
B10 B11 H10H 121.9 . . ?
B7 B11 H10H 120.8 . . ?
B12 B11 H10H 121.3 . . ?
B10 B12 B7 107.7(2) . . ?
B10 B12 B11 59.5(2) . . ?
B7 B12 B11 59.7(2) . . ?
B10 B12 B8 107.4(3) . . ?
B7 B12 B8 60.78(19) . . ?
B11 B12 B8 107.7(2) . . ?
B10 B12 B9 60.0(2) . . ?
B7 B12 B9 108.1(2) . . ?
B11 B12 B9 107.3(3) . . ?
B8 B12 B9 59.4(2) . . ?
B10 B12 H10I 121.8 . . ?
B7 B12 H10I 121.5 . . ?
B11 B12 H10I 121.9 . . ?
B8 B12 H10I 122.3 . . ?
B9 B12 H10I 122.2 . . ?
C2 C1 B7 112.7(2) . . ?
C2 C1 B6 61.75(19) . . ?
B7 C1 B6 62.55(19) . . ?
C2 C1 B8 112.1(2) . . ?
B7 C1 B8 63.24(19) . . ?
B6 C1 B8 114.4(2) . . ?
C2 C1 B3 62.84(19) . . ?
B7 C1 B3 113.6(2) . . ?
B6 C1 B3 114.4(2) . . ?
B8 C1 B3 60.74(19) . . ?
C2 C1 S1 116.5(2) . . ?
B7 C1 S1 123.1(2) . . ?
B6 C1 S1 121.09(19) . . ?
B8 C1 S1 118.2(2) . . ?
B3 C1 S1 113.16(19) . . ?
C1 C2 B5 108.4(2) . . ?
C1 C2 B6 60.67(19) . . ?
B5 C2 B6 60.5(2) . . ?
C1 C2 B4 109.4(2) . . ?
B5 C2 B4 62.6(2) . . ?
B6 C2 B4 112.2(2) . . ?
C1 C2 S2 118.8(2) . . ?
B5 C2 S2 122.9(2) . . ?
B6 C2 S2 118.4(2) . . ?
B4 C2 S2 122.0(2) . . ?
C1 C2 B3 61.50(18) . . ?
B5 C2 B3 111.4(2) . . ?
B6 C2 B3 112.4(2) . . ?
B4 C2 B3 60.5(2) . . ?
S2 C2 B3 118.2(2) . . ?
C7 C3 C4 109.0(3) . . ?
C7 C3 Co1 72.5(2) . . ?
C4 C3 Co1 67.66(19) . . ?
C7 C3 H3 125.6 . . ?
C4 C3 H3 125.4 . . ?
Co1 C3 H3 125.6 . . ?
C5 C4 C3 107.0(3) . . ?
C5 C4 Co1 71.07(19) . . ?
C3 C4 Co1 72.28(19) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.5 . . ?
Co1 C4 H4 126.6 . . ?
C4 C5 C6 108.9(3) . . ?
C4 C5 Co1 68.82(19) . . ?
C6 C5 Co1 70.95(18) . . ?
C4 C5 H5 125.8 . . ?
C6 C5 H5 125.2 . . ?
Co1 C5 H5 125.4 . . ?
C5 C6 C7 106.4(3) . . ?
C5 C6 Co1 69.07(18) . . ?
C7 C6 Co1 72.07(19) . . ?
C5 C6 H6 126.6 . . ?
C7 C6 H6 126.8 . . ?
Co1 C6 H6 126.6 . . ?
C3 C7 C6 108.4(3) . . ?
C3 C7 Co1 69.26(19) . . ?
C6 C7 Co1 68.44(18) . . ?
C3 C7 H7 125.7 . . ?
C6 C7 H7 125.8 . . ?
Co1 C7 H7 126.3 . . ?
O1 C8 O2 126.2(3) . . ?
O1 C8 C9 123.0(3) . . ?
O2 C8 C9 110.8(3) . . ?
C10 C9 C8 125.5(3) . . ?
C10 C9 Co1 106.5(2) . . ?
C8 C9 Co1 127.6(2) . . ?
C9 C10 C11 136.2(3) . . ?
C9 C10 S1 103.9(2) . . ?
C11 C10 S1 119.7(2) . . ?
O3 C11 O4 124.3(3) . . ?
O3 C11 C10 125.8(3) . . ?
O4 C11 C10 109.9(3) . . ?
O2 C12 H12A 109.5 . . ?
O2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 B3 122.3(3) . . ?
C15 C14 H14 118.8 . . ?
B3 C14 H14 118.8 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
O5 C16 C15 121.3(3) . . ?
O5 C16 C17 119.5(3) . . ?
C15 C16 C17 119.1(3) . . ?
C18 C17 C22 120.2(3) . . ?
C18 C17 C16 117.4(3) . . ?
C22 C17 C16 122.4(3) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 119.5(3) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C9 Co1 C4 107.18(13) . . ?
C9 Co1 C5 92.05(13) . . ?
C4 Co1 C5 40.11(14) . . ?
C9 Co1 C6 113.46(13) . . ?
C4 Co1 C6 67.77(13) . . ?
C5 Co1 C6 39.98(12) . . ?
C9 Co1 C3 146.65(13) . . ?
C4 Co1 C3 40.06(13) . . ?
C5 Co1 C3 66.10(13) . . ?
C6 Co1 C3 66.14(13) . . ?
C9 Co1 C7 152.94(13) . . ?
C4 Co1 C7 66.27(13) . . ?
C5 Co1 C7 65.73(13) . . ?
C6 Co1 C7 39.49(13) . . ?
C3 Co1 C7 38.23(13) . . ?
C9 Co1 S2 93.98(9) . . ?
C4 Co1 S2 102.20(10) . . ?
C5 Co1 S2 141.44(10) . . ?
C6 Co1 S2 152.38(10) . . ?
C3 Co1 S2 89.40(9) . . ?
C7 Co1 S2 112.99(10) . . ?
C9 Co1 S1 71.58(10) . . ?
C4 Co1 S1 163.65(10) . . ?
C5 Co1 S1 123.78(10) . . ?
C6 Co1 S1 97.39(9) . . ?
C3 Co1 S1 141.31(10) . . ?
C7 Co1 S1 107.06(9) . . ?
S2 Co1 S1 94.14(3) . . ?
C8 O2 C12 115.8(2) . . ?
C11 O4 C13 115.5(3) . . ?
C10 S1 C1 102.44(13) . . ?
C10 S1 Co1 77.98(11) . . ?
C1 S1 Co1 104.91(11) . . ?
C2 S2 Co1 105.07(11) . . ?
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 C14 1.558(5) . ?
B3 B9 1.724(5) . ?
B3 B8 1.756(5) . ?
B3 C1 1.757(5) . ?
B3 B4 1.766(5) . ?
B3 C2 1.779(4) . ?
B4 C2 1.727(5) . ?
B4 B9 1.771(5) . ?
B4 B10 1.780(5) . ?
B4 B5 1.789(5) . ?
B4 H10A 0.9599 . ?
B5 C2 1.714(4) . ?
B5 B6 1.732(5) . ?
B5 B11 1.734(5) . ?
B5 B10 1.750(5) . ?
B5 H10B 0.9600 . ?
B6 C1 1.705(4) . ?
B6 B11 1.713(5) . ?
B6 C2 1.723(5) . ?
B6 B7 1.770(5) . ?
B6 H10C 0.9600 . ?
B7 C1 1.705(5) . ?
B7 B11 1.763(5) . ?
B7 B12 1.765(5) . ?
B7 B8 1.794(5) . ?
B7 H10D 0.9600 . ?
B8 C1 1.716(4) . ?
B8 B9 1.766(5) . ?
B8 B12 1.780(5) . ?
B8 H10E 0.9601 . ?
B9 B10 1.773(5) . ?
B9 B12 1.785(5) . ?
B9 H10F 0.9601 . ?
B10 B11 1.755(5) . ?
B10 B12 1.762(5) . ?
B10 H10G 0.9599 . ?
B11 B12 1.777(5) . ?
B11 H10H 0.9599 . ?
B12 H10I 0.9600 . ?
C1 C2 1.651(4) . ?
C1 S1 1.810(3) . ?
C2 S2 1.774(3) . ?
C3 C7 1.377(5) . ?
C3 C4 1.406(5) . ?
C3 Co1 2.082(3) . ?
C3 H3 0.9801 . ?
C4 C5 1.396(5) . ?
C4 Co1 2.021(3) . ?
C4 H4 0.9801 . ?
C5 C6 1.410(4) . ?
C5 Co1 2.050(3) . ?
C5 H5 0.9800 . ?
C6 C7 1.419(5) . ?
C6 Co1 2.075(3) . ?
C6 H6 0.9800 . ?
C7 Co1 2.123(3) . ?
C7 H7 0.9801 . ?
C8 O1 1.193(4) . ?
C8 O2 1.315(3) . ?
C8 C9 1.521(4) . ?
C9 C10 1.297(4) . ?
C9 Co1 1.904(3) . ?
C10 C11 1.454(5) . ?
C10 S1 1.802(3) . ?
C11 O3 1.193(4) . ?
C11 O4 1.338(4) . ?
C12 O2 1.461(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O4 1.457(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.318(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.483(4) . ?
C15 H15 0.9300 . ?
C16 O5 1.213(4) . ?
C16 C17 1.521(4) . ?
C17 C18 1.363(4) . ?
C17 C22 1.381(4) . ?
C18 C19 1.406(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.361(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
Co1 S2 2.2551(10) . ?
Co1 S1 2.2722(10) . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 B3 B4 C2 107.6(3) . . . . ?
B9 B3 B4 C2 -134.1(3) . . . . ?
B8 B3 B4 C2 -95.4(3) . . . . ?
C1 B3 B4 C2 -34.6(2) . . . . ?
C14 B3 B4 B9 -118.4(3) . . . . ?
B8 B3 B4 B9 38.6(2) . . . . ?
C1 B3 B4 B9 99.4(3) . . . . ?
C2 B3 B4 B9 134.1(3) . . . . ?
C14 B3 B4 B10 -155.2(3) . . . . ?
B9 B3 B4 B10 -36.9(2) . . . . ?
B8 B3 B4 B10 1.8(3) . . . . ?
C1 B3 B4 B10 62.5(3) . . . . ?
C2 B3 B4 B10 97.2(3) . . . . ?
C14 B3 B4 B5 142.9(3) . . . . ?
B9 B3 B4 B5 -98.8(3) . . . . ?
B8 B3 B4 B5 -60.1(3) . . . . ?
C1 B3 B4 B5 0.7(3) . . . . ?
C2 B3 B4 B5 35.3(2) . . . . ?
B3 B4 B5 C2 -36.5(2) . . . . ?
B9 B4 B5 C2 -98.0(3) . . . . ?
B10 B4 B5 C2 -135.2(3) . . . . ?
C2 B4 B5 B6 34.8(2) . . . . ?
B3 B4 B5 B6 -1.7(3) . . . . ?
B9 B4 B5 B6 -63.2(3) . . . . ?
B10 B4 B5 B6 -100.4(3) . . . . ?
C2 B4 B5 B11 97.8(3) . . . . ?
B3 B4 B5 B11 61.3(3) . . . . ?
B9 B4 B5 B11 -0.2(3) . . . . ?
B10 B4 B5 B11 -37.3(2) . . . . ?
C2 B4 B5 B10 135.2(3) . . . . ?
B3 B4 B5 B10 98.6(3) . . . . ?
B9 B4 B5 B10 37.1(2) . . . . ?
C2 B5 B6 C1 36.4(2) . . . . ?
B11 B5 B6 C1 -99.4(3) . . . . ?
B10 B5 B6 C1 -62.0(3) . . . . ?
B4 B5 B6 C1 2.0(3) . . . . ?
C2 B5 B6 B11 135.9(3) . . . . ?
B10 B5 B6 B11 37.4(2) . . . . ?
B4 B5 B6 B11 101.4(3) . . . . ?
B11 B5 B6 C2 -135.9(3) . . . . ?
B10 B5 B6 C2 -98.4(3) . . . . ?
B4 B5 B6 C2 -34.4(2) . . . . ?
C2 B5 B6 B7 98.0(3) . . . . ?
B11 B5 B6 B7 -37.8(2) . . . . ?
B10 B5 B6 B7 -0.4(3) . . . . ?
B4 B5 B6 B7 63.6(3) . . . . ?
B11 B6 B7 C1 -134.2(3) . . . . ?
C2 B6 B7 C1 -33.9(2) . . . . ?
B5 B6 B7 C1 -96.6(3) . . . . ?
C1 B6 B7 B11 134.2(3) . . . . ?
C2 B6 B7 B11 100.3(3) . . . . ?
B5 B6 B7 B11 37.7(2) . . . . ?
C1 B6 B7 B12 97.1(3) . . . . ?
B11 B6 B7 B12 -37.2(2) . . . . ?
C2 B6 B7 B12 63.2(3) . . . . ?
B5 B6 B7 B12 0.5(3) . . . . ?
C1 B6 B7 B8 33.9(2) . . . . ?
B11 B6 B7 B8 -100.3(3) . . . . ?
C2 B6 B7 B8 0.0(3) . . . . ?
B5 B6 B7 B8 -62.7(3) . . . . ?
C14 B3 B8 C1 -110.8(3) . . . . ?
B9 B3 B8 C1 132.4(2) . . . . ?
B4 B3 B8 C1 93.8(2) . . . . ?
C2 B3 B8 C1 32.8(2) . . . . ?
C14 B3 B8 B9 116.8(3) . . . . ?
C1 B3 B8 B9 -132.4(2) . . . . ?
B4 B3 B8 B9 -38.6(2) . . . . ?
C2 B3 B8 B9 -99.6(3) . . . . ?
C14 B3 B8 B12 153.4(3) . . . . ?
B9 B3 B8 B12 36.6(2) . . . . ?
C1 B3 B8 B12 -95.8(2) . . . . ?
B4 B3 B8 B12 -2.0(3) . . . . ?
C2 B3 B8 B12 -63.0(3) . . . . ?
C14 B3 B8 B7 -143.8(3) . . . . ?
B9 B3 B8 B7 99.4(3) . . . . ?
C1 B3 B8 B7 -33.0(2) . . . . ?
B4 B3 B8 B7 60.8(3) . . . . ?
C2 B3 B8 B7 -0.2(3) . . . . ?
B11 B7 B8 C1 -95.1(3) . . . . ?
B12 B7 B8 C1 -133.7(3) . . . . ?
B6 B7 B8 C1 -33.9(2) . . . . ?
C1 B7 B8 B3 34.1(2) . . . . ?
B11 B7 B8 B3 -61.0(3) . . . . ?
B12 B7 B8 B3 -99.6(3) . . . . ?
B6 B7 B8 B3 0.2(3) . . . . ?
C1 B7 B8 B9 96.2(3) . . . . ?
B11 B7 B8 B9 1.1(3) . . . . ?
B12 B7 B8 B9 -37.5(2) . . . . ?
B6 B7 B8 B9 62.3(3) . . . . ?
C1 B7 B8 B12 133.7(3) . . . . ?
B11 B7 B8 B12 38.6(2) . . . . ?
B6 B7 B8 B12 99.8(3) . . . . ?
C14 B3 B9 B8 -114.7(4) . . . . ?
C1 B3 B9 B8 40.5(2) . . . . ?
B4 B3 B9 B8 137.6(3) . . . . ?
C2 B3 B9 B8 98.3(3) . . . . ?
C14 B3 B9 B4 107.7(4) . . . . ?
B8 B3 B9 B4 -137.6(3) . . . . ?
C1 B3 B9 B4 -97.1(3) . . . . ?
C2 B3 B9 B4 -39.3(2) . . . . ?
C14 B3 B9 B10 145.3(3) . . . . ?
B8 B3 B9 B10 -100.0(3) . . . . ?
C1 B3 B9 B10 -59.4(3) . . . . ?
B4 B3 B9 B10 37.6(3) . . . . ?
C2 B3 B9 B10 -1.7(3) . . . . ?
C14 B3 B9 B12 -151.5(3) . . . . ?
B8 B3 B9 B12 -36.8(2) . . . . ?
C1 B3 B9 B12 3.7(3) . . . . ?
B4 B3 B9 B12 100.8(3) . . . . ?
C2 B3 B9 B12 61.5(3) . . . . ?
C1 B8 B9 B3 -41.7(2) . . . . ?
B12 B8 B9 B3 -139.3(3) . . . . ?
B7 B8 B9 B3 -102.3(3) . . . . ?
C1 B8 B9 B4 -3.4(3) . . . . ?
B3 B8 B9 B4 38.4(2) . . . . ?
B12 B8 B9 B4 -100.9(3) . . . . ?
B7 B8 B9 B4 -64.0(3) . . . . ?
C1 B8 B9 B10 60.5(3) . . . . ?
B3 B8 B9 B10 102.2(3) . . . . ?
B12 B8 B9 B10 -37.1(2) . . . . ?
B7 B8 B9 B10 -0.1(3) . . . . ?
C1 B8 B9 B12 97.5(2) . . . . ?
B3 B8 B9 B12 139.3(3) . . . . ?
B7 B8 B9 B12 36.9(2) . . . . ?
C2 B4 B9 B3 40.8(2) . . . . ?
B10 B4 B9 B3 138.4(3) . . . . ?
B5 B4 B9 B3 101.7(3) . . . . ?
C2 B4 B9 B8 2.6(3) . . . . ?
B3 B4 B9 B8 -38.2(2) . . . . ?
B10 B4 B9 B8 100.1(3) . . . . ?
B5 B4 B9 B8 63.5(3) . . . . ?
C2 B4 B9 B10 -97.6(3) . . . . ?
B3 B4 B9 B10 -138.4(3) . . . . ?
B5 B4 B9 B10 -36.6(2) . . . . ?
C2 B4 B9 B12 -61.2(3) . . . . ?
B3 B4 B9 B12 -102.0(3) . . . . ?
B10 B4 B9 B12 36.3(2) . . . . ?
B5 B4 B9 B12 -0.3(3) . . . . ?
C2 B5 B10 B11 -99.9(3) . . . . ?
B6 B5 B10 B11 -36.9(2) . . . . ?
B4 B5 B10 B11 -138.8(3) . . . . ?
C2 B5 B10 B12 -62.8(3) . . . . ?
B6 B5 B10 B12 0.1(3) . . . . ?
B11 B5 B10 B12 37.0(2) . . . . ?
B4 B5 B10 B12 -101.8(3) . . . . ?
C2 B5 B10 B9 1.5(3) . . . . ?
B6 B5 B10 B9 64.5(3) . . . . ?
B11 B5 B10 B9 101.3(3) . . . . ?
B4 B5 B10 B9 -37.5(3) . . . . ?
C2 B5 B10 B4 39.0(2) . . . . ?
B6 B5 B10 B4 101.9(3) . . . . ?
B11 B5 B10 B4 138.8(3) . . . . ?
B3 B9 B10 B5 0.2(4) . . . . ?
B8 B9 B10 B5 -63.8(3) . . . . ?
B4 B9 B10 B5 38.0(2) . . . . ?
B12 B9 B10 B5 -101.2(3) . . . . ?
B3 B9 B10 B11 63.1(3) . . . . ?
B8 B9 B10 B11 -0.9(3) . . . . ?
B4 B9 B10 B11 100.9(3) . . . . ?
B12 B9 B10 B11 -38.3(2) . . . . ?
B3 B9 B10 B12 101.4(3) . . . . ?
B8 B9 B10 B12 37.4(2) . . . . ?
B4 B9 B10 B12 139.2(3) . . . . ?
B3 B9 B10 B4 -37.8(3) . . . . ?
B8 B9 B10 B4 -101.8(3) . . . . ?
B12 B9 B10 B4 -139.2(3) . . . . ?
C2 B4 B10 B5 -38.2(2) . . . . ?
B3 B4 B10 B5 -101.9(3) . . . . ?
B9 B4 B10 B5 -138.1(3) . . . . ?
C2 B4 B10 B11 -1.6(3) . . . . ?
B3 B4 B10 B11 -65.3(3) . . . . ?
B9 B4 B10 B11 -101.5(3) . . . . ?
B5 B4 B10 B11 36.6(2) . . . . ?
C2 B4 B10 B12 62.9(3) . . . . ?
B3 B4 B10 B12 -0.8(3) . . . . ?
B9 B4 B10 B12 -37.0(2) . . . . ?
B5 B4 B10 B12 101.1(3) . . . . ?
C2 B4 B10 B9 99.9(3) . . . . ?
B3 B4 B10 B9 36.2(2) . . . . ?
B5 B4 B10 B9 138.1(3) . . . . ?
C1 B6 B11 B5 98.9(3) . . . . ?
C2 B6 B11 B5 38.8(2) . . . . ?
B7 B6 B11 B5 138.4(3) . . . . ?
C1 B6 B11 B10 61.5(3) . . . . ?
C2 B6 B11 B10 1.3(3) . . . . ?
B5 B6 B11 B10 -37.4(2) . . . . ?
B7 B6 B11 B10 100.9(3) . . . . ?
C1 B6 B11 B7 -39.5(2) . . . . ?
C2 B6 B11 B7 -99.6(3) . . . . ?
B5 B6 B11 B7 -138.4(3) . . . . ?
C1 B6 B11 B12 -2.1(3) . . . . ?
C2 B6 B11 B12 -62.2(3) . . . . ?
B5 B6 B11 B12 -101.0(3) . . . . ?
B7 B6 B11 B12 37.4(3) . . . . ?
C2 B5 B11 B6 -38.9(2) . . . . ?
B10 B5 B11 B6 -138.4(2) . . . . ?
B4 B5 B11 B6 -101.1(3) . . . . ?
C2 B5 B11 B10 99.5(3) . . . . ?
B6 B5 B11 B10 138.4(2) . . . . ?
B4 B5 B11 B10 37.3(2) . . . . ?
C2 B5 B11 B7 -0.8(3) . . . . ?
B6 B5 B11 B7 38.1(2) . . . . ?
B10 B5 B11 B7 -100.3(3) . . . . ?
B4 B5 B11 B7 -63.0(3) . . . . ?
C2 B5 B11 B12 62.8(3) . . . . ?
B6 B5 B11 B12 101.7(3) . . . . ?
B10 B5 B11 B12 -36.7(2) . . . . ?
B4 B5 B11 B12 0.6(3) . . . . ?
B5 B10 B11 B6 37.5(2) . . . . ?
B12 B10 B11 B6 -101.6(3) . . . . ?
B9 B10 B11 B6 -63.3(3) . . . . ?
B4 B10 B11 B6 0.2(3) . . . . ?
B12 B10 B11 B5 -139.1(3) . . . . ?
B9 B10 B11 B5 -100.8(3) . . . . ?
B4 B10 B11 B5 -37.3(2) . . . . ?
B5 B10 B11 B7 102.4(3) . . . . ?
B12 B10 B11 B7 -36.7(2) . . . . ?
B9 B10 B11 B7 1.6(3) . . . . ?
B4 B10 B11 B7 65.0(3) . . . . ?
B5 B10 B11 B12 139.1(3) . . . . ?
B9 B10 B11 B12 38.3(2) . . . . ?
B4 B10 B11 B12 101.8(3) . . . . ?
C1 B7 B11 B6 39.0(2) . . . . ?
B12 B7 B11 B6 138.4(3) . . . . ?
B8 B7 B11 B6 100.0(3) . . . . ?
C1 B7 B11 B5 1.3(3) . . . . ?
B12 B7 B11 B5 100.7(3) . . . . ?
B6 B7 B11 B5 -37.7(2) . . . . ?
B8 B7 B11 B5 62.3(3) . . . . ?
C1 B7 B11 B10 -62.6(3) . . . . ?
B12 B7 B11 B10 36.7(2) . . . . ?
B6 B7 B11 B10 -101.6(3) . . . . ?
B8 B7 B11 B10 -1.7(3) . . . . ?
C1 B7 B11 B12 -99.4(2) . . . . ?
B6 B7 B11 B12 -138.4(3) . . . . ?
B8 B7 B11 B12 -38.4(2) . . . . ?
B5 B10 B12 B7 0.2(3) . . . . ?
B11 B10 B12 B7 36.6(2) . . . . ?
B9 B10 B12 B7 -101.1(3) . . . . ?
B4 B10 B12 B7 -64.5(3) . . . . ?
B5 B10 B12 B11 -36.4(2) . . . . ?
B9 B10 B12 B11 -137.7(3) . . . . ?
B4 B10 B12 B11 -101.1(3) . . . . ?
B5 B10 B12 B8 64.2(3) . . . . ?
B11 B10 B12 B8 100.7(3) . . . . ?
B9 B10 B12 B8 -37.0(2) . . . . ?
B4 B10 B12 B8 -0.4(3) . . . . ?
B5 B10 B12 B9 101.3(3) . . . . ?
B11 B10 B12 B9 137.7(3) . . . . ?
B4 B10 B12 B9 36.6(2) . . . . ?
C1 B7 B12 B10 60.8(3) . . . . ?
B11 B7 B12 B10 -36.5(2) . . . . ?
B6 B7 B12 B10 -0.4(3) . . . . ?
B8 B7 B12 B10 100.5(3) . . . . ?
C1 B7 B12 B11 97.3(3) . . . . ?
B6 B7 B12 B11 36.1(2) . . . . ?
B8 B7 B12 B11 136.9(3) . . . . ?
C1 B7 B12 B8 -39.7(2) . . . . ?
B11 B7 B12 B8 -136.9(3) . . . . ?
B6 B7 B12 B8 -100.9(3) . . . . ?
C1 B7 B12 B9 -2.5(3) . . . . ?
B11 B7 B12 B9 -99.8(3) . . . . ?
B6 B7 B12 B9 -63.7(3) . . . . ?
B8 B7 B12 B9 37.1(2) . . . . ?
B6 B11 B12 B10 100.9(3) . . . . ?
B5 B11 B12 B10 36.8(2) . . . . ?
B7 B11 B12 B10 138.9(3) . . . . ?
B6 B11 B12 B7 -38.0(3) . . . . ?
B5 B11 B12 B7 -102.1(3) . . . . ?
B10 B11 B12 B7 -138.9(3) . . . . ?
B6 B11 B12 B8 0.7(4) . . . . ?
B5 B11 B12 B8 -63.3(3) . . . . ?
B10 B11 B12 B8 -100.2(3) . . . . ?
B7 B11 B12 B8 38.7(2) . . . . ?
B6 B11 B12 B9 63.3(3) . . . . ?
B5 B11 B12 B9 -0.8(3) . . . . ?
B10 B11 B12 B9 -37.6(2) . . . . ?
B7 B11 B12 B9 101.3(3) . . . . ?
C1 B8 B12 B10 -61.8(3) . . . . ?
B3 B8 B12 B10 1.5(3) . . . . ?
B9 B8 B12 B10 37.3(2) . . . . ?
B7 B8 B12 B10 -100.9(3) . . . . ?
C1 B8 B12 B7 39.1(2) . . . . ?
B3 B8 B12 B7 102.4(3) . . . . ?
B9 B8 B12 B7 138.2(3) . . . . ?
C1 B8 B12 B11 0.9(3) . . . . ?
B3 B8 B12 B11 64.2(3) . . . . ?
B9 B8 B12 B11 100.0(3) . . . . ?
B7 B8 B12 B11 -38.2(3) . . . . ?
C1 B8 B12 B9 -99.1(3) . . . . ?
B3 B8 B12 B9 -35.8(2) . . . . ?
B7 B8 B12 B9 -138.2(3) . . . . ?
B3 B9 B12 B10 -101.2(3) . . . . ?
B8 B9 B12 B10 -138.1(2) . . . . ?
B4 B9 B12 B10 -36.7(2) . . . . ?
B3 B9 B12 B7 -0.8(3) . . . . ?
B8 B9 B12 B7 -37.7(2) . . . . ?
B4 B9 B12 B7 63.6(3) . . . . ?
B10 B9 B12 B7 100.4(3) . . . . ?
B3 B9 B12 B11 -63.8(3) . . . . ?
B8 B9 B12 B11 -100.7(3) . . . . ?
B4 B9 B12 B11 0.7(3) . . . . ?
B10 B9 B12 B11 37.4(2) . . . . ?
B3 B9 B12 B8 36.9(2) . . . . ?
B4 B9 B12 B8 101.4(3) . . . . ?
B10 B9 B12 B8 138.1(2) . . . . ?
B11 B7 C1 C2 -1.4(3) . . . . ?
B12 B7 C1 C2 -63.9(3) . . . . ?
B6 B7 C1 C2 37.3(2) . . . . ?
B8 B7 C1 C2 -104.2(3) . . . . ?
B11 B7 C1 B6 -38.7(2) . . . . ?
B12 B7 C1 B6 -101.2(3) . . . . ?
B8 B7 C1 B6 -141.5(3) . . . . ?
B11 B7 C1 B8 102.9(3) . . . . ?
B12 B7 C1 B8 40.3(2) . . . . ?
B6 B7 C1 B8 141.5(3) . . . . ?
B11 B7 C1 B3 67.7(3) . . . . ?
B12 B7 C1 B3 5.2(3) . . . . ?
B6 B7 C1 B3 106.3(3) . . . . ?
B8 B7 C1 B3 -35.2(2) . . . . ?
B11 B7 C1 S1 -149.5(2) . . . . ?
B12 B7 C1 S1 148.0(2) . . . . ?
B6 B7 C1 S1 -110.9(2) . . . . ?
B8 B7 C1 S1 107.6(2) . . . . ?
B11 B6 C1 C2 -100.2(3) . . . . ?
B5 B6 C1 C2 -37.3(2) . . . . ?
B7 B6 C1 C2 -140.6(2) . . . . ?
B11 B6 C1 B7 40.5(2) . . . . ?
C2 B6 C1 B7 140.6(2) . . . . ?
B5 B6 C1 B7 103.3(3) . . . . ?
B11 B6 C1 B8 2.9(4) . . . . ?
C2 B6 C1 B8 103.0(3) . . . . ?
B5 B6 C1 B8 65.8(3) . . . . ?
B7 B6 C1 B8 -37.6(3) . . . . ?
B11 B6 C1 B3 -64.6(3) . . . . ?
C2 B6 C1 B3 35.6(2) . . . . ?
B5 B6 C1 B3 -1.7(3) . . . . ?
B7 B6 C1 B3 -105.0(3) . . . . ?
B11 B6 C1 S1 154.4(2) . . . . ?
C2 B6 C1 S1 -105.5(3) . . . . ?
B5 B6 C1 S1 -142.8(2) . . . . ?
B7 B6 C1 S1 113.9(3) . . . . ?
B3 B8 C1 C2 -37.6(2) . . . . ?
B9 B8 C1 C2 3.0(3) . . . . ?
B12 B8 C1 C2 65.5(3) . . . . ?
B7 B8 C1 C2 105.2(3) . . . . ?
B3 B8 C1 B7 -142.8(3) . . . . ?
B9 B8 C1 B7 -102.2(3) . . . . ?
B12 B8 C1 B7 -39.7(2) . . . . ?
B3 B8 C1 B6 -105.4(3) . . . . ?
B9 B8 C1 B6 -64.8(3) . . . . ?
B12 B8 C1 B6 -2.4(3) . . . . ?
B7 B8 C1 B6 37.3(3) . . . . ?
B9 B8 C1 B3 40.6(2) . . . . ?
B12 B8 C1 B3 103.1(3) . . . . ?
B7 B8 C1 B3 142.8(3) . . . . ?
B3 B8 C1 S1 102.2(2) . . . . ?
B9 B8 C1 S1 142.8(2) . . . . ?
B12 B8 C1 S1 -154.7(2) . . . . ?
B7 B8 C1 S1 -115.1(3) . . . . ?
C14 B3 C1 C2 -104.8(3) . . . . ?
B9 B3 C1 C2 98.8(3) . . . . ?
B8 B3 C1 C2 140.6(2) . . . . ?
B4 B3 C1 C2 35.8(2) . . . . ?
C14 B3 C1 B7 150.8(3) . . . . ?
B9 B3 C1 B7 -5.7(3) . . . . ?
B8 B3 C1 B7 36.1(2) . . . . ?
B4 B3 C1 B7 -68.6(3) . . . . ?
C2 B3 C1 B7 -104.5(3) . . . . ?
C14 B3 C1 B6 -140.0(3) . . . . ?
B9 B3 C1 B6 63.6(3) . . . . ?
B8 B3 C1 B6 105.4(3) . . . . ?
B4 B3 C1 B6 0.6(3) . . . . ?
C2 B3 C1 B6 -35.2(2) . . . . ?
C14 B3 C1 B8 114.6(3) . . . . ?
B9 B3 C1 B8 -41.8(2) . . . . ?
B4 B3 C1 B8 -104.7(3) . . . . ?
C2 B3 C1 B8 -140.6(2) . . . . ?
C14 B3 C1 S1 4.2(4) . . . . ?
B9 B3 C1 S1 -152.3(2) . . . . ?
B8 B3 C1 S1 -110.4(2) . . . . ?
B4 B3 C1 S1 144.8(2) . . . . ?
C2 B3 C1 S1 109.0(2) . . . . ?
B7 C1 C2 B5 0.9(3) . . . . ?
B6 C1 C2 B5 38.5(2) . . . . ?
B8 C1 C2 B5 -68.2(3) . . . . ?
B3 C1 C2 B5 -104.9(2) . . . . ?
S1 C1 C2 B5 151.33(19) . . . . ?
B7 C1 C2 B6 -37.6(2) . . . . ?
B8 C1 C2 B6 -106.7(3) . . . . ?
B3 C1 C2 B6 -143.4(2) . . . . ?
S1 C1 C2 B6 112.8(2) . . . . ?
B7 C1 C2 B4 67.6(3) . . . . ?
B6 C1 C2 B4 105.2(3) . . . . ?
B8 C1 C2 B4 -1.5(3) . . . . ?
B3 C1 C2 B4 -38.2(2) . . . . ?
S1 C1 C2 B4 -142.0(2) . . . . ?
B7 C1 C2 S2 -145.9(2) . . . . ?
B6 C1 C2 S2 -108.3(2) . . . . ?
B8 C1 C2 S2 145.1(2) . . . . ?
B3 C1 C2 S2 108.3(2) . . . . ?
S1 C1 C2 S2 4.5(3) . . . . ?
B7 C1 C2 B3 105.8(2) . . . . ?
B6 C1 C2 B3 143.4(2) . . . . ?
B8 C1 C2 B3 36.7(2) . . . . ?
S1 C1 C2 B3 -103.8(2) . . . . ?
B6 B5 C2 C1 -38.6(2) . . . . ?
B11 B5 C2 C1 0.0(3) . . . . ?
B10 B5 C2 C1 63.2(3) . . . . ?
B4 B5 C2 C1 102.8(3) . . . . ?
B11 B5 C2 B6 38.5(2) . . . . ?
B10 B5 C2 B6 101.8(3) . . . . ?
B4 B5 C2 B6 141.4(3) . . . . ?
B6 B5 C2 B4 -141.4(3) . . . . ?
B11 B5 C2 B4 -102.9(3) . . . . ?
B10 B5 C2 B4 -39.6(3) . . . . ?
B6 B5 C2 S2 106.5(3) . . . . ?
B11 B5 C2 S2 145.1(2) . . . . ?
B10 B5 C2 S2 -151.7(2) . . . . ?
B4 B5 C2 S2 -112.1(3) . . . . ?
B6 B5 C2 B3 -104.4(3) . . . . ?
B11 B5 C2 B3 -65.9(3) . . . . ?
B10 B5 C2 B3 -2.6(3) . . . . ?
B4 B5 C2 B3 37.0(3) . . . . ?
B11 B6 C2 C1 98.0(3) . . . . ?
B5 B6 C2 C1 137.2(2) . . . . ?
B7 B6 C2 C1 34.4(2) . . . . ?
C1 B6 C2 B5 -137.2(2) . . . . ?
B11 B6 C2 B5 -39.2(2) . . . . ?
B7 B6 C2 B5 -102.9(3) . . . . ?
C1 B6 C2 B4 -100.5(3) . . . . ?
B11 B6 C2 B4 -2.5(3) . . . . ?
B5 B6 C2 B4 36.8(2) . . . . ?
B7 B6 C2 B4 -66.1(3) . . . . ?
C1 B6 C2 S2 108.9(2) . . . . ?
B11 B6 C2 S2 -153.0(2) . . . . ?
B5 B6 C2 S2 -113.8(2) . . . . ?
B7 B6 C2 S2 143.3(2) . . . . ?
C1 B6 C2 B3 -34.5(2) . . . . ?
B11 B6 C2 B3 63.5(3) . . . . ?
B5 B6 C2 B3 102.7(3) . . . . ?
B7 B6 C2 B3 -0.1(3) . . . . ?
B3 B4 C2 C1 38.7(2) . . . . ?
B9 B4 C2 C1 -0.7(3) . . . . ?
B10 B4 C2 C1 -62.9(3) . . . . ?
B5 B4 C2 C1 -101.3(3) . . . . ?
B3 B4 C2 B5 139.9(3) . . . . ?
B9 B4 C2 B5 100.6(3) . . . . ?
B10 B4 C2 B5 38.4(2) . . . . ?
B3 B4 C2 B6 104.0(3) . . . . ?
B9 B4 C2 B6 64.6(3) . . . . ?
B10 B4 C2 B6 2.5(3) . . . . ?
B5 B4 C2 B6 -35.9(2) . . . . ?
B3 B4 C2 S2 -106.6(2) . . . . ?
B9 B4 C2 S2 -146.0(2) . . . . ?
B10 B4 C2 S2 151.9(2) . . . . ?
B5 B4 C2 S2 113.5(3) . . . . ?
B9 B4 C2 B3 -39.4(2) . . . . ?
B10 B4 C2 B3 -101.5(3) . . . . ?
B5 B4 C2 B3 -139.9(3) . . . . ?
C14 B3 C2 C1 112.6(3) . . . . ?
B9 B3 C2 C1 -97.3(3) . . . . ?
B8 B3 C2 C1 -34.0(2) . . . . ?
B4 B3 C2 C1 -137.9(3) . . . . ?
C14 B3 C2 B5 -147.4(3) . . . . ?
B9 B3 C2 B5 2.7(3) . . . . ?
B8 B3 C2 B5 66.0(3) . . . . ?
C1 B3 C2 B5 100.0(3) . . . . ?
B4 B3 C2 B5 -37.9(3) . . . . ?
C14 B3 C2 B6 146.8(3) . . . . ?
B9 B3 C2 B6 -63.1(3) . . . . ?
B8 B3 C2 B6 0.2(3) . . . . ?
C1 B3 C2 B6 34.2(2) . . . . ?
B4 B3 C2 B6 -103.7(3) . . . . ?
C14 B3 C2 B4 -109.5(3) . . . . ?
B9 B3 C2 B4 40.6(3) . . . . ?
B8 B3 C2 B4 103.9(3) . . . . ?
C1 B3 C2 B4 137.9(3) . . . . ?
C14 B3 C2 S2 3.3(4) . . . . ?
B9 B3 C2 S2 153.4(2) . . . . ?
B8 B3 C2 S2 -143.3(2) . . . . ?
C1 B3 C2 S2 -109.3(2) . . . . ?
B4 B3 C2 S2 112.8(3) . . . . ?
C7 C3 C4 C5 -2.0(4) . . . . ?
Co1 C3 C4 C5 -63.0(2) . . . . ?
C7 C3 C4 Co1 61.0(2) . . . . ?
C3 C4 C5 C6 4.0(4) . . . . ?
Co1 C4 C5 C6 -59.8(2) . . . . ?
C3 C4 C5 Co1 63.8(2) . . . . ?
C4 C5 C6 C7 -4.4(4) . . . . ?
Co1 C5 C6 C7 -62.9(2) . . . . ?
C4 C5 C6 Co1 58.5(2) . . . . ?
C4 C3 C7 C6 -0.7(4) . . . . ?
Co1 C3 C7 C6 57.3(2) . . . . ?
C4 C3 C7 Co1 -58.0(2) . . . . ?
C5 C6 C7 C3 3.1(4) . . . . ?
Co1 C6 C7 C3 -57.8(2) . . . . ?
C5 C6 C7 Co1 60.9(2) . . . . ?
O1 C8 C9 C10 -95.1(4) . . . . ?
O2 C8 C9 C10 85.0(4) . . . . ?
O1 C8 C9 Co1 75.9(4) . . . . ?
O2 C8 C9 Co1 -104.1(3) . . . . ?
C8 C9 C10 C11 1.5(6) . . . . ?
Co1 C9 C10 C11 -171.0(3) . . . . ?
C8 C9 C10 S1 175.8(2) . . . . ?
Co1 C9 C10 S1 3.2(2) . . . . ?
C9 C10 C11 O3 168.1(4) . . . . ?
S1 C10 C11 O3 -5.6(5) . . . . ?
C9 C10 C11 O4 -10.9(5) . . . . ?
S1 C10 C11 O4 175.5(2) . . . . ?
B9 B3 C14 C15 44.6(5) . . . . ?
B8 B3 C14 C15 -33.6(5) . . . . ?
C1 B3 C14 C15 -106.3(4) . . . . ?
B4 B3 C14 C15 119.4(4) . . . . ?
C2 B3 C14 C15 -172.4(3) . . . . ?
B3 C14 C15 C16 -171.5(3) . . . . ?
C14 C15 C16 O5 -23.0(5) . . . . ?
C14 C15 C16 C17 153.0(3) . . . . ?
O5 C16 C17 C18 11.3(5) . . . . ?
C15 C16 C17 C18 -164.7(3) . . . . ?
O5 C16 C17 C22 -168.7(3) . . . . ?
C15 C16 C17 C22 15.2(5) . . . . ?
C22 C17 C18 C19 -0.6(5) . . . . ?
C16 C17 C18 C19 179.3(3) . . . . ?
C17 C18 C19 C20 1.6(5) . . . . ?
C18 C19 C20 C21 -2.1(5) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C18 C17 C22 C21 0.1(5) . . . . ?
C16 C17 C22 C21 -179.9(3) . . . . ?
C20 C21 C22 C17 -0.5(5) . . . . ?
C10 C9 Co1 C4 160.2(2) . . . . ?
C8 C9 Co1 C4 -12.1(3) . . . . ?
C10 C9 Co1 C5 122.4(2) . . . . ?
C8 C9 Co1 C5 -49.9(3) . . . . ?
C10 C9 Co1 C6 87.6(2) . . . . ?
C8 C9 Co1 C6 -84.8(3) . . . . ?
C10 C9 Co1 C3 169.4(2) . . . . ?
C8 C9 Co1 C3 -3.0(4) . . . . ?
C10 C9 Co1 C7 88.9(3) . . . . ?
C8 C9 Co1 C7 -83.4(4) . . . . ?
C10 C9 Co1 S2 -95.7(2) . . . . ?
C8 C9 Co1 S2 92.0(2) . . . . ?
C10 C9 Co1 S1 -2.63(19) . . . . ?
C8 C9 Co1 S1 -175.0(3) . . . . ?
C5 C4 Co1 C9 -72.0(2) . . . . ?
C3 C4 Co1 C9 172.23(19) . . . . ?
C3 C4 Co1 C5 -115.8(3) . . . . ?
C5 C4 Co1 C6 36.89(19) . . . . ?
C3 C4 Co1 C6 -78.9(2) . . . . ?
C5 C4 Co1 C3 115.8(3) . . . . ?
C5 C4 Co1 C7 79.9(2) . . . . ?
C3 C4 Co1 C7 -35.9(2) . . . . ?
C5 C4 Co1 S2 -170.12(17) . . . . ?
C3 C4 Co1 S2 74.11(19) . . . . ?
C5 C4 Co1 S1 11.0(5) . . . . ?
C3 C4 Co1 S1 -104.7(4) . . . . ?
C4 C5 Co1 C9 114.6(2) . . . . ?
C6 C5 Co1 C9 -125.3(2) . . . . ?
C6 C5 Co1 C4 120.1(3) . . . . ?
C4 C5 Co1 C6 -120.1(3) . . . . ?
C4 C5 Co1 C3 -39.3(2) . . . . ?
C6 C5 Co1 C3 80.8(2) . . . . ?
C4 C5 Co1 C7 -81.4(2) . . . . ?
C6 C5 Co1 C7 38.8(2) . . . . ?
C4 C5 Co1 S2 15.6(3) . . . . ?
C6 C5 Co1 S2 135.74(18) . . . . ?
C4 C5 Co1 S1 -176.28(15) . . . . ?
C6 C5 Co1 S1 -56.2(2) . . . . ?
C5 C6 Co1 C9 62.8(2) . . . . ?
C7 C6 Co1 C9 179.00(19) . . . . ?
C5 C6 Co1 C4 -37.0(2) . . . . ?
C7 C6 Co1 C4 79.2(2) . . . . ?
C7 C6 Co1 C5 116.2(3) . . . . ?
C5 C6 Co1 C3 -80.7(2) . . . . ?
C7 C6 Co1 C3 35.52(19) . . . . ?
C5 C6 Co1 C7 -116.2(3) . . . . ?
C5 C6 Co1 S2 -110.2(2) . . . . ?
C7 C6 Co1 S2 6.0(3) . . . . ?
C5 C6 Co1 S1 135.89(18) . . . . ?
C7 C6 Co1 S1 -107.92(18) . . . . ?
C7 C3 Co1 C9 -133.5(2) . . . . ?
C4 C3 Co1 C9 -13.6(3) . . . . ?
C7 C3 Co1 C4 -120.0(3) . . . . ?
C7 C3 Co1 C5 -80.6(2) . . . . ?
C4 C3 Co1 C5 39.4(2) . . . . ?
C7 C3 Co1 C6 -36.66(19) . . . . ?
C4 C3 Co1 C6 83.3(2) . . . . ?
C4 C3 Co1 C7 120.0(3) . . . . ?
C7 C3 Co1 S2 130.12(18) . . . . ?
C4 C3 Co1 S2 -109.93(19) . . . . ?
C7 C3 Co1 S1 34.2(3) . . . . ?
C4 C3 Co1 S1 154.19(17) . . . . ?
C3 C7 Co1 C9 118.8(3) . . . . ?
C6 C7 Co1 C9 -2.0(4) . . . . ?
C3 C7 Co1 C4 37.52(19) . . . . ?
C6 C7 Co1 C4 -83.3(2) . . . . ?
C3 C7 Co1 C5 81.6(2) . . . . ?
C6 C7 Co1 C5 -39.23(19) . . . . ?
C3 C7 Co1 C6 120.8(3) . . . . ?
C6 C7 Co1 C3 -120.8(3) . . . . ?
C3 C7 Co1 S2 -56.16(19) . . . . ?
C6 C7 Co1 S2 -177.00(16) . . . . ?
C3 C7 Co1 S1 -158.41(17) . . . . ?
C6 C7 Co1 S1 80.75(18) . . . . ?
O1 C8 O2 C12 2.6(5) . . . . ?
C9 C8 O2 C12 -177.5(3) . . . . ?
O3 C11 O4 C13 -2.5(5) . . . . ?
C10 C11 O4 C13 176.5(3) . . . . ?
C9 C10 S1 C1 100.2(2) . . . . ?
C11 C10 S1 C1 -84.4(3) . . . . ?
C9 C10 S1 Co1 -2.66(19) . . . . ?
C11 C10 S1 Co1 172.8(3) . . . . ?
C2 C1 S1 C10 -79.1(2) . . . . ?
B7 C1 S1 C10 67.9(2) . . . . ?
B6 C1 S1 C10 -7.6(3) . . . . ?
B8 C1 S1 C10 142.8(2) . . . . ?
B3 C1 S1 C10 -149.1(2) . . . . ?
C2 C1 S1 Co1 1.6(2) . . . . ?
B7 C1 S1 Co1 148.6(2) . . . . ?
B6 C1 S1 Co1 73.1(2) . . . . ?
B8 C1 S1 Co1 -136.5(2) . . . . ?
B3 C1 S1 Co1 -68.4(2) . . . . ?
C9 Co1 S1 C10 1.86(13) . . . . ?
C4 Co1 S1 C10 -86.5(4) . . . . ?
C5 Co1 S1 C10 -77.92(15) . . . . ?
C6 Co1 S1 C10 -110.48(14) . . . . ?
C3 Co1 S1 C10 -171.10(17) . . . . ?
C7 Co1 S1 C10 -149.74(14) . . . . ?
S2 Co1 S1 C10 94.68(10) . . . . ?
C9 Co1 S1 C1 -98.01(13) . . . . ?
C4 Co1 S1 C1 173.7(3) . . . . ?
C5 Co1 S1 C1 -177.79(14) . . . . ?
C6 Co1 S1 C1 149.66(13) . . . . ?
C3 Co1 S1 C1 89.04(17) . . . . ?
C7 Co1 S1 C1 110.39(14) . . . . ?
S2 Co1 S1 C1 -5.19(9) . . . . ?
C1 C2 S2 Co1 -8.1(2) . . . . ?
B5 C2 S2 Co1 -149.9(2) . . . . ?
B6 C2 S2 Co1 -78.3(2) . . . . ?
B4 C2 S2 Co1 134.1(2) . . . . ?
B3 C2 S2 Co1 63.0(2) . . . . ?
C9 Co1 S2 C2 79.04(14) . . . . ?
C4 Co1 S2 C2 -172.41(14) . . . . ?
C5 Co1 S2 C2 177.37(18) . . . . ?
C6 Co1 S2 C2 -107.3(2) . . . . ?
C3 Co1 S2 C2 -134.17(14) . . . . ?
C7 Co1 S2 C2 -103.24(14) . . . . ?
S1 Co1 S2 C2 7.26(11) . . . . ?
