#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:09:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179233 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315330.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_4315330
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         'C16 H21 B10 Co O S2'
_chemical_formula_sum            'C16 H21 B10 Co O S2'
_chemical_formula_weight         460.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.827(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0395(11)
_cell_length_b                   11.9960(12)
_cell_length_c                   16.9848(17)
_cell_measurement_reflns_used    1305
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      17.43
_cell_measurement_theta_min      2.43
_cell_volume                     2216.3(4)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11924
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.8007
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4346
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0405
_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)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                2840
_reflns_number_total             4346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1001804_si_001_2.cif
_cod_data_source_block           complex-2
_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               4315330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.7625(3) 0.9407(3) 0.2694(2) 0.0390(8) Uani 1 1 d . . .
B4 B 0.6874(4) 1.0665(3) 0.2820(2) 0.0449(9) Uani 1 1 d . . .
H0E H 0.7172 1.1086 0.3295 0.054 Uiso 1 1 d R . .
B5 B 0.6267(3) 1.1232(3) 0.1862(2) 0.0476(9) Uani 1 1 d . . .
H0B H 0.6235 1.2020 0.1761 0.057 Uiso 1 1 d R . .
B6 B 0.6652(3) 1.0335(3) 0.1146(2) 0.0441(9) Uani 1 1 d . . .
H0A H 0.6869 1.0592 0.0654 0.053 Uiso 1 1 d R . .
B7 B 0.5962(3) 0.9024(3) 0.1215(2) 0.0452(9) Uani 1 1 d . . .
H0I H 0.5735 0.8539 0.0764 0.054 Uiso 1 1 d R . .
B8 B 0.6537(3) 0.8491(3) 0.2164(2) 0.0408(8) Uani 1 1 d . . .
H0H H 0.6672 0.7709 0.2258 0.049 Uiso 1 1 d R . .
B9 B 0.6122(3) 0.9351(3) 0.2898(2) 0.0481(9) Uani 1 1 d . . .
H0F H 0.5949 0.9073 0.3398 0.058 Uiso 1 1 d R . .
B10 B 0.5306(4) 1.0474(3) 0.2404(2) 0.0484(9) Uani 1 1 d . . .
H0D H 0.4662 1.0843 0.2618 0.058 Uiso 1 1 d R . .
B11 B 0.5173(3) 1.0277(3) 0.1364(2) 0.0471(9) Uani 1 1 d . . .
H0C H 0.4461 1.0520 0.0998 0.057 Uiso 1 1 d R . .
B12 B 0.5106(3) 0.9141(3) 0.2010(2) 0.0462(9) Uani 1 1 d . . .
H0G H 0.4360 0.8730 0.2010 0.055 Uiso 1 1 d R . .
C1 C 0.7637(3) 1.0503(2) 0.20342(18) 0.0364(7) Uani 1 1 d . . .
C2 C 0.7425(3) 0.9251(2) 0.16580(17) 0.0346(6) Uani 1 1 d . . .
C3 C 0.8852(3) 0.9081(3) 0.32227(18) 0.0408(7) Uani 1 1 d . . .
H3A H 0.9584 0.9093 0.2988 0.049 Uiso 1 1 d R . .
C4 C 0.8997(3) 0.8758(3) 0.39776(19) 0.0456(8) Uani 1 1 d . . .
H4A H 0.8267 0.8745 0.4214 0.055 Uiso 1 1 d R . .
C5 C 1.0141(3) 0.8441(3) 0.44823(18) 0.0414(7) Uani 1 1 d . . .
C6 C 1.1298(3) 0.8995(3) 0.43886(17) 0.0411(7) Uani 1 1 d . . .
C7 C 1.2398(3) 0.8416(3) 0.45761(19) 0.0440(7) Uani 1 1 d . . .
H7A H 1.2392 0.7681 0.4748 0.053 Uiso 1 1 calc R . .
C8 C 1.3504(3) 0.8921(3) 0.4510(2) 0.0490(8) Uani 1 1 d . . .
H8A H 1.4230 0.8514 0.4619 0.059 Uiso 1 1 calc R . .
C9 C 1.3536(3) 1.0017(3) 0.4286(2) 0.0534(9) Uani 1 1 d . . .
H9A H 1.4280 1.0353 0.4240 0.064 Uiso 1 1 calc R . .
C10 C 1.2475(3) 1.0606(3) 0.41316(19) 0.0479(8) Uani 1 1 d . . .
H10A H 1.2503 1.1356 0.3996 0.057 Uiso 1 1 calc R . .
C11 C 1.1354(3) 1.0119(3) 0.41705(19) 0.0472(8) Uani 1 1 d . . .
H11A H 1.0636 1.0536 0.4052 0.057 Uiso 1 1 calc R . .
C12 C 1.1530(3) 0.8812(3) 0.1411(2) 0.0470(8) Uani 1 1 d . . .
H12A H 1.1477 0.7996 0.1398 0.056 Uiso 1 1 calc R . .
C13 C 1.1343(3) 0.9501(3) 0.0764(2) 0.0481(8) Uani 1 1 d . . .
H13A H 1.1115 0.9259 0.0207 0.058 Uiso 1 1 calc R . .
C14 C 1.1495(3) 1.0605(3) 0.1018(2) 0.0449(7) Uani 1 1 d . . .
H14A H 1.1420 1.1269 0.0678 0.054 Uiso 1 1 calc R . .
C15 C 1.1813(3) 1.0578(3) 0.1872(2) 0.0452(8) Uani 1 1 d . . .
H15A H 1.2001 1.1222 0.2227 0.054 Uiso 1 1 calc R . .
C16 C 1.1792(3) 0.9469(3) 0.2099(2) 0.0468(8) Uani 1 1 d . . .
H16A H 1.1976 0.9190 0.2648 0.056 Uiso 1 1 calc R . .
Co1 Co 1.01299(3) 0.98788(3) 0.15125(2) 0.03388(12) Uani 1 1 d . . .
O1 O 1.0147(2) 0.77019(19) 0.49869(13) 0.0482(5) Uani 1 1 d . . .
S1 S 0.90781(7) 1.11325(6) 0.19902(4) 0.03470(17) Uani 1 1 d . . .
S2 S 0.87006(6) 0.86777(6) 0.12711(4) 0.03528(17) 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
C3 B3 C1 117.9(3) . . ?
C3 B3 C2 120.4(2) . . ?
C1 B3 C2 56.08(17) . . ?
C3 B3 B4 122.3(3) . . ?
C1 B3 B4 58.71(18) . . ?
C2 B3 B4 103.6(2) . . ?
C3 B3 B9 129.9(3) . . ?
C1 B3 B9 105.7(2) . . ?
C2 B3 B9 103.6(3) . . ?
B4 B3 B9 61.7(2) . . ?
C3 B3 B8 126.5(3) . . ?
C1 B3 B8 102.9(2) . . ?
C2 B3 B8 57.24(19) . . ?
B4 B3 B8 107.7(3) . . ?
B9 B3 B8 59.4(2) . . ?
C1 B4 B3 59.95(18) . . ?
C1 B4 B10 104.6(3) . . ?
B3 B4 B10 106.9(3) . . ?
C1 B4 B5 59.26(19) . . ?
B3 B4 B5 109.2(2) . . ?
B10 B4 B5 59.7(2) . . ?
C1 B4 B9 104.7(2) . . ?
B3 B4 B9 59.2(2) . . ?
B10 B4 B9 58.9(2) . . ?
B5 B4 B9 107.2(3) . . ?
C1 B4 H0E 124.9 . . ?
B3 B4 H0E 117.0 . . ?
B10 B4 H0E 125.1 . . ?
B5 B4 H0E 125.9 . . ?
B9 B4 H0E 119.7 . . ?
C1 B5 B6 59.4(2) . . ?
C1 B5 B10 103.7(3) . . ?
B6 B5 B10 106.6(3) . . ?
C1 B5 B11 105.0(3) . . ?
B6 B5 B11 59.4(2) . . ?
B10 B5 B11 59.7(2) . . ?
C1 B5 B4 58.10(18) . . ?
B6 B5 B4 107.7(3) . . ?
B10 B5 B4 59.7(2) . . ?
B11 B5 B4 107.9(3) . . ?
C1 B5 H0B 122.3 . . ?
B6 B5 H0B 119.6 . . ?
B10 B5 H0B 126.2 . . ?
B11 B5 H0B 123.4 . . ?
B4 B5 H0B 122.3 . . ?
C2 B6 C1 57.01(18) . . ?
C2 B6 B5 106.1(3) . . ?
C1 B6 B5 60.2(2) . . ?
C2 B6 B11 105.5(2) . . ?
C1 B6 B11 107.2(3) . . ?
B5 B6 B11 61.5(2) . . ?
C2 B6 B7 58.05(18) . . ?
C1 B6 B7 105.3(2) . . ?
B5 B6 B7 110.4(3) . . ?
B11 B6 B7 61.1(2) . . ?
C2 B6 H0A 120.7 . . ?
C1 B6 H0A 120.9 . . ?
B5 B6 H0A 122.7 . . ?
B11 B6 H0A 125.6 . . ?
B7 B6 H0A 121.4 . . ?
C2 B7 B8 58.51(19) . . ?
C2 B7 B6 59.46(19) . . ?
B8 B7 B6 107.1(3) . . ?
C2 B7 B11 104.8(3) . . ?
B8 B7 B11 106.7(3) . . ?
B6 B7 B11 58.8(2) . . ?
C2 B7 B12 103.9(3) . . ?
B8 B7 B12 59.1(2) . . ?
B6 B7 B12 105.7(3) . . ?
B11 B7 B12 59.2(2) . . ?
C2 B7 H0I 123.7 . . ?
B8 B7 H0I 121.2 . . ?
B6 B7 H0I 123.0 . . ?
B11 B7 H0I 124.0 . . ?
B12 B7 H0I 123.6 . . ?
C2 B8 B9 107.1(3) . . ?
C2 B8 B12 105.9(2) . . ?
B9 B8 B12 59.9(2) . . ?
C2 B8 B7 58.80(19) . . ?
B9 B8 B7 110.3(3) . . ?
B12 B8 B7 61.4(2) . . ?
C2 B8 B3 61.00(19) . . ?
B9 B8 B3 60.2(2) . . ?
B12 B8 B3 108.7(3) . . ?
B7 B8 B3 110.6(2) . . ?
C2 B8 H0H 121.9 . . ?
B9 B8 H0H 120.9 . . ?
B12 B8 H0H 125.1 . . ?
B7 B8 H0H 122.2 . . ?
B3 B8 H0H 116.9 . . ?
B12 B9 B8 60.1(2) . . ?
B12 B9 B3 109.0(3) . . ?
B8 B9 B3 60.5(2) . . ?
B12 B9 B10 59.5(2) . . ?
B8 B9 B10 106.8(3) . . ?
B3 B9 B10 107.6(3) . . ?
B12 B9 B4 107.5(3) . . ?
B8 B9 B4 106.6(3) . . ?
B3 B9 B4 59.1(2) . . ?
B10 B9 B4 59.8(2) . . ?
B12 B9 H0F 121.3 . . ?
B8 B9 H0F 123.0 . . ?
B3 B9 H0F 121.7 . . ?
B10 B9 H0F 121.8 . . ?
B4 B9 H0F 122.3 . . ?
B12 B10 B9 59.8(2) . . ?
B12 B10 B11 60.4(2) . . ?
B9 B10 B11 109.0(3) . . ?
B12 B10 B4 109.0(3) . . ?
B9 B10 B4 61.3(2) . . ?
B11 B10 B4 109.1(3) . . ?
B12 B10 B5 108.8(3) . . ?
B9 B10 B5 109.8(3) . . ?
B11 B10 B5 60.2(2) . . ?
B4 B10 B5 60.6(2) . . ?
B12 B10 H0D 121.1 . . ?
B9 B10 H0D 121.7 . . ?
B11 B10 H0D 120.1 . . ?
B4 B10 H0D 121.7 . . ?
B5 B10 H0D 120.6 . . ?
B6 B11 B12 107.8(3) . . ?
B6 B11 B10 106.7(3) . . ?
B12 B11 B10 58.9(2) . . ?
B6 B11 B5 59.1(2) . . ?
B12 B11 B5 107.5(3) . . ?
B10 B11 B5 60.1(2) . . ?
B6 B11 B7 60.1(2) . . ?
B12 B11 B7 60.5(2) . . ?
B10 B11 B7 107.3(3) . . ?
B5 B11 B7 107.7(3) . . ?
B6 B11 H0C 123.1 . . ?
B12 B11 H0C 121.5 . . ?
B10 B11 H0C 121.7 . . ?
B5 B11 H0C 121.9 . . ?
B7 B11 H0C 122.2 . . ?
B10 B12 B9 60.7(2) . . ?
B10 B12 B8 107.6(3) . . ?
B9 B12 B8 60.0(2) . . ?
B10 B12 B11 60.7(2) . . ?
B9 B12 B11 109.9(3) . . ?
B8 B12 B11 107.8(2) . . ?
B10 B12 B7 108.4(3) . . ?
B9 B12 B7 108.8(3) . . ?
B8 B12 B7 59.52(19) . . ?
B11 B12 B7 60.2(2) . . ?
B10 B12 H0G 121.9 . . ?
B9 B12 H0G 120.1 . . ?
B8 B12 H0G 121.7 . . ?
B11 B12 H0G 121.8 . . ?
B7 B12 H0G 121.7 . . ?
C2 C1 B4 110.7(2) . . ?
C2 C1 B6 61.34(19) . . ?
B4 C1 B6 112.2(2) . . ?
C2 C1 B5 109.7(2) . . ?
B4 C1 B5 62.6(2) . . ?
B6 C1 B5 60.4(2) . . ?
C2 C1 B3 62.49(19) . . ?
B4 C1 B3 61.34(19) . . ?
B6 C1 B3 114.0(2) . . ?
B5 C1 B3 113.0(2) . . ?
C2 C1 S1 116.38(18) . . ?
B4 C1 S1 123.4(2) . . ?
B6 C1 S1 116.9(2) . . ?
B5 C1 S1 122.8(2) . . ?
B3 C1 S1 117.2(2) . . ?
C1 C2 B8 110.9(2) . . ?
C1 C2 B7 112.7(2) . . ?
B8 C2 B7 62.7(2) . . ?
C1 C2 B6 61.7(2) . . ?
B8 C2 B6 112.9(2) . . ?
B7 C2 B6 62.5(2) . . ?
C1 C2 B3 61.44(18) . . ?
B8 C2 B3 61.8(2) . . ?
B7 C2 B3 114.5(2) . . ?
B6 C2 B3 113.4(2) . . ?
C1 C2 S2 115.34(18) . . ?
B8 C2 S2 123.0(2) . . ?
B7 C2 S2 121.9(2) . . ?
B6 C2 S2 117.5(2) . . ?
B3 C2 S2 116.07(19) . . ?
C4 C3 B3 126.0(3) . . ?
C4 C3 H3A 115.9 . . ?
B3 C3 H3A 118.1 . . ?
C3 C4 C5 126.8(3) . . ?
C3 C4 H4A 116.0 . . ?
C5 C4 H4A 117.2 . . ?
O1 C5 C4 120.0(3) . . ?
O1 C5 C6 119.9(3) . . ?
C4 C5 C6 120.1(3) . . ?
C7 C6 C11 117.7(3) . . ?
C7 C6 C5 119.4(3) . . ?
C11 C6 C5 122.7(3) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C6 120.0(3) . . ?
C10 C11 H11A 120.0 . . ?
C6 C11 H11A 120.0 . . ?
C13 C12 C16 108.2(3) . . ?
C13 C12 Co1 70.98(18) . . ?
C16 C12 Co1 68.09(18) . . ?
C13 C12 H12A 125.9 . . ?
C16 C12 H12A 125.9 . . ?
Co1 C12 H12A 125.9 . . ?
C12 C13 C14 109.4(3) . . ?
C12 C13 Co1 70.05(19) . . ?
C14 C13 Co1 69.75(18) . . ?
C12 C13 H13A 125.3 . . ?
C14 C13 H13A 125.3 . . ?
Co1 C13 H13A 125.3 . . ?
C13 C14 C15 106.8(3) . . ?
C13 C14 Co1 70.37(19) . . ?
C15 C14 Co1 69.23(17) . . ?
C13 C14 H14A 126.6 . . ?
C15 C14 H14A 126.6 . . ?
Co1 C14 H14A 126.6 . . ?
C16 C15 C14 106.8(3) . . ?
C16 C15 Co1 68.30(18) . . ?
C14 C15 Co1 69.63(17) . . ?
C16 C15 H15A 126.6 . . ?
C14 C15 H15A 126.6 . . ?
Co1 C15 H15A 126.6 . . ?
C15 C16 C12 108.7(3) . . ?
C15 C16 Co1 71.47(19) . . ?
C12 C16 Co1 71.35(18) . . ?
C15 C16 H16A 125.6 . . ?
C12 C16 H16A 125.6 . . ?
Co1 C16 H16A 125.6 . . ?
C16 Co1 C15 40.24(13) . . ?
C16 Co1 C12 40.56(13) . . ?
C15 Co1 C12 67.50(14) . . ?
C16 Co1 C14 68.24(14) . . ?
C15 Co1 C14 41.14(13) . . ?
C12 Co1 C14 67.01(14) . . ?
C16 Co1 C13 67.17(14) . . ?
C15 Co1 C13 67.51(13) . . ?
C12 Co1 C13 38.98(13) . . ?
C14 Co1 C13 39.88(13) . . ?
C16 Co1 S2 121.28(10) . . ?
C15 Co1 S2 161.36(10) . . ?
C12 Co1 S2 96.13(10) . . ?
C14 Co1 S2 141.84(10) . . ?
C13 Co1 S2 105.82(10) . . ?
C16 Co1 S1 119.73(10) . . ?
C15 Co1 S1 97.07(10) . . ?
C12 Co1 S1 160.28(10) . . ?
C14 Co1 S1 110.01(9) . . ?
C13 Co1 S1 147.62(10) . . ?
S2 Co1 S1 96.69(3) . . ?
C1 S1 Co1 105.37(10) . . ?
C2 S2 Co1 105.87(10) . . ?
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 C3 1.543(5) . ?
B3 C1 1.729(4) . ?
B3 C2 1.746(5) . ?
B3 B4 1.752(5) . ?
B3 B9 1.753(5) . ?
B3 B8 1.758(5) . ?
B4 C1 1.707(4) . ?
B4 B10 1.769(6) . ?
B4 B5 1.785(5) . ?
B4 B9 1.797(6) . ?
B4 H0E 0.9600 . ?
B5 C1 1.728(5) . ?
B5 B6 1.730(5) . ?
B5 B10 1.770(5) . ?
B5 B11 1.772(6) . ?
B5 H0B 0.9601 . ?
B6 C2 1.709(4) . ?
B6 C1 1.714(5) . ?
B6 B11 1.736(5) . ?
B6 B7 1.760(5) . ?
B6 H0A 0.9599 . ?
B7 C2 1.684(4) . ?
B7 B8 1.749(5) . ?
B7 B11 1.777(5) . ?
B7 B12 1.782(5) . ?
B7 H0I 0.9600 . ?
B8 C2 1.679(4) . ?
B8 B9 1.739(5) . ?
B8 B12 1.741(5) . ?
B8 H0H 0.9600 . ?
B9 B12 1.738(6) . ?
B9 B10 1.754(5) . ?
B9 H0F 0.9600 . ?
B10 B12 1.733(6) . ?
B10 B11 1.763(5) . ?
B10 H0D 0.9600 . ?
B11 B12 1.759(5) . ?
B11 H0C 0.9600 . ?
B12 H0G 0.9600 . ?
C1 C2 1.633(4) . ?
C1 S1 1.774(3) . ?
C2 S2 1.790(3) . ?
C3 C4 1.323(4) . ?
C3 H3A 0.9600 . ?
C4 C5 1.451(4) . ?
C4 H4A 0.9600 . ?
C5 O1 1.232(3) . ?
C5 C6 1.472(5) . ?
C6 C7 1.387(4) . ?
C6 C11 1.403(4) . ?
C7 C8 1.385(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.371(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.355(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.380(5) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.363(5) . ?
C12 C16 1.398(4) . ?
C12 Co1 2.037(3) . ?
C12 H12A 0.9800 . ?
C13 C14 1.395(5) . ?
C13 Co1 2.049(3) . ?
C13 H13A 0.9800 . ?
C14 C15 1.432(5) . ?
C14 Co1 2.040(3) . ?
C14 H14A 0.9800 . ?
C15 C16 1.386(5) . ?
C15 Co1 2.035(3) . ?
C15 H15A 0.9800 . ?
C16 Co1 1.994(3) . ?
C16 H16A 0.9800 . ?
Co1 S2 2.1244(8) . ?
Co1 S1 2.1425(8) . ?
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
C3 B3 B4 C1 105.2(3) . . . . ?
C2 B3 B4 C1 -35.0(2) . . . . ?
B9 B3 B4 C1 -133.3(3) . . . . ?
B8 B3 B4 C1 -94.6(3) . . . . ?
C3 B3 B4 B10 -157.4(3) . . . . ?
C1 B3 B4 B10 97.4(3) . . . . ?
C2 B3 B4 B10 62.3(3) . . . . ?
B9 B3 B4 B10 -35.9(2) . . . . ?
B8 B3 B4 B10 2.8(3) . . . . ?
C3 B3 B4 B5 139.5(3) . . . . ?
C1 B3 B4 B5 34.3(2) . . . . ?
C2 B3 B4 B5 -0.8(3) . . . . ?
B9 B3 B4 B5 -99.0(3) . . . . ?
B8 B3 B4 B5 -60.3(3) . . . . ?
C3 B3 B4 B9 -121.4(3) . . . . ?
C1 B3 B4 B9 133.3(3) . . . . ?
C2 B3 B4 B9 98.3(3) . . . . ?
B8 B3 B4 B9 38.8(2) . . . . ?
B3 B4 B5 C1 -34.6(2) . . . . ?
B10 B4 B5 C1 -133.4(3) . . . . ?
B9 B4 B5 C1 -97.2(3) . . . . ?
C1 B4 B5 B6 34.1(2) . . . . ?
B3 B4 B5 B6 -0.5(4) . . . . ?
B10 B4 B5 B6 -99.3(3) . . . . ?
B9 B4 B5 B6 -63.1(3) . . . . ?
C1 B4 B5 B10 133.4(3) . . . . ?
B3 B4 B5 B10 98.8(3) . . . . ?
B9 B4 B5 B10 36.2(2) . . . . ?
C1 B4 B5 B11 96.8(3) . . . . ?
B3 B4 B5 B11 62.2(3) . . . . ?
B10 B4 B5 B11 -36.6(2) . . . . ?
B9 B4 B5 B11 -0.3(3) . . . . ?
C1 B5 B6 C2 35.1(2) . . . . ?
B10 B5 B6 C2 -61.3(3) . . . . ?
B11 B5 B6 C2 -99.2(3) . . . . ?
B4 B5 B6 C2 1.5(3) . . . . ?
B10 B5 B6 C1 -96.3(3) . . . . ?
B11 B5 B6 C1 -134.3(3) . . . . ?
B4 B5 B6 C1 -33.6(2) . . . . ?
C1 B5 B6 B11 134.3(3) . . . . ?
B10 B5 B6 B11 38.0(3) . . . . ?
B4 B5 B6 B11 100.8(3) . . . . ?
C1 B5 B6 B7 96.4(3) . . . . ?
B10 B5 B6 B7 0.0(3) . . . . ?
B11 B5 B6 B7 -37.9(2) . . . . ?
B4 B5 B6 B7 62.8(3) . . . . ?
C1 B6 B7 C2 -33.3(2) . . . . ?
B5 B6 B7 C2 -96.7(3) . . . . ?
B11 B6 B7 C2 -134.8(3) . . . . ?
C2 B6 B7 B8 35.3(2) . . . . ?
C1 B6 B7 B8 2.0(3) . . . . ?
B5 B6 B7 B8 -61.4(3) . . . . ?
B11 B6 B7 B8 -99.5(3) . . . . ?
C2 B6 B7 B11 134.8(3) . . . . ?
C1 B6 B7 B11 101.5(3) . . . . ?
B5 B6 B7 B11 38.1(2) . . . . ?
C2 B6 B7 B12 97.2(3) . . . . ?
C1 B6 B7 B12 63.9(3) . . . . ?
B5 B6 B7 B12 0.5(3) . . . . ?
B11 B6 B7 B12 -37.6(2) . . . . ?
B6 B7 B8 C2 -35.7(2) . . . . ?
B11 B7 B8 C2 -97.4(3) . . . . ?
B12 B7 B8 C2 -134.1(3) . . . . ?
C2 B7 B8 B9 98.2(3) . . . . ?
B6 B7 B8 B9 62.5(3) . . . . ?
B11 B7 B8 B9 0.8(3) . . . . ?
B12 B7 B8 B9 -35.9(3) . . . . ?
C2 B7 B8 B12 134.1(3) . . . . ?
B6 B7 B8 B12 98.4(3) . . . . ?
B11 B7 B8 B12 36.7(3) . . . . ?
C2 B7 B8 B3 33.5(2) . . . . ?
B6 B7 B8 B3 -2.2(3) . . . . ?
B11 B7 B8 B3 -63.9(3) . . . . ?
B12 B7 B8 B3 -100.6(3) . . . . ?
C3 B3 B8 C2 -105.9(3) . . . . ?
C1 B3 B8 C2 34.09(19) . . . . ?
B4 B3 B8 C2 95.0(2) . . . . ?
B9 B3 B8 C2 134.8(2) . . . . ?
C3 B3 B8 B9 119.3(3) . . . . ?
C1 B3 B8 B9 -100.7(2) . . . . ?
C2 B3 B8 B9 -134.8(2) . . . . ?
B4 B3 B8 B9 -39.8(2) . . . . ?
C3 B3 B8 B12 155.8(3) . . . . ?
C1 B3 B8 B12 -64.2(3) . . . . ?
C2 B3 B8 B12 -98.3(2) . . . . ?
B4 B3 B8 B12 -3.3(3) . . . . ?
B9 B3 B8 B12 36.5(2) . . . . ?
C3 B3 B8 B7 -138.5(3) . . . . ?
C1 B3 B8 B7 1.4(3) . . . . ?
C2 B3 B8 B7 -32.7(2) . . . . ?
B4 B3 B8 B7 62.3(3) . . . . ?
B9 B3 B8 B7 102.1(3) . . . . ?
C2 B8 B9 B12 98.9(3) . . . . ?
B7 B8 B9 B12 36.5(3) . . . . ?
B3 B8 B9 B12 139.3(3) . . . . ?
C2 B8 B9 B3 -40.5(2) . . . . ?
B12 B8 B9 B3 -139.3(3) . . . . ?
B7 B8 B9 B3 -102.8(3) . . . . ?
C2 B8 B9 B10 60.6(3) . . . . ?
B12 B8 B9 B10 -38.3(2) . . . . ?
B7 B8 B9 B10 -1.8(4) . . . . ?
B3 B8 B9 B10 101.0(3) . . . . ?
C2 B8 B9 B4 -2.1(3) . . . . ?
B12 B8 B9 B4 -101.0(3) . . . . ?
B7 B8 B9 B4 -64.4(3) . . . . ?
B3 B8 B9 B4 38.4(2) . . . . ?
C3 B3 B9 B12 -150.6(3) . . . . ?
C1 B3 B9 B12 59.3(3) . . . . ?
C2 B3 B9 B12 1.2(3) . . . . ?
B4 B3 B9 B12 99.5(3) . . . . ?
B8 B3 B9 B12 -36.7(2) . . . . ?
C3 B3 B9 B8 -113.9(4) . . . . ?
C1 B3 B9 B8 95.9(3) . . . . ?
C2 B3 B9 B8 37.9(2) . . . . ?
B4 B3 B9 B8 136.2(3) . . . . ?
C3 B3 B9 B10 146.4(3) . . . . ?
C1 B3 B9 B10 -3.7(4) . . . . ?
C2 B3 B9 B10 -61.8(3) . . . . ?
B4 B3 B9 B10 36.5(3) . . . . ?
B8 B3 B9 B10 -99.7(3) . . . . ?
C3 B3 B9 B4 109.9(4) . . . . ?
C1 B3 B9 B4 -40.2(2) . . . . ?
C2 B3 B9 B4 -98.3(2) . . . . ?
B8 B3 B9 B4 -136.2(3) . . . . ?
C1 B4 B9 B12 -61.5(3) . . . . ?
B3 B4 B9 B12 -102.1(3) . . . . ?
B10 B4 B9 B12 36.9(2) . . . . ?
B5 B4 B9 B12 0.3(3) . . . . ?
C1 B4 B9 B8 1.6(3) . . . . ?
B3 B4 B9 B8 -39.0(2) . . . . ?
B10 B4 B9 B8 100.0(3) . . . . ?
B5 B4 B9 B8 63.5(3) . . . . ?
C1 B4 B9 B3 40.6(2) . . . . ?
B10 B4 B9 B3 139.0(3) . . . . ?
B5 B4 B9 B3 102.4(3) . . . . ?
C1 B4 B9 B10 -98.4(3) . . . . ?
B3 B4 B9 B10 -139.0(3) . . . . ?
B5 B4 B9 B10 -36.6(2) . . . . ?
B8 B9 B10 B12 38.6(2) . . . . ?
B3 B9 B10 B12 102.2(3) . . . . ?
B4 B9 B10 B12 138.4(3) . . . . ?
B12 B9 B10 B11 -36.5(3) . . . . ?
B8 B9 B10 B11 2.1(4) . . . . ?
B3 B9 B10 B11 65.7(4) . . . . ?
B4 B9 B10 B11 101.9(3) . . . . ?
B12 B9 B10 B4 -138.4(3) . . . . ?
B8 B9 B10 B4 -99.8(3) . . . . ?
B3 B9 B10 B4 -36.2(2) . . . . ?
B12 B9 B10 B5 -100.7(3) . . . . ?
B8 B9 B10 B5 -62.2(4) . . . . ?
B3 B9 B10 B5 1.4(4) . . . . ?
B4 B9 B10 B5 37.6(3) . . . . ?
C1 B4 B10 B12 61.2(3) . . . . ?
B3 B4 B10 B12 -1.3(3) . . . . ?
B5 B4 B10 B12 101.4(3) . . . . ?
B9 B4 B10 B12 -37.4(3) . . . . ?
C1 B4 B10 B9 98.6(3) . . . . ?
B3 B4 B10 B9 36.1(2) . . . . ?
B5 B4 B10 B9 138.8(3) . . . . ?
C1 B4 B10 B11 -3.2(3) . . . . ?
B3 B4 B10 B11 -65.7(3) . . . . ?
B5 B4 B10 B11 37.1(3) . . . . ?
B9 B4 B10 B11 -101.7(3) . . . . ?
C1 B4 B10 B5 -40.2(2) . . . . ?
B3 B4 B10 B5 -102.7(3) . . . . ?
B9 B4 B10 B5 -138.8(3) . . . . ?
C1 B5 B10 B12 -62.3(3) . . . . ?
B6 B5 B10 B12 -0.6(4) . . . . ?
B11 B5 B10 B12 37.3(3) . . . . ?
B4 B5 B10 B12 -101.7(3) . . . . ?
C1 B5 B10 B9 1.5(4) . . . . ?
B6 B5 B10 B9 63.2(4) . . . . ?
B11 B5 B10 B9 101.0(3) . . . . ?
B4 B5 B10 B9 -37.9(3) . . . . ?
C1 B5 B10 B11 -99.6(3) . . . . ?
B6 B5 B10 B11 -37.8(2) . . . . ?
B4 B5 B10 B11 -139.0(3) . . . . ?
C1 B5 B10 B4 39.4(2) . . . . ?
B6 B5 B10 B4 101.2(3) . . . . ?
B11 B5 B10 B4 139.0(3) . . . . ?
C2 B6 B11 B12 0.0(4) . . . . ?
C1 B6 B11 B12 -59.6(3) . . . . ?
B5 B6 B11 B12 -100.2(3) . . . . ?
B7 B6 B11 B12 38.7(3) . . . . ?
C2 B6 B11 B10 62.0(3) . . . . ?
C1 B6 B11 B10 2.4(3) . . . . ?
B5 B6 B11 B10 -38.2(3) . . . . ?
B7 B6 B11 B10 100.7(3) . . . . ?
C2 B6 B11 B5 100.2(3) . . . . ?
C1 B6 B11 B5 40.5(2) . . . . ?
B7 B6 B11 B5 138.9(3) . . . . ?
C2 B6 B11 B7 -38.7(2) . . . . ?
C1 B6 B11 B7 -98.3(2) . . . . ?
B5 B6 B11 B7 -138.9(3) . . . . ?
B12 B10 B11 B6 -101.0(3) . . . . ?
B9 B10 B11 B6 -64.8(3) . . . . ?
B4 B10 B11 B6 0.5(4) . . . . ?
B5 B10 B11 B6 37.7(2) . . . . ?
B9 B10 B11 B12 36.2(3) . . . . ?
B4 B10 B11 B12 101.5(3) . . . . ?
B5 B10 B11 B12 138.8(3) . . . . ?
B12 B10 B11 B5 -138.8(3) . . . . ?
B9 B10 B11 B5 -102.5(3) . . . . ?
B4 B10 B11 B5 -37.2(3) . . . . ?
B12 B10 B11 B7 -37.9(3) . . . . ?
B9 B10 B11 B7 -1.6(4) . . . . ?
B4 B10 B11 B7 63.7(3) . . . . ?
B5 B10 B11 B7 100.9(3) . . . . ?
C1 B5 B11 B6 -39.6(2) . . . . ?
B10 B5 B11 B6 -136.9(3) . . . . ?
B4 B5 B11 B6 -100.4(3) . . . . ?
C1 B5 B11 B12 61.0(3) . . . . ?
B6 B5 B11 B12 100.6(3) . . . . ?
B10 B5 B11 B12 -36.3(2) . . . . ?
B4 B5 B11 B12 0.2(3) . . . . ?
C1 B5 B11 B10 97.3(3) . . . . ?
B6 B5 B11 B10 136.9(3) . . . . ?
B4 B5 B11 B10 36.5(2) . . . . ?
C1 B5 B11 B7 -2.8(3) . . . . ?
B6 B5 B11 B7 36.8(2) . . . . ?
B10 B5 B11 B7 -100.1(3) . . . . ?
B4 B5 B11 B7 -63.6(3) . . . . ?
C2 B7 B11 B6 39.2(2) . . . . ?
B8 B7 B11 B6 100.2(3) . . . . ?
B12 B7 B11 B6 136.8(3) . . . . ?
C2 B7 B11 B12 -97.6(3) . . . . ?
B8 B7 B11 B12 -36.6(3) . . . . ?
B6 B7 B11 B12 -136.8(3) . . . . ?
C2 B7 B11 B10 -60.5(3) . . . . ?
B8 B7 B11 B10 0.5(3) . . . . ?
B6 B7 B11 B10 -99.7(3) . . . . ?
B12 B7 B11 B10 37.2(3) . . . . ?
C2 B7 B11 B5 2.9(3) . . . . ?
B8 B7 B11 B5 63.9(3) . . . . ?
B6 B7 B11 B5 -36.3(2) . . . . ?
B12 B7 B11 B5 100.5(3) . . . . ?
B11 B10 B12 B9 139.7(3) . . . . ?
B4 B10 B12 B9 38.1(3) . . . . ?
B5 B10 B12 B9 102.5(3) . . . . ?
B9 B10 B12 B8 -38.7(2) . . . . ?
B11 B10 B12 B8 101.0(3) . . . . ?
B4 B10 B12 B8 -0.7(3) . . . . ?
B5 B10 B12 B8 63.8(3) . . . . ?
B9 B10 B12 B11 -139.7(3) . . . . ?
B4 B10 B12 B11 -101.6(3) . . . . ?
B5 B10 B12 B11 -37.2(2) . . . . ?
B9 B10 B12 B7 -101.7(3) . . . . ?
B11 B10 B12 B7 38.0(2) . . . . ?
B4 B10 B12 B7 -63.6(3) . . . . ?
B5 B10 B12 B7 0.9(4) . . . . ?
B8 B9 B12 B10 -136.5(3) . . . . ?
B3 B9 B12 B10 -99.6(3) . . . . ?
B4 B9 B12 B10 -37.0(2) . . . . ?
B3 B9 B12 B8 36.8(2) . . . . ?
B10 B9 B12 B8 136.5(3) . . . . ?
B4 B9 B12 B8 99.5(3) . . . . ?
B8 B9 B12 B11 -99.6(3) . . . . ?
B3 B9 B12 B11 -62.8(3) . . . . ?
B10 B9 B12 B11 36.8(3) . . . . ?
B4 B9 B12 B11 -0.2(3) . . . . ?
B8 B9 B12 B7 -35.4(3) . . . . ?
B3 B9 B12 B7 1.5(4) . . . . ?
B10 B9 B12 B7 101.1(3) . . . . ?
B4 B9 B12 B7 64.1(3) . . . . ?
C2 B8 B12 B10 -61.7(3) . . . . ?
B9 B8 B12 B10 39.1(2) . . . . ?
B7 B8 B12 B10 -101.4(3) . . . . ?
B3 B8 B12 B10 2.4(3) . . . . ?
C2 B8 B12 B9 -100.8(3) . . . . ?
B7 B8 B12 B9 -140.5(3) . . . . ?
B3 B8 B12 B9 -36.6(2) . . . . ?
C2 B8 B12 B11 2.3(4) . . . . ?
B9 B8 B12 B11 103.1(3) . . . . ?
B7 B8 B12 B11 -37.4(3) . . . . ?
B3 B8 B12 B11 66.5(3) . . . . ?
C2 B8 B12 B7 39.7(2) . . . . ?
B9 B8 B12 B7 140.5(3) . . . . ?
B3 B8 B12 B7 103.9(3) . . . . ?
B6 B11 B12 B10 99.1(3) . . . . ?
B5 B11 B12 B10 36.8(2) . . . . ?
B7 B11 B12 B10 137.7(3) . . . . ?
B6 B11 B12 B9 62.3(4) . . . . ?
B10 B11 B12 B9 -36.8(3) . . . . ?
B5 B11 B12 B9 0.0(3) . . . . ?
B7 B11 B12 B9 100.8(3) . . . . ?
B6 B11 B12 B8 -1.4(4) . . . . ?
B10 B11 B12 B8 -100.6(3) . . . . ?
B5 B11 B12 B8 -63.8(3) . . . . ?
B7 B11 B12 B8 37.1(3) . . . . ?
B6 B11 B12 B7 -38.5(3) . . . . ?
B10 B11 B12 B7 -137.7(3) . . . . ?
B5 B11 B12 B7 -100.9(3) . . . . ?
C2 B7 B12 B10 60.9(3) . . . . ?
B8 B7 B12 B10 100.0(3) . . . . ?
B6 B7 B12 B10 -0.8(3) . . . . ?
B11 B7 B12 B10 -38.2(3) . . . . ?
C2 B7 B12 B9 -3.5(3) . . . . ?
B8 B7 B12 B9 35.6(3) . . . . ?
B6 B7 B12 B9 -65.2(3) . . . . ?
B11 B7 B12 B9 -102.7(3) . . . . ?
C2 B7 B12 B8 -39.1(2) . . . . ?
B6 B7 B12 B8 -100.8(3) . . . . ?
B11 B7 B12 B8 -138.2(3) . . . . ?
C2 B7 B12 B11 99.1(3) . . . . ?
B8 B7 B12 B11 138.2(3) . . . . ?
B6 B7 B12 B11 37.4(3) . . . . ?
B3 B4 C1 C2 39.6(2) . . . . ?
B10 B4 C1 C2 -61.7(3) . . . . ?
B5 B4 C1 C2 -102.1(3) . . . . ?
B9 B4 C1 C2 -0.6(3) . . . . ?
B3 B4 C1 B6 106.1(3) . . . . ?
B10 B4 C1 B6 4.8(3) . . . . ?
B5 B4 C1 B6 -35.6(3) . . . . ?
B9 B4 C1 B6 65.9(3) . . . . ?
B3 B4 C1 B5 141.7(3) . . . . ?
B10 B4 C1 B5 40.4(3) . . . . ?
B9 B4 C1 B5 101.5(3) . . . . ?
B10 B4 C1 B3 -101.3(3) . . . . ?
B5 B4 C1 B3 -141.7(3) . . . . ?
B9 B4 C1 B3 -40.2(2) . . . . ?
B3 B4 C1 S1 -105.3(3) . . . . ?
B10 B4 C1 S1 153.4(2) . . . . ?
B5 B4 C1 S1 113.0(3) . . . . ?
B9 B4 C1 S1 -145.5(2) . . . . ?
B5 B6 C1 C2 138.8(2) . . . . ?
B11 B6 C1 C2 97.6(3) . . . . ?
B7 B6 C1 C2 33.7(2) . . . . ?
C2 B6 C1 B4 -102.3(3) . . . . ?
B5 B6 C1 B4 36.5(3) . . . . ?
B11 B6 C1 B4 -4.6(3) . . . . ?
B7 B6 C1 B4 -68.6(3) . . . . ?
C2 B6 C1 B5 -138.8(2) . . . . ?
B11 B6 C1 B5 -41.2(2) . . . . ?
B7 B6 C1 B5 -105.1(3) . . . . ?
C2 B6 C1 B3 -34.9(2) . . . . ?
B5 B6 C1 B3 103.9(3) . . . . ?
B11 B6 C1 B3 62.7(3) . . . . ?
B7 B6 C1 B3 -1.2(3) . . . . ?
C2 B6 C1 S1 106.9(2) . . . . ?
B5 B6 C1 S1 -114.3(3) . . . . ?
B11 B6 C1 S1 -155.5(2) . . . . ?
B7 B6 C1 S1 140.6(2) . . . . ?
B6 B5 C1 C2 -37.9(2) . . . . ?
B10 B5 C1 C2 63.6(3) . . . . ?
B11 B5 C1 C2 1.7(3) . . . . ?
B4 B5 C1 C2 103.8(3) . . . . ?
B6 B5 C1 B4 -141.7(3) . . . . ?
B10 B5 C1 B4 -40.2(3) . . . . ?
B11 B5 C1 B4 -102.1(3) . . . . ?
B10 B5 C1 B6 101.4(3) . . . . ?
B11 B5 C1 B6 39.6(2) . . . . ?
B4 B5 C1 B6 141.7(3) . . . . ?
B6 B5 C1 B3 -105.5(3) . . . . ?
B10 B5 C1 B3 -4.0(4) . . . . ?
B11 B5 C1 B3 -65.9(3) . . . . ?
B4 B5 C1 B3 36.2(3) . . . . ?
B6 B5 C1 S1 104.6(3) . . . . ?
B10 B5 C1 S1 -154.0(2) . . . . ?
B11 B5 C1 S1 144.2(2) . . . . ?
B4 B5 C1 S1 -113.8(3) . . . . ?
C3 B3 C1 C2 109.6(3) . . . . ?
B4 B3 C1 C2 -137.7(3) . . . . ?
B9 B3 C1 C2 -96.0(3) . . . . ?
B8 B3 C1 C2 -34.6(2) . . . . ?
C3 B3 C1 B4 -112.7(3) . . . . ?
C2 B3 C1 B4 137.7(3) . . . . ?
B9 B3 C1 B4 41.7(3) . . . . ?
B8 B3 C1 B4 103.1(3) . . . . ?
C3 B3 C1 B6 144.1(3) . . . . ?
C2 B3 C1 B6 34.5(2) . . . . ?
B4 B3 C1 B6 -103.2(3) . . . . ?
B9 B3 C1 B6 -61.5(3) . . . . ?
B8 B3 C1 B6 -0.1(3) . . . . ?
C3 B3 C1 B5 -149.4(3) . . . . ?
C2 B3 C1 B5 101.0(3) . . . . ?
B4 B3 C1 B5 -36.7(3) . . . . ?
B9 B3 C1 B5 5.0(4) . . . . ?
B8 B3 C1 B5 66.4(3) . . . . ?
C3 B3 C1 S1 2.4(4) . . . . ?
C2 B3 C1 S1 -107.2(2) . . . . ?
B4 B3 C1 S1 115.1(3) . . . . ?
B9 B3 C1 S1 156.8(2) . . . . ?
B8 B3 C1 S1 -141.8(2) . . . . ?
B4 C1 C2 B8 -0.8(3) . . . . ?
B6 C1 C2 B8 -105.5(3) . . . . ?
B5 C1 C2 B8 -68.0(3) . . . . ?
B3 C1 C2 B8 38.4(2) . . . . ?
S1 C1 C2 B8 146.8(2) . . . . ?
B4 C1 C2 B7 67.3(3) . . . . ?
B6 C1 C2 B7 -37.4(2) . . . . ?
B5 C1 C2 B7 0.1(3) . . . . ?
B3 C1 C2 B7 106.5(3) . . . . ?
S1 C1 C2 B7 -145.1(2) . . . . ?
B4 C1 C2 B6 104.7(3) . . . . ?
B5 C1 C2 B6 37.4(2) . . . . ?
B3 C1 C2 B6 143.8(2) . . . . ?
S1 C1 C2 B6 -107.7(2) . . . . ?
B4 C1 C2 B3 -39.1(2) . . . . ?
B6 C1 C2 B3 -143.8(2) . . . . ?
B5 C1 C2 B3 -106.4(2) . . . . ?
S1 C1 C2 B3 108.5(2) . . . . ?
B4 C1 C2 S2 -146.3(2) . . . . ?
B6 C1 C2 S2 108.9(2) . . . . ?
B5 C1 C2 S2 146.4(2) . . . . ?
B3 C1 C2 S2 -107.2(2) . . . . ?
S1 C1 C2 S2 1.3(3) . . . . ?
B9 B8 C2 C1 1.8(3) . . . . ?
B12 B8 C2 C1 64.6(3) . . . . ?
B7 B8 C2 C1 105.6(3) . . . . ?
B3 B8 C2 C1 -38.2(2) . . . . ?
B9 B8 C2 B7 -103.7(3) . . . . ?
B12 B8 C2 B7 -41.0(3) . . . . ?
B3 B8 C2 B7 -143.8(3) . . . . ?
B9 B8 C2 B6 -65.2(3) . . . . ?
B12 B8 C2 B6 -2.4(4) . . . . ?
B7 B8 C2 B6 38.6(3) . . . . ?
B3 B8 C2 B6 -105.2(3) . . . . ?
B9 B8 C2 B3 40.1(2) . . . . ?
B12 B8 C2 B3 102.8(3) . . . . ?
B7 B8 C2 B3 143.8(3) . . . . ?
B9 B8 C2 S2 144.3(2) . . . . ?
B12 B8 C2 S2 -152.9(2) . . . . ?
B7 B8 C2 S2 -112.0(3) . . . . ?
B3 B8 C2 S2 104.3(3) . . . . ?
B8 B7 C2 C1 -102.6(3) . . . . ?
B6 B7 C2 C1 37.0(2) . . . . ?
B11 B7 C2 C1 -1.9(3) . . . . ?
B12 B7 C2 C1 -63.2(3) . . . . ?
B6 B7 C2 B8 139.6(3) . . . . ?
B11 B7 C2 B8 100.8(3) . . . . ?
B12 B7 C2 B8 39.4(2) . . . . ?
B8 B7 C2 B6 -139.6(3) . . . . ?
B11 B7 C2 B6 -38.9(2) . . . . ?
B12 B7 C2 B6 -100.2(3) . . . . ?
B8 B7 C2 B3 -34.9(3) . . . . ?
B6 B7 C2 B3 104.8(3) . . . . ?
B11 B7 C2 B3 65.9(3) . . . . ?
B12 B7 C2 B3 4.5(3) . . . . ?
B8 B7 C2 S2 113.6(3) . . . . ?
B6 B7 C2 S2 -106.8(3) . . . . ?
B11 B7 C2 S2 -145.7(2) . . . . ?
B12 B7 C2 S2 153.0(2) . . . . ?
B5 B6 C2 C1 -36.5(2) . . . . ?
B11 B6 C2 C1 -100.7(3) . . . . ?
B7 B6 C2 C1 -140.9(2) . . . . ?
C1 B6 C2 B8 102.2(3) . . . . ?
B5 B6 C2 B8 65.7(3) . . . . ?
B11 B6 C2 B8 1.5(4) . . . . ?
B7 B6 C2 B8 -38.6(3) . . . . ?
C1 B6 C2 B7 140.9(2) . . . . ?
B5 B6 C2 B7 104.4(3) . . . . ?
B11 B6 C2 B7 40.2(3) . . . . ?
C1 B6 C2 B3 34.4(2) . . . . ?
B5 B6 C2 B3 -2.1(3) . . . . ?
B11 B6 C2 B3 -66.3(3) . . . . ?
B7 B6 C2 B3 -106.5(3) . . . . ?
C1 B6 C2 S2 -105.5(2) . . . . ?
B5 B6 C2 S2 -142.0(2) . . . . ?
B11 B6 C2 S2 153.8(2) . . . . ?
B7 B6 C2 S2 113.6(3) . . . . ?
C3 B3 C2 C1 -104.9(3) . . . . ?
B4 B3 C2 C1 36.3(2) . . . . ?
B9 B3 C2 C1 99.9(2) . . . . ?
B8 B3 C2 C1 138.8(2) . . . . ?
C3 B3 C2 B8 116.2(3) . . . . ?
C1 B3 C2 B8 -138.8(2) . . . . ?
B4 B3 C2 B8 -102.6(3) . . . . ?
B9 B3 C2 B8 -38.9(2) . . . . ?
C3 B3 C2 B7 151.5(3) . . . . ?
C1 B3 C2 B7 -103.6(3) . . . . ?
B4 B3 C2 B7 -67.3(3) . . . . ?
B9 B3 C2 B7 -3.7(3) . . . . ?
B8 B3 C2 B7 35.2(3) . . . . ?
C3 B3 C2 B6 -139.4(3) . . . . ?
C1 B3 C2 B6 -34.5(2) . . . . ?
B4 B3 C2 B6 1.8(3) . . . . ?
B9 B3 C2 B6 65.5(3) . . . . ?
B8 B3 C2 B6 104.4(3) . . . . ?
C3 B3 C2 S2 1.1(4) . . . . ?
C1 B3 C2 S2 106.0(2) . . . . ?
B4 B3 C2 S2 142.3(2) . . . . ?
B9 B3 C2 S2 -154.1(2) . . . . ?
B8 B3 C2 S2 -115.2(2) . . . . ?
C1 B3 C3 C4 142.0(3) . . . . ?
C2 B3 C3 C4 -153.0(3) . . . . ?
B4 B3 C3 C4 73.1(4) . . . . ?
B9 B3 C3 C4 -5.2(6) . . . . ?
B8 B3 C3 C4 -83.2(5) . . . . ?
B3 C3 C4 C5 179.6(3) . . . . ?
C3 C4 C5 O1 -145.4(3) . . . . ?
C3 C4 C5 C6 34.2(5) . . . . ?
O1 C5 C6 C7 28.4(4) . . . . ?
C4 C5 C6 C7 -151.1(3) . . . . ?
O1 C5 C6 C11 -146.8(3) . . . . ?
C4 C5 C6 C11 33.6(4) . . . . ?
C11 C6 C7 C8 -3.1(5) . . . . ?
C5 C6 C7 C8 -178.6(3) . . . . ?
C6 C7 C8 C9 2.4(5) . . . . ?
C7 C8 C9 C10 0.3(5) . . . . ?
C8 C9 C10 C11 -2.1(5) . . . . ?
C9 C10 C11 C6 1.2(5) . . . . ?
C7 C6 C11 C10 1.4(5) . . . . ?
C5 C6 C11 C10 176.7(3) . . . . ?
C16 C12 C13 C14 0.7(4) . . . . ?
Co1 C12 C13 C14 58.8(2) . . . . ?
C16 C12 C13 Co1 -58.0(2) . . . . ?
C12 C13 C14 C15 1.0(4) . . . . ?
Co1 C13 C14 C15 59.9(2) . . . . ?
C12 C13 C14 Co1 -59.0(2) . . . . ?
C13 C14 C15 C16 -2.3(4) . . . . ?
Co1 C14 C15 C16 58.4(2) . . . . ?
C13 C14 C15 Co1 -60.7(2) . . . . ?
C14 C15 C16 C12 2.8(4) . . . . ?
Co1 C15 C16 C12 62.0(2) . . . . ?
C14 C15 C16 Co1 -59.2(2) . . . . ?
C13 C12 C16 C15 -2.2(4) . . . . ?
Co1 C12 C16 C15 -62.1(2) . . . . ?
C13 C12 C16 Co1 59.8(2) . . . . ?
C12 C16 Co1 C15 -118.0(3) . . . . ?
C15 C16 Co1 C12 118.0(3) . . . . ?
C15 C16 Co1 C14 38.41(19) . . . . ?
C12 C16 Co1 C14 -79.6(2) . . . . ?
C15 C16 Co1 C13 81.7(2) . . . . ?
C12 C16 Co1 C13 -36.36(19) . . . . ?
C15 C16 Co1 S2 176.84(16) . . . . ?
C12 C16 Co1 S2 58.8(2) . . . . ?
C15 C16 Co1 S1 -62.9(2) . . . . ?
C12 C16 Co1 S1 179.08(16) . . . . ?
C14 C15 Co1 C16 118.7(3) . . . . ?
C16 C15 Co1 C12 -38.42(19) . . . . ?
C14 C15 Co1 C12 80.3(2) . . . . ?
C16 C15 Co1 C14 -118.7(3) . . . . ?
C16 C15 Co1 C13 -80.8(2) . . . . ?
C14 C15 Co1 C13 37.96(19) . . . . ?
C16 C15 Co1 S2 -8.5(4) . . . . ?
C14 C15 Co1 S2 110.2(3) . . . . ?
C16 C15 Co1 S1 128.83(18) . . . . ?
C14 C15 Co1 S1 -112.45(18) . . . . ?
C13 C12 Co1 C16 -119.7(3) . . . . ?
C13 C12 Co1 C15 -81.6(2) . . . . ?
C16 C12 Co1 C15 38.1(2) . . . . ?
C13 C12 Co1 C14 -36.8(2) . . . . ?
C16 C12 Co1 C14 82.9(2) . . . . ?
C16 C12 Co1 C13 119.7(3) . . . . ?
C13 C12 Co1 S2 107.6(2) . . . . ?
C16 C12 Co1 S2 -132.66(19) . . . . ?
C13 C12 Co1 S1 -122.1(3) . . . . ?
C16 C12 Co1 S1 -2.4(4) . . . . ?
C13 C14 Co1 C16 80.0(2) . . . . ?
C15 C14 Co1 C16 -37.59(19) . . . . ?
C13 C14 Co1 C15 117.6(3) . . . . ?
C13 C14 Co1 C12 36.0(2) . . . . ?
C15 C14 Co1 C12 -81.6(2) . . . . ?
C15 C14 Co1 C13 -117.6(3) . . . . ?
C13 C14 Co1 S2 -33.4(3) . . . . ?
C15 C14 Co1 S2 -150.96(16) . . . . ?
C13 C14 Co1 S1 -164.98(18) . . . . ?
C15 C14 Co1 S1 77.43(19) . . . . ?
C12 C13 Co1 C16 37.8(2) . . . . ?
C14 C13 Co1 C16 -82.9(2) . . . . ?
C12 C13 Co1 C15 81.6(2) . . . . ?
C14 C13 Co1 C15 -39.1(2) . . . . ?
C14 C13 Co1 C12 -120.7(3) . . . . ?
C12 C13 Co1 C14 120.7(3) . . . . ?
C12 C13 Co1 S2 -80.0(2) . . . . ?
C14 C13 Co1 S2 159.31(18) . . . . ?
C12 C13 Co1 S1 147.73(18) . . . . ?
C14 C13 Co1 S1 27.0(3) . . . . ?
C2 C1 S1 Co1 -4.7(2) . . . . ?
B4 C1 S1 Co1 138.4(2) . . . . ?
B6 C1 S1 Co1 -74.3(2) . . . . ?
B5 C1 S1 Co1 -144.9(2) . . . . ?
B3 C1 S1 Co1 66.3(2) . . . . ?
C16 Co1 S1 C1 -126.51(16) . . . . ?
C15 Co1 S1 C1 -161.92(14) . . . . ?
C12 Co1 S1 C1 -124.7(3) . . . . ?
C14 Co1 S1 C1 157.75(15) . . . . ?
C13 Co1 S1 C1 139.7(2) . . . . ?
S2 Co1 S1 C1 5.47(11) . . . . ?
C1 C2 S2 Co1 2.9(2) . . . . ?
B8 C2 S2 Co1 -138.1(2) . . . . ?
B7 C2 S2 Co1 145.9(2) . . . . ?
B6 C2 S2 Co1 72.7(2) . . . . ?
B3 C2 S2 Co1 -66.1(2) . . . . ?
C16 Co1 S2 C2 126.07(15) . . . . ?
C15 Co1 S2 C2 132.5(3) . . . . ?
C12 Co1 S2 C2 160.10(14) . . . . ?
C14 Co1 S2 C2 -139.86(18) . . . . ?
C13 Co1 S2 C2 -161.37(14) . . . . ?
S1 Co1 S2 C2 -4.89(10) . . . . ?
