#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:52:35 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179214 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/42/4314220.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_4314220
loop_
_publ_author_name
'Simon Thomas'
'Aston A. Eagle'
'Stephen A. Sproules'
'Jason P. Hill'
'Jonathan M. White'
'Edward R. T. Tiekink'
'Graham N. George'
'Charles G. Young'
_publ_section_title
;
 Redox Interplay of Oxo-Thio-Tungsten Centers with Sulfur-Donor Co-Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5909
_journal_page_last               5916
_journal_paper_doi               10.1021/ic030095g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C20 H26 B2 F4 N7 O S2 W'
_chemical_formula_weight         726.07
_chemical_name_systematic
;
{hydrotris(3,5-dimethylpyrazol-1-yl)borato}(pyridine 
-2-dithio)oxotungsten(IV) tetrafluoroborate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 124.525(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.007(5)
_cell_length_b                   14.091(4)
_cell_length_c                   13.608(4)
_cell_measurement_reflns_used    1544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.94
_cell_measurement_theta_min      2.14
_cell_volume                     2528.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5558
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    4.793
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.907
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.074
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.179
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.26(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0536
_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)+(0.0667P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                2716
_reflns_number_total             3458
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic030095g.cif
_cod_data_source_block           jmwspr
_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.

'_exptl_absorpt_correction_type' value 'multiscan'
changed to 'multi-scan' 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               4314220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
C2 C -0.3194(16) 0.9145(16) -0.180(2) 0.063(7) Uani 1 1 d . . .
H2 H -0.3749 0.9111 -0.2591 0.076 Uiso 1 1 calc R . .
C3 C -0.3292(14) 0.9440(15) -0.096(2) 0.074(6) Uani 1 1 d . . .
H3 H -0.3933 0.9549 -0.1124 0.089 Uiso 1 1 calc R . .
C4 C -0.2440(14) 0.9586(13) 0.0173(17) 0.065(5) Uani 1 1 d . . .
H4 H -0.2500 0.9853 0.0756 0.079 Uiso 1 1 calc R . .
C5 C -0.1540(14) 0.9350(11) 0.0432(16) 0.054(4) Uani 1 1 d . . .
H5 H -0.0973 0.9439 0.1205 0.064 Uiso 1 1 calc R . .
C11 C -0.115(2) 1.102(2) -0.107(3) 0.086(9) Uani 1 1 d . . .
H11A H -0.1233 1.0592 -0.1675 0.129 Uiso 1 1 calc R . .
H11B H -0.1226 1.1659 -0.1345 0.129 Uiso 1 1 calc R . .
H11C H -0.1657 1.0881 -0.0924 0.129 Uiso 1 1 calc R . .
C15 C 0.2267(17) 1.1754(14) 0.249(2) 0.077(6) Uani 1 1 d . . .
H15A H 0.2845 1.1340 0.2852 0.116 Uiso 1 1 calc R . .
H15B H 0.2166 1.1975 0.3080 0.116 Uiso 1 1 calc R . .
H15C H 0.2381 1.2286 0.2136 0.116 Uiso 1 1 calc R . .
C21 C -0.0395(16) 0.7350(15) 0.2089(19) 0.079(6) Uani 1 1 d . . .
H21A H -0.0329 0.6977 0.2719 0.118 Uiso 1 1 calc R . .
H21B H -0.0422 0.6938 0.1509 0.118 Uiso 1 1 calc R . .
H21C H -0.1006 0.7719 0.1714 0.118 Uiso 1 1 calc R . .
C22 C 0.0484(15) 0.7990(13) 0.2584(18) 0.059(5) Uani 1 1 d . . .
C25 C 0.2798(17) 0.9216(18) 0.4788(19) 0.091(7) Uani 1 1 d . . .
H25A H 0.3368 0.9029 0.4776 0.136 Uiso 1 1 calc R . .
H25B H 0.2898 0.9009 0.5519 0.136 Uiso 1 1 calc R . .
H25C H 0.2734 0.9895 0.4732 0.136 Uiso 1 1 calc R . .
C31 C 0.1296(14) 0.7285(12) -0.0900(17) 0.060(5) Uani 1 1 d . . .
H31A H 0.1655 0.7117 -0.1250 0.090 Uiso 1 1 calc R . .
H31B H 0.0663 0.7578 -0.1492 0.090 Uiso 1 1 calc R . .
H31C H 0.1170 0.6724 -0.0603 0.090 Uiso 1 1 calc R . .
C35 C 0.4048(13) 0.9223(16) 0.2474(16) 0.071(6) Uani 1 1 d . . .
H35A H 0.3932 0.9799 0.2756 0.107 Uiso 1 1 calc R . .
H35B H 0.4416 0.9363 0.2127 0.107 Uiso 1 1 calc R . .
H35C H 0.4436 0.8792 0.3129 0.107 Uiso 1 1 calc R . .
O1 O -0.0252(10) 0.7391(8) -0.0019(14) 0.061(4) Uani 1 1 d . . .
B2 B 0.5413(12) 0.9345(11) 0.0518(12) 0.13(2) Uani 1 1 d D . .
F1 F 0.486(2) 0.942(3) 0.087(3) 0.31(2) Uani 1 1 d D . .
F2 F 0.616(2) 0.8991(16) 0.143(2) 0.227(16) Uani 1 1 d D . .
F3 F 0.5648(14) 1.0154(11) 0.0402(16) 0.126(6) Uani 1 1 d D . .
F4 F 0.489(2) 0.8880(13) -0.0415(14) 0.226(18) Uani 1 1 d D . .
C1 C -0.226(2) 0.889(2) -0.148(2) 0.054(7) Uani 1 1 d . . .
C12 C -0.0194(16) 1.0895(15) -0.003(3) 0.065(6) Uani 1 1 d . . .
C13 C 0.0434(18) 1.1651(14) 0.066(2) 0.073(6) Uani 1 1 d . . .
H13 H 0.0274 1.2294 0.0555 0.087 Uiso 1 1 calc R . .
C14 C 0.1360(17) 1.1233(19) 0.155(2) 0.059(6) Uani 1 1 d . . .
C23 C 0.1205(17) 0.8171(15) 0.3728(19) 0.070(5) Uani 1 1 d . . .
H23 H 0.1243 0.7917 0.4384 0.084 Uiso 1 1 calc R . .
C24 C 0.1864(16) 0.8780(13) 0.3766(17) 0.065(5) Uani 1 1 d . . .
C32 C 0.1881(12) 0.7920(12) 0.0040(15) 0.048(4) Uani 1 1 d . . .
C33 C 0.2884(13) 0.8152(13) 0.0699(17) 0.058(5) Uani 1 1 d . . .
H33 H 0.3367 0.7922 0.0583 0.070 Uiso 1 1 calc R . .
C34 C 0.3056(17) 0.8779(15) 0.156(2) 0.055(6) Uani 1 1 d . . .
N1 N -0.1424(11) 0.8992(12) -0.0371(13) 0.047(4) Uani 1 1 d . . .
N11 N 0.0331(10) 1.0062(9) 0.0478(13) 0.054(4) Uani 1 1 d . . .
N12 N 0.1285(12) 1.0327(11) 0.1390(13) 0.052(4) Uani 1 1 d . . .
N21 N 0.0667(19) 0.8455(11) 0.186(2) 0.054(6) Uani 1 1 d . . .
N22 N 0.1553(10) 0.8975(9) 0.2644(12) 0.045(3) Uani 1 1 d . . .
N31 N 0.1495(12) 0.8452(10) 0.0538(14) 0.046(4) Uani 1 1 d . . .
N32 N 0.2227(15) 0.8968(16) 0.1431(16) 0.043(4) Uani 1 1 d . . .
W1 W 0.0005(3) 0.85200(4) 0.0045(3) 0.0436(2) Uani 1 1 d . . .
B1 B 0.2016(14) 0.9605(14) 0.2157(18) 0.051(5) Uani 1 1 d . . .
H1 H 0.2645 0.9898 0.2811 0.061 Uiso 1 1 calc R . .
S1 S -0.0675(6) 0.8829(5) -0.1945(6) 0.0578(15) Uani 1 1 d . . .
S2 S -0.2130(5) 0.8467(4) -0.2582(5) 0.0686(14) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 C2 C1 117(2) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 119.5(17) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.1(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 121.7(17) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N21 110.8(19) . . ?
C23 C22 C21 128.4(19) . . ?
N21 C22 C21 120.8(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
F1 B2 F2 99(3) . . ?
F1 B2 F3 108(3) . . ?
F2 B2 F3 107.8(18) . . ?
F1 B2 F4 103(3) . . ?
F2 B2 F4 121(2) . . ?
F3 B2 F4 115.7(17) . . ?
N1 C1 C2 124(3) . . ?
N1 C1 S2 118(2) . . ?
C2 C1 S2 118(2) . . ?
N11 C12 C11 129(2) . . ?
N11 C12 C13 108(2) . . ?
C11 C12 C13 123(2) . . ?
C12 C13 C14 105(2) . . ?
C12 C13 H13 127.3 . . ?
C14 C13 H13 127.3 . . ?
N12 C14 C13 108.4(18) . . ?
N12 C14 C15 126(2) . . ?
C13 C14 C15 125(2) . . ?
C22 C23 C24 108.0(18) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
C23 C24 N22 108.2(18) . . ?
C23 C24 C25 131.1(19) . . ?
N22 C24 C25 120.7(19) . . ?
C33 C32 N31 103.7(16) . . ?
C33 C32 C31 133.1(16) . . ?
N31 C32 C31 123.1(15) . . ?
C34 C33 C32 108.0(17) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 H33 126.0 . . ?
N32 C34 C33 109.5(18) . . ?
N32 C34 C35 124(2) . . ?
C33 C34 C35 126(2) . . ?
C5 N1 C1 117.0(18) . . ?
C5 N1 W1 122.6(12) . . ?
C1 N1 W1 120.3(16) . . ?
N12 N11 C12 105.8(14) . . ?
N12 N11 W1 118.6(10) . . ?
C12 N11 W1 135.3(13) . . ?
C14 N12 N11 112.0(17) . . ?
C14 N12 B1 127.7(17) . . ?
N11 N12 B1 119.5(14) . . ?
C22 N21 N22 104(2) . . ?
C22 N21 W1 135.9(18) . . ?
N22 N21 W1 119.6(14) . . ?
C24 N22 N21 108.5(16) . . ?
C24 N22 B1 131.0(15) . . ?
N21 N22 B1 120.5(15) . . ?
N32 N31 C32 110.0(16) . . ?
N32 N31 W1 121.6(12) . . ?
C32 N31 W1 128.4(12) . . ?
C34 N32 N31 108.7(19) . . ?
C34 N32 B1 130.1(18) . . ?
N31 N32 B1 121.2(17) . . ?
O1 W1 N21 87.9(7) . . ?
O1 W1 N31 100.4(5) . . ?
N21 W1 N31 84.0(8) . . ?
O1 W1 N1 95.2(6) . . ?
N21 W1 N1 94.4(7) . . ?
N31 W1 N1 164.3(7) . . ?
O1 W1 N11 167.3(6) . . ?
N21 W1 N11 81.0(6) . . ?
N31 W1 N11 84.6(5) . . ?
N1 W1 N11 79.7(6) . . ?
O1 W1 S1 100.6(6) . . ?
N21 W1 S1 171.5(5) . . ?
N31 W1 S1 94.5(5) . . ?
N1 W1 S1 84.8(4) . . ?
N11 W1 S1 90.6(4) . . ?
N12 B1 N32 109.5(16) . . ?
N12 B1 N22 109.1(14) . . ?
N32 B1 N22 106.4(15) . . ?
N12 B1 H1 110.6 . . ?
N32 B1 H1 110.6 . . ?
N22 B1 H1 110.6 . . ?
S2 S1 W1 96.7(3) . . ?
C1 S2 S1 102.4(9) . . ?
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
C2 C3 1.31(3) . ?
C2 C1 1.34(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.38(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.32(2) . ?
C4 H4 0.9300 . ?
C5 N1 1.31(2) . ?
C5 H5 0.9300 . ?
C11 C12 1.39(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C15 C14 1.47(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 C22 1.47(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.34(3) . ?
C22 N21 1.34(3) . ?
C25 C24 1.48(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 C32 1.40(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C35 C34 1.49(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O1 W1 1.632(12) . ?
B2 F1 1.238(10) . ?
B2 F2 1.239(9) . ?
B2 F3 1.239(9) . ?
B2 F4 1.240(9) . ?
C1 N1 1.34(3) . ?
C1 S2 1.74(3) . ?
C12 N11 1.38(2) . ?
C12 C13 1.40(3) . ?
C13 C14 1.41(4) . ?
C13 H13 0.9300 . ?
C14 N12 1.29(3) . ?
C23 C24 1.34(3) . ?
C23 H23 0.9300 . ?
C24 N22 1.34(2) . ?
C32 C33 1.36(2) . ?
C32 N31 1.37(2) . ?
C33 C34 1.36(3) . ?
C33 H33 0.9300 . ?
C34 N32 1.27(3) . ?
N1 W1 2.128(15) . ?
N11 N12 1.365(18) . ?
N11 W1 2.235(13) . ?
N12 B1 1.45(3) . ?
N21 N22 1.40(3) . ?
N21 W1 2.07(3) . ?
N22 B1 1.53(2) . ?
N31 N32 1.33(2) . ?
N31 W1 2.082(16) . ?
N32 B1 1.51(3) . ?
W1 S1 2.317(7) . ?
B1 H1 0.9800 . ?
S1 S2 2.037(9) . ?
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
C1 C2 C3 C4 8(4) . . . . ?
C2 C3 C4 C5 -6(3) . . . . ?
C3 C4 C5 N1 1(3) . . . . ?
C3 C2 C1 N1 -5(4) . . . . ?
C3 C2 C1 S2 178.1(19) . . . . ?
N11 C12 C13 C14 3(2) . . . . ?
C11 C12 C13 C14 -174(3) . . . . ?
C12 C13 C14 N12 1(2) . . . . ?
C12 C13 C14 C15 179(2) . . . . ?
N21 C22 C23 C24 1(2) . . . . ?
C21 C22 C23 C24 178.7(19) . . . . ?
C22 C23 C24 N22 0(2) . . . . ?
C22 C23 C24 C25 180(2) . . . . ?
N31 C32 C33 C34 1(2) . . . . ?
C31 C32 C33 C34 -176(2) . . . . ?
C32 C33 C34 N32 -3(3) . . . . ?
C32 C33 C34 C35 -180(2) . . . . ?
C4 C5 N1 C1 1(3) . . . . ?
C4 C5 N1 W1 -176.0(14) . . . . ?
C2 C1 N1 C5 0(4) . . . . ?
S2 C1 N1 C5 177.4(15) . . . . ?
C2 C1 N1 W1 178(2) . . . . ?
S2 C1 N1 W1 -5(3) . . . . ?
C11 C12 N11 N12 171(3) . . . . ?
C13 C12 N11 N12 -5(2) . . . . ?
C11 C12 N11 W1 -2(4) . . . . ?
C13 C12 N11 W1 -179.1(14) . . . . ?
C13 C14 N12 N11 -4(2) . . . . ?
C15 C14 N12 N11 178(2) . . . . ?
C13 C14 N12 B1 -173.5(17) . . . . ?
C15 C14 N12 B1 8(3) . . . . ?
C12 N11 N12 C14 6(2) . . . . ?
W1 N11 N12 C14 -178.8(13) . . . . ?
C12 N11 N12 B1 176.3(17) . . . . ?
W1 N11 N12 B1 -9(2) . . . . ?
C23 C22 N21 N22 -2(2) . . . . ?
C21 C22 N21 N22 -179.4(17) . . . . ?
C23 C22 N21 W1 176.2(16) . . . . ?
C21 C22 N21 W1 -1(3) . . . . ?
C23 C24 N22 N21 -1(2) . . . . ?
C25 C24 N22 N21 178.9(17) . . . . ?
C23 C24 N22 B1 -178.8(17) . . . . ?
C25 C24 N22 B1 1(3) . . . . ?
C22 N21 N22 C24 1.6(19) . . . . ?
W1 N21 N22 C24 -176.7(12) . . . . ?
C22 N21 N22 B1 179.8(15) . . . . ?
W1 N21 N22 B1 1(2) . . . . ?
C33 C32 N31 N32 0(2) . . . . ?
C31 C32 N31 N32 178.2(18) . . . . ?
C33 C32 N31 W1 179.6(12) . . . . ?
C31 C32 N31 W1 -2(3) . . . . ?
C33 C34 N32 N31 3(3) . . . . ?
C35 C34 N32 N31 180.0(19) . . . . ?
C33 C34 N32 B1 179(2) . . . . ?
C35 C34 N32 B1 -4(4) . . . . ?
C32 N31 N32 C34 -2(2) . . . . ?
W1 N31 N32 C34 178.7(15) . . . . ?
C32 N31 N32 B1 -178.6(18) . . . . ?
W1 N31 N32 B1 2(3) . . . . ?
C22 N21 W1 O1 -36(2) . . . . ?
N22 N21 W1 O1 141.8(14) . . . . ?
C22 N21 W1 N31 -137(2) . . . . ?
N22 N21 W1 N31 41.2(14) . . . . ?
C22 N21 W1 N1 59(2) . . . . ?
N22 N21 W1 N1 -123.1(14) . . . . ?
C22 N21 W1 N11 138(2) . . . . ?
N22 N21 W1 N11 -44.3(13) . . . . ?
C22 N21 W1 S1 143(4) . . . . ?
N22 N21 W1 S1 -39(6) . . . . ?
N32 N31 W1 O1 -131.3(16) . . . . ?
C32 N31 W1 O1 49.4(16) . . . . ?
N32 N31 W1 N21 -44.5(15) . . . . ?
C32 N31 W1 N21 136.2(16) . . . . ?
N32 N31 W1 N1 41(3) . . . . ?
C32 N31 W1 N1 -139(2) . . . . ?
N32 N31 W1 N11 37.0(15) . . . . ?
C32 N31 W1 N11 -142.3(15) . . . . ?
N32 N31 W1 S1 127.1(15) . . . . ?
C32 N31 W1 S1 -52.2(15) . . . . ?
C5 N1 W1 O1 105.3(15) . . . . ?
C1 N1 W1 O1 -71.9(18) . . . . ?
C5 N1 W1 N21 17.0(15) . . . . ?
C1 N1 W1 N21 -160.2(18) . . . . ?
C5 N1 W1 N31 -67(3) . . . . ?
C1 N1 W1 N31 116(3) . . . . ?
C5 N1 W1 N11 -63.0(14) . . . . ?
C1 N1 W1 N11 119.8(18) . . . . ?
C5 N1 W1 S1 -154.5(14) . . . . ?
C1 N1 W1 S1 28.3(17) . . . . ?
N12 N11 W1 O1 80(3) . . . . ?
C12 N11 W1 O1 -107(3) . . . . ?
N12 N11 W1 N21 50.6(13) . . . . ?
C12 N11 W1 N21 -136(2) . . . . ?
N12 N11 W1 N31 -34.2(12) . . . . ?
C12 N11 W1 N31 139(2) . . . . ?
N12 N11 W1 N1 146.8(13) . . . . ?
C12 N11 W1 N1 -40.1(19) . . . . ?
N12 N11 W1 S1 -128.7(12) . . . . ?
C12 N11 W1 S1 44.4(19) . . . . ?
C14 N12 B1 N32 -129(2) . . . . ?
N11 N12 B1 N32 63(2) . . . . ?
C14 N12 B1 N22 115(2) . . . . ?
N11 N12 B1 N22 -53(2) . . . . ?
C34 N32 B1 N12 122(3) . . . . ?
N31 N32 B1 N12 -62(2) . . . . ?
C34 N32 B1 N22 -120(3) . . . . ?
N31 N32 B1 N22 56(2) . . . . ?
C24 N22 B1 N12 -121.8(18) . . . . ?
N21 N22 B1 N12 61(2) . . . . ?
C24 N22 B1 N32 120.2(19) . . . . ?
N21 N22 B1 N32 -58(2) . . . . ?
O1 W1 S1 S2 60.5(5) . . . . ?
N21 W1 S1 S2 -118(5) . . . . ?
N31 W1 S1 S2 162.0(5) . . . . ?
N1 W1 S1 S2 -33.8(5) . . . . ?
N11 W1 S1 S2 -113.4(5) . . . . ?
N1 C1 S2 S1 -25(2) . . . . ?
C2 C1 S2 S1 152(2) . . . . ?
W1 S1 S2 C1 38.1(11) . . . . ?
