#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:09:42 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179679 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/01/7000126.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_7000126
loop_
_publ_author_name
'Sproules, Stephen A.'
'Morgan, Hugh T.'
'Doonan, Christian J.'
'White, Jonathan M.'
'Young, Charles G.'
_publ_section_title
;
 Synthesis and characterisation of second-generation metallodithiolene
 complexes of the type [Tp*ME(dithiolene)](M=Mo, W; E=O, S) and a novel
 'organoscorpionate' complex of tungsten.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3552
_journal_page_last               3557
_journal_paper_doi               10.1039/b506050h
_journal_year                    2005
_chemical_formula_moiety         Tp*WS{S2C2(CO2Me)2}
_chemical_formula_sum            'C21 H28 B N6 O4 S3 W'
_chemical_formula_weight         719.33
_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                 104.9620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3347(9)
_cell_length_b                   13.3284(9)
_cell_length_c                   15.9546(10)
_cell_measurement_reflns_used    1534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.92
_cell_measurement_theta_min      2.20
_cell_volume                     2739.5(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_sigmaI/netI    0.1263
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14338
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    4.484
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.795
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.795
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0477
_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)+(0.0165P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3031
_reflns_number_total             4819
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506050h.txt
_cod_data_source_block           wdss03
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7000126
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
C2 C 0.3028(6) -0.0210(6) 0.1295(6) 0.038(2) Uani 1 1 d . . .
C3 C 0.2560(7) -0.0405(6) 0.0467(6) 0.040(2) Uani 1 1 d . . .
C4 C 0.3541(8) -0.1003(6) 0.1939(6) 0.043(2) Uani 1 1 d . . .
C5 C 0.5051(7) -0.1821(7) 0.2660(7) 0.076(3) Uani 1 1 d . . .
H5A H 0.5779 -0.1827 0.2688 0.114 Uiso 1 1 calc R . .
H5B H 0.4762 -0.2472 0.2488 0.114 Uiso 1 1 calc R . .
H5C H 0.4956 -0.1656 0.3220 0.114 Uiso 1 1 calc R . .
C6 C 0.2644(7) -0.1407(7) 0.0098(7) 0.045(2) Uani 1 1 d . . .
C7 C 0.2410(10) -0.2373(7) -0.1172(6) 0.102(5) Uani 1 1 d . . .
H7A H 0.2161 -0.2295 -0.1789 0.153 Uiso 1 1 calc R . .
H7B H 0.1999 -0.2867 -0.0976 0.153 Uiso 1 1 calc R . .
H7C H 0.3122 -0.2585 -0.1030 0.153 Uiso 1 1 calc R . .
C11 C 0.4499(7) 0.1216(6) 0.0183(7) 0.064(3) Uani 1 1 d . . .
H11A H 0.4086 0.0842 0.0485 0.096 Uiso 1 1 calc R . .
H11B H 0.5202 0.1251 0.0533 0.096 Uiso 1 1 calc R . .
H11C H 0.4486 0.0888 -0.0356 0.096 Uiso 1 1 calc R . .
C12 C 0.4067(7) 0.2259(6) 0.0004(6) 0.038(2) Uani 1 1 d . . .
C13 C 0.4479(6) 0.2981(7) -0.0414(5) 0.046(2) Uani 1 1 d . . .
H13 H 0.5062 0.2918 -0.0628 0.055 Uiso 1 1 calc R . .
C14 C 0.3875(7) 0.3811(6) -0.0457(5) 0.037(2) Uani 1 1 d . . .
C15 C 0.3925(7) 0.4813(6) -0.0872(6) 0.058(3) Uani 1 1 d . . .
H15A H 0.3373 0.5232 -0.0787 0.087 Uiso 1 1 calc R . .
H15B H 0.3852 0.4724 -0.1481 0.087 Uiso 1 1 calc R . .
H15C H 0.4581 0.5124 -0.0612 0.087 Uiso 1 1 calc R . .
C21 C 0.1990(8) 0.2669(6) 0.2896(5) 0.062(3) Uani 1 1 d . . .
H21A H 0.1810 0.2048 0.2589 0.094 Uiso 1 1 calc R . .
H21B H 0.1427 0.2884 0.3125 0.094 Uiso 1 1 calc R . .
H21C H 0.2601 0.2575 0.3364 0.094 Uiso 1 1 calc R . .
C22 C 0.2199(7) 0.3454(6) 0.2285(6) 0.044(2) Uani 1 1 d . . .
C23 C 0.2485(7) 0.4436(7) 0.2460(6) 0.054(3) Uani 1 1 d . . .
H23 H 0.2597 0.4750 0.2997 0.065 Uiso 1 1 calc R . .
C24 C 0.2574(7) 0.4868(7) 0.1714(7) 0.051(3) Uani 1 1 d . . .
C25 C 0.2918(8) 0.5894(7) 0.1553(7) 0.080(4) Uani 1 1 d . . .
H25A H 0.3617 0.5998 0.1894 0.119 Uiso 1 1 calc R . .
H25B H 0.2469 0.6379 0.1712 0.119 Uiso 1 1 calc R . .
H25C H 0.2892 0.5966 0.0949 0.119 Uiso 1 1 calc R . .
C31 C -0.0443(7) 0.1641(7) -0.1140(6) 0.069(3) Uani 1 1 d . . .
H31A H -0.0052 0.1162 -0.0736 0.104 Uiso 1 1 calc R . .
H31B H -0.0483 0.1424 -0.1722 0.104 Uiso 1 1 calc R . .
H31C H -0.1130 0.1695 -0.1061 0.104 Uiso 1 1 calc R . .
C32 C 0.0086(7) 0.2649(7) -0.0986(6) 0.047(3) Uani 1 1 d . . .
C33 C -0.0232(8) 0.3543(9) -0.1430(6) 0.065(3) Uani 1 1 d . . .
H33 H -0.0823 0.3638 -0.1882 0.078 Uiso 1 1 calc R . .
C34 C 0.0491(8) 0.4251(8) -0.1073(7) 0.063(3) Uani 1 1 d . . .
C35 C 0.0506(8) 0.5338(7) -0.1300(7) 0.102(5) Uani 1 1 d . . .
H35A H 0.1112 0.5649 -0.0934 0.153 Uiso 1 1 calc R . .
H35B H -0.0104 0.5659 -0.1216 0.153 Uiso 1 1 calc R . .
H35C H 0.0522 0.5403 -0.1896 0.153 Uiso 1 1 calc R . .
N11 N 0.3204(5) 0.2600(5) 0.0213(4) 0.0347(17) Uani 1 1 d . . .
N12 N 0.3106(5) 0.3583(5) -0.0082(4) 0.0296(16) Uani 1 1 d . . .
N21 N 0.2104(5) 0.3260(5) 0.1439(4) 0.0404(18) Uani 1 1 d . . .
N22 N 0.2330(5) 0.4159(5) 0.1087(4) 0.0376(18) Uani 1 1 d . . .
N31 N 0.0967(5) 0.2818(5) -0.0370(5) 0.0400(19) Uani 1 1 d . . .
N32 N 0.1198(6) 0.3821(5) -0.0427(5) 0.044(2) Uani 1 1 d . . .
O1 O 0.3079(5) -0.1441(5) 0.2386(4) 0.063(2) Uani 1 1 d . . .
O2 O 0.4526(5) -0.1071(5) 0.2023(5) 0.069(2) Uani 1 1 d . . .
O3 O 0.3006(6) -0.2117(5) 0.0524(4) 0.078(2) Uani 1 1 d . . .
O4 O 0.2333(6) -0.1427(4) -0.0754(4) 0.071(2) Uani 1 1 d . . .
S1 S 0.0498(2) 0.1464(2) 0.11037(19) 0.0744(9) Uani 1 1 d . . .
S2 S 0.31029(19) 0.09993(17) 0.17387(15) 0.0499(7) Uani 1 1 d . . .
S3 S 0.19322(18) 0.05462(16) -0.02431(14) 0.0444(6) Uani 1 1 d . . .
W W 0.18110(3) 0.18985(3) 0.06868(2) 0.03684(12) Uani 1 1 d . . .
B1 B 0.2230(8) 0.4228(8) 0.0117(7) 0.043(3) Uani 1 1 d . . .
H1 H 0.2312 0.4928 -0.0043 0.051 Uiso 1 1 calc R . .
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'
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'
W W -0.8490 6.8722 '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'
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 C4 123.5(8) . . ?
C3 C2 S2 122.9(7) . . ?
C4 C2 S2 113.6(6) . . ?
C2 C3 C6 120.6(8) . . ?
C2 C3 S3 121.4(7) . . ?
C6 C3 S3 117.8(7) . . ?
O1 C4 O2 124.5(9) . . ?
O1 C4 C2 122.1(9) . . ?
O2 C4 C2 113.0(8) . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O3 C6 O4 123.2(9) . . ?
O3 C6 C3 123.5(9) . . ?
O4 C6 C3 113.3(8) . . ?
O4 C7 H7A 109.5 . . ?
O4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
O4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
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 . . ?
N11 C12 C13 111.0(8) . . ?
N11 C12 C11 124.9(8) . . ?
C13 C12 C11 124.2(9) . . ?
C14 C13 C12 106.9(8) . . ?
C14 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
N12 C14 C13 107.6(7) . . ?
N12 C14 C15 121.4(8) . . ?
C13 C14 C15 130.8(9) . . ?
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 . . ?
N21 C22 C23 109.6(8) . . ?
N21 C22 C21 122.1(8) . . ?
C23 C22 C21 128.3(9) . . ?
C24 C23 C22 108.0(9) . . ?
C24 C23 H23 126.0 . . ?
C22 C23 H23 126.0 . . ?
N22 C24 C23 107.0(8) . . ?
N22 C24 C25 122.8(9) . . ?
C23 C24 C25 130.1(9) . . ?
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 . . ?
N31 C32 C33 108.8(8) . . ?
N31 C32 C31 123.6(9) . . ?
C33 C32 C31 127.6(9) . . ?
C34 C33 C32 106.9(9) . . ?
C34 C33 H33 126.6 . . ?
C32 C33 H33 126.6 . . ?
N32 C34 C33 107.9(9) . . ?
N32 C34 C35 123.6(10) . . ?
C33 C34 C35 128.5(10) . . ?
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 . . ?
C12 N11 N12 104.2(7) . . ?
C12 N11 W 136.9(6) . . ?
N12 N11 W 117.9(5) . . ?
C14 N12 N11 110.3(7) . . ?
C14 N12 B1 131.8(7) . . ?
N11 N12 B1 117.7(7) . . ?
C22 N21 N22 105.4(7) . . ?
C22 N21 W 132.5(6) . . ?
N22 N21 W 121.9(5) . . ?
C24 N22 N21 109.8(7) . . ?
C24 N22 B1 130.6(8) . . ?
N21 N22 B1 119.5(7) . . ?
C32 N31 N32 106.4(7) . . ?
C32 N31 W 131.2(6) . . ?
N32 N31 W 121.5(6) . . ?
C34 N32 N31 110.0(8) . . ?
C34 N32 B1 129.9(8) . . ?
N31 N32 B1 119.4(7) . . ?
C4 O2 C5 114.2(7) . . ?
C6 O4 C7 117.0(7) . . ?
C2 S2 W 102.8(3) . . ?
C3 S3 W 104.1(3) . . ?
S1 W N31 95.5(2) . . ?
S1 W N21 95.83(19) . . ?
N31 W N21 86.6(3) . . ?
S1 W S3 100.67(10) . . ?
N31 W S3 92.81(18) . . ?
N21 W S3 163.47(19) . . ?
S1 W N11 172.64(18) . . ?
N31 W N11 79.6(2) . . ?
N21 W N11 78.5(2) . . ?
S3 W N11 85.11(17) . . ?
S1 W S2 98.46(10) . . ?
N31 W S2 166.08(19) . . ?
N21 W S2 92.11(18) . . ?
S3 W S2 84.54(8) . . ?
N11 W S2 86.54(16) . . ?
N22 B1 N32 112.7(8) . . ?
N22 B1 N12 107.6(7) . . ?
N32 B1 N12 107.7(7) . . ?
N22 B1 H1 109.6 . . ?
N32 B1 H1 109.6 . . ?
N12 B1 H1 109.6 . . ?
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 1.332(10) . ?
C2 C4 1.509(11) . ?
C2 S2 1.753(8) . ?
C3 C6 1.476(11) . ?
C3 S3 1.762(8) . ?
C4 O1 1.206(10) . ?
C4 O2 1.289(10) . ?
C5 O2 1.469(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 O3 1.192(9) . ?
C6 O4 1.315(10) . ?
C7 O4 1.441(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C11 C12 1.504(10) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N11 1.357(10) . ?
C12 C13 1.365(11) . ?
C13 C14 1.360(10) . ?
C13 H13 0.9300 . ?
C14 N12 1.348(9) . ?
C14 C15 1.499(10) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 C22 1.504(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N21 1.347(10) . ?
C22 C23 1.372(11) . ?
C23 C24 1.355(12) . ?
C23 H23 0.9300 . ?
C24 N22 1.353(10) . ?
C24 C25 1.485(11) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C31 C32 1.508(11) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 N31 1.343(9) . ?
C32 C33 1.395(11) . ?
C33 C34 1.364(12) . ?
C33 H33 0.9300 . ?
C34 N32 1.333(10) . ?
C34 C35 1.495(13) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N11 N12 1.387(8) . ?
N11 W 2.371(7) . ?
N12 B1 1.548(11) . ?
N21 N22 1.388(8) . ?
N21 W 2.156(7) . ?
N22 B1 1.522(12) . ?
N31 N32 1.379(8) . ?
N31 W 2.153(7) . ?
N32 B1 1.525(11) . ?
S1 W 2.108(3) . ?
S2 W 2.393(2) . ?
S3 W 2.366(2) . ?
B1 H1 0.9800 . ?
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
C4 C2 C3 C6 -8.5(14) . . . . ?
S2 C2 C3 C6 171.5(6) . . . . ?
C4 C2 C3 S3 177.6(7) . . . . ?
S2 C2 C3 S3 -2.4(11) . . . . ?
C3 C2 C4 O1 -91.5(12) . . . . ?
S2 C2 C4 O1 88.4(10) . . . . ?
C3 C2 C4 O2 95.7(11) . . . . ?
S2 C2 C4 O2 -84.3(9) . . . . ?
C2 C3 C6 O3 9.7(15) . . . . ?
S3 C3 C6 O3 -176.1(8) . . . . ?
C2 C3 C6 O4 -166.7(9) . . . . ?
S3 C3 C6 O4 7.5(11) . . . . ?
N11 C12 C13 C14 1.2(10) . . . . ?
C11 C12 C13 C14 179.5(8) . . . . ?
C12 C13 C14 N12 -0.9(10) . . . . ?
C12 C13 C14 C15 -177.1(8) . . . . ?
N21 C22 C23 C24 -0.2(11) . . . . ?
C21 C22 C23 C24 -179.2(9) . . . . ?
C22 C23 C24 N22 0.9(11) . . . . ?
C22 C23 C24 C25 -176.2(9) . . . . ?
N31 C32 C33 C34 0.9(11) . . . . ?
C31 C32 C33 C34 -179.4(9) . . . . ?
C32 C33 C34 N32 -1.7(12) . . . . ?
C32 C33 C34 C35 -178.7(11) . . . . ?
C13 C12 N11 N12 -1.0(9) . . . . ?
C11 C12 N11 N12 -179.4(8) . . . . ?
C13 C12 N11 W 166.4(6) . . . . ?
C11 C12 N11 W -11.9(13) . . . . ?
C13 C14 N12 N11 0.2(9) . . . . ?
C15 C14 N12 N11 176.9(7) . . . . ?
C13 C14 N12 B1 175.5(8) . . . . ?
C15 C14 N12 B1 -7.8(13) . . . . ?
C12 N11 N12 C14 0.5(8) . . . . ?
W N11 N12 C14 -169.9(5) . . . . ?
C12 N11 N12 B1 -175.5(7) . . . . ?
W N11 N12 B1 14.1(8) . . . . ?
C23 C22 N21 N22 -0.6(10) . . . . ?
C21 C22 N21 N22 178.5(7) . . . . ?
C23 C22 N21 W 174.2(6) . . . . ?
C21 C22 N21 W -6.6(13) . . . . ?
C23 C24 N22 N21 -1.3(10) . . . . ?
C25 C24 N22 N21 176.0(8) . . . . ?
C23 C24 N22 B1 175.7(8) . . . . ?
C25 C24 N22 B1 -7.0(15) . . . . ?
C22 N21 N22 C24 1.2(9) . . . . ?
W N21 N22 C24 -174.3(5) . . . . ?
C22 N21 N22 B1 -176.2(7) . . . . ?
W N21 N22 B1 8.3(10) . . . . ?
C33 C32 N31 N32 0.3(10) . . . . ?
C31 C32 N31 N32 -179.5(8) . . . . ?
C33 C32 N31 W 170.0(6) . . . . ?
C31 C32 N31 W -9.8(13) . . . . ?
C33 C34 N32 N31 1.9(11) . . . . ?
C35 C34 N32 N31 179.1(9) . . . . ?
C33 C34 N32 B1 172.1(9) . . . . ?
C35 C34 N32 B1 -10.6(16) . . . . ?
C32 N31 N32 C34 -1.3(10) . . . . ?
W N31 N32 C34 -172.3(6) . . . . ?
C32 N31 N32 B1 -172.7(7) . . . . ?
W N31 N32 B1 16.3(10) . . . . ?
O1 C4 O2 C5 6.2(14) . . . . ?
C2 C4 O2 C5 178.7(7) . . . . ?
O3 C6 O4 C7 2.2(16) . . . . ?
C3 C6 O4 C7 178.6(9) . . . . ?
C3 C2 S2 W 16.4(8) . . . . ?
C4 C2 S2 W -163.6(6) . . . . ?
C2 C3 S3 W -13.3(8) . . . . ?
C6 C3 S3 W 172.7(6) . . . . ?
C32 N31 W S1 -46.0(7) . . . . ?
N32 N31 W S1 122.4(6) . . . . ?
C32 N31 W N21 -141.5(8) . . . . ?
N32 N31 W N21 26.9(6) . . . . ?
C32 N31 W S3 55.0(7) . . . . ?
N32 N31 W S3 -136.6(6) . . . . ?
C32 N31 W N11 139.5(8) . . . . ?
N32 N31 W N11 -52.1(6) . . . . ?
C32 N31 W S2 133.6(8) . . . . ?
N32 N31 W S2 -58.0(11) . . . . ?
C22 N21 W S1 51.0(8) . . . . ?
N22 N21 W S1 -134.8(5) . . . . ?
C22 N21 W N31 146.2(8) . . . . ?
N22 N21 W N31 -39.7(6) . . . . ?
C22 N21 W S3 -125.6(8) . . . . ?
N22 N21 W S3 48.6(10) . . . . ?
C22 N21 W N11 -133.8(8) . . . . ?
N22 N21 W N11 40.4(5) . . . . ?
C22 N21 W S2 -47.7(8) . . . . ?
N22 N21 W S2 126.5(5) . . . . ?
C3 S3 W S1 -80.9(3) . . . . ?
C3 S3 W N31 -177.0(3) . . . . ?
C3 S3 W N21 95.6(7) . . . . ?
C3 S3 W N11 103.7(3) . . . . ?
C3 S3 W S2 16.7(3) . . . . ?
C12 N11 W S1 -178.7(10) . . . . ?
N12 N11 W S1 -12.4(17) . . . . ?
C12 N11 W N31 -130.3(8) . . . . ?
N12 N11 W N31 35.9(5) . . . . ?
C12 N11 W N21 141.1(8) . . . . ?
N12 N11 W N21 -52.6(5) . . . . ?
C12 N11 W S3 -36.5(8) . . . . ?
N12 N11 W S3 129.7(5) . . . . ?
C12 N11 W S2 48.3(8) . . . . ?
N12 N11 W S2 -145.5(5) . . . . ?
C2 S2 W S1 82.7(3) . . . . ?
C2 S2 W N31 -96.9(8) . . . . ?
C2 S2 W N21 178.9(3) . . . . ?
C2 S2 W S3 -17.4(3) . . . . ?
C2 S2 W N11 -102.8(3) . . . . ?
C24 N22 B1 N32 -127.7(9) . . . . ?
N21 N22 B1 N32 49.1(10) . . . . ?
C24 N22 B1 N12 113.8(10) . . . . ?
N21 N22 B1 N12 -69.4(9) . . . . ?
C34 N32 B1 N22 126.6(10) . . . . ?
N31 N32 B1 N22 -63.9(10) . . . . ?
C34 N32 B1 N12 -114.8(10) . . . . ?
N31 N32 B1 N12 54.6(10) . . . . ?
C14 N12 B1 N22 -123.0(9) . . . . ?
N11 N12 B1 N22 52.0(9) . . . . ?
C14 N12 B1 N32 115.3(9) . . . . ?
N11 N12 B1 N32 -69.7(9) . . . . ?
