#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307931.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_4307931
loop_
_publ_author_name
'Stanislav Groysman'
'R. H. Holm'
_publ_contact_author_address
;
Department of Chemistry and Chemical Biology
Harvard University
12 Oxford Street
Cambridge, MA 02138
USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '617 496-9289'
_publ_contact_author_name        'Richard H. Holm'
_publ_contact_author_phone       '617 495-0853'
_publ_section_title
;
Synthesis and Structures of Bis(dithiolene)tungsten(IV,VI) Thiolate and
Selenolate Complexes: Approaches to the Active Sites of Molybdenum and
Tungsten Formate Dehydrogenases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4090
_journal_page_last               4102
_journal_paper_doi               10.1021/ic062441a
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C38 H58 S6 W'
_chemical_formula_sum            'C38 H58 S6 W'
_chemical_formula_weight         891.05
_chemical_name_common            20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.490(4)
_cell_angle_beta                 94.872(3)
_cell_angle_gamma                102.656(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5460(18)
_cell_length_b                   14.131(2)
_cell_length_c                   14.663(3)
_cell_measurement_reflns_used    4458
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2104.8(6)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart APEX CCD'
_diffrn_measurement_method       ω
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.066
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.734
_refine_diff_density_min         -2.651
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1004P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                5402
_reflns_number_total             7378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062441asi20070323_105048_01.cif
_cod_data_source_block           stas02
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_Hall     -P1
_cod_database_code               4307931
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.63562(4) 0.51976(3) 0.25945(2) 0.03054(16) Uani 1 1 d . . .
S1 S 0.6815(2) 0.49053(19) 0.10410(15) 0.0353(5) Uani 1 1 d . . .
S2 S 0.4355(2) 0.41613(19) 0.19111(16) 0.0371(6) Uani 1 1 d . . .
S3 S 0.4785(2) 0.6039(2) 0.31324(16) 0.0386(6) Uani 1 1 d . . .
S4 S 0.6900(2) 0.5387(2) 0.42291(15) 0.0362(6) Uani 1 1 d . . .
S5 S 0.7813(2) 0.66623(19) 0.23539(16) 0.0372(6) Uani 1 1 d . . .
S6 S 0.7610(2) 0.40691(19) 0.29587(16) 0.0361(6) Uani 1 1 d . . .
C1 C 0.5603(9) 0.3987(7) 0.0420(6) 0.036(2) Uani 1 1 d . . .
C2 C 0.4490(9) 0.3669(7) 0.0802(6) 0.037(2) Uani 1 1 d . . .
C3 C 0.6058(9) 0.6116(7) 0.4787(6) 0.035(2) Uani 1 1 d . . .
C4 C 0.5104(9) 0.6422(8) 0.4302(6) 0.039(2) Uani 1 1 d . . .
C5 C 0.5847(12) 0.3592(8) -0.0523(7) 0.051(3) Uani 1 1 d . . .
H5A H 0.5962 0.2923 -0.0521 0.077 Uiso 1 1 calc R . .
H5B H 0.6639 0.4006 -0.0697 0.077 Uiso 1 1 calc R . .
H5C H 0.5100 0.3589 -0.0970 0.077 Uiso 1 1 calc R . .
C6 C 0.3299(10) 0.2951(9) 0.0312(8) 0.053(3) Uani 1 1 d . . .
H6A H 0.2991 0.3199 -0.0243 0.079 Uiso 1 1 calc R . .
H6B H 0.2609 0.2862 0.0724 0.079 Uiso 1 1 calc R . .
H6C H 0.3518 0.2321 0.0135 0.079 Uiso 1 1 calc R . .
C7 C 0.6436(11) 0.6423(9) 0.5815(6) 0.050(3) Uani 1 1 d . . .
H7A H 0.6633 0.7139 0.5949 0.075 Uiso 1 1 calc R . .
H7B H 0.7210 0.6188 0.6011 0.075 Uiso 1 1 calc R . .
H7C H 0.5710 0.6141 0.6150 0.075 Uiso 1 1 calc R . .
C8 C 0.4277(11) 0.7050(9) 0.4741(8) 0.055(3) Uani 1 1 d . . .
H8A H 0.3804 0.6709 0.5200 0.082 Uiso 1 1 calc R . .
H8B H 0.3648 0.7176 0.4264 0.082 Uiso 1 1 calc R . .
H8C H 0.4839 0.7672 0.5043 0.082 Uiso 1 1 calc R . .
C11 C 0.8028(10) 0.7530(8) 0.3381(7) 0.042(2) Uani 1 1 d . . .
C12 C 0.7275(12) 0.8242(8) 0.3412(8) 0.053(3) Uani 1 1 d . . .
C13 C 0.7442(13) 0.8893(10) 0.4209(10) 0.073(4) Uani 1 1 d . . .
H13 H 0.6931 0.9370 0.4249 0.088 Uiso 1 1 calc R . .
C14 C 0.8335(15) 0.8876(12) 0.4958(10) 0.083(5) Uani 1 1 d . . .
C15 C 0.9096(13) 0.8213(12) 0.4892(8) 0.075(5) Uani 1 1 d . . .
H15 H 0.9721 0.8214 0.5399 0.090 Uiso 1 1 calc R . .
C16 C 0.8988(11) 0.7527(9) 0.4100(7) 0.053(3) Uani 1 1 d . . .
C17 C 0.9908(10) 0.6855(10) 0.4005(8) 0.059(3) Uani 1 1 d . . .
H17 H 0.9403 0.6228 0.3634 0.071 Uiso 1 1 calc R . .
C18 C 0.6360(13) 0.8328(9) 0.2586(9) 0.063(3) Uani 1 1 d . . .
H18 H 0.6009 0.7651 0.2251 0.075 Uiso 1 1 calc R . .
C19 C 0.8420(15) 0.9616(12) 0.5813(11) 0.088(5) Uani 1 1 d U . .
H19 H 0.8651 1.0280 0.5615 0.105 Uiso 1 1 calc R . .
C20 C 1.1023(11) 0.7294(12) 0.3449(9) 0.076(4) Uani 1 1 d . . .
H20A H 1.1583 0.7884 0.3815 0.114 Uiso 1 1 calc R . .
H20B H 1.0649 0.7465 0.2872 0.114 Uiso 1 1 calc R . .
H20C H 1.1544 0.6812 0.3307 0.114 Uiso 1 1 calc R . .
C21 C 1.0473(13) 0.6601(13) 0.4909(9) 0.091(5) Uani 1 1 d . . .
H21A H 1.1034 0.7193 0.5271 0.136 Uiso 1 1 calc R . .
H21B H 1.0992 0.6114 0.4779 0.136 Uiso 1 1 calc R . .
H21C H 0.9760 0.6332 0.5260 0.136 Uiso 1 1 calc R . .
C22 C 0.946(2) 0.9579(17) 0.6550(16) 0.142(8) Uani 1 1 d U . .
H22A H 0.9616 1.0166 0.7008 0.213 Uiso 1 1 calc R . .
H22B H 1.0272 0.9552 0.6276 0.213 Uiso 1 1 calc R . .
H22C H 0.9188 0.8995 0.6853 0.213 Uiso 1 1 calc R . .
C23 C 0.719(2) 0.9549(16) 0.6237(15) 0.130(7) Uani 1 1 d U . .
H23A H 0.6888 0.8889 0.6400 0.195 Uiso 1 1 calc R . .
H23B H 0.6518 0.9686 0.5797 0.195 Uiso 1 1 calc R . .
H23C H 0.7332 1.0028 0.6796 0.195 Uiso 1 1 calc R . .
C24 C 0.7144(16) 0.8924(10) 0.1920(10) 0.081(4) Uani 1 1 d . . .
H24A H 0.7428 0.9611 0.2197 0.122 Uiso 1 1 calc R . .
H24B H 0.6591 0.8877 0.1337 0.122 Uiso 1 1 calc R . .
H24C H 0.7912 0.8665 0.1801 0.122 Uiso 1 1 calc R . .
C25 C 0.5185(14) 0.8728(10) 0.2835(12) 0.084(5) Uani 1 1 d . . .
H25A H 0.4728 0.8342 0.3273 0.126 Uiso 1 1 calc R . .
H25B H 0.4587 0.8687 0.2274 0.126 Uiso 1 1 calc R . .
H25C H 0.5484 0.9413 0.3116 0.126 Uiso 1 1 calc R . .
C31 C 0.7985(10) 0.3330(8) 0.1974(7) 0.043(2) Uani 1 1 d . A .
C32 C 0.9120(10) 0.3704(9) 0.1593(7) 0.045(3) Uani 1 1 d . . .
C33 C 0.9403(13) 0.3086(10) 0.0841(8) 0.065(3) Uani 1 1 d . A .
H33 H 1.0181 0.3301 0.0566 0.078 Uiso 1 1 calc R . .
C34 C 0.8592(15) 0.2182(12) 0.0491(9) 0.075(4) Uani 1 1 d . . .
C35 C 0.7474(13) 0.1862(9) 0.0913(8) 0.067(4) Uani 1 1 d . A .
H35 H 0.6903 0.1248 0.0676 0.081 Uiso 1 1 calc R . .
C36 C 0.7175(11) 0.2413(9) 0.1663(7) 0.049(3) Uani 1 1 d . . .
C37 C 0.5999(11) 0.2010(8) 0.2165(9) 0.054(3) Uani 1 1 d . A .
H37 H 0.5595 0.2565 0.2367 0.065 Uiso 1 1 calc R . .
C39 C 1.0063(10) 0.4616(8) 0.1977(8) 0.048(3) Uani 1 1 d . . .
H39 H 0.9547 0.5072 0.2248 0.057 Uiso 1 1 calc R . .
C40 C 0.4948(13) 0.1219(10) 0.1565(11) 0.080(4) Uani 1 1 d . . .
H40A H 0.4632 0.1483 0.1022 0.121 Uiso 1 1 calc R A .
H40B H 0.4218 0.1003 0.1922 0.121 Uiso 1 1 calc R . .
H40C H 0.5317 0.0661 0.1365 0.121 Uiso 1 1 calc R . .
C41 C 0.6466(14) 0.1611(9) 0.3036(9) 0.065(3) Uani 1 1 d . . .
H41A H 0.6876 0.1069 0.2857 0.097 Uiso 1 1 calc R A .
H41B H 0.5716 0.1376 0.3369 0.097 Uiso 1 1 calc R . .
H41C H 0.7104 0.2133 0.3437 0.097 Uiso 1 1 calc R . .
C42 C 1.0849(14) 0.5143(12) 0.1298(9) 0.085(5) Uani 1 1 d . . .
H42A H 1.1452 0.5736 0.1624 0.128 Uiso 1 1 calc R . .
H42B H 1.0257 0.5321 0.0829 0.128 Uiso 1 1 calc R . .
H42C H 1.1350 0.4713 0.0998 0.128 Uiso 1 1 calc R . .
C43 C 1.0967(10) 0.4451(10) 0.2761(10) 0.064(4) Uani 1 1 d . . .
H43A H 1.0454 0.4191 0.3241 0.096 Uiso 1 1 calc R . .
H43B H 1.1571 0.5073 0.3019 0.096 Uiso 1 1 calc R . .
H43C H 1.1466 0.3982 0.2532 0.096 Uiso 1 1 calc R . .
C38' C 0.8905(19) 0.1535(14) -0.0343(13) 0.115(6) Uani 0.60 1 d PDU A 1
H38' H 0.9834 0.1761 -0.0466 0.139 Uiso 0.60 1 calc PR A 1
C44' C 0.797(3) 0.153(2) -0.1181(17) 0.102(8) Uani 0.60 1 d PDU A 1
H44A H 0.8072 0.2198 -0.1333 0.153 Uiso 0.60 1 calc PR A 1
H44B H 0.7074 0.1278 -0.1053 0.153 Uiso 0.60 1 calc PR A 1
H44C H 0.8170 0.1110 -0.1704 0.153 Uiso 0.60 1 calc PR A 1
C45' C 0.858(4) 0.0475(15) -0.027(2) 0.160(13) Uani 0.60 1 d PDU A 1
H45A H 0.9126 0.0350 0.0262 0.239 Uiso 0.60 1 calc PR A 1
H45B H 0.8753 0.0107 -0.0833 0.239 Uiso 0.60 1 calc PR A 1
H45C H 0.7658 0.0266 -0.0177 0.239 Uiso 0.60 1 calc PR A 1
C38" C 0.8905(19) 0.1535(14) -0.0343(13) 0.115(6) Uani 0.40 1 d PDU A 2
H38" H 0.8138 0.0966 -0.0518 0.139 Uiso 0.40 1 calc PR A 2
C44" C 0.915(4) 0.201(3) -0.118(2) 0.102(8) Uani 0.40 1 d PDU A 2
H44D H 0.8427 0.2321 -0.1337 0.153 Uiso 0.40 1 calc PR A 2
H44E H 0.9206 0.1523 -0.1689 0.153 Uiso 0.40 1 calc PR A 2
H44F H 0.9970 0.2513 -0.1053 0.153 Uiso 0.40 1 calc PR A 2
C45" C 1.007(3) 0.1140(15) -0.018(4) 0.160(13) Uani 0.40 1 d PDU A 2
H45D H 1.0005 0.0797 0.0367 0.239 Uiso 0.40 1 calc PR A 2
H45E H 1.0856 0.1678 -0.0072 0.239 Uiso 0.40 1 calc PR A 2
H45F H 1.0135 0.0683 -0.0717 0.239 Uiso 0.40 1 calc PR A 2
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'
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'
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
S2 W1 S6 102.32(9) . . ?
S2 W1 S5 139.06(9) . . ?
S6 W1 S5 108.08(9) . . ?
S2 W1 S3 77.13(9) . . ?
S6 W1 S3 143.84(8) . . ?
S5 W1 S3 93.06(9) . . ?
S2 W1 S1 79.32(8) . . ?
S6 W1 S1 87.76(8) . . ?
S5 W1 S1 75.21(8) . . ?
S3 W1 S1 126.65(8) . . ?
S2 W1 S4 119.73(9) . . ?
S6 W1 S4 70.78(8) . . ?
S5 W1 S4 96.14(9) . . ?
S3 W1 S4 78.23(8) . . ?
S1 W1 S4 153.37(8) . . ?
C1 S1 W1 110.4(3) . . ?
C2 S2 W1 110.8(3) . . ?
C4 S3 W1 111.3(3) . . ?
C3 S4 W1 111.6(3) . . ?
C11 S5 W1 108.4(3) . . ?
C31 S6 W1 115.0(3) . . ?
C2 C1 C5 123.9(9) . . ?
C2 C1 S1 118.8(7) . . ?
C5 C1 S1 117.3(8) . . ?
C1 C2 C6 124.8(9) . . ?
C1 C2 S2 119.2(7) . . ?
C6 C2 S2 115.9(7) . . ?
C4 C3 C7 122.8(9) . . ?
C4 C3 S4 119.4(7) . . ?
C7 C3 S4 117.7(7) . . ?
C3 C4 C8 123.3(9) . . ?
C3 C4 S3 118.4(7) . . ?
C8 C4 S3 118.2(7) . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C16 C11 C12 121.7(10) . . ?
C16 C11 S5 119.7(9) . . ?
C12 C11 S5 118.5(8) . . ?
C13 C12 C11 117.6(12) . . ?
C13 C12 C18 120.5(12) . . ?
C11 C12 C18 121.8(10) . . ?
C12 C13 C14 122.1(14) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 119.1(12) . . ?
C15 C14 C19 123.2(16) . . ?
C13 C14 C19 117.8(17) . . ?
C14 C15 C16 122.2(13) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C15 117.1(13) . . ?
C11 C16 C17 121.2(10) . . ?
C15 C16 C17 121.7(11) . . ?
C16 C17 C21 115.1(11) . . ?
C16 C17 C20 109.6(11) . . ?
C21 C17 C20 110.1(10) . . ?
C16 C17 H17 107.2 . . ?
C21 C17 H17 107.2 . . ?
C20 C17 H17 107.2 . . ?
C12 C18 C25 114.2(12) . . ?
C12 C18 C24 109.5(11) . . ?
C25 C18 C24 112.0(11) . . ?
C12 C18 H18 106.9 . . ?
C25 C18 H18 106.9 . . ?
C24 C18 H18 106.9 . . ?
C23 C19 C22 107.8(16) . . ?
C23 C19 C14 114.6(13) . . ?
C22 C19 C14 113.5(16) . . ?
C23 C19 H19 106.8 . . ?
C22 C19 H19 106.8 . . ?
C14 C19 H19 106.8 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 C36 123.4(10) . . ?
C32 C31 S6 117.0(9) . . ?
C36 C31 S6 119.5(8) . . ?
C31 C32 C33 115.3(11) . . ?
C31 C32 C39 124.1(10) . . ?
C33 C32 C39 120.3(10) . . ?
C34 C33 C32 122.8(12) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 118.2(11) . . ?
C33 C34 C38' 121.8(14) . . ?
C35 C34 C38' 120.0(14) . . ?
C36 C35 C34 121.5(12) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C31 118.7(11) . . ?
C35 C36 C37 120.6(11) . . ?
C31 C36 C37 120.7(10) . . ?
C40 C37 C36 113.6(10) . . ?
C40 C37 C41 109.8(10) . . ?
C36 C37 C41 109.6(10) . . ?
C40 C37 H37 107.9 . . ?
C36 C37 H37 107.9 . . ?
C41 C37 H37 107.9 . . ?
C32 C39 C43 110.8(9) . . ?
C32 C39 C42 116.0(11) . . ?
C43 C39 C42 109.7(10) . . ?
C32 C39 H39 106.6 . . ?
C43 C39 H39 106.6 . . ?
C42 C39 H39 106.6 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45' C38' C44' 99.1(19) . . ?
C45' C38' C34 113.8(17) . . ?
C44' C38' C34 110.0(18) . . ?
C45' C38' H38' 111.1 . . ?
C44' C38' H38' 111.1 . . ?
C34 C38' H38' 111.1 . . ?
C38' C44' H44A 109.5 . . ?
C38' C44' H44B 109.5 . . ?
H44A C44' H44B 109.5 . . ?
C38' C44' H44C 109.5 . . ?
H44A C44' H44C 109.5 . . ?
H44B C44' H44C 109.5 . . ?
C38' C45' H45A 109.5 . . ?
C38' C45' H45B 109.5 . . ?
H45A C45' H45B 109.5 . . ?
C38' C45' H45C 109.5 . . ?
H45A C45' H45C 109.5 . . ?
H45B C45' H45C 109.5 . . ?
H44D C44" H44E 109.5 . . ?
H44D C44" H44F 109.5 . . ?
H44E C44" H44F 109.5 . . ?
H45D C45" H45E 109.5 . . ?
H45D C45" H45F 109.5 . . ?
H45E C45" H45F 109.5 . . ?
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
W1 S2 2.357(2) . ?
W1 S6 2.361(2) . ?
W1 S5 2.374(3) . ?
W1 S3 2.378(2) . ?
W1 S1 2.378(2) . ?
W1 S4 2.387(2) . ?
S1 C1 1.719(10) . ?
S2 C2 1.725(10) . ?
S3 C4 1.720(9) . ?
S4 C3 1.690(10) . ?
S5 C11 1.797(10) . ?
S6 C31 1.808(11) . ?
C1 C2 1.354(13) . ?
C1 C5 1.496(13) . ?
C2 C6 1.499(14) . ?
C3 C4 1.358(13) . ?
C3 C7 1.513(12) . ?
C4 C8 1.506(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 C16 1.399(15) . ?
C11 C12 1.411(16) . ?
C12 C13 1.377(16) . ?
C12 C18 1.517(17) . ?
C13 C14 1.39(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.36(2) . ?
C14 C19 1.523(18) . ?
C15 C16 1.405(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.503(18) . ?
C17 C21 1.519(16) . ?
C17 C20 1.547(15) . ?
C17 H17 1.0000 . ?
C18 C25 1.526(18) . ?
C18 C24 1.538(18) . ?
C18 H18 1.0000 . ?
C19 C23 1.48(2) . ?
C19 C22 1.49(3) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.389(14) . ?
C31 C36 1.389(15) . ?
C32 C33 1.422(15) . ?
C32 C39 1.465(15) . ?
C33 C34 1.387(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(18) . ?
C34 C38' 1.55(2) . ?
C35 C36 1.375(16) . ?
C35 H35 0.9500 . ?
C36 C37 1.531(16) . ?
C37 C40 1.524(17) . ?
C37 C41 1.539(17) . ?
C37 H37 1.0000 . ?
C39 C43 1.501(15) . ?
C39 C42 1.507(16) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C38' C45' 1.482(15) . ?
C38' C44' 1.504(15) . ?
C38' H38' 1.0000 . ?
C44' H44A 0.9800 . ?
C44' H44B 0.9800 . ?
C44' H44C 0.9800 . ?
C45' H45A 0.9800 . ?
C45' H45B 0.9800 . ?
C45' H45C 0.9800 . ?
C44" H44D 0.9800 . ?
C44" H44E 0.9800 . ?
C44" H44F 0.9800 . ?
C45" H45D 0.9800 . ?
C45" H45E 0.9800 . ?
C45" H45F 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
S2 W1 S1 C1 -10.6(3) . . . . ?
S6 W1 S1 C1 92.4(3) . . . . ?
S5 W1 S1 C1 -158.2(4) . . . . ?
S3 W1 S1 C1 -75.6(4) . . . . ?
S4 W1 S1 C1 128.0(4) . . . . ?
S6 W1 S2 C2 -75.8(4) . . . . ?
S5 W1 S2 C2 61.7(4) . . . . ?
S3 W1 S2 C2 141.3(4) . . . . ?
S1 W1 S2 C2 9.5(4) . . . . ?
S4 W1 S2 C2 -150.5(4) . . . . ?
S2 W1 S3 C4 133.0(4) . . . . ?
S6 W1 S3 C4 39.7(4) . . . . ?
S5 W1 S3 C4 -87.2(4) . . . . ?
S1 W1 S3 C4 -161.0(4) . . . . ?
S4 W1 S3 C4 8.4(4) . . . . ?
S2 W1 S4 C3 -75.8(4) . . . . ?
S6 W1 S4 C3 -169.3(4) . . . . ?
S5 W1 S4 C3 83.6(4) . . . . ?
S3 W1 S4 C3 -8.2(4) . . . . ?
S1 W1 S4 C3 152.7(4) . . . . ?
S2 W1 S5 C11 123.6(4) . . . . ?
S6 W1 S5 C11 -100.5(4) . . . . ?
S3 W1 S5 C11 49.8(4) . . . . ?
S1 W1 S5 C11 176.9(4) . . . . ?
S4 W1 S5 C11 -28.7(4) . . . . ?
S2 W1 S6 C31 65.1(4) . . . . ?
S5 W1 S6 C31 -87.1(4) . . . . ?
S3 W1 S6 C31 150.1(4) . . . . ?
S1 W1 S6 C31 -13.5(4) . . . . ?
S4 W1 S6 C31 -177.4(4) . . . . ?
W1 S1 C1 C2 10.6(9) . . . . ?
W1 S1 C1 C5 -169.8(7) . . . . ?
C5 C1 C2 C6 -6.1(16) . . . . ?
S1 C1 C2 C6 173.4(8) . . . . ?
C5 C1 C2 S2 178.0(8) . . . . ?
S1 C1 C2 S2 -2.4(12) . . . . ?
W1 S2 C2 C1 -7.1(9) . . . . ?
W1 S2 C2 C6 176.7(7) . . . . ?
W1 S4 C3 C4 6.9(9) . . . . ?
W1 S4 C3 C7 -171.5(7) . . . . ?
C7 C3 C4 C8 -3.5(16) . . . . ?
S4 C3 C4 C8 178.3(8) . . . . ?
C7 C3 C4 S3 178.9(8) . . . . ?
S4 C3 C4 S3 0.7(12) . . . . ?
W1 S3 C4 C3 -7.9(9) . . . . ?
W1 S3 C4 C8 174.4(7) . . . . ?
W1 S5 C11 C16 86.7(8) . . . . ?
W1 S5 C11 C12 -97.4(8) . . . . ?
C16 C11 C12 C13 -5.0(16) . . . . ?
S5 C11 C12 C13 179.3(9) . . . . ?
C16 C11 C12 C18 171.9(10) . . . . ?
S5 C11 C12 C18 -3.8(15) . . . . ?
C11 C12 C13 C14 1.3(18) . . . . ?
C18 C12 C13 C14 -175.7(12) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C12 C13 C14 C19 -178.7(12) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
C19 C14 C15 C16 179.1(12) . . . . ?
C12 C11 C16 C15 5.3(16) . . . . ?
S5 C11 C16 C15 -179.0(8) . . . . ?
C12 C11 C16 C17 -171.6(10) . . . . ?
S5 C11 C16 C17 4.1(14) . . . . ?
C14 C15 C16 C11 -1.9(18) . . . . ?
C14 C15 C16 C17 174.9(12) . . . . ?
C11 C16 C17 C21 -154.9(11) . . . . ?
C15 C16 C17 C21 28.4(16) . . . . ?
C11 C16 C17 C20 80.3(13) . . . . ?
C15 C16 C17 C20 -96.4(13) . . . . ?
C13 C12 C18 C25 -32.0(16) . . . . ?
C11 C12 C18 C25 151.2(11) . . . . ?
C13 C12 C18 C24 94.6(14) . . . . ?
C11 C12 C18 C24 -82.3(13) . . . . ?
C15 C14 C19 C23 -121.3(18) . . . . ?
C13 C14 C19 C23 59(2) . . . . ?
C15 C14 C19 C22 3(2) . . . . ?
C13 C14 C19 C22 -176.3(15) . . . . ?
W1 S6 C31 C32 88.9(8) . . . . ?
W1 S6 C31 C36 -93.8(8) . . . . ?
C36 C31 C32 C33 0.7(15) . . . . ?
S6 C31 C32 C33 177.9(8) . . . . ?
C36 C31 C32 C39 -172.6(10) . . . . ?
S6 C31 C32 C39 4.6(13) . . . . ?
C31 C32 C33 C34 1.7(17) . . . . ?
C39 C32 C33 C34 175.3(12) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C32 C33 C34 C38' 178.4(13) . . . . ?
C33 C34 C35 C36 -1(2) . . . . ?
C38' C34 C35 C36 179.1(13) . . . . ?
C34 C35 C36 C31 3.1(18) . . . . ?
C34 C35 C36 C37 -175.0(12) . . . . ?
C32 C31 C36 C35 -3.0(16) . . . . ?
S6 C31 C36 C35 179.8(9) . . . . ?
C32 C31 C36 C37 175.0(9) . . . . ?
S6 C31 C36 C37 -2.1(13) . . . . ?
C35 C36 C37 C40 -24.1(15) . . . . ?
C31 C36 C37 C40 157.9(10) . . . . ?
C35 C36 C37 C41 99.2(13) . . . . ?
C31 C36 C37 C41 -78.8(12) . . . . ?
C31 C32 C39 C43 81.2(13) . . . . ?
C33 C32 C39 C43 -91.7(13) . . . . ?
C31 C32 C39 C42 -152.8(11) . . . . ?
C33 C32 C39 C42 34.2(15) . . . . ?
C33 C34 C38' C45' 142(2) . . . . ?
C35 C34 C38' C45' -38(3) . . . . ?
C33 C34 C38' C44' -108.1(19) . . . . ?
C35 C34 C38' C44' 72(2) . . . . ?
