#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/10/4321061.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_4321061
loop_
_publ_author_name
'Mingming Miao'
'Michael W. Willer'
'R. H. Holm'
_publ_contact_author             R.H.Holm
_publ_contact_author_address
;
    Dept. of Chemistry and Chemical Biology
    Harvard University
    Cambridge, MA 02138
    USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_section_title
;
 Oxo/Sulfidotungstate(VI) as Precursors to WVIO2, WVIOS, and WVIS2
 Complexes and WIV-Dithiolene Chelate Rings
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2843
_journal_page_last               2849
_journal_paper_doi               10.1021/ic000047l
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C68 H59 N3 O2 S2 Si2 W'
_chemical_formula_weight         1254.33
_chemical_name_systematic
;
  [W(S2C2Ph2)(OSiPh3)2(Me4phen)](MeCN)
;
_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                109.330(7)
_cell_angle_beta                 103.813(10)
_cell_angle_gamma                106.667(8)
_cell_formula_units_Z            2
_cell_length_a                   13.3052(15)
_cell_length_b                   14.9587(14)
_cell_length_c                   17.5488(12)
_cell_measurement_temperature    213(2)
_cell_volume                     2934.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19633
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  0.7408
_exptl_absorpt_correction_T_min  0.7408
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0291
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0244P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                11664
_reflns_number_total             13607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000047l_4.cif
_cod_data_source_block           compound_5
_cod_original_cell_volume        2934.4(5)
_cod_database_code               4321061
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 0.934203(9) 0.974293(8) 0.736124(7) 0.02053(4) Uani 1 1 d . . .
S1 S 0.78649(6) 0.92381(5) 0.60960(4) 0.02497(14) Uani 1 1 d . . .
S2 S 0.80641(6) 0.85030(5) 0.75535(4) 0.02525(15) Uani 1 1 d . . .
Si1 Si 0.90899(7) 1.20218(6) 0.85075(5) 0.02442(16) Uani 1 1 d . . .
Si2 Si 1.06890(6) 0.81191(6) 0.66955(5) 0.02361(16) Uani 1 1 d . . .
O1 O 0.92007(15) 1.09219(13) 0.81032(12) 0.0251(4) Uani 1 1 d . . .
O2 O 1.00776(16) 0.89277(14) 0.68688(12) 0.0260(4) Uani 1 1 d . . .
N1 N 1.06778(19) 1.09864(16) 0.72707(15) 0.0243(5) Uani 1 1 d . . .
N2 N 1.09140(19) 1.03221(17) 0.85358(15) 0.0248(5) Uani 1 1 d . . .
C1 C 0.6643(2) 0.8235(2) 0.60154(18) 0.0243(6) Uani 1 1 d . . .
C2 C 0.6725(2) 0.7949(2) 0.66680(18) 0.0253(6) Uani 1 1 d . . .
C3 C 0.5801(2) 0.7253(2) 0.67980(18) 0.0260(6) Uani 1 1 d . . .
C4 C 0.4882(3) 0.7478(2) 0.68835(19) 0.0323(7) Uani 1 1 d . . .
H4A H 0.4812 0.8055 0.6811 0.039 Uiso 1 1 calc R . .
C5 C 0.4066(3) 0.6875(3) 0.7072(2) 0.0402(8) Uani 1 1 d . . .
H5A H 0.3456 0.7049 0.7134 0.048 Uiso 1 1 calc R . .
C6 C 0.4146(3) 0.6018(3) 0.7170(2) 0.0458(9) Uani 1 1 d . . .
H6A H 0.3590 0.5605 0.7296 0.055 Uiso 1 1 calc R . .
C7 C 0.5048(3) 0.5770(3) 0.7082(3) 0.0480(9) Uani 1 1 d . . .
H7A H 0.5098 0.5181 0.7141 0.058 Uiso 1 1 calc R . .
C8 C 0.5881(3) 0.6381(2) 0.6907(2) 0.0395(8) Uani 1 1 d . . .
H8A H 0.6499 0.6212 0.6861 0.047 Uiso 1 1 calc R . .
C9 C 0.5660(2) 0.7782(2) 0.51935(18) 0.0263(6) Uani 1 1 d . . .
C10 C 0.4975(2) 0.6720(2) 0.4775(2) 0.0330(7) Uani 1 1 d . . .
H10A H 0.5113 0.6287 0.5035 0.040 Uiso 1 1 calc R . .
C11 C 0.4096(3) 0.6306(3) 0.3981(2) 0.0428(8) Uani 1 1 d . . .
H11A H 0.3632 0.5596 0.3715 0.051 Uiso 1 1 calc R . .
C12 C 0.3894(3) 0.6921(3) 0.3577(2) 0.0461(9) Uani 1 1 d . . .
H12A H 0.3306 0.6631 0.3034 0.055 Uiso 1 1 calc R . .
C13 C 0.4560(3) 0.7964(3) 0.3977(2) 0.0432(8) Uani 1 1 d . . .
H13A H 0.4425 0.8388 0.3707 0.052 Uiso 1 1 calc R . .
C14 C 0.5426(3) 0.8389(2) 0.4774(2) 0.0324(7) Uani 1 1 d . . .
H14A H 0.5869 0.9103 0.5040 0.039 Uiso 1 1 calc R . .
C15 C 1.0574(3) 1.1284(2) 0.66301(19) 0.0287(6) Uani 1 1 d . . .
H15A H 0.9866 1.0972 0.6176 0.034 Uiso 1 1 calc R . .
C16 C 1.1447(3) 1.2029(2) 0.6589(2) 0.0345(7) Uani 1 1 d . . .
C17 C 1.2484(3) 1.2522(2) 0.7262(2) 0.0352(7) Uani 1 1 d . . .
C18 C 1.2610(2) 1.2257(2) 0.7977(2) 0.0293(6) Uani 1 1 d . . .
C19 C 1.1696(2) 1.1468(2) 0.79436(18) 0.0244(6) Uani 1 1 d . . .
C20 C 1.1811(2) 1.1124(2) 0.86277(18) 0.0246(6) Uani 1 1 d . . .
C21 C 1.2827(2) 1.1604(2) 0.93500(19) 0.0288(6) Uani 1 1 d . . .
C22 C 1.2917(3) 1.1224(2) 0.99979(19) 0.0324(7) Uani 1 1 d . . .
C23 C 1.2023(3) 1.0367(2) 0.98630(18) 0.0309(6) Uani 1 1 d . . .
C24 C 1.1036(2) 0.9953(2) 0.91267(18) 0.0280(6) Uani 1 1 d . . .
H24A H 1.0425 0.9379 0.9048 0.034 Uiso 1 1 calc R . .
C25 C 1.3721(3) 1.2441(2) 0.9384(2) 0.0377(7) Uani 1 1 d . . .
H25A H 1.4397 1.2792 0.9874 0.045 Uiso 1 1 calc R . .
C26 C 1.3623(3) 1.2742(2) 0.8734(2) 0.0393(8) Uani 1 1 d . . .
H26A H 1.4238 1.3288 0.8780 0.047 Uiso 1 1 calc R . .
C27 C 1.1213(3) 1.2248(3) 0.5797(2) 0.0529(10) Uani 1 1 d . . .
H27A H 1.1887 1.2777 0.5853 0.079 Uiso 1 1 calc R . .
H27B H 1.0604 1.2485 0.5749 0.079 Uiso 1 1 calc R . .
H27C H 1.0997 1.1621 0.5281 0.079 Uiso 1 1 calc R . .
C28 C 1.3469(3) 1.3317(3) 0.7250(3) 0.0574(11) Uani 1 1 d . . .
H28A H 1.3240 1.3405 0.6720 0.086 Uiso 1 1 calc R . .
H28B H 1.4084 1.3089 0.7273 0.086 Uiso 1 1 calc R . .
H28C H 1.3717 1.3971 0.7749 0.086 Uiso 1 1 calc R . .
C29 C 1.3963(3) 1.1738(3) 1.0805(2) 0.0510(9) Uani 1 1 d . . .
H29A H 1.3874 1.1378 1.1169 0.077 Uiso 1 1 calc R . .
H29B H 1.4081 1.2451 1.1121 0.077 Uiso 1 1 calc R . .
H29C H 1.4608 1.1717 1.0645 0.077 Uiso 1 1 calc R . .
C30 C 1.2051(3) 0.9846(3) 1.0467(2) 0.0432(8) Uani 1 1 d . . .
H30A H 1.2777 1.0208 1.0945 0.065 Uiso 1 1 calc R . .
H30B H 1.1940 0.9135 1.0152 0.065 Uiso 1 1 calc R . .
H30C H 1.1455 0.9860 1.0693 0.065 Uiso 1 1 calc R . .
C31 C 1.1605(2) 0.8469(2) 0.60951(17) 0.0252(6) Uani 1 1 d . . .
C32 C 1.2247(2) 0.7917(2) 0.58397(19) 0.0300(6) Uani 1 1 d . . .
H32A H 1.2189 0.7336 0.5952 0.036 Uiso 1 1 calc R . .
C33 C 1.2962(3) 0.8198(2) 0.5429(2) 0.0359(7) Uani 1 1 d . . .
H33A H 1.3379 0.7809 0.5262 0.043 Uiso 1 1 calc R . .
C34 C 1.3063(3) 0.9056(3) 0.5261(2) 0.0436(8) Uani 1 1 d . . .
H34A H 1.3546 0.9249 0.4978 0.052 Uiso 1 1 calc R . .
C35 C 1.2448(3) 0.9627(3) 0.5513(2) 0.0481(9) Uani 1 1 d . . .
H35A H 1.2519 1.0213 0.5407 0.058 Uiso 1 1 calc R . .
C36 C 1.1728(3) 0.9331(2) 0.5922(2) 0.0388(8) Uani 1 1 d . . .
H36A H 1.1312 0.9723 0.6087 0.047 Uiso 1 1 calc R . .
C37 C 1.1655(3) 0.8214(2) 0.77200(18) 0.0295(6) Uani 1 1 d . . .
C38 C 1.1317(3) 0.7558(3) 0.8108(2) 0.0435(8) Uani 1 1 d . . .
H38A H 1.0572 0.7059 0.7863 0.052 Uiso 1 1 calc R . .
C39 C 1.2076(4) 0.7638(3) 0.8853(2) 0.0589(11) Uani 1 1 d . . .
H39A H 1.1838 0.7193 0.9106 0.071 Uiso 1 1 calc R . .
C40 C 1.3166(4) 0.8360(3) 0.9220(2) 0.0587(11) Uani 1 1 d . . .
H40A H 1.3673 0.8407 0.9722 0.070 Uiso 1 1 calc R . .
C41 C 1.3516(3) 0.9013(3) 0.8856(2) 0.0515(9) Uani 1 1 d . . .
H41A H 1.4262 0.9511 0.9110 0.062 Uiso 1 1 calc R . .
C42 C 1.2774(3) 0.8941(2) 0.8114(2) 0.0370(7) Uani 1 1 d . . .
H42A H 1.3028 0.9390 0.7868 0.044 Uiso 1 1 calc R . .
C43 C 0.9544(2) 0.6787(2) 0.60747(18) 0.0265(6) Uani 1 1 d . . .
C44 C 0.9766(3) 0.5907(2) 0.5960(2) 0.0368(7) Uani 1 1 d . . .
H44A H 1.0512 0.5980 0.6204 0.044 Uiso 1 1 calc R . .
C45 C 0.8912(3) 0.4923(2) 0.5495(2) 0.0433(8) Uani 1 1 d . . .
H45A H 0.9079 0.4338 0.5423 0.052 Uiso 1 1 calc R . .
C46 C 0.7814(3) 0.4810(3) 0.5138(2) 0.0473(9) Uani 1 1 d . . .
H46A H 0.7231 0.4146 0.4825 0.057 Uiso 1 1 calc R . .
C47 C 0.7569(3) 0.5670(3) 0.5237(2) 0.0468(9) Uani 1 1 d . . .
H47A H 0.6822 0.5591 0.4987 0.056 Uiso 1 1 calc R . .
C48 C 0.8430(3) 0.6651(2) 0.5708(2) 0.0352(7) Uani 1 1 d . . .
H48A H 0.8257 0.7233 0.5780 0.042 Uiso 1 1 calc R . .
C49 C 0.9981(2) 1.2762(2) 0.97006(19) 0.0281(6) Uani 1 1 d . . .
C50 C 1.0588(3) 1.2356(2) 1.0155(2) 0.0337(7) Uani 1 1 d . . .
H50A H 1.0573 1.1699 0.9853 0.040 Uiso 1 1 calc R . .
C51 C 1.1216(3) 1.2898(3) 1.1045(2) 0.0454(9) Uani 1 1 d . . .
H51A H 1.1619 1.2610 1.1337 0.054 Uiso 1 1 calc R . .
C52 C 1.1241(3) 1.3857(3) 1.1493(2) 0.0515(10) Uani 1 1 d . . .
H52A H 1.1651 1.4219 1.2095 0.062 Uiso 1 1 calc R . .
C53 C 1.0670(3) 1.4292(3) 1.1067(2) 0.0475(9) Uani 1 1 d . . .
H53A H 1.0695 1.4951 1.1373 0.057 Uiso 1 1 calc R . .
C54 C 1.0054(3) 1.3745(2) 1.0174(2) 0.0385(8) Uani 1 1 d . . .
H54A H 0.9676 1.4050 0.9884 0.046 Uiso 1 1 calc R . .
C55 C 0.9581(2) 1.2861(2) 0.79663(19) 0.0280(6) Uani 1 1 d . . .
C56 C 0.8871(3) 1.2749(3) 0.7190(2) 0.0485(9) Uani 1 1 d . . .
H56A H 0.8130 1.2241 0.6930 0.058 Uiso 1 1 calc R . .
C57 C 0.9226(4) 1.3367(3) 0.6788(3) 0.0667(13) Uani 1 1 d . . .
H57A H 0.8727 1.3272 0.6261 0.080 Uiso 1 1 calc R . .
C58 C 1.0308(3) 1.4120(3) 0.7156(3) 0.0551(10) Uani 1 1 d . . .
H58A H 1.0545 1.4543 0.6884 0.066 Uiso 1 1 calc R . .
C59 C 1.1038(3) 1.4248(3) 0.7922(2) 0.0454(8) Uani 1 1 d . . .
H59A H 1.1778 1.4757 0.8177 0.054 Uiso 1 1 calc R . .
C60 C 1.0674(3) 1.3622(2) 0.8317(2) 0.0371(7) Uani 1 1 d . . .
H60A H 1.1181 1.3713 0.8839 0.044 Uiso 1 1 calc R . .
C61 C 0.7557(3) 1.1721(2) 0.8316(2) 0.0303(6) Uani 1 1 d . . .
C62 C 0.7186(3) 1.2425(3) 0.8763(3) 0.0659(13) Uani 1 1 d . . .
H62A H 0.7721 1.3079 0.9187 0.079 Uiso 1 1 calc R . .
C63 C 0.6055(4) 1.2198(3) 0.8609(3) 0.0791(16) Uani 1 1 d . . .
H63A H 0.5833 1.2694 0.8930 0.095 Uiso 1 1 calc R . .
C64 C 0.5257(3) 1.1256(3) 0.7991(3) 0.0542(10) Uani 1 1 d . . .
H64A H 0.4486 1.1103 0.7879 0.065 Uiso 1 1 calc R . .
C65 C 0.5595(3) 1.0546(3) 0.7544(3) 0.0545(10) Uani 1 1 d . . .
H65A H 0.5053 0.9898 0.7115 0.065 Uiso 1 1 calc R . .
C66 C 0.6734(3) 1.0767(3) 0.7714(2) 0.0463(9) Uani 1 1 d . . .
H66A H 0.6950 1.0254 0.7411 0.056 Uiso 1 1 calc R . .
N1S N 1.6180(4) 1.4653(3) 1.0495(3) 0.0872(14) Uani 1 1 d . . .
C1S C 1.6389(4) 1.4929(3) 1.0009(4) 0.0673(13) Uani 1 1 d . . .
C2S C 1.6622(5) 1.5284(4) 0.9373(4) 0.0943(18) Uani 1 1 d . . .
H2SA H 1.7326 1.5873 0.9618 0.113 Uiso 1 1 d R . .
H2SB H 1.5994 1.5426 0.9125 0.113 Uiso 1 1 d R . .
H2SC H 1.6611 1.4703 0.8917 0.113 Uiso 1 1 d 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'
Si Si 0.0817 0.0704 '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
O2 W1 O1 157.63(8) . . ?
O2 W1 N1 82.19(8) . . ?
O1 W1 N1 80.99(8) . . ?
O2 W1 N2 80.20(8) . . ?
O1 W1 N2 80.99(8) . . ?
N1 W1 N2 73.73(8) . . ?
O2 W1 S1 97.35(6) . . ?
O1 W1 S1 100.05(6) . . ?
N1 W1 S1 100.16(6) . . ?
N2 W1 S1 173.62(6) . . ?
O2 W1 S2 97.79(6) . . ?
O1 W1 S2 97.92(6) . . ?
N1 W1 S2 175.83(6) . . ?
N2 W1 S2 102.14(6) . . ?
S1 W1 S2 83.99(3) . . ?
C1 S1 W1 109.30(9) . . ?
C2 S2 W1 108.80(9) . . ?
O1 Si1 C55 111.48(12) . . ?
O1 Si1 C61 106.90(12) . . ?
C55 Si1 C61 109.42(13) . . ?
O1 Si1 C49 110.89(12) . . ?
C55 Si1 C49 107.11(13) . . ?
C61 Si1 C49 111.07(14) . . ?
O2 Si2 C31 107.29(12) . . ?
O2 Si2 C43 107.19(12) . . ?
C31 Si2 C43 113.60(13) . . ?
O2 Si2 C37 113.44(12) . . ?
C31 Si2 C37 105.87(13) . . ?
C43 Si2 C37 109.56(13) . . ?
Si1 O1 W1 163.42(12) . . ?
Si2 O2 W1 161.67(12) . . ?
C15 N1 C19 117.6(2) . . ?
C15 N1 W1 126.76(19) . . ?
C19 N1 W1 115.63(17) . . ?
C24 N2 C20 118.2(2) . . ?
C24 N2 W1 126.29(19) . . ?
C20 N2 W1 115.47(17) . . ?
C2 C1 C9 127.0(2) . . ?
C2 C1 S1 118.3(2) . . ?
C9 C1 S1 114.64(19) . . ?
C1 C2 C3 127.5(3) . . ?
C1 C2 S2 119.5(2) . . ?
C3 C2 S2 112.9(2) . . ?
C4 C3 C8 117.8(3) . . ?
C4 C3 C2 121.6(3) . . ?
C8 C3 C2 120.3(3) . . ?
C5 C4 C3 121.7(3) . . ?
C6 C5 C4 120.1(3) . . ?
C5 C6 C7 119.6(3) . . ?
C6 C7 C8 120.8(3) . . ?
C7 C8 C3 120.1(3) . . ?
C14 C9 C10 117.4(3) . . ?
C14 C9 C1 120.9(2) . . ?
C10 C9 C1 121.5(3) . . ?
C11 C10 C9 120.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C13 C12 C11 119.4(3) . . ?
C12 C13 C14 120.3(3) . . ?
C13 C14 C9 121.6(3) . . ?
N1 C15 C16 124.3(3) . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 C27 123.0(3) . . ?
C15 C16 C27 118.1(3) . . ?
C16 C17 C18 118.3(3) . . ?
C16 C17 C28 121.6(3) . . ?
C18 C17 C28 120.1(3) . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 C26 117.4(3) . . ?
C17 C18 C26 124.0(3) . . ?
N1 C19 C18 122.2(3) . . ?
N1 C19 C20 117.3(2) . . ?
C18 C19 C20 120.5(3) . . ?
N2 C20 C21 122.1(3) . . ?
N2 C20 C19 117.7(2) . . ?
C21 C20 C19 120.2(3) . . ?
C20 C21 C22 118.5(3) . . ?
C20 C21 C25 117.7(3) . . ?
C22 C21 C25 123.8(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 C29 120.8(3) . . ?
C21 C22 C29 120.9(3) . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 C30 123.3(3) . . ?
C24 C23 C30 118.0(3) . . ?
N2 C24 C23 123.9(3) . . ?
C26 C25 C21 121.9(3) . . ?
C25 C26 C18 122.1(3) . . ?
C36 C31 C32 116.8(3) . . ?
C36 C31 Si2 121.3(2) . . ?
C32 C31 Si2 121.8(2) . . ?
C33 C32 C31 122.1(3) . . ?
C32 C33 C34 119.8(3) . . ?
C35 C34 C33 119.6(3) . . ?
C34 C35 C36 119.9(3) . . ?
C35 C36 C31 121.7(3) . . ?
C42 C37 C38 117.2(3) . . ?
C42 C37 Si2 120.1(2) . . ?
C38 C37 Si2 122.7(2) . . ?
C39 C38 C37 120.6(3) . . ?
C40 C39 C38 120.6(4) . . ?
C41 C40 C39 120.0(3) . . ?
C40 C41 C42 120.1(4) . . ?
C41 C42 C37 121.6(3) . . ?
C48 C43 C44 117.8(3) . . ?
C48 C43 Si2 120.2(2) . . ?
C44 C43 Si2 122.0(2) . . ?
C45 C44 C43 121.5(3) . . ?
C46 C45 C44 119.5(3) . . ?
C45 C46 C47 120.3(3) . . ?
C46 C47 C48 119.8(3) . . ?
C47 C48 C43 121.2(3) . . ?
C54 C49 C50 116.8(3) . . ?
C54 C49 Si1 120.9(2) . . ?
C50 C49 Si1 122.3(2) . . ?
C51 C50 C49 121.7(3) . . ?
C52 C51 C50 119.6(3) . . ?
C51 C52 C53 120.5(3) . . ?
C52 C53 C54 119.4(3) . . ?
C49 C54 C53 122.0(3) . . ?
C56 C55 C60 116.6(3) . . ?
C56 C55 Si1 121.3(2) . . ?
C60 C55 Si1 122.2(2) . . ?
C57 C56 C55 121.6(3) . . ?
C58 C57 C56 120.4(3) . . ?
C59 C58 C57 119.5(3) . . ?
C58 C59 C60 119.5(3) . . ?
C59 C60 C55 122.3(3) . . ?
C62 C61 C66 116.3(3) . . ?
C62 C61 Si1 122.6(2) . . ?
C66 C61 Si1 121.0(2) . . ?
C61 C62 C63 122.1(4) . . ?
C64 C63 C62 120.3(4) . . ?
C65 C64 C63 119.0(4) . . ?
C64 C65 C66 120.6(3) . . ?
C61 C66 C65 121.7(3) . . ?
N1S C1S C2S 178.1(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
W1 O2 1.8927(19) . ?
W1 O1 1.9047(18) . ?
W1 N1 2.253(2) . ?
W1 N2 2.257(2) . ?
W1 S1 2.3061(8) . ?
W1 S2 2.3075(7) . ?
S1 C1 1.807(3) . ?
S2 C2 1.804(3) . ?
Si1 O1 1.6274(19) . ?
Si1 C55 1.877(3) . ?
Si1 C61 1.877(3) . ?
Si1 C49 1.882(3) . ?
Si2 O2 1.630(2) . ?
Si2 C31 1.866(3) . ?
Si2 C43 1.872(3) . ?
Si2 C37 1.878(3) . ?
N1 C15 1.332(3) . ?
N1 C19 1.364(3) . ?
N2 C24 1.326(3) . ?
N2 C20 1.359(3) . ?
C1 C2 1.341(4) . ?
C1 C9 1.481(4) . ?
C2 C3 1.485(4) . ?
C3 C4 1.385(4) . ?
C3 C8 1.410(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.378(5) . ?
C6 C7 1.382(5) . ?
C7 C8 1.386(4) . ?
C9 C14 1.400(4) . ?
C9 C10 1.403(4) . ?
C10 C11 1.389(4) . ?
C11 C12 1.381(5) . ?
C12 C13 1.377(5) . ?
C13 C14 1.381(4) . ?
C15 C16 1.395(4) . ?
C16 C17 1.380(4) . ?
C16 C27 1.512(4) . ?
C17 C18 1.424(4) . ?
C17 C28 1.506(4) . ?
C18 C19 1.405(4) . ?
C18 C26 1.432(4) . ?
C19 C20 1.448(4) . ?
C20 C21 1.405(4) . ?
C21 C22 1.425(4) . ?
C21 C25 1.431(4) . ?
C22 C23 1.380(4) . ?
C22 C29 1.502(4) . ?
C23 C24 1.404(4) . ?
C23 C30 1.510(4) . ?
C25 C26 1.351(5) . ?
C31 C36 1.395(4) . ?
C31 C32 1.398(4) . ?
C32 C33 1.379(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.384(5) . ?
C35 C36 1.388(5) . ?
C37 C42 1.400(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.393(5) . ?
C39 C40 1.372(6) . ?
C40 C41 1.369(6) . ?
C41 C42 1.384(5) . ?
C43 C48 1.392(4) . ?
C43 C44 1.393(4) . ?
C44 C45 1.388(4) . ?
C45 C46 1.381(5) . ?
C46 C47 1.382(5) . ?
C47 C48 1.389(4) . ?
C49 C54 1.390(4) . ?
C49 C50 1.398(4) . ?
C50 C51 1.394(4) . ?
C51 C52 1.375(5) . ?
C52 C53 1.376(5) . ?
C53 C54 1.396(5) . ?
C55 C56 1.386(4) . ?
C55 C60 1.396(4) . ?
C56 C57 1.383(5) . ?
C57 C58 1.380(5) . ?
C58 C59 1.374(5) . ?
C59 C60 1.386(4) . ?
C61 C62 1.380(5) . ?
C61 C66 1.380(4) . ?
C62 C63 1.380(5) . ?
C63 C64 1.368(5) . ?
C64 C65 1.355(5) . ?
C65 C66 1.388(5) . ?
N1S C1S 1.121(6) . ?
C1S C2S 1.444(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30661109
