#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:20:12 +0300 (Tue, 05 May 2020) $
#$Revision: 251625 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/38/7703862.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_7703862
loop_
_publ_author_name
'Muraoka, Takako'
'Tsuchimoto, Masato'
'Ueno, Keiji'
_publ_section_title
;
 Synthesis, structure, and reactivity of a pyridine-stabilized
 silanonetungsten complex.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5100
_journal_page_last               5107
_journal_paper_doi               10.1039/d0dt00497a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C38 H51 N O3 Si2 W, C H2 Cl2'
_chemical_formula_sum            'C39 H53 Cl2 N O3 Si2 W'
_chemical_formula_weight         894.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-08-06 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.880(5)
_cell_angle_beta                 109.446(6)
_cell_angle_gamma                110.618(5)
_cell_formula_units_Z            4
_cell_length_a                   14.969(5)
_cell_length_b                   16.001(5)
_cell_length_c                   19.069(6)
_cell_measurement_reflns_used    13390
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.8
_cell_volume                     3972(2)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SIR-2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Rigaku Pilatus 200K
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66119
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.752
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    3.139
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.580
_refine_diff_density_min         -1.272
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         18079
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0493P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15221
_reflns_number_total             18079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00497a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703862--7703864.cif.
;
_cod_database_code               7703862
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.69223(2) 0.30525(2) 0.03246(2) 0.01675(4) Uani 1 1 d . . . . .
W2 W 0.80679(2) 0.18268(2) 0.51124(2) 0.01813(4) Uani 1 1 d . . . . .
Si1 Si 0.49604(7) 0.22928(7) 0.01138(6) 0.0249(2) Uani 1 1 d . . . . .
Si2 Si 0.84571(7) 0.19807(6) -0.01618(5) 0.01708(18) Uani 1 1 d . . . . .
Si3 Si 0.75641(9) 0.02080(7) 0.54927(7) 0.0317(2) Uani 1 1 d . . . . .
Si4 Si 0.67772(7) 0.33896(6) 0.50119(5) 0.01903(19) Uani 1 1 d . . . . .
O1 O 0.6470(2) 0.14278(19) 0.11951(17) 0.0379(7) Uani 1 1 d . . . . .
O2 O 0.5613(2) 0.2508(2) -0.14001(15) 0.0352(6) Uani 1 1 d . . . . .
O3 O 0.80566(18) 0.26584(15) 0.01123(13) 0.0204(5) Uani 1 1 d . . . . .
O4 O 0.8127(2) 0.1920(2) 0.67650(16) 0.0457(8) Uani 1 1 d . . . . .
O5 O 0.5944(2) 0.04949(18) 0.39651(15) 0.0352(6) Uani 1 1 d . . . . .
O6 O 0.75004(18) 0.28937(16) 0.49908(14) 0.0231(5) Uani 1 1 d . . . . .
N1 N 0.7295(2) 0.11701(18) -0.09974(16) 0.0192(6) Uani 1 1 d . . . . .
N2 N 0.6318(2) 0.29699(19) 0.58027(16) 0.0202(6) Uani 1 1 d . . . . .
C1 C 0.6623(3) 0.2001(2) 0.0830(2) 0.0237(7) Uani 1 1 d . . . . .
C2 C 0.6087(3) 0.2642(2) -0.0751(2) 0.0225(7) Uani 1 1 d . . . . .
C3 C 0.4592(3) 0.2147(3) 0.0978(2) 0.0368(9) Uani 1 1 d . . . . .
H3A H 0.388491 0.174445 0.082686 0.055 Uiso 1 1 calc R U . . .
H3B H 0.468613 0.272501 0.121694 0.055 Uiso 1 1 calc R U . . .
H3C H 0.501729 0.189670 0.132556 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4336(3) 0.1095(3) -0.0422(2) 0.0307(8) Uani 1 1 d . . . . .
H4A H 0.469738 0.073905 -0.015943 0.046 Uiso 1 1 calc R U . . .
H4B H 0.435905 0.109933 -0.091877 0.046 Uiso 1 1 calc R U . . .
H4C H 0.363433 0.083624 -0.045922 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4098(3) 0.2861(3) -0.0458(2) 0.0384(10) Uani 1 1 d . . . . .
H5A H 0.427281 0.302543 -0.088902 0.058 Uiso 1 1 calc R U . . .
H5B H 0.419329 0.339430 -0.014954 0.058 Uiso 1 1 calc R U . . .
H5C H 0.339371 0.244778 -0.062417 0.058 Uiso 1 1 calc R U . . .
C6 C 0.8694(3) 0.1130(2) 0.04664(19) 0.0200(7) Uani 1 1 d . . . . .
C7 C 0.8919(3) 0.1316(2) 0.12498(19) 0.0216(7) Uani 1 1 d . . . . .
C8 C 0.9018(3) 0.0657(3) 0.1699(2) 0.0295(8) Uani 1 1 d . . . . .
H8 H 0.915157 0.078827 0.221161 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8923(3) -0.0183(3) 0.1404(2) 0.0303(8) Uani 1 1 d . . . . .
C10 C 0.8762(3) -0.0342(2) 0.0643(2) 0.0293(8) Uani 1 1 d . . . . .
H10 H 0.871665 -0.089774 0.043807 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8666(3) 0.0291(2) 0.0178(2) 0.0237(7) Uani 1 1 d . . . . .
C12 C 0.9130(3) 0.2234(2) 0.1653(2) 0.0271(8) Uani 1 1 d . . . . .
H12A H 0.979795 0.265037 0.169751 0.041 Uiso 1 1 calc R U . . .
H12B H 0.910480 0.218114 0.214634 0.041 Uiso 1 1 calc R U . . .
H12C H 0.862069 0.245297 0.136963 0.041 Uiso 1 1 calc R U . . .
C13 C 0.9021(4) -0.0895(3) 0.1885(3) 0.0487(12) Uani 1 1 d . . . . .
H13A H 0.952631 -0.109989 0.182540 0.073 Uiso 1 1 calc R U . . .
H13B H 0.837168 -0.139674 0.173305 0.073 Uiso 1 1 calc R U . . .
H13C H 0.922916 -0.064270 0.240491 0.073 Uiso 1 1 calc R U . . .
C14 C 0.8567(3) 0.0045(3) -0.0631(2) 0.0321(9) Uani 1 1 d . . . . .
H14A H 0.889198 -0.037251 -0.064846 0.048 Uiso 1 1 calc R U . . .
H14B H 0.889315 0.058328 -0.080586 0.048 Uiso 1 1 calc R U . . .
H14C H 0.785401 -0.023089 -0.094940 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9473(2) 0.2514(2) -0.05715(18) 0.0173(6) Uani 1 1 d . . . . .
C16 C 1.0485(3) 0.2521(2) -0.02539(19) 0.0207(7) Uani 1 1 d . . . . .
C17 C 1.1157(3) 0.2832(2) -0.06317(19) 0.0216(7) Uani 1 1 d . . . . .
H17 H 1.181177 0.282734 -0.042392 0.026 Uiso 1 1 calc R U . . .
C18 C 1.0884(3) 0.3150(2) -0.1311(2) 0.0223(7) Uani 1 1 d . . . . .
C19 C 0.9931(3) 0.3203(2) -0.1586(2) 0.0224(7) Uani 1 1 d . . . . .
H19 H 0.975091 0.344275 -0.202592 0.027 Uiso 1 1 calc R U . . .
C20 C 0.9225(3) 0.2908(2) -0.12250(19) 0.0188(6) Uani 1 1 d . . . . .
C21 C 1.0892(3) 0.2246(3) 0.0500(2) 0.0279(8) Uani 1 1 d . . . . .
H21A H 1.161139 0.237649 0.063559 0.042 Uiso 1 1 calc R U . . .
H21B H 1.053097 0.160854 0.046744 0.042 Uiso 1 1 calc R U . . .
H21C H 1.079390 0.257793 0.087737 0.042 Uiso 1 1 calc R U . . .
C22 C 1.1605(3) 0.3425(2) -0.1730(2) 0.0284(8) Uani 1 1 d . . . . .
H22A H 1.137955 0.296090 -0.215359 0.043 Uiso 1 1 calc R U . . .
H22B H 1.228443 0.350824 -0.139866 0.043 Uiso 1 1 calc R U . . .
H22C H 1.161297 0.398282 -0.190457 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8234(3) 0.3055(2) -0.1566(2) 0.0231(7) Uani 1 1 d . . . . .
H23A H 0.838716 0.367235 -0.164211 0.035 Uiso 1 1 calc R U . . .
H23B H 0.786426 0.292814 -0.123125 0.035 Uiso 1 1 calc R U . . .
H23C H 0.782358 0.265711 -0.204216 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7263(3) 0.0981(2) -0.17060(19) 0.0241(7) Uani 1 1 d . . . . .
H24 H 0.785210 0.125501 -0.181360 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6377(3) 0.0391(3) -0.2273(2) 0.0327(9) Uani 1 1 d . . . . .
H25 H 0.637564 0.026867 -0.275353 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5500(3) -0.0015(3) -0.2123(2) 0.0338(9) Uani 1 1 d . . . . .
H26 H 0.489532 -0.040505 -0.250001 0.041 Uiso 1 1 calc R U . . .
C27 C 0.5537(3) 0.0171(2) -0.1393(2) 0.0306(8) Uani 1 1 d . . . . .
H27 H 0.495763 -0.010009 -0.127405 0.037 Uiso 1 1 calc R U . . .
C28 C 0.6441(3) 0.0761(2) -0.0848(2) 0.0238(7) Uani 1 1 d . . . . .
H28 H 0.646092 0.087981 -0.036100 0.029 Uiso 1 1 calc R U . . .
C29 C 0.6968(3) 0.4520(2) 0.0321(2) 0.0241(7) Uani 1 1 d . . . . .
C30 C 0.6923(3) 0.4275(2) 0.1029(2) 0.0243(7) Uani 1 1 d . . . . .
C31 C 0.7863(3) 0.4186(2) 0.1445(2) 0.0226(7) Uani 1 1 d . . . . .
C32 C 0.8477(3) 0.4363(2) 0.1000(2) 0.0225(7) Uani 1 1 d . . . . .
C33 C 0.7916(3) 0.4549(2) 0.0294(2) 0.0241(7) Uani 1 1 d . . . . .
C34 C 0.6231(3) 0.4827(3) -0.0247(2) 0.0357(9) Uani 1 1 d . . . . .
H34A H 0.652284 0.547504 -0.019772 0.054 Uiso 1 1 calc R U . . .
H34B H 0.559857 0.464665 -0.015985 0.054 Uiso 1 1 calc R U . . .
H34C H 0.609928 0.455668 -0.074649 0.054 Uiso 1 1 calc R U . . .
C35 C 0.6183(3) 0.4365(3) 0.1377(2) 0.0350(9) Uani 1 1 d . . . . .
H35A H 0.642168 0.498047 0.161775 0.052 Uiso 1 1 calc R U . . .
H35B H 0.614168 0.397154 0.174496 0.052 Uiso 1 1 calc R U . . .
H35C H 0.551610 0.419988 0.099074 0.052 Uiso 1 1 calc R U . . .
C36 C 0.8170(3) 0.4009(3) 0.2249(2) 0.0318(8) Uani 1 1 d . . . . .
H36A H 0.867419 0.374420 0.233929 0.048 Uiso 1 1 calc R U . . .
H36B H 0.757722 0.360085 0.232668 0.048 Uiso 1 1 calc R U . . .
H36C H 0.845438 0.457018 0.259216 0.048 Uiso 1 1 calc R U . . .
C37 C 0.9554(3) 0.4401(2) 0.1220(2) 0.0308(8) Uani 1 1 d . . . . .
H37A H 0.976458 0.423655 0.171020 0.046 Uiso 1 1 calc R U . . .
H37B H 1.000815 0.500495 0.123146 0.046 Uiso 1 1 calc R U . . .
H37C H 0.957867 0.398653 0.085775 0.046 Uiso 1 1 calc R U . . .
C38 C 0.8342(3) 0.4855(2) -0.0300(2) 0.0348(9) Uani 1 1 d . . . . .
H38A H 0.778868 0.476192 -0.077040 0.052 Uiso 1 1 calc R U . . .
H38B H 0.873389 0.451241 -0.035774 0.052 Uiso 1 1 calc R U . . .
H38C H 0.877739 0.548708 -0.015543 0.052 Uiso 1 1 calc R U . . .
C39 C 0.8058(3) 0.1877(2) 0.6133(2) 0.0269(8) Uani 1 1 d . . . . .
C40 C 0.6708(3) 0.1002(2) 0.44331(19) 0.0219(7) Uani 1 1 d . . . . .
C41 C 0.8531(4) 0.0032(4) 0.6358(3) 0.0674(17) Uani 1 1 d . . . . .
H41A H 0.871204 0.048320 0.678047 0.101 Uiso 1 1 calc R U . . .
H41B H 0.913484 0.008414 0.625933 0.101 Uiso 1 1 calc R U . . .
H41C H 0.823279 -0.055960 0.647094 0.101 Uiso 1 1 calc R U . . .
C42 C 0.7225(4) -0.0816(3) 0.4774(3) 0.0556(14) Uani 1 1 d . . . . .
H42A H 0.681369 -0.135304 0.490321 0.083 Uiso 1 1 calc R U . . .
H42B H 0.784345 -0.087081 0.477475 0.083 Uiso 1 1 calc R U . . .
H42C H 0.684637 -0.073927 0.428064 0.083 Uiso 1 1 calc R U . . .
C43 C 0.6355(3) -0.0110(3) 0.5710(2) 0.0305(8) Uani 1 1 d . . . . .
H43A H 0.622803 -0.067136 0.589983 0.046 Uiso 1 1 calc R U . . .
H43B H 0.578504 -0.017615 0.525831 0.046 Uiso 1 1 calc R U . . .
H43C H 0.643635 0.035748 0.608303 0.046 Uiso 1 1 calc R U . . .
C44 C 0.7480(3) 0.4653(2) 0.5329(2) 0.0218(7) Uani 1 1 d . . . . .
C45 C 0.7239(3) 0.5281(2) 0.4870(2) 0.0268(8) Uani 1 1 d . . . . .
C46 C 0.7745(3) 0.6208(2) 0.5153(2) 0.0277(8) Uani 1 1 d . . . . .
H46 H 0.758797 0.661281 0.484328 0.033 Uiso 1 1 calc R U . . .
C47 C 0.8472(3) 0.6548(2) 0.5875(2) 0.0290(8) Uani 1 1 d . . . . .
C48 C 0.8753(3) 0.5940(2) 0.6308(2) 0.0273(8) Uani 1 1 d . . . . .
H48 H 0.926706 0.615789 0.678461 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8285(3) 0.5004(2) 0.6045(2) 0.0239(7) Uani 1 1 d . . . . .
C50 C 0.6464(4) 0.5011(3) 0.4065(2) 0.0420(10) Uani 1 1 d . . . . .
H50A H 0.578309 0.473686 0.406885 0.063 Uiso 1 1 calc R U . . .
H50B H 0.659527 0.458672 0.378681 0.063 Uiso 1 1 calc R U . . .
H50C H 0.652348 0.553988 0.383022 0.063 Uiso 1 1 calc R U . . .
C51 C 0.8969(3) 0.7552(2) 0.6174(3) 0.0367(9) Uani 1 1 d . . . . .
H51A H 0.963802 0.779228 0.614529 0.055 Uiso 1 1 calc R U . . .
H51B H 0.903115 0.765504 0.669048 0.055 Uiso 1 1 calc R U . . .
H51C H 0.855360 0.784841 0.587786 0.055 Uiso 1 1 calc R U . . .
C52 C 0.8711(3) 0.4420(3) 0.6558(2) 0.0296(8) Uani 1 1 d . . . . .
H52A H 0.944694 0.467804 0.673590 0.044 Uiso 1 1 calc R U . . .
H52B H 0.846073 0.381985 0.628207 0.044 Uiso 1 1 calc R U . . .
H52C H 0.849383 0.439276 0.697989 0.044 Uiso 1 1 calc R U . . .
C53 C 0.5482(3) 0.2982(2) 0.42009(19) 0.0218(7) Uani 1 1 d . . . . .
C54 C 0.5340(3) 0.2539(2) 0.3494(2) 0.0236(7) Uani 1 1 d . . . . .
C55 C 0.4359(3) 0.2141(2) 0.2932(2) 0.0260(7) Uani 1 1 d . . . . .
H55 H 0.428455 0.184805 0.247457 0.031 Uiso 1 1 calc R U . . .
C56 C 0.3497(3) 0.2170(3) 0.3033(2) 0.0299(8) Uani 1 1 d . . . . .
C57 C 0.3648(3) 0.2666(3) 0.3707(2) 0.0321(8) Uani 1 1 d . . . . .
H57 H 0.308581 0.272932 0.377292 0.039 Uiso 1 1 calc R U . . .
C58 C 0.4615(3) 0.3073(3) 0.4289(2) 0.0254(7) Uani 1 1 d . . . . .
C59 C 0.6233(3) 0.2537(3) 0.3297(2) 0.0273(8) Uani 1 1 d . . . . .
H59A H 0.661766 0.313853 0.324448 0.041 Uiso 1 1 calc R U . . .
H59B H 0.598253 0.213279 0.282967 0.041 Uiso 1 1 calc R U . . .
H59C H 0.666746 0.233963 0.369000 0.041 Uiso 1 1 calc R U . . .
C60 C 0.2444(3) 0.1721(3) 0.2417(2) 0.0436(10) Uani 1 1 d . . . . .
H60A H 0.249019 0.183576 0.193704 0.065 Uiso 1 1 calc R U . . .
H60B H 0.198273 0.196190 0.251000 0.065 Uiso 1 1 calc R U . . .
H60C H 0.219125 0.107905 0.241458 0.065 Uiso 1 1 calc R U . . .
C61 C 0.4678(3) 0.3631(3) 0.4968(2) 0.0359(9) Uani 1 1 d . . . . .
H61A H 0.418848 0.391076 0.481433 0.054 Uiso 1 1 calc R U . . .
H61B H 0.535707 0.409056 0.519805 0.054 Uiso 1 1 calc R U . . .
H61C H 0.453010 0.324623 0.532433 0.054 Uiso 1 1 calc R U . . .
C62 C 0.6418(3) 0.3487(2) 0.64187(19) 0.0237(7) Uani 1 1 d . . . . .
H62 H 0.671482 0.411444 0.646796 0.028 Uiso 1 1 calc R U . . .
C63 C 0.6098(3) 0.3122(3) 0.6974(2) 0.0279(8) Uani 1 1 d . . . . .
H63 H 0.618583 0.349265 0.739727 0.034 Uiso 1 1 calc R U . . .
C64 C 0.5640(3) 0.2187(3) 0.6892(2) 0.0306(8) Uani 1 1 d . . . . .
H64 H 0.541492 0.192167 0.726120 0.037 Uiso 1 1 calc R U . . .
C65 C 0.5521(3) 0.1652(3) 0.6256(2) 0.0300(8) Uani 1 1 d . . . . .
H65 H 0.520804 0.102385 0.618951 0.036 Uiso 1 1 calc R U . . .
C66 C 0.5871(3) 0.2061(2) 0.5723(2) 0.0262(8) Uani 1 1 d . . . . .
H66 H 0.579840 0.170246 0.529812 0.031 Uiso 1 1 calc R U . . .
C67 C 0.9186(3) 0.2889(2) 0.4596(2) 0.0275(8) Uani 1 1 d . . . . .
C68 C 0.9765(3) 0.2851(2) 0.5345(2) 0.0264(8) Uani 1 1 d . . . . .
C69 C 0.9745(3) 0.1955(3) 0.5368(2) 0.0296(8) Uani 1 1 d . . . . .
C70 C 0.9123(3) 0.1436(2) 0.4634(2) 0.0300(9) Uani 1 1 d . . . . .
C71 C 0.8766(3) 0.2017(2) 0.4151(2) 0.0266(8) Uani 1 1 d . . . . .
C72 C 0.9081(3) 0.3732(3) 0.4321(3) 0.0388(10) Uani 1 1 d . . . . .
H72A H 0.881825 0.399588 0.462501 0.058 Uiso 1 1 calc R U . . .
H72B H 0.861684 0.357954 0.380473 0.058 Uiso 1 1 calc R U . . .
H72C H 0.974075 0.415770 0.435815 0.058 Uiso 1 1 calc R U . . .
C73 C 1.0436(3) 0.3662(3) 0.5964(3) 0.0448(11) Uani 1 1 d . . . . .
H73A H 1.110677 0.391453 0.593784 0.067 Uiso 1 1 calc R U . . .
H73B H 1.049134 0.347735 0.644511 0.067 Uiso 1 1 calc R U . . .
H73C H 1.013783 0.410912 0.590124 0.067 Uiso 1 1 calc R U . . .
C74 C 1.0442(4) 0.1698(4) 0.6013(3) 0.0536(13) Uani 1 1 d . . . . .
H74A H 1.113839 0.199201 0.604401 0.080 Uiso 1 1 calc R U . . .
H74B H 1.024783 0.105336 0.593183 0.080 Uiso 1 1 calc R U . . .
H74C H 1.038711 0.188524 0.647478 0.080 Uiso 1 1 calc R U . . .
C75 C 0.9070(4) 0.0538(3) 0.4337(3) 0.0496(13) Uani 1 1 d . . . . .
H75A H 0.957452 0.062735 0.411080 0.074 Uiso 1 1 calc R U . . .
H75B H 0.839838 0.020261 0.396486 0.074 Uiso 1 1 calc R U . . .
H75C H 0.920209 0.020595 0.474351 0.074 Uiso 1 1 calc R U . . .
C76 C 0.8160(3) 0.1733(3) 0.3315(2) 0.0439(11) Uani 1 1 d . . . . .
H76A H 0.802991 0.223495 0.310663 0.066 Uiso 1 1 calc R U . . .
H76B H 0.751974 0.124036 0.322909 0.066 Uiso 1 1 calc R U . . .
H76C H 0.854488 0.154124 0.307644 0.066 Uiso 1 1 calc R U . . .
Cl1 Cl 0.54627(13) 0.49935(12) 0.76707(9) 0.0734(4) Uani 1 1 d . . . . .
Cl2 Cl 0.75076(14) 0.57966(11) 0.76114(12) 0.0889(6) Uani 1 1 d D . . . .
C81 C 0.6540(6) 0.5965(4) 0.7981(4) 0.126(4) Uani 1 1 d D . . . .
H81A H 0.682248 0.609229 0.852868 0.151 Uiso 1 1 calc R U . . .
H81B H 0.637687 0.647111 0.779754 0.151 Uiso 1 1 calc R U . . .
Cl3A Cl 0.6873(6) -0.1183(8) 0.2639(5) 0.182(5) Uani 0.592(5) 1 d D U P A 1
Cl4A Cl 0.6577(2) -0.2718(3) 0.3246(3) 0.1066(15) Uani 0.592(5) 1 d D U P A 1
C82A C 0.6639(10) -0.2299(9) 0.2514(7) 0.094(5) Uani 0.592(5) 1 d D U P A 1
H82A H 0.599601 -0.261404 0.209322 0.113 Uiso 0.592(5) 1 calc R U P A 1
H82B H 0.718056 -0.238776 0.238911 0.113 Uiso 0.592(5) 1 calc R U P A 1
Cl3B Cl 0.6914(9) -0.1142(6) 0.2638(4) 0.174(7) Uani 0.408(5) 1 d . U P A 2
Cl4B Cl 0.6912(3) -0.3162(3) 0.2764(2) 0.0776(16) Uani 0.408(5) 1 d D U P A 2
C82B C 0.6515(15) -0.2260(12) 0.2954(16) 0.114(8) Uani 0.408(5) 1 d D U P A 2
H82C H 0.672393 -0.212939 0.349828 0.137 Uiso 0.408(5) 1 calc R U P A 2
H82D H 0.577071 -0.251534 0.275158 0.137 Uiso 0.408(5) 1 calc R U P 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'
Cl Cl 0.1484 0.1585 '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'
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
C1 W1 C2 107.54(14) . . ?
C1 W1 O3 87.18(11) . . ?
C2 W1 O3 87.60(11) . . ?
C1 W1 C29 143.90(13) . . ?
C2 W1 C29 94.57(13) . . ?
O3 W1 C29 122.72(11) . . ?
C1 W1 C30 108.82(13) . . ?
C2 W1 C30 122.57(13) . . ?
O3 W1 C30 136.51(11) . . ?
C29 W1 C30 35.86(12) . . ?
C1 W1 C33 152.13(14) . . ?
C2 W1 C33 99.59(13) . . ?
O3 W1 C33 87.72(10) . . ?
C29 W1 C33 35.43(12) . . ?
C30 W1 C33 59.10(11) . . ?
C1 W1 C31 97.01(13) . . ?
C2 W1 C31 153.02(13) . . ?
O3 W1 C31 104.98(11) . . ?
C29 W1 C31 58.50(12) . . ?
C30 W1 C31 35.00(12) . . ?
C33 W1 C31 58.11(12) . . ?
C1 W1 C32 117.26(14) . . ?
C2 W1 C32 132.09(13) . . ?
O3 W1 C32 78.82(10) . . ?
C29 W1 C32 58.10(12) . . ?
C30 W1 C32 57.79(11) . . ?
C33 W1 C32 34.97(12) . . ?
C31 W1 C32 34.04(11) . . ?
C1 W1 Si1 67.84(10) . . ?
C2 W1 Si1 69.33(10) . . ?
O3 W1 Si1 137.42(7) . . ?
C29 W1 Si1 95.25(9) . . ?
C30 W1 Si1 85.38(9) . . ?
C33 W1 Si1 129.99(9) . . ?
C31 W1 Si1 111.64(8) . . ?
C32 W1 Si1 142.93(8) . . ?
C39 W2 C40 107.54(14) . . ?
C39 W2 O6 87.65(12) . . ?
C40 W2 O6 88.03(12) . . ?
C39 W2 C70 129.77(15) . . ?
C40 W2 C70 101.84(14) . . ?
O6 W2 C70 133.68(11) . . ?
C39 W2 C69 99.94(15) . . ?
C40 W2 C69 135.91(14) . . ?
O6 W2 C69 127.52(11) . . ?
C70 W2 C69 35.77(14) . . ?
C39 W2 C68 100.69(14) . . ?
C40 W2 C68 151.75(13) . . ?
O6 W2 C68 92.15(11) . . ?
C70 W2 C68 58.86(13) . . ?
C69 W2 C68 35.37(12) . . ?
C39 W2 C71 157.86(14) . . ?
C40 W2 C71 93.80(13) . . ?
O6 W2 C71 99.17(11) . . ?
C70 W2 C71 35.82(13) . . ?
C69 W2 C71 59.26(13) . . ?
C68 W2 C71 58.27(13) . . ?
C39 W2 C67 130.03(14) . . ?
C40 W2 C67 119.07(14) . . ?
O6 W2 C67 77.43(10) . . ?
C70 W2 C67 58.08(12) . . ?
C69 W2 C67 58.04(13) . . ?
C68 W2 C67 34.43(13) . . ?
C71 W2 C67 34.42(12) . . ?
C39 W2 Si3 68.52(11) . . ?
C40 W2 Si3 68.32(10) . . ?
O6 W2 Si3 137.85(7) . . ?
C70 W2 Si3 86.52(9) . . ?
C69 W2 Si3 91.65(10) . . ?
C68 W2 Si3 125.21(9) . . ?
C71 W2 Si3 116.12(9) . . ?
C67 W2 Si3 144.40(8) . . ?
C4 Si1 C3 102.01(18) . . ?
C4 Si1 C5 103.01(19) . . ?
C3 Si1 C5 102.37(19) . . ?
C4 Si1 W1 112.63(12) . . ?
C3 Si1 W1 118.20(14) . . ?
C5 Si1 W1 116.52(14) . . ?
O3 Si2 C15 114.06(13) . . ?
O3 Si2 C6 116.71(14) . . ?
C15 Si2 C6 115.11(14) . . ?
O3 Si2 N1 104.35(13) . . ?
C15 Si2 N1 104.79(13) . . ?
C6 Si2 N1 99.06(13) . . ?
C43 Si3 C41 104.3(2) . . ?
C43 Si3 C42 101.36(19) . . ?
C41 Si3 C42 101.7(3) . . ?
C43 Si3 W2 111.04(12) . . ?
C41 Si3 W2 117.24(17) . . ?
C42 Si3 W2 119.09(16) . . ?
O6 Si4 C44 113.02(14) . . ?
O6 Si4 C53 116.45(15) . . ?
C44 Si4 C53 116.89(15) . . ?
O6 Si4 N2 104.06(13) . . ?
C44 Si4 N2 104.62(14) . . ?
C53 Si4 N2 98.89(14) . . ?
Si2 O3 W1 154.91(15) . . ?
Si4 O6 W2 157.08(15) . . ?
C28 N1 C24 118.5(3) . . ?
C28 N1 Si2 115.2(2) . . ?
C24 N1 Si2 126.3(2) . . ?
C66 N2 C62 119.0(3) . . ?
C66 N2 Si4 114.6(2) . . ?
C62 N2 Si4 126.4(2) . . ?
O1 C1 W1 173.6(3) . . ?
O2 C2 W1 171.6(3) . . ?
C7 C6 C11 117.3(3) . . ?
C7 C6 Si2 120.9(2) . . ?
C11 C6 Si2 121.8(2) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 C12 116.6(3) . . ?
C6 C7 C12 122.9(3) . . ?
C9 C8 C7 121.8(3) . . ?
C8 C9 C10 117.5(3) . . ?
C8 C9 C13 121.9(4) . . ?
C10 C9 C13 120.6(3) . . ?
C11 C10 C9 122.7(3) . . ?
C10 C11 C6 120.1(3) . . ?
C10 C11 C14 116.6(3) . . ?
C6 C11 C14 123.3(3) . . ?
C20 C15 C16 118.2(3) . . ?
C20 C15 Si2 119.2(2) . . ?
C16 C15 Si2 122.5(2) . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 C21 117.3(3) . . ?
C15 C16 C21 123.2(3) . . ?
C16 C17 C18 122.3(3) . . ?
C19 C18 C17 117.9(3) . . ?
C19 C18 C22 121.2(3) . . ?
C17 C18 C22 120.9(3) . . ?
C18 C19 C20 122.2(3) . . ?
C19 C20 C15 119.5(3) . . ?
C19 C20 C23 116.4(3) . . ?
C15 C20 C23 124.1(3) . . ?
N1 C24 C25 121.6(3) . . ?
C26 C25 C24 119.8(3) . . ?
C25 C26 C27 118.4(4) . . ?
C28 C27 C26 119.5(4) . . ?
N1 C28 C27 122.1(3) . . ?
C33 C29 C30 107.9(3) . . ?
C33 C29 C34 124.9(3) . . ?
C30 C29 C34 126.7(3) . . ?
C33 C29 W1 73.15(19) . . ?
C30 C29 W1 72.46(19) . . ?
C34 C29 W1 126.9(3) . . ?
C31 C30 C29 107.8(3) . . ?
C31 C30 C35 123.7(3) . . ?
C29 C30 C35 126.2(3) . . ?
C31 C30 W1 75.16(19) . . ?
C29 C30 W1 71.68(18) . . ?
C35 C30 W1 132.4(2) . . ?
C32 C31 C30 108.2(3) . . ?
C32 C31 C36 126.6(3) . . ?
C30 C31 C36 125.1(3) . . ?
C32 C31 W1 73.62(19) . . ?
C30 C31 W1 69.84(19) . . ?
C36 C31 W1 126.0(2) . . ?
C31 C32 C33 108.4(3) . . ?
C31 C32 C37 127.4(3) . . ?
C33 C32 C37 124.2(3) . . ?
C31 C32 W1 72.34(19) . . ?
C33 C32 W1 69.71(19) . . ?
C37 C32 W1 125.9(2) . . ?
C29 C33 C32 107.7(3) . . ?
C29 C33 C38 127.1(3) . . ?
C32 C33 C38 124.6(3) . . ?
C29 C33 W1 71.42(19) . . ?
C32 C33 W1 75.32(19) . . ?
C38 C33 W1 125.9(2) . . ?
O4 C39 W2 175.1(3) . . ?
O5 C40 W2 172.1(3) . . ?
C49 C44 C45 117.7(3) . . ?
C49 C44 Si4 120.1(3) . . ?
C45 C44 Si4 122.2(3) . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 C50 116.7(3) . . ?
C44 C45 C50 123.9(3) . . ?
C47 C46 C45 122.7(3) . . ?
C46 C47 C48 117.8(3) . . ?
C46 C47 C51 121.2(3) . . ?
C48 C47 C51 120.9(4) . . ?
C47 C48 C49 121.7(4) . . ?
C48 C49 C44 120.2(3) . . ?
C48 C49 C52 116.1(3) . . ?
C44 C49 C52 123.6(3) . . ?
C58 C53 C54 117.5(3) . . ?
C58 C53 Si4 121.6(3) . . ?
C54 C53 Si4 120.8(2) . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 C59 117.6(3) . . ?
C53 C54 C59 121.8(3) . . ?
C56 C55 C54 122.4(3) . . ?
C55 C56 C57 117.1(3) . . ?
C55 C56 C60 121.0(4) . . ?
C57 C56 C60 121.8(4) . . ?
C56 C57 C58 122.6(3) . . ?
C57 C58 C53 119.6(3) . . ?
C57 C58 C61 117.0(3) . . ?
C53 C58 C61 123.2(3) . . ?
N2 C62 C63 122.3(3) . . ?
C62 C63 C64 118.7(3) . . ?
C65 C64 C63 119.3(3) . . ?
C66 C65 C64 119.1(4) . . ?
N2 C66 C65 121.6(3) . . ?
C68 C67 C71 108.9(3) . . ?
C68 C67 C72 125.0(4) . . ?
C71 C67 C72 126.1(4) . . ?
C68 C67 W2 70.71(19) . . ?
C71 C67 W2 70.99(19) . . ?
C72 C67 W2 126.4(2) . . ?
C67 C68 C69 108.2(3) . . ?
C67 C68 C73 124.9(4) . . ?
C69 C68 C73 126.1(4) . . ?
C67 C68 W2 74.9(2) . . ?
C69 C68 W2 70.7(2) . . ?
C73 C68 W2 128.7(3) . . ?
C70 C69 C68 107.6(3) . . ?
C70 C69 C74 127.4(4) . . ?
C68 C69 C74 123.8(4) . . ?
C70 C69 W2 71.6(2) . . ?
C68 C69 W2 73.98(19) . . ?
C74 C69 W2 129.6(3) . . ?
C69 C70 C71 108.4(3) . . ?
C69 C70 C75 126.8(4) . . ?
C71 C70 C75 122.8(4) . . ?
C69 C70 W2 72.63(19) . . ?
C71 C70 W2 74.51(18) . . ?
C75 C70 W2 131.6(3) . . ?
C67 C71 C70 106.9(3) . . ?
C67 C71 C76 128.8(4) . . ?
C70 C71 C76 124.0(3) . . ?
C67 C71 W2 74.59(19) . . ?
C70 C71 W2 69.67(18) . . ?
C76 C71 W2 125.8(2) . . ?
Cl1 C81 Cl2 107.9(4) . . ?
Cl4A C82A Cl3A 111.6(8) . . ?
Cl4B C82B Cl3B 124.1(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
W1 C1 1.956(4) . ?
W1 C2 1.957(4) . ?
W1 O3 2.154(2) . ?
W1 C29 2.325(3) . ?
W1 C30 2.335(3) . ?
W1 C33 2.347(3) . ?
W1 C31 2.404(3) . ?
W1 C32 2.421(3) . ?
W1 Si1 2.6328(13) . ?
W2 C39 1.950(4) . ?
W2 C40 1.950(4) . ?
W2 O6 2.146(2) . ?
W2 C70 2.310(3) . ?
W2 C69 2.324(4) . ?
W2 C68 2.367(4) . ?
W2 C71 2.374(3) . ?
W2 C67 2.421(3) . ?
W2 Si3 2.6297(13) . ?
Si1 C4 1.888(4) . ?
Si1 C3 1.901(4) . ?
Si1 C5 1.907(4) . ?
Si2 O3 1.561(2) . ?
Si2 C15 1.890(3) . ?
Si2 C6 1.891(3) . ?
Si2 N1 1.918(3) . ?
Si3 C43 1.891(4) . ?
Si3 C41 1.904(5) . ?
Si3 C42 1.904(5) . ?
Si4 O6 1.560(2) . ?
Si4 C44 1.886(4) . ?
Si4 C53 1.904(4) . ?
Si4 N2 1.905(3) . ?
O1 C1 1.173(4) . ?
O2 C2 1.170(4) . ?
O4 C39 1.173(4) . ?
O5 C40 1.176(4) . ?
N1 C28 1.345(4) . ?
N1 C24 1.357(4) . ?
N2 C66 1.348(4) . ?
N2 C62 1.349(4) . ?
C6 C7 1.414(5) . ?
C6 C11 1.415(4) . ?
C7 C8 1.398(5) . ?
C7 C12 1.511(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.388(5) . ?
C9 C13 1.504(5) . ?
C10 C11 1.382(5) . ?
C11 C14 1.526(5) . ?
C15 C20 1.414(5) . ?
C15 C16 1.427(5) . ?
C16 C17 1.389(4) . ?
C16 C21 1.510(5) . ?
C17 C18 1.393(5) . ?
C18 C19 1.381(5) . ?
C18 C22 1.504(4) . ?
C19 C20 1.403(4) . ?
C20 C23 1.512(5) . ?
C24 C25 1.384(5) . ?
C25 C26 1.375(6) . ?
C26 C27 1.392(6) . ?
C27 C28 1.379(5) . ?
C29 C33 1.422(5) . ?
C29 C30 1.434(5) . ?
C29 C34 1.501(5) . ?
C30 C31 1.427(5) . ?
C30 C35 1.512(4) . ?
C31 C32 1.413(4) . ?
C31 C36 1.515(5) . ?
C32 C33 1.434(5) . ?
C32 C37 1.503(5) . ?
C33 C38 1.493(5) . ?
C44 C49 1.417(5) . ?
C44 C45 1.419(5) . ?
C45 C46 1.395(5) . ?
C45 C50 1.518(6) . ?
C46 C47 1.383(6) . ?
C47 C48 1.384(5) . ?
C47 C51 1.509(5) . ?
C48 C49 1.401(5) . ?
C49 C52 1.516(5) . ?
C53 C58 1.417(4) . ?
C53 C54 1.417(5) . ?
C54 C55 1.400(5) . ?
C54 C59 1.504(5) . ?
C55 C56 1.382(5) . ?
C56 C57 1.395(5) . ?
C56 C60 1.514(6) . ?
C57 C58 1.404(5) . ?
C58 C61 1.505(5) . ?
C62 C63 1.369(5) . ?
C63 C64 1.387(5) . ?
C64 C65 1.385(5) . ?
C65 C66 1.376(5) . ?
C67 C68 1.418(5) . ?
C67 C71 1.419(5) . ?
C67 C72 1.502(5) . ?
C68 C69 1.426(5) . ?
C68 C73 1.509(6) . ?
C69 C70 1.423(6) . ?
C69 C74 1.500(6) . ?
C70 C71 1.442(5) . ?
C70 C75 1.493(5) . ?
C71 C76 1.506(6) . ?
Cl1 C81 1.705(7) . ?
Cl2 C81 1.900(10) . ?
Cl3A C82A 1.687(13) . ?
Cl4A C82A 1.585(13) . ?
Cl3B C82B 1.865(17) . ?
Cl4B C82B 1.812(14) . ?
