#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:21:06 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/76/7717666.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_7717666
loop_
_publ_author_name
'Hashimoto, Hisako'
'Matsuo, Satomi'
'Odagiri, Yuto'
'Tobita, Hiromi'
_publ_section_title
;
 A hydrogen-bridged bis(silylene) complex as a platform for small molecule
 activation via adjacent metal-ligand cooperation.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              915
_journal_page_last               919
_journal_paper_doi               10.1039/d4dt03226h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C26 H44 N2 O2 Si2 W, C7 H8'
_chemical_formula_sum            'C33 H52 N2 O2 Si2 W'
_chemical_formula_weight         748.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2024-11-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-11-18 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.2410(2)
_cell_length_b                   33.3455(6)
_cell_length_c                   14.4026(4)
_cell_measurement_reflns_used    84720
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.22
_cell_volume                     6839.4(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Rigaku curved IP area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Imaging plate area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku RAPID S'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48098
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.540
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  0.4650
_exptl_absorpt_correction_T_min  0.4218
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             3056
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.741
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.375
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+68.3199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7171
_reflns_number_total             7894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03226h2.cif
_cod_data_source_block           shelx_trans
_cod_depositor_comments
'Adding full bibliography for 7717662--7717666.cif.'
_cod_database_code               7717666
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.465
_shelx_estimated_absorpt_t_min   0.422
_olex2_refinement_description
;
1. Others
 Fixed Sof: H27A(0.5) H27B(0.5) H27C(0.5) H34A(0.5) H34B(0.5) H34C(0.5)
 Fixed U12: C27(0) C28(0) C29(0) C30(0) C31(0) C32(0) C33(0) C34(0) C35(0)
 C38(0)
 Fixed U23: C27(0) C28(0) C29(0) C30(0) C31(0) C32(0) C33(0) C34(0) C35(0)
 C38(0)
 Fixed Uiso: H8A(0.072) H8B(0.072) H8C(0.072) H9A(0.068) H9B(0.068) H9C(0.068)
 H10A(0.062) H10B(0.062) H10C(0.062) H11A(0.06) H11B(0.06) H11C(0.06)
 H12A(0.067) H12B(0.067) H12C(0.067) H13A(0.087) H13B(0.087) H13C(0.087)
 H15A(0.088) H15B(0.088) H15C(0.088) H16A(0.08) H16B(0.08) H16C(0.08)
 H17A(0.08) H17B(0.08) H17C(0.08) H18A(0.064) H18B(0.064) H18C(0.064)
 H19A(0.056) H19B(0.056) H19C(0.056) H20(0.033) H21(0.034) H23(0.034)
 H24(0.037) H25A(0.059) H25B(0.059) H25C(0.059) H26A(0.049) H26B(0.049)
 H26C(0.049) H27A(0.074) H27B(0.074) H27C(0.074) H29(0.042) H30(0.053)
 H31(0.05) H32(0.05) H33(0.044) H34A(0.161) H34B(0.161) H34C(0.161) H36(0.071)
 H37(0.092) H38(0.098)
 Fixed X: H8A(0.300301) H8B(0.305901) H8C(0.3999) H9A(0.36151) H9B(0.4684)
 H9C(0.3941) H10A(0.5149) H10B(0.4268) H10C(0.432488) H11A(0.348701)
 H11B(0.3728) H11C(0.4548) H12A(0.383201) H12B(0.277489) H12C(0.3022)
 H13A(0.0592) H13B(0.16561) H13C(0.081) H15A(-0.023312) H15B(-0.0162) H15C(-
 0.1155) H16A(-0.0527) H16B(-0.0366) H16C(-0.134689) H17A(-0.147699) H17B(-
 0.0519) H17C(-0.0916) H18A(0.2162) H18B(0.3076) H18C(0.2125) H19A(0.0543)
 H19B(0.03599) H19C(0.0749) H20(0.301701) H21(0.36291) H23(0.3016) H24(0.23399)
 H25A(0.4597) H25B(0.4386) H25C(0.3594) H26A(0.31181) H26B(0.4129) H26C(0.4049)
 H27A(0.32431) H27B(0.301001) H27C(0.307) H29(0.1448) H30(-0.0158) H31(-0.0741)
 H32(0.030399) H33(0.1925) H34A(0.4739) H34B(0.4381) H34C(0.473489)
 H36(0.325211) H37(0.1749) H38(0.10521)
 Fixed Y: H8A(0.19521) H8B(0.206589) H8C(0.2042) H9A(0.148211) H9B(0.136)
 H9C(0.1026) H10A(0.0505) H10B(0.023001) H10C(0.0435) H11A(0.06881)
 H11B(0.0343) H11C(0.062201) H12A(0.16571) H12B(0.173901) H12C(0.134399)
 H13A(0.2078) H13B(0.2041) H13C(0.19591) H15A(0.06311) H15B(0.0898)
 H15C(0.0837) H16A(0.14171) H16B(0.094399) H16C(0.113911) H17A(0.1491)
 H17B(0.168211) H17C(0.180901) H18A(0.076589) H18B(0.0498) H18C(0.029201)
 H19A(0.0144) H19B(0.045) H19C(0.0009) H20(-0.02) H21(-0.0825) H23(-0.0691)
 H24(-0.0089) H25A(-0.131089) H25B(-0.1704) H25C(-0.1526) H26A(-0.1434) H26B(-
 0.1628) H26C(-0.11869) C27(0.25) H27A(0.2432) H27B(0.2302) H27C(0.276689)
 C28(0.25) C29(0.25) H29(0.25) C30(0.25) H30(0.25) C31(0.25) H31(0.25)
 C32(0.25) H32(0.25) C33(0.25) H33(0.25) C34(-0.25) H34A(-0.2262) H34B(-0.2497)
 H34C(-0.274199) C35(-0.25) H36(-0.3101) H37(-0.308789) C38(-0.25) H38(-0.25)
 Fixed Z: H8A(0.112801) H8B(0.005) H8C(0.065701) H9A(0.219) H9B(0.199901)
 H9C(0.2308) H10A(0.0741) H10B(0.0475) H10C(0.147901) H11A(-0.181499) H11B(-
 0.10819) H11C(-0.14819) H12A(-0.1704) H12B(-0.138189) H12C(-0.196) H13A(-
 0.0516) H13B(-0.0167) H13C(0.05391) H15A(-0.0704) H15B(-0.1625) H15C(-0.1123)
 H16A(0.0916) H16B(0.0811) H16C(0.051101) H17A(-0.1059) H17B(-0.1434) H17C(-
 0.0437) H18A(0.2958) H18B(0.2779) H18C(0.31321) H19A(0.0991) H19B(0.1827)
 H19C(0.2037) H20(0.255301) H21(0.2319) H23(-0.043611) H24(-0.0093)
 H25A(0.1825) H25B(0.122211) H25C(0.189301) H26A(-0.0403) H26B(-0.0217) H26C(-
 0.0649) H27A(0.625311) H27B(0.7297) H27C(0.703) H29(0.7946) H30(0.7684)
 H31(0.6175) H32(0.493) H33(0.518001) H34A(-0.222511) H34B(-0.312699) H34C(-
 0.223711) H36(-0.2026) H37(-0.136689) H38(-0.1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.23333(2) 0.09722(2) 0.03667(2) 0.01848(8) Uani 1 1 d . . . . .
Si1 Si 0.10274(15) 0.13829(6) -0.04411(15) 0.0276(4) Uani 1 1 d . . . . .
H1 H 0.114(7) 0.137(3) -0.137(7) 0.06(3) Uiso 1 1 d . . . . .
Si2 Si 0.20109(14) 0.04248(6) 0.14928(13) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.1513(5) 0.1177(2) 0.1342(5) 0.0233(14) Uani 1 1 d . . . . .
O1 O 0.1098(4) 0.13187(17) 0.1954(4) 0.0367(13) Uani 1 1 d . . . . .
C2 C 0.1651(5) 0.0595(2) -0.0400(5) 0.0233(14) Uani 1 1 d . . . . .
O2 O 0.1331(4) 0.03557(16) -0.0909(4) 0.0325(12) Uani 1 1 d . . . . .
C3 C 0.3477(5) 0.1487(2) 0.0313(6) 0.0290(16) Uani 1 1 d . . . . .
C4 C 0.3794(5) 0.1193(2) 0.0948(5) 0.0260(15) Uani 1 1 d . . . . .
C5 C 0.3969(4) 0.0830(2) 0.0446(6) 0.0267(15) Uani 1 1 d . . . . .
C6 C 0.3741(4) 0.0902(2) -0.0502(5) 0.0277(16) Uani 1 1 d . . . . .
C7 C 0.3434(5) 0.1311(2) -0.0596(5) 0.0302(16) Uani 1 1 d . . . . .
C8 C 0.3375(7) 0.1924(2) 0.0561(8) 0.048(2) Uani 1 1 d . . . . .
H8A H 0.300301 0.195210 0.112801 0.072 Uiso 1 1 d . U . . .
H8B H 0.305901 0.206589 0.005000 0.072 Uiso 1 1 d . U . . .
H8C H 0.399900 0.204200 0.065701 0.072 Uiso 1 1 d . U . . .
C9 C 0.4028(6) 0.1270(3) 0.1947(7) 0.045(2) Uani 1 1 d . . . . .
H9A H 0.361510 0.148211 0.219000 0.068 Uiso 1 1 d . U . . .
H9B H 0.468400 0.136000 0.199901 0.068 Uiso 1 1 d . U . . .
H9C H 0.394100 0.102600 0.230800 0.068 Uiso 1 1 d . U . . .
C10 C 0.4467(5) 0.0467(3) 0.0819(7) 0.041(2) Uani 1 1 d . . . . .
H10A H 0.514900 0.050500 0.074100 0.062 Uiso 1 1 d . U . . .
H10B H 0.426800 0.023001 0.047500 0.062 Uiso 1 1 d . U . . .
H10C H 0.432488 0.043500 0.147901 0.062 Uiso 1 1 d . U . . .
C11 C 0.3886(6) 0.0613(3) -0.1288(6) 0.038(2) Uani 1 1 d . . . . .
H11A H 0.348701 0.068810 -0.181499 0.060 Uiso 1 1 d . U . . .
H11B H 0.372800 0.034300 -0.108190 0.060 Uiso 1 1 d . U . . .
H11C H 0.454800 0.062201 -0.148190 0.060 Uiso 1 1 d . U . . .
C12 C 0.3248(6) 0.1529(3) -0.1483(6) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.383201 0.165710 -0.170400 0.067 Uiso 1 1 d . U . . .
H12B H 0.277489 0.173901 -0.138189 0.067 Uiso 1 1 d . U . . .
H12C H 0.302200 0.134399 -0.196000 0.067 Uiso 1 1 d . U . . .
C13 C 0.1026(8) 0.1930(3) -0.0098(9) 0.061(3) Uani 1 1 d . . . . .
H13A H 0.059200 0.207800 -0.051600 0.087 Uiso 1 1 d . U . . .
H13B H 0.165610 0.204100 -0.016700 0.087 Uiso 1 1 d . U . . .
H13C H 0.081000 0.195910 0.053910 0.087 Uiso 1 1 d . U . . .
C14 C -0.0295(5) 0.1241(2) -0.0428(6) 0.0330(17) Uani 1 1 d . . . . .
C15 C -0.0476(6) 0.0866(3) -0.1019(9) 0.059(3) Uani 1 1 d . . . . .
H15A H -0.023312 0.063110 -0.070400 0.088 Uiso 1 1 d . U . . .
H15B H -0.016200 0.089800 -0.162500 0.088 Uiso 1 1 d . U . . .
H15C H -0.115500 0.083700 -0.112300 0.088 Uiso 1 1 d . U . . .
C16 C -0.0663(6) 0.1178(4) 0.0540(7) 0.054(3) Uani 1 1 d . . . . .
H16A H -0.052700 0.141710 0.091600 0.080 Uiso 1 1 d . U . . .
H16B H -0.036600 0.094399 0.081100 0.080 Uiso 1 1 d . U . . .
H16C H -0.134689 0.113911 0.051101 0.080 Uiso 1 1 d . U . . .
C17 C -0.0850(6) 0.1584(3) -0.0884(8) 0.054(3) Uani 1 1 d . . . . .
H17A H -0.147699 0.149100 -0.105900 0.080 Uiso 1 1 d . U . . .
H17B H -0.051900 0.168211 -0.143400 0.080 Uiso 1 1 d . U . . .
H17C H -0.091600 0.180901 -0.043700 0.080 Uiso 1 1 d . U . . .
C18 C 0.2385(7) 0.0504(2) 0.2738(5) 0.042(2) Uani 1 1 d . . . . .
H18A H 0.216200 0.076589 0.295800 0.064 Uiso 1 1 d . U . . .
H18B H 0.307600 0.049800 0.277900 0.064 Uiso 1 1 d . U . . .
H18C H 0.212500 0.029201 0.313210 0.064 Uiso 1 1 d . U . . .
C19 C 0.0768(6) 0.0234(2) 0.1603(6) 0.0372(19) Uani 1 1 d . . . . .
H19A H 0.054300 0.014400 0.099100 0.056 Uiso 1 1 d . U . . .
H19B H 0.035990 0.045000 0.182700 0.056 Uiso 1 1 d . U . . .
H19C H 0.074900 0.000900 0.203700 0.056 Uiso 1 1 d . U . . .
N1 N 0.2616(4) -0.00768(16) 0.1260(4) 0.0249(12) Uani 1 1 d . . . . .
C20 C 0.3002(5) -0.0305(2) 0.1941(5) 0.0272(15) Uani 1 1 d . . . . .
H20 H 0.301701 -0.020000 0.255301 0.033 Uiso 1 1 d . U . . .
C21 C 0.3382(5) -0.0678(2) 0.1803(5) 0.0275(15) Uani 1 1 d . . . . .
H21 H 0.362910 -0.082500 0.231900 0.034 Uiso 1 1 d . U . . .
C22 C 0.3404(4) -0.0844(2) 0.0894(5) 0.0235(14) Uani 1 1 d . . . . .
C23 C 0.3014(6) -0.0600(2) 0.0192(5) 0.0273(15) Uani 1 1 d . . . . .
H23 H 0.301600 -0.069100 -0.043611 0.034 Uiso 1 1 d . U . . .
C24 C 0.2628(6) -0.0237(2) 0.0401(5) 0.0299(15) Uani 1 1 d . . . . .
H24 H 0.233990 -0.008900 -0.009300 0.037 Uiso 1 1 d . U . . .
N2 N 0.3770(4) -0.12074(17) 0.0720(4) 0.0271(13) Uani 1 1 d . . . . .
C25 C 0.4117(6) -0.1455(2) 0.1478(6) 0.0392(19) Uani 1 1 d . . . . .
H25A H 0.459700 -0.131089 0.182500 0.059 Uiso 1 1 d . U . . .
H25B H 0.438600 -0.170400 0.122211 0.059 Uiso 1 1 d . U . . .
H25C H 0.359400 -0.152600 0.189301 0.059 Uiso 1 1 d . U . . .
C26 C 0.3772(6) -0.1376(2) -0.0212(6) 0.0331(17) Uani 1 1 d . . . . .
H26A H 0.311810 -0.143400 -0.040300 0.049 Uiso 1 1 d . U . . .
H26B H 0.412900 -0.162800 -0.021700 0.049 Uiso 1 1 d . U . . .
H26C H 0.404900 -0.118690 -0.064900 0.049 Uiso 1 1 d . U . . .
C27 C 0.2883(10) 0.250000 0.6811(11) 0.052(4) Uani 1 2 d S T P . .
H27A H 0.324310 0.243200 0.625311 0.074 Uiso 0.5 1 d . U P . .
H27B H 0.301001 0.230200 0.729700 0.074 Uiso 0.5 1 d . U P . .
H27C H 0.307000 0.276689 0.703000 0.074 Uiso 0.5 1 d . U P . .
C28 C 0.1835(7) 0.250000 0.6583(8) 0.031(2) Uani 1 2 d S T P . .
C29 C 0.1214(9) 0.250000 0.7336(8) 0.036(3) Uani 1 2 d S T P . .
H29 H 0.144800 0.250000 0.794600 0.042 Uiso 1 2 d S U P . .
C30 C 0.0260(8) 0.250000 0.7170(11) 0.045(3) Uani 1 2 d S T P . .
H30 H -0.015800 0.250000 0.768400 0.053 Uiso 1 2 d S U P . .
C31 C -0.0083(8) 0.250000 0.6278(11) 0.042(3) Uani 1 2 d S T P . .
H31 H -0.074100 0.250000 0.617500 0.050 Uiso 1 2 d S U P . .
C32 C 0.0533(9) 0.250000 0.5544(9) 0.041(3) Uani 1 2 d S T P . .
H32 H 0.030399 0.250000 0.493000 0.050 Uiso 1 2 d S U P . .
C33 C 0.1501(8) 0.250000 0.5690(9) 0.037(3) Uani 1 2 d S T P . .
H33 H 0.192500 0.250000 0.518001 0.044 Uiso 1 2 d S U P . .
C34 C 0.4403(14) -0.250000 -0.2471(15) 0.110(8) Uani 1 2 d S T P . .
H34A H 0.473900 -0.226200 -0.222511 0.161 Uiso 0.5 1 d . U P . .
H34B H 0.438100 -0.249700 -0.312699 0.161 Uiso 1 2 d S U P . .
H34C H 0.473489 -0.274199 -0.223711 0.161 Uiso 0.5 1 d . U P . .
C35 C 0.3434(9) -0.250000 -0.2069(8) 0.043(3) Uani 1 2 d S T P . .
C36 C 0.2973(9) -0.2853(3) -0.1888(7) 0.058(3) Uani 1 1 d . . . . .
H36 H 0.325211 -0.310100 -0.202600 0.071 Uiso 1 1 d . U . . .
C37 C 0.2072(10) -0.2848(4) -0.1498(8) 0.078(4) Uani 1 1 d . . . . .
H37 H 0.174900 -0.308789 -0.136689 0.092 Uiso 1 1 d . U . . .
C38 C 0.1651(12) -0.250000 -0.1299(13) 0.087(7) Uani 1 2 d S T P . .
H38 H 0.105210 -0.250000 -0.100000 0.098 Uiso 1 2 d S U P . .
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'
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
Si2 W1 Si1 123.36(7) . . ?
C1 W1 Si1 73.0(2) . . ?
C1 W1 Si2 71.2(2) . . ?
C1 W1 C3 100.5(3) . . ?
C1 W1 C4 99.4(3) . . ?
C1 W1 C5 128.4(3) . . ?
C1 W1 C6 156.9(3) . . ?
C1 W1 C7 130.4(3) . . ?
C2 W1 Si1 74.1(2) . . ?
C2 W1 Si2 78.6(2) . . ?
C2 W1 C1 109.8(3) . . ?
C2 W1 C3 142.9(3) . . ?
C2 W1 C4 147.9(3) . . ?
C2 W1 C5 112.9(3) . . ?
C2 W1 C6 93.4(3) . . ?
C2 W1 C7 107.9(3) . . ?
C3 W1 Si1 95.48(19) . . ?
C3 W1 Si2 133.0(2) . . ?
C3 W1 C5 58.2(2) . . ?
C3 W1 C6 58.3(2) . . ?
C3 W1 C7 35.2(3) . . ?
C4 W1 Si1 128.93(19) . . ?
C4 W1 Si2 99.22(19) . . ?
C4 W1 C3 34.9(3) . . ?
C4 W1 C5 35.1(2) . . ?
C4 W1 C6 58.2(2) . . ?
C4 W1 C7 58.5(3) . . ?
C5 W1 Si1 146.18(19) . . ?
C5 W1 Si2 90.19(19) . . ?
C6 W1 Si1 114.98(19) . . ?
C6 W1 Si2 115.29(19) . . ?
C6 W1 C5 34.9(3) . . ?
C6 W1 C7 35.2(3) . . ?
C7 W1 Si1 87.7(2) . . ?
C7 W1 Si2 148.3(2) . . ?
C7 W1 C5 58.5(3) . . ?
W1 Si1 H1 110(4) . . ?
C13 Si1 W1 113.2(3) . . ?
C13 Si1 H1 107(4) . . ?
C13 Si1 C14 103.4(4) . . ?
C14 Si1 W1 124.3(3) . . ?
C14 Si1 H1 97(4) . . ?
C18 Si2 W1 117.7(3) . . ?
C18 Si2 N1 99.3(3) . . ?
C19 Si2 W1 118.4(3) . . ?
C19 Si2 C18 103.4(4) . . ?
C19 Si2 N1 98.2(3) . . ?
N1 Si2 W1 116.44(19) . . ?
O1 C1 W1 173.5(6) . . ?
O2 C2 W1 172.6(6) . . ?
C4 C3 W1 72.2(4) . . ?
C4 C3 C7 108.5(6) . . ?
C4 C3 C8 123.2(8) . . ?
C7 C3 W1 72.8(4) . . ?
C7 C3 C8 127.5(8) . . ?
C8 C3 W1 128.8(5) . . ?
C3 C4 W1 72.9(4) . . ?
C3 C4 C5 108.4(6) . . ?
C3 C4 C9 124.9(7) . . ?
C5 C4 W1 73.2(4) . . ?
C5 C4 C9 126.2(7) . . ?
C9 C4 W1 126.2(5) . . ?
C4 C5 W1 71.7(4) . . ?
C4 C5 C10 125.7(7) . . ?
C6 C5 W1 72.4(4) . . ?
C6 C5 C4 107.7(6) . . ?
C6 C5 C10 125.8(7) . . ?
C10 C5 W1 129.7(5) . . ?
C5 C6 W1 72.7(4) . . ?
C5 C6 C7 108.5(6) . . ?
C5 C6 C11 125.8(7) . . ?
C7 C6 W1 72.5(4) . . ?
C7 C6 C11 125.4(7) . . ?
C11 C6 W1 125.3(5) . . ?
C3 C7 W1 72.0(4) . . ?
C3 C7 C6 106.9(7) . . ?
C3 C7 C12 126.0(7) . . ?
C6 C7 W1 72.3(4) . . ?
C6 C7 C12 126.5(7) . . ?
C12 C7 W1 127.7(5) . . ?
C3 C8 H8A 110.1(7) . . ?
C3 C8 H8B 109.4(9) . . ?
C3 C8 H8C 109.5(8) . . ?
H8A C8 H8B 109.3(9) . . ?
H8A C8 H8C 109.5(10) . . ?
H8B C8 H8C 109.1(8) . . ?
C4 C9 H9A 109.4(8) . . ?
C4 C9 H9B 109.7(8) . . ?
C4 C9 H9C 109.9(8) . . ?
H9A C9 H9B 108.7(9) . . ?
H9A C9 H9C 109.6(9) . . ?
H9B C9 H9C 109.6(9) . . ?
C5 C10 H10A 108.7(7) . . ?
C5 C10 H10B 109.5(8) . . ?
C5 C10 H10C 109.7(7) . . ?
H10A C10 H10B 109.5(8) . . ?
H10A C10 H10C 109.2(9) . . ?
H10B C10 H10C 110.2(9) . . ?
C6 C11 H11A 110.0(8) . . ?
C6 C11 H11B 109.4(7) . . ?
C6 C11 H11C 109.1(7) . . ?
H11A C11 H11B 109.7(8) . . ?
H11A C11 H11C 109.1(8) . . ?
H11B C11 H11C 109.6(9) . . ?
C7 C12 H12A 109.7(8) . . ?
C7 C12 H12B 110.0(8) . . ?
C7 C12 H12C 110.7(8) . . ?
H12A C12 H12B 108.4(9) . . ?
H12A C12 H12C 108.9(9) . . ?
H12B C12 H12C 109.2(9) . . ?
Si1 C13 H13A 108.8(8) . . ?
Si1 C13 H13B 109.8(8) . . ?
Si1 C13 H13C 110.1(7) . . ?
H13A C13 H13B 108.7(10) . . ?
H13A C13 H13C 109.0(10) . . ?
H13B C13 H13C 110.4(11) . . ?
C15 C14 Si1 110.9(5) . . ?
C15 C14 C17 106.4(8) . . ?
C16 C14 Si1 112.4(6) . . ?
C16 C14 C15 109.9(8) . . ?
C16 C14 C17 108.7(7) . . ?
C17 C14 Si1 108.3(6) . . ?
C14 C15 H15A 109.8(10) . . ?
C14 C15 H15B 108.9(9) . . ?
C14 C15 H15C 109.2(8) . . ?
H15A C15 H15B 109.9(9) . . ?
H15A C15 H15C 110.2(10) . . ?
H15B C15 H15C 108.8(11) . . ?
C14 C16 H16A 109.1(9) . . ?
C14 C16 H16B 109.4(9) . . ?
C14 C16 H16C 108.9(8) . . ?
H16A C16 H16B 110.2(9) . . ?
H16A C16 H16C 109.0(10) . . ?
H16B C16 H16C 110.1(11) . . ?
C14 C17 H17A 110.1(9) . . ?
C14 C17 H17B 110.3(8) . . ?
C14 C17 H17C 109.5(9) . . ?
H17A C17 H17B 109.7(10) . . ?
H17A C17 H17C 108.7(9) . . ?
H17B C17 H17C 108.5(10) . . ?
Si2 C18 H18A 109.8(6) . . ?
Si2 C18 H18B 109.6(6) . . ?
Si2 C18 H18C 110.0(7) . . ?
H18A C18 H18B 108.8(8) . . ?
H18A C18 H18C 109.4(8) . . ?
H18B C18 H18C 109.3(8) . . ?
Si2 C19 H19A 109.4(6) . . ?
Si2 C19 H19B 109.6(6) . . ?
Si2 C19 H19C 109.8(7) . . ?
H19A C19 H19B 109.0(9) . . ?
H19A C19 H19C 109.3(8) . . ?
H19B C19 H19C 109.8(8) . . ?
C20 N1 Si2 123.2(5) . . ?
C24 N1 Si2 120.9(5) . . ?
C24 N1 C20 115.8(6) . . ?
N1 C20 H20 118.1(7) . . ?
N1 C20 C21 124.3(7) . . ?
C21 C20 H20 117.5(7) . . ?
C20 C21 H21 119.8(7) . . ?
C20 C21 C22 119.8(7) . . ?
C22 C21 H21 120.4(7) . . ?
C23 C22 C21 115.2(6) . . ?
N2 C22 C21 122.2(6) . . ?
N2 C22 C23 122.6(7) . . ?
C22 C23 H23 119.7(7) . . ?
C24 C23 C22 120.8(6) . . ?
C24 C23 H23 119.5(7) . . ?
N1 C24 C23 124.0(6) . . ?
N1 C24 H24 118.2(6) . . ?
C23 C24 H24 117.8(7) . . ?
C22 N2 C25 120.3(6) . . ?
C22 N2 C26 121.4(6) . . ?
C25 N2 C26 118.2(6) . . ?
N2 C25 H25A 110.0(7) . . ?
N2 C25 H25B 109.2(8) . . ?
N2 C25 H25C 109.6(7) . . ?
H25A C25 H25B 109.5(8) . . ?
H25A C25 H25C 109.8(9) . . ?
H25B C25 H25C 108.7(8) . . ?
N2 C26 H26A 109.2(7) . . ?
N2 C26 H26B 109.7(7) . . ?
N2 C26 H26C 110.4(7) . . ?
H26A C26 H26B 108.4(7) . . ?
H26A C26 H26C 109.2(8) . . ?
H26B C26 H26C 109.9(7) . . ?
H27A C27 H27A 26.8(4) . 7_565 ?
H27A C27 H27B 109.5(8) 7_565 7_565 ?
H27A C27 H27B 109.5(8) . . ?
H27A C27 H27B 130.2(12) . 7_565 ?
H27A C27 H27C 109.4(11) 7_565 7_565 ?
H27A C27 H27C 109.4(11) . . ?
H27A C27 H27C 84.9(7) . 7_565 ?
H27B C27 H27A 130.2(12) . 7_565 ?
H27B C27 H27B 84.8(13) . 7_565 ?
H27B C27 H27C 109.4(15) . . ?
H27B C27 H27C 26.9(3) . 7_565 ?
H27B C27 H27C 109.4(15) 7_565 7_565 ?
H27C C27 H27A 84.9(7) . 7_565 ?
H27C C27 H27B 26.9(3) . 7_565 ?
H27C C27 H27C 130.2(17) . 7_565 ?
C28 C27 H27A 109.6(13) . 7_565 ?
C28 C27 H27A 109.6(13) . . ?
C28 C27 H27B 109.5(10) . . ?
C28 C27 H27B 109.5(10) . 7_565 ?
C28 C27 H27C 109.5(8) . . ?
C28 C27 H27C 109.5(8) . 7_565 ?
C29 C28 C27 116.8(11) . . ?
C33 C28 C27 122.7(11) . . ?
C33 C28 C29 120.5(10) . . ?
C28 C29 H29 120.0(12) . . ?
C30 C29 C28 119.2(11) . . ?
C30 C29 H29 120.8(13) . . ?
C29 C30 H30 118.8(15) . . ?
C31 C30 C29 120.8(12) . . ?
C31 C30 H30 120.4(13) . . ?
C30 C31 H31 119.8(14) . . ?
C30 C31 C32 119.5(11) . . ?
C32 C31 H31 120.6(14) . . ?
C31 C32 H32 120.1(13) . . ?
C31 C32 C33 121.0(12) . . ?
C33 C32 H32 118.9(14) . . ?
C28 C33 C32 118.9(11) . . ?
C28 C33 H33 120.3(12) . . ?
C32 C33 H33 120.8(13) . . ?
H34A C34 H34B 111.3(13) . . ?
H34A C34 H34C 107(2) . . ?
H34B C34 H34C 111.2(14) . . ?
C35 C34 H34A 107.9(13) . . ?
C35 C34 H34B 110.9(18) . . ?
C35 C34 H34C 108.0(13) . . ?
C36 C35 C34 120.9(7) 7 . ?
C36 C35 C34 120.9(7) . . ?
C36 C35 C36 118.1(14) 7 . ?
C35 C36 H36 120.9(12) . . ?
C35 C36 C37 120.2(10) . . ?
C37 C36 H36 119.0(12) . . ?
C36 C37 H37 121.1(15) . . ?
C38 C37 C36 120.5(12) . . ?
C38 C37 H37 118.4(14) . . ?
C37 C38 C37 120.4(17) 7 . ?
C37 C38 H38 119.8(9) . . ?
C37 C38 H38 119.8(9) 7 . ?
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 Si1 2.586(2) . ?
W1 Si2 2.4846(19) . ?
W1 C1 1.951(7) . ?
W1 C2 1.936(7) . ?
W1 C3 2.368(6) . ?
W1 C4 2.359(7) . ?
W1 C5 2.380(6) . ?
W1 C6 2.375(6) . ?
W1 C7 2.378(7) . ?
Si1 H1 1.35(11) . ?
Si1 C13 1.890(9) . ?
Si1 C14 1.941(8) . ?
Si2 C18 1.890(8) . ?
Si2 C19 1.888(8) . ?
Si2 N1 1.911(6) . ?
C1 O1 1.162(8) . ?
C2 O2 1.175(8) . ?
C3 C4 1.416(11) . ?
C3 C7 1.436(11) . ?
C3 C8 1.507(11) . ?
C4 C5 1.429(10) . ?
C4 C9 1.500(11) . ?
C5 C6 1.424(11) . ?
C5 C10 1.503(10) . ?
C6 C7 1.438(11) . ?
C6 C11 1.499(10) . ?
C7 C12 1.494(11) . ?
C8 H8A 0.978(10) . ?
C8 H8B 0.984(11) . ?
C8 H8C 0.982(9) . ?
C9 H9A 0.985(10) . ?
C9 H9B 0.984(8) . ?
C9 H9C 0.973(11) . ?
C10 H10A 0.986(8) . ?
C10 H10B 0.975(9) . ?
C10 H10C 0.978(10) . ?
C11 H11A 0.981(9) . ?
C11 H11B 0.975(9) . ?
C11 H11C 0.984(8) . ?
C12 H12A 0.988(8) . ?
C12 H12B 0.983(9) . ?
C12 H12C 0.977(10) . ?
C13 H13A 0.994(10) . ?
C13 H13B 0.976(11) . ?
C13 H13C 0.972(13) . ?
C14 C15 1.536(13) . ?
C14 C16 1.505(12) . ?
C14 C17 1.538(11) . ?
C15 H15A 0.968(12) . ?
C15 H15B 0.987(12) . ?
C15 H15C 0.983(9) . ?
C16 H16A 0.983(12) . ?
C16 H16B 0.970(11) . ?
C16 H16C 0.983(9) . ?
C17 H17A 0.978(10) . ?
C17 H17B 0.978(11) . ?
C17 H17C 0.993(11) . ?
C18 H18A 0.983(8) . ?
C18 H18B 0.985(10) . ?
C18 H18C 0.979(8) . ?
C19 H19A 0.985(9) . ?
C19 H19B 0.980(8) . ?
C19 H19C 0.976(8) . ?
N1 C20 1.358(9) . ?
N1 C24 1.348(9) . ?
C20 H20 0.949(7) . ?
C20 C21 1.369(10) . ?
C21 H21 0.958(7) . ?
C21 C22 1.422(10) . ?
C22 C23 1.411(10) . ?
C22 N2 1.342(9) . ?
C23 H23 0.954(7) . ?
C23 C24 1.364(10) . ?
C24 H24 0.958(7) . ?
N2 C25 1.455(10) . ?
N2 C26 1.456(10) . ?
C25 H25A 0.974(9) . ?
C25 H25B 0.986(8) . ?
C25 H25C 0.983(9) . ?
C26 H26A 0.991(8) . ?
C26 H26B 0.983(7) . ?
C26 H26C 0.973(8) . ?
C27 H27A 0.980(14) 7_565 ?
C27 H27A 0.980(14) . ?
C27 H27B 0.979(12) . ?
C27 H27B 0.979(12) 7_565 ?
C27 H27C 0.981(7) . ?
C27 H27C 0.981(7) 7_565 ?
C27 C28 1.529(17) . ?
C28 C29 1.399(16) . ?
C28 C33 1.372(17) . ?
C29 H29 0.940(11) . ?
C29 C30 1.379(17) . ?
C30 H30 0.950(13) . ?
C30 C31 1.37(2) . ?
C31 H31 0.949(12) . ?
C31 C32 1.374(19) . ?
C32 H32 0.943(13) . ?
C32 C33 1.394(17) . ?
C33 H33 0.950(12) . ?
C34 H34A 0.992(13) . ?
C34 H34B 0.95(2) . ?
C34 H34C 0.994(13) . ?
C34 C35 1.50(2) . ?
C35 C36 1.374(13) 7 ?
C35 C36 1.374(13) . ?
C36 H36 0.937(10) . ?
C36 C37 1.402(17) . ?
C37 H37 0.942(11) . ?
C37 C38 1.337(16) . ?
C38 H38 0.956(18) . ?
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
W1 C3 C4 C5 65.1(5) . . . . ?
W1 C3 C4 C9 -122.5(7) . . . . ?
W1 C3 C7 C6 -64.4(5) . . . . ?
W1 C3 C7 C12 124.0(7) . . . . ?
W1 C4 C5 C6 63.9(4) . . . . ?
W1 C4 C5 C10 -126.3(7) . . . . ?
W1 C5 C6 C7 64.1(5) . . . . ?
W1 C5 C6 C11 -121.4(7) . . . . ?
W1 C6 C7 C3 64.2(5) . . . . ?
W1 C6 C7 C12 -124.3(7) . . . . ?
Si2 N1 C20 C21 175.4(6) . . . . ?
Si2 N1 C24 C23 -177.3(6) . . . . ?
C3 C4 C5 W1 -64.9(5) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C3 C4 C5 C10 168.8(7) . . . . ?
C4 C3 C7 W1 63.9(5) . . . . ?
C4 C3 C7 C6 -0.5(7) . . . . ?
C4 C3 C7 C12 -172.1(7) . . . . ?
C4 C5 C6 W1 -63.4(4) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C4 C5 C6 C11 175.2(6) . . . . ?
C5 C6 C7 W1 -64.3(5) . . . . ?
C5 C6 C7 C3 -0.1(7) . . . . ?
C5 C6 C7 C12 171.4(7) . . . . ?
C7 C3 C4 W1 -64.2(5) . . . . ?
C7 C3 C4 C5 0.9(8) . . . . ?
C7 C3 C4 C9 173.3(7) . . . . ?
C8 C3 C4 W1 125.3(7) . . . . ?
C8 C3 C4 C5 -169.6(7) . . . . ?
C8 C3 C4 C9 2.7(11) . . . . ?
C8 C3 C7 W1 -126.1(7) . . . . ?
C8 C3 C7 C6 169.5(7) . . . . ?
C8 C3 C7 C12 -2.1(12) . . . . ?
C9 C4 C5 W1 122.9(7) . . . . ?
C9 C4 C5 C6 -173.2(7) . . . . ?
C9 C4 C5 C10 -3.4(11) . . . . ?
C10 C5 C6 W1 126.7(7) . . . . ?
C10 C5 C6 C7 -169.1(7) . . . . ?
C10 C5 C6 C11 5.3(11) . . . . ?
C11 C6 C7 W1 121.2(7) . . . . ?
C11 C6 C7 C3 -174.6(6) . . . . ?
C11 C6 C7 C12 -3.1(11) . . . . ?
N1 C20 C21 C22 1.2(12) . . . . ?
C20 N1 C24 C23 -1.5(11) . . . . ?
C20 C21 C22 C23 -0.1(10) . . . . ?
C20 C21 C22 N2 179.9(7) . . . . ?
C21 C22 C23 C24 -1.6(11) . . . . ?
C21 C22 N2 C25 3.4(10) . . . . ?
C21 C22 N2 C26 179.0(7) . . . . ?
C22 C23 C24 N1 2.5(12) . . . . ?
C23 C22 N2 C25 -176.6(7) . . . . ?
C23 C22 N2 C26 -1.0(10) . . . . ?
C24 N1 C20 C21 -0.4(11) . . . . ?
N2 C22 C23 C24 178.4(7) . . . . ?
C27 C28 C29 C30 180.000(3) . . . . ?
C27 C28 C33 C32 180.000(2) . . . . ?
C28 C29 C30 C31 0.000(4) . . . . ?
C29 C28 C33 C32 0.000(3) . . . . ?
C29 C30 C31 C32 0.000(4) . . . . ?
C30 C31 C32 C33 0.000(3) . . . . ?
C31 C32 C33 C28 0.000(3) . . . . ?
C33 C28 C29 C30 0.000(4) . . . . ?
C34 C35 C36 C37 179.0(14) . . . . ?
C35 C36 C37 C38 0.1(19) . . . . ?
C36 C35 C36 C37 -2.3(19) 7 . . . ?
C36 C37 C38 C37 2(3) . . . 7 ?
