#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:31:55 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716221.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_7716221
loop_
_publ_author_name
'Liu, Chenghuan'
'Schmidtmann, Marc'
'Müller, Thomas'
_publ_section_title
;
 A Bis(silylene)silole - synthesis, properties and reactivity.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10446
_journal_page_last               10452
_journal_paper_doi               10.1039/d4dt01112k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_structural
'SiC4(C6H5)(Si(CH3)3)2(Si(C15H23N2)(C12H17N))2 *2C6D6'
_chemical_formula_sum            'C88 H108 D12 N6 Si5'
_chemical_formula_weight         1414.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-04-05 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0856(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3959(4)
_cell_length_b                   15.5019(6)
_cell_length_c                   21.2307(8)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.96
_cell_measurement_theta_min      2.35
_cell_volume                     4028.5(3)
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            221628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_min         1.314
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         17685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+1.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15833
_reflns_number_total             17685
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01112k3.cif
_cod_data_source_block           lch0119
_cod_depositor_comments
'Adding full bibliography for 7716218--7716222.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7716221
_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_min   0.981
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Si1 Si 0.500000 0.30317(2) 0.250000 0.00949(5) Uani 1 2 d S T P . .
Si2 Si 0.75803(2) 0.36808(2) 0.30770(2) 0.01296(4) Uani 1 1 d . . . . .
Si3 Si 0.49438(2) 0.23100(2) 0.35232(2) 0.01059(4) Uani 1 1 d . . . . .
N1 N 0.40128(5) 0.29512(4) 0.39801(3) 0.01172(9) Uani 1 1 d . . . . .
N2 N 0.37203(5) 0.16677(4) 0.35989(3) 0.01270(10) Uani 1 1 d . . . . .
N3 N 0.60818(5) 0.19182(4) 0.38614(3) 0.01459(10) Uani 1 1 d . . . . .
C1 C 0.61056(5) 0.38755(4) 0.27271(3) 0.01064(10) Uani 1 1 d . . . . .
C2 C 0.55989(5) 0.46602(4) 0.26294(3) 0.01030(10) Uani 1 1 d . . . . .
C3 C 0.61681(5) 0.55078(4) 0.27626(3) 0.01193(10) Uani 1 1 d . . . . .
C4 C 0.65959(6) 0.57544(5) 0.33848(3) 0.01592(12) Uani 1 1 d . . . . .
H4 H 0.651736 0.538197 0.372999 0.019 Uiso 1 1 calc R U . . .
C5 C 0.71367(7) 0.65403(5) 0.35058(4) 0.02024(14) Uani 1 1 d . . . . .
H5 H 0.742213 0.669996 0.393159 0.024 Uiso 1 1 calc R U . . .
C6 C 0.72590(7) 0.70899(5) 0.30054(4) 0.02183(15) Uani 1 1 d . . . . .
H6 H 0.763304 0.762300 0.308680 0.026 Uiso 1 1 calc R U . . .
C7 C 0.68299(7) 0.68543(5) 0.23843(4) 0.02123(14) Uani 1 1 d . . . . .
H7 H 0.691083 0.722834 0.204039 0.025 Uiso 1 1 calc R U . . .
C8 C 0.62829(6) 0.60736(5) 0.22640(3) 0.01632(12) Uani 1 1 d . . . . .
H8 H 0.598383 0.592293 0.183846 0.020 Uiso 1 1 calc R U . . .
C9 C 0.78937(7) 0.25671(6) 0.28143(4) 0.02150(15) Uani 1 1 d . . . . .
H9A H 0.763019 0.214195 0.309599 0.032 Uiso 1 1 calc R U . . .
H9B H 0.868488 0.250325 0.283428 0.032 Uiso 1 1 calc R U . . .
H9C H 0.752984 0.247371 0.237529 0.032 Uiso 1 1 calc R U . . .
C10 C 0.77855(6) 0.37116(5) 0.39688(3) 0.01666(12) Uani 1 1 d . . . . .
H10A H 0.766409 0.429996 0.411134 0.025 Uiso 1 1 calc R U . . .
H10B H 0.853332 0.353229 0.413803 0.025 Uiso 1 1 calc R U . . .
H10C H 0.726670 0.331880 0.412426 0.025 Uiso 1 1 calc R U . . .
C11 C 0.85842(6) 0.44575(7) 0.28141(4) 0.02322(16) Uani 1 1 d . . . . .
H11A H 0.859382 0.438509 0.235648 0.035 Uiso 1 1 calc R U . . .
H11B H 0.931468 0.434327 0.305106 0.035 Uiso 1 1 calc R U . . .
H11C H 0.836794 0.504947 0.289771 0.035 Uiso 1 1 calc R U . . .
C12 C 0.33208(6) 0.22848(4) 0.39408(3) 0.01206(10) Uani 1 1 d . . . . .
C13 C 0.22917(6) 0.22241(5) 0.42186(3) 0.01370(11) Uani 1 1 d . . . . .
C14 C 0.12828(6) 0.23276(6) 0.38292(4) 0.01943(13) Uani 1 1 d . . . . .
H14 H 0.125174 0.245208 0.338859 0.023 Uiso 1 1 calc R U . . .
C15 C 0.03236(7) 0.22485(6) 0.40858(4) 0.02365(15) Uani 1 1 d . . . . .
H15 H -0.036182 0.231545 0.381845 0.028 Uiso 1 1 calc R U . . .
C16 C 0.03592(7) 0.20723(6) 0.47305(5) 0.02272(15) Uani 1 1 d . . . . .
H16 H -0.029887 0.202402 0.490445 0.027 Uiso 1 1 calc R U . . .
C17 C 0.13617(7) 0.19670(5) 0.51190(4) 0.01971(13) Uani 1 1 d . . . . .
H17 H 0.138862 0.184510 0.555969 0.024 Uiso 1 1 calc R U . . .
C18 C 0.23301(6) 0.20395(5) 0.48655(4) 0.01602(12) Uani 1 1 d . . . . .
H18 H 0.301413 0.196335 0.513251 0.019 Uiso 1 1 calc R U . . .
C19 C 0.38247(6) 0.38506(4) 0.41842(3) 0.01198(10) Uani 1 1 d . . . . .
C20 C 0.48636(6) 0.43490(5) 0.41238(3) 0.01455(11) Uani 1 1 d . . . . .
H20A H 0.547762 0.410642 0.441780 0.022 Uiso 1 1 calc R U . . .
H20B H 0.476763 0.495675 0.422934 0.022 Uiso 1 1 calc R U . . .
H20C H 0.501339 0.430429 0.368530 0.022 Uiso 1 1 calc R U . . .
C21 C 0.36370(6) 0.38977(5) 0.48803(3) 0.01593(12) Uani 1 1 d . . . . .
H21A H 0.296377 0.358900 0.492600 0.024 Uiso 1 1 calc R U . . .
H21B H 0.357150 0.450259 0.500299 0.024 Uiso 1 1 calc R U . . .
H21C H 0.425569 0.363166 0.515660 0.024 Uiso 1 1 calc R U . . .
C22 C 0.28580(6) 0.42513(5) 0.37457(3) 0.01539(12) Uani 1 1 d . . . . .
H22A H 0.300357 0.424663 0.330525 0.023 Uiso 1 1 calc R U . . .
H22B H 0.275496 0.484726 0.387841 0.023 Uiso 1 1 calc R U . . .
H22C H 0.219565 0.391714 0.377237 0.023 Uiso 1 1 calc R U . . .
C23 C 0.35283(6) 0.07213(4) 0.36156(3) 0.01479(11) Uani 1 1 d . . . . .
C24 C 0.41148(7) 0.03475(5) 0.30970(4) 0.01934(13) Uani 1 1 d . . . . .
H24A H 0.405593 -0.028296 0.309774 0.029 Uiso 1 1 calc R U . . .
H24B H 0.488682 0.051407 0.317979 0.029 Uiso 1 1 calc R U . . .
H24C H 0.377806 0.057125 0.268032 0.029 Uiso 1 1 calc R U . . .
C25 C 0.23120(7) 0.04966(5) 0.34614(4) 0.01992(14) Uani 1 1 d . . . . .
H25A H 0.198172 0.080878 0.307762 0.030 Uiso 1 1 calc R U . . .
H25B H 0.194732 0.066293 0.382040 0.030 Uiso 1 1 calc R U . . .
H25C H 0.222862 -0.012556 0.338761 0.030 Uiso 1 1 calc R U . . .
C26 C 0.40247(7) 0.03723(5) 0.42731(4) 0.01933(13) Uani 1 1 d . . . . .
H26A H 0.363193 0.061469 0.459812 0.029 Uiso 1 1 calc R U . . .
H26B H 0.479661 0.053705 0.436774 0.029 Uiso 1 1 calc R U . . .
H26C H 0.396302 -0.025791 0.427396 0.029 Uiso 1 1 calc R U . . .
C27 C 0.68042(6) 0.15601(4) 0.43514(3) 0.01289(11) Uani 1 1 d . . . . .
C28 C 0.74785(6) 0.08446(5) 0.42340(3) 0.01525(11) Uani 1 1 d . . . . .
C29 C 0.82565(6) 0.05103(5) 0.47200(4) 0.01679(12) Uani 1 1 d . . . . .
H29 H 0.869364 0.003739 0.462806 0.020 Uiso 1 1 calc R U . . .
C30 C 0.84110(6) 0.08472(5) 0.53326(4) 0.01704(12) Uani 1 1 d . . . . .
H30 H 0.895704 0.062209 0.565521 0.020 Uiso 1 1 calc R U . . .
C31 C 0.77445(6) 0.15225(5) 0.54602(3) 0.01606(12) Uani 1 1 d . . . . .
H31 H 0.783274 0.175260 0.587989 0.019 Uiso 1 1 calc R U . . .
C32 C 0.69465(6) 0.18767(5) 0.49921(3) 0.01359(11) Uani 1 1 d . . . . .
C33 C 0.73225(7) 0.03880(5) 0.35955(4) 0.02062(14) Uani 1 1 d . . . . .
H33 H 0.683544 0.075294 0.328231 0.025 Uiso 1 1 calc R U . . .
C34 C 0.83938(9) 0.02462(7) 0.33364(5) 0.0311(2) Uani 1 1 d . . . . .
H34A H 0.888761 -0.010712 0.363780 0.047 Uiso 1 1 calc R U . . .
H34B H 0.873712 0.080487 0.328153 0.047 Uiso 1 1 calc R U . . .
H34C H 0.824226 -0.004992 0.292408 0.047 Uiso 1 1 calc R U . . .
C35 C 0.67534(9) -0.04881(6) 0.36452(5) 0.0299(2) Uani 1 1 d . . . . .
H35A H 0.655921 -0.073814 0.321842 0.045 Uiso 1 1 calc R U . . .
H35B H 0.608989 -0.040370 0.383495 0.045 Uiso 1 1 calc R U . . .
H35C H 0.724924 -0.087938 0.391393 0.045 Uiso 1 1 calc R U . . .
C36 C 0.62081(6) 0.25608(5) 0.52070(3) 0.01561(12) Uani 1 1 d . . . . .
H36 H 0.572180 0.278285 0.482019 0.019 Uiso 1 1 calc R U . . .
C37 C 0.68424(8) 0.33290(5) 0.55377(4) 0.02124(14) Uani 1 1 d . . . . .
H37A H 0.729453 0.313307 0.593249 0.032 Uiso 1 1 calc R U . . .
H37B H 0.632648 0.376768 0.563838 0.032 Uiso 1 1 calc R U . . .
H37C H 0.731142 0.357672 0.525349 0.032 Uiso 1 1 calc R U . . .
C38 C 0.54791(7) 0.21541(6) 0.56508(4) 0.02061(14) Uani 1 1 d . . . . .
H38A H 0.502172 0.170466 0.541930 0.031 Uiso 1 1 calc R U . . .
H38B H 0.501208 0.259986 0.579378 0.031 Uiso 1 1 calc R U . . .
H38C H 0.593959 0.189889 0.602165 0.031 Uiso 1 1 calc R U . . .
C39 C 0.93467(8) 0.56482(7) 0.51823(5) 0.02815(18) Uani 1 1 d . . . . .
D39 D 0.889733 0.609297 0.530710 0.034 Uiso 1 1 calc R U . . .
C40 C 0.95469(8) 0.49152(7) 0.55533(5) 0.02785(17) Uani 1 1 d . . . . .
D40 D 0.923724 0.485750 0.593292 0.033 Uiso 1 1 calc R U . . .
C41 C 1.02014(8) 0.42632(7) 0.53706(5) 0.02973(18) Uani 1 1 d . . . . .
D41 D 1.033849 0.375812 0.562401 0.036 Uiso 1 1 calc R U . . .
C42 C 0.98539(11) 0.32929(10) 0.71789(7) 0.0474(3) Uani 1 1 d . . . . .
D42 D 0.974968 0.382601 0.695687 0.057 Uiso 1 1 calc R U . . .
C43 C 0.97075(11) 0.25389(12) 0.68469(7) 0.0515(4) Uani 1 1 d . . . . .
D43 D 0.950695 0.254794 0.639621 0.062 Uiso 1 1 calc R U . . .
C44 C 0.98514(13) 0.17594(11) 0.71673(10) 0.0665(5) Uani 1 1 d . . . . .
D44 D 0.975017 0.123086 0.693920 0.080 Uiso 1 1 calc R U . . .
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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 Si1 C1 93.03(4) 2_655 . ?
C1 Si1 Si3 102.08(2) 2_655 2_655 ?
C1 Si1 Si3 114.71(2) . 2_655 ?
C1 Si1 Si3 114.72(2) 2_655 . ?
C1 Si1 Si3 102.079(19) . . ?
Si3 Si1 Si3 125.763(14) 2_655 . ?
C10 Si2 C9 108.87(4) . . ?
C10 Si2 C11 107.08(4) . . ?
C9 Si2 C11 108.90(4) . . ?
C10 Si2 C1 111.28(3) . . ?
C9 Si2 C1 105.30(3) . . ?
C11 Si2 C1 115.26(3) . . ?
N3 Si3 N2 115.83(3) . . ?
N3 Si3 N1 122.23(3) . . ?
N2 Si3 N1 70.35(3) . . ?
N3 Si3 C12 125.32(3) . . ?
N2 Si3 C12 35.24(2) . . ?
N1 Si3 C12 35.13(2) . . ?
N3 Si3 Si1 115.12(3) . . ?
N2 Si3 Si1 117.54(2) . . ?
N1 Si3 Si1 108.53(2) . . ?
C12 Si3 Si1 119.522(18) . . ?
C12 N1 C19 127.82(6) . . ?
C12 N1 Si3 89.97(4) . . ?
C19 N1 Si3 140.66(5) . . ?
C12 N2 C23 128.02(6) . . ?
C12 N2 Si3 92.36(4) . . ?
C23 N2 Si3 132.23(5) . . ?
C27 N3 Si3 156.16(6) . . ?
C2 C1 Si2 126.49(5) . . ?
C2 C1 Si1 106.12(5) . . ?
Si2 C1 Si1 127.23(4) . . ?
C1 C2 C3 124.03(6) . . ?
C1 C2 C2 117.34(4) . 2_655 ?
C3 C2 C2 118.63(4) . 2_655 ?
C4 C3 C8 118.37(6) . . ?
C4 C3 C2 121.06(6) . . ?
C8 C3 C2 120.57(6) . . ?
C5 C4 C3 120.86(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.15(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.52(7) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 120.33(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 120.75(7) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 N2 107.25(6) . . ?
N1 C12 C13 127.22(6) . . ?
N2 C12 C13 125.53(6) . . ?
N1 C12 Si3 54.91(3) . . ?
N2 C12 Si3 52.40(3) . . ?
C13 C12 Si3 177.19(5) . . ?
C14 C13 C18 119.64(7) . . ?
C14 C13 C12 120.09(6) . . ?
C18 C13 C12 120.25(6) . . ?
C15 C14 C13 120.01(7) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.50(8) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 119.63(7) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 120.35(7) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 119.87(7) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
N1 C19 C20 106.07(5) . . ?
N1 C19 C22 110.31(5) . . ?
C20 C19 C22 109.52(6) . . ?
N1 C19 C21 112.30(5) . . ?
C20 C19 C21 108.40(6) . . ?
C22 C19 C21 110.11(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 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 . . ?
N2 C23 C24 105.13(6) . . ?
N2 C23 C25 112.02(6) . . ?
C24 C23 C25 108.93(6) . . ?
N2 C23 C26 109.10(6) . . ?
C24 C23 C26 110.77(6) . . ?
C25 C23 C26 110.77(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C32 123.20(6) . . ?
N3 C27 C28 120.50(6) . . ?
C32 C27 C28 116.29(6) . . ?
C29 C28 C27 120.81(7) . . ?
C29 C28 C33 117.63(7) . . ?
C27 C28 C33 121.44(6) . . ?
C30 C29 C28 122.04(7) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 117.98(7) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C30 C31 C32 122.27(7) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C31 C32 C27 120.53(7) . . ?
C31 C32 C36 116.95(6) . . ?
C27 C32 C36 122.41(6) . . ?
C28 C33 C34 113.16(7) . . ?
C28 C33 C35 110.22(7) . . ?
C34 C33 C35 109.29(8) . . ?
C28 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C35 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 112.96(7) . . ?
C32 C36 C38 109.75(6) . . ?
C37 C36 C38 110.22(6) . . ?
C32 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C41 120.28(9) . 3_766 ?
C40 C39 D39 119.9 . . ?
C41 C39 D39 119.9 3_766 . ?
C39 C40 C41 119.94(9) . . ?
C39 C40 D40 120.0 . . ?
C41 C40 D40 120.0 . . ?
C39 C41 C40 119.79(10) 3_766 . ?
C39 C41 D41 120.1 3_766 . ?
C40 C41 D41 120.1 . . ?
C42 C42 C43 120.90(10) 2_756 . ?
C42 C42 D42 119.6 2_756 . ?
C43 C42 D42 119.6 . . ?
C42 C43 C44 119.90(15) . . ?
C42 C43 D43 120.0 . . ?
C44 C43 D43 120.0 . . ?
C43 C44 C44 119.20(10) . 2_756 ?
C43 C44 D44 120.4 . . ?
C44 C44 D44 120.4 2_756 . ?
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
Si1 C1 1.9008(7) 2_655 ?
Si1 C1 1.9008(7) . ?
Si1 Si3 2.4542(2) 2_655 ?
Si1 Si3 2.4542(2) . ?
Si2 C10 1.8708(7) . ?
Si2 C9 1.8736(9) . ?
Si2 C11 1.8787(9) . ?
Si2 C1 1.8856(7) . ?
Si3 N3 1.5983(6) . ?
Si3 N2 1.8424(6) . ?
Si3 N1 1.9011(6) . ?
Si3 C12 2.3235(7) . ?
N1 C12 1.3369(9) . ?
N1 C19 1.4892(9) . ?
N2 C12 1.3420(9) . ?
N2 C23 1.4877(9) . ?
N3 C27 1.3777(9) . ?
C1 C2 1.3697(9) . ?
C2 C3 1.4971(9) . ?
C2 C2 1.4996(13) 2_655 ?
C3 C4 1.3967(10) . ?
C3 C8 1.3992(10) . ?
C4 C5 1.3948(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.3887(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.3906(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.3909(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.4905(10) . ?
C13 C14 1.3953(11) . ?
C13 C18 1.3962(10) . ?
C14 C15 1.3892(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.3896(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.3884(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.3954(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.5246(10) . ?
C19 C22 1.5284(10) . ?
C19 C21 1.5337(10) . ?
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 C24 1.5263(11) . ?
C23 C25 1.5317(11) . ?
C23 C26 1.5325(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C32 1.4306(10) . ?
C27 C28 1.4341(10) . ?
C28 C29 1.3961(10) . ?
C28 C33 1.5143(11) . ?
C29 C30 1.3865(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.3866(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.3988(10) . ?
C31 H31 0.9500 . ?
C32 C36 1.5175(10) . ?
C33 C34 1.5314(13) . ?
C33 C35 1.5417(14) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5345(11) . ?
C36 C38 1.5396(11) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.3826(15) . ?
C39 C41 1.3850(14) 3_766 ?
C39 D39 0.9500 . ?
C40 C41 1.3891(14) . ?
C40 D40 0.9500 . ?
C41 D41 0.9500 . ?
C42 C42 1.355(3) 2_756 ?
C42 C43 1.362(2) . ?
C42 D42 0.9500 . ?
C43 C44 1.384(3) . ?
C43 D43 0.9500 . ?
C44 C44 1.403(4) 2_756 ?
C44 D44 0.9500 . ?
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
N3 Si3 N2 C12 115.34(5) . . . . ?
N1 Si3 N2 C12 -1.80(4) . . . . ?
Si1 Si3 N2 C12 -103.00(4) . . . . ?
N3 Si3 N2 C23 -35.11(7) . . . . ?
N1 Si3 N2 C23 -152.26(7) . . . . ?
C12 Si3 N2 C23 -150.45(9) . . . . ?
Si1 Si3 N2 C23 106.54(6) . . . . ?
N2 Si3 N3 C27 -49.49(15) . . . . ?
N1 Si3 N3 C27 32.65(15) . . . . ?
C12 Si3 N3 C27 -9.76(15) . . . . ?
Si1 Si3 N3 C27 167.92(13) . . . . ?
C10 Si2 C1 C2 82.36(6) . . . . ?
C9 Si2 C1 C2 -159.84(6) . . . . ?
C11 Si2 C1 C2 -39.80(7) . . . . ?
C10 Si2 C1 Si1 -92.48(5) . . . . ?
C9 Si2 C1 Si1 25.32(5) . . . . ?
C11 Si2 C1 Si1 145.36(5) . . . . ?
Si2 C1 C2 C3 2.93(9) . . . . ?
Si1 C1 C2 C3 178.65(5) . . . . ?
Si2 C1 C2 C2 -177.33(6) . . . 2_655 ?
Si1 C1 C2 C2 -1.60(8) . . . 2_655 ?
C1 C2 C3 C4 -66.29(9) . . . . ?
C2 C2 C3 C4 113.97(9) 2_655 . . . ?
C1 C2 C3 C8 113.78(8) . . . . ?
C2 C2 C3 C8 -65.97(10) 2_655 . . . ?
C8 C3 C4 C5 -0.82(11) . . . . ?
C2 C3 C4 C5 179.25(7) . . . . ?
C3 C4 C5 C6 -0.13(13) . . . . ?
C4 C5 C6 C7 0.58(14) . . . . ?
C5 C6 C7 C8 -0.06(14) . . . . ?
C6 C7 C8 C3 -0.91(13) . . . . ?
C4 C3 C8 C7 1.33(11) . . . . ?
C2 C3 C8 C7 -178.73(7) . . . . ?
C19 N1 C12 N2 165.68(6) . . . . ?
Si3 N1 C12 N2 -2.45(5) . . . . ?
C19 N1 C12 C13 -14.14(11) . . . . ?
Si3 N1 C12 C13 177.73(6) . . . . ?
C19 N1 C12 Si3 168.13(8) . . . . ?
C23 N2 C12 N1 154.91(7) . . . . ?
Si3 N2 C12 N1 2.53(5) . . . . ?
C23 N2 C12 C13 -25.26(11) . . . . ?
Si3 N2 C12 C13 -177.65(6) . . . . ?
C23 N2 C12 Si3 152.39(8) . . . . ?
N1 C12 C13 C14 102.67(9) . . . . ?
N2 C12 C13 C14 -77.11(10) . . . . ?
N1 C12 C13 C18 -79.14(10) . . . . ?
N2 C12 C13 C18 101.07(9) . . . . ?
C18 C13 C14 C15 0.13(12) . . . . ?
C12 C13 C14 C15 178.33(8) . . . . ?
C13 C14 C15 C16 0.44(14) . . . . ?
C14 C15 C16 C17 -0.58(14) . . . . ?
C15 C16 C17 C18 0.15(13) . . . . ?
C16 C17 C18 C13 0.40(12) . . . . ?
C14 C13 C18 C17 -0.54(11) . . . . ?
C12 C13 C18 C17 -178.74(7) . . . . ?
C12 N1 C19 C20 -178.53(6) . . . . ?
Si3 N1 C19 C20 -17.47(9) . . . . ?
C12 N1 C19 C22 -60.01(8) . . . . ?
Si3 N1 C19 C22 101.05(8) . . . . ?
C12 N1 C19 C21 63.23(9) . . . . ?
Si3 N1 C19 C21 -135.71(6) . . . . ?
C12 N2 C23 C24 176.04(7) . . . . ?
Si3 N2 C23 C24 -42.68(8) . . . . ?
C12 N2 C23 C25 57.89(9) . . . . ?
Si3 N2 C23 C25 -160.83(5) . . . . ?
C12 N2 C23 C26 -65.12(9) . . . . ?
Si3 N2 C23 C26 76.17(8) . . . . ?
Si3 N3 C27 C32 -45.62(17) . . . . ?
Si3 N3 C27 C28 135.62(12) . . . . ?
N3 C27 C28 C29 176.29(7) . . . . ?
C32 C27 C28 C29 -2.56(10) . . . . ?
N3 C27 C28 C33 -7.90(11) . . . . ?
C32 C27 C28 C33 173.25(7) . . . . ?
C27 C28 C29 C30 0.22(12) . . . . ?
C33 C28 C29 C30 -175.74(7) . . . . ?
C28 C29 C30 C31 1.66(11) . . . . ?
C29 C30 C31 C32 -1.11(11) . . . . ?
C30 C31 C32 C27 -1.33(11) . . . . ?
C30 C31 C32 C36 174.92(7) . . . . ?
N3 C27 C32 C31 -175.73(7) . . . . ?
C28 C27 C32 C31 3.08(10) . . . . ?
N3 C27 C32 C36 8.23(11) . . . . ?
C28 C27 C32 C36 -172.95(7) . . . . ?
C29 C28 C33 C34 -51.50(10) . . . . ?
C27 C28 C33 C34 132.57(8) . . . . ?
C29 C28 C33 C35 71.22(9) . . . . ?
C27 C28 C33 C35 -104.72(8) . . . . ?
C31 C32 C36 C37 56.67(9) . . . . ?
C27 C32 C36 C37 -127.16(7) . . . . ?
C31 C32 C36 C38 -66.76(8) . . . . ?
C27 C32 C36 C38 109.41(8) . . . . ?
C41 C39 C40 C41 -0.18(17) 3_766 . . . ?
C39 C40 C41 C39 0.19(17) . . . 3_766 ?
C42 C42 C43 C44 0.4(3) 2_756 . . . ?
C42 C43 C44 C44 -0.1(3) . . . 2_756 ?
