#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:31:55 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716220.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_7716220
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)2(Si(CH3)3)2(SiC15H23N2)2 *1.5O(C2H5)2'
_chemical_formula_sum            'C58 H89 N4 O1.5 Si5'
_chemical_formula_weight         1006.78
_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   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                112.2626(12)
_cell_angle_beta                 90.2282(11)
_cell_angle_gamma                95.8902(11)
_cell_formula_units_Z            2
_cell_length_a                   13.1877(4)
_cell_length_b                   15.3176(5)
_cell_length_c                   16.4228(5)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.24
_cell_volume                     3050.66(17)
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            178979
_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         30.032
_diffrn_reflns_theta_min         1.341
_diffrn_source                   'I\mS microfocus'
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_description       plate
_exptl_crystal_F_000             1094
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         17852
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0503
_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)+(0.0400P)²+2.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1158
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15467
_reflns_number_total             17852
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01112k3.cif
_cod_data_source_block           lch0705
_cod_depositor_comments
'Adding full bibliography for 7716218--7716222.cif.'
_cod_original_cell_volume        3050.65(17)
_cod_original_formula_sum        'C58 H89 N4 O1.50 Si5'
_cod_database_code               7716220
_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   0.977
_shelx_estimated_absorpt_t_max   0.995
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
Si1 Si 0.33518(3) 0.28886(3) 0.21347(2) 0.01317(7) Uani 1 1 d . . . . .
Si2 Si 0.30196(3) 0.35557(3) 0.04172(2) 0.01546(8) Uani 1 1 d . . . . .
Si3 Si 0.21191(3) 0.24529(3) 0.37772(3) 0.01610(8) Uani 1 1 d . . . . .
Si4 Si 0.41046(3) 0.14464(3) 0.12306(3) 0.01579(8) Uani 1 1 d . . . . .
Si5 Si 0.46949(3) 0.40310(3) 0.31375(3) 0.01769(8) Uani 1 1 d . . . . .
N1 N 0.30353(9) 0.04675(8) 0.09834(8) 0.0181(2) Uani 1 1 d . . . . .
N2 N 0.42553(9) 0.07425(8) 0.19418(8) 0.0165(2) Uani 1 1 d . . . . .
N3 N 0.54974(9) 0.46024(8) 0.24886(8) 0.0164(2) Uani 1 1 d . . . . .
N4 N 0.43318(10) 0.52391(9) 0.33378(8) 0.0204(2) Uani 1 1 d . . . . .
C1 C 0.25819(10) 0.32637(10) 0.13738(9) 0.0149(2) Uani 1 1 d . . . . .
C2 C 0.16084(10) 0.33086(10) 0.16679(9) 0.0150(2) Uani 1 1 d . . . . .
C3 C 0.14076(10) 0.30603(9) 0.24421(9) 0.0147(2) Uani 1 1 d . . . . .
C4 C 0.22079(10) 0.28068(10) 0.28071(9) 0.0148(2) Uani 1 1 d . . . . .
C5 C 0.07502(11) 0.35758(11) 0.12408(10) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.06271(14) 0.45230(13) 0.14345(11) 0.0285(3) Uani 1 1 d . . . . .
H6 H 0.107471 0.500849 0.185985 0.034 Uiso 1 1 calc R U . . .
C7 C -0.01524(15) 0.47663(15) 0.10066(12) 0.0352(4) Uani 1 1 d . . . . .
H7 H -0.023492 0.541520 0.114560 0.042 Uiso 1 1 calc R U . . .
C8 C -0.08029(13) 0.40627(16) 0.03814(13) 0.0348(4) Uani 1 1 d . . . . .
H8 H -0.132299 0.422815 0.008272 0.042 Uiso 1 1 calc R U . . .
C9 C -0.06940(13) 0.31197(16) 0.01931(14) 0.0373(4) Uani 1 1 d . . . . .
H9 H -0.114260 0.263635 -0.023338 0.045 Uiso 1 1 calc R U . . .
C10 C 0.00703(12) 0.28752(13) 0.06257(13) 0.0306(4) Uani 1 1 d . . . . .
H10 H 0.013047 0.222493 0.050143 0.037 Uiso 1 1 calc R U . . .
C11 C 0.03601(10) 0.31113(11) 0.27970(9) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.00944(12) 0.39451(12) 0.34333(11) 0.0262(3) Uani 1 1 d . . . . .
H12 H 0.057529 0.449688 0.363088 0.031 Uiso 1 1 calc R U . . .
C13 C -0.08678(13) 0.39843(13) 0.37865(12) 0.0313(4) Uani 1 1 d . . . . .
H13 H -0.103385 0.455870 0.422588 0.038 Uiso 1 1 calc R U . . .
C14 C -0.15795(12) 0.31923(14) 0.35004(12) 0.0300(4) Uani 1 1 d . . . . .
H14 H -0.223188 0.321617 0.374622 0.036 Uiso 1 1 calc R U . . .
C15 C -0.13346(13) 0.23657(15) 0.28541(14) 0.0374(4) Uani 1 1 d . . . . .
H15 H -0.182495 0.182109 0.264494 0.045 Uiso 1 1 calc R U . . .
C16 C -0.03693(12) 0.23271(13) 0.25067(12) 0.0315(4) Uani 1 1 d . . . . .
H16 H -0.020892 0.175309 0.206315 0.038 Uiso 1 1 calc R U . . .
C17 C 0.41732(13) 0.29565(13) -0.00308(11) 0.0279(3) Uani 1 1 d . . . . .
H17A H 0.467853 0.308537 0.045137 0.042 Uiso 1 1 calc R U . . .
H17B H 0.446659 0.319909 -0.046159 0.042 Uiso 1 1 calc R U . . .
H17C H 0.398024 0.227026 -0.031733 0.042 Uiso 1 1 calc R U . . .
C18 C 0.34015(16) 0.48621(12) 0.08218(11) 0.0323(4) Uani 1 1 d . . . . .
H18A H 0.278908 0.519455 0.092530 0.048 Uiso 1 1 calc R U . . .
H18B H 0.380146 0.500981 0.037944 0.048 Uiso 1 1 calc R U . . .
H18C H 0.381441 0.506792 0.137319 0.048 Uiso 1 1 calc R U . . .
C19 C 0.20689(13) 0.31971(14) -0.05321(11) 0.0295(4) Uani 1 1 d . . . . .
H19A H 0.179785 0.253014 -0.069446 0.044 Uiso 1 1 calc R U . . .
H19B H 0.240171 0.327760 -0.103551 0.044 Uiso 1 1 calc R U . . .
H19C H 0.150909 0.359560 -0.036370 0.044 Uiso 1 1 calc R U . . .
C20 C 0.33989(12) 0.21551(13) 0.39807(11) 0.0261(3) Uani 1 1 d . . . . .
H20A H 0.361427 0.167389 0.344062 0.039 Uiso 1 1 calc R U . . .
H20B H 0.336931 0.190682 0.445034 0.039 Uiso 1 1 calc R U . . .
H20C H 0.388970 0.272730 0.415885 0.039 Uiso 1 1 calc R U . . .
C21 C 0.17416(13) 0.33965(12) 0.48121(10) 0.0260(3) Uani 1 1 d . . . . .
H21A H 0.224992 0.395564 0.498110 0.039 Uiso 1 1 calc R U . . .
H21B H 0.170485 0.315423 0.528574 0.039 Uiso 1 1 calc R U . . .
H21C H 0.107293 0.357275 0.471027 0.039 Uiso 1 1 calc R U . . .
C22 C 0.11762(14) 0.13762(13) 0.35675(12) 0.0309(4) Uani 1 1 d . . . . .
H22A H 0.048106 0.155263 0.358102 0.046 Uiso 1 1 calc R U . . .
H22B H 0.127601 0.112219 0.402363 0.046 Uiso 1 1 calc R U . . .
H22C H 0.127972 0.089206 0.298840 0.046 Uiso 1 1 calc R U . . .
C23 C 0.34709(10) 0.00974(10) 0.14954(9) 0.0169(3) Uani 1 1 d . . . . .
C24 C 0.31791(11) -0.08463(10) 0.15444(10) 0.0188(3) Uani 1 1 d . . . . .
C25 C 0.35114(11) -0.16713(10) 0.09299(10) 0.0211(3) Uani 1 1 d . . . . .
H25 H 0.392453 -0.163720 0.046805 0.025 Uiso 1 1 calc R U . . .
C26 C 0.32351(12) -0.25407(11) 0.09976(11) 0.0242(3) Uani 1 1 d . . . . .
H26 H 0.346389 -0.310060 0.058307 0.029 Uiso 1 1 calc R U . . .
C27 C 0.26262(13) -0.25944(11) 0.16683(11) 0.0258(3) Uani 1 1 d . . . . .
H27 H 0.243580 -0.319160 0.170828 0.031 Uiso 1 1 calc R U . . .
C28 C 0.22942(13) -0.17786(12) 0.22812(11) 0.0266(3) Uani 1 1 d . . . . .
H28 H 0.187654 -0.181619 0.273941 0.032 Uiso 1 1 calc R U . . .
C29 C 0.25766(12) -0.09079(11) 0.22200(11) 0.0238(3) Uani 1 1 d . . . . .
H29 H 0.235696 -0.034840 0.264302 0.029 Uiso 1 1 calc R U . . .
C30 C 0.20948(11) 0.01228(11) 0.04098(10) 0.0202(3) Uani 1 1 d . . . . .
C31 C 0.20125(12) 0.08224(11) -0.00391(11) 0.0255(3) Uani 1 1 d . . . . .
H31A H 0.262144 0.084268 -0.037429 0.038 Uiso 1 1 calc R U . . .
H31B H 0.195811 0.145584 0.040795 0.038 Uiso 1 1 calc R U . . .
H31C H 0.140489 0.061841 -0.043926 0.038 Uiso 1 1 calc R U . . .
C32 C 0.11745(13) 0.01276(17) 0.09725(13) 0.0384(5) Uani 1 1 d . . . . .
H32A H 0.054676 -0.005300 0.059784 0.058 Uiso 1 1 calc R U . . .
H32B H 0.115930 0.076537 0.142454 0.058 Uiso 1 1 calc R U . . .
H32C H 0.122691 -0.032630 0.125619 0.058 Uiso 1 1 calc R U . . .
C33 C 0.21454(15) -0.08669(11) -0.02985(11) 0.0299(4) Uani 1 1 d . . . . .
H33A H 0.210568 -0.133596 -0.002387 0.045 Uiso 1 1 calc R U . . .
H33B H 0.278996 -0.087875 -0.059545 0.045 Uiso 1 1 calc R U . . .
H33C H 0.157298 -0.101995 -0.072995 0.045 Uiso 1 1 calc R U . . .
C34 C 0.51820(11) 0.05721(10) 0.23539(10) 0.0192(3) Uani 1 1 d . . . . .
C35 C 0.58190(12) 0.15370(11) 0.27636(12) 0.0261(3) Uani 1 1 d . . . . .
H35A H 0.541459 0.198975 0.318557 0.039 Uiso 1 1 calc R U . . .
H35B H 0.602072 0.176650 0.229966 0.039 Uiso 1 1 calc R U . . .
H35C H 0.643077 0.147408 0.306870 0.039 Uiso 1 1 calc R U . . .
C36 C 0.57906(12) -0.01117(12) 0.16463(11) 0.0263(3) Uani 1 1 d . . . . .
H36A H 0.589833 0.011263 0.116481 0.040 Uiso 1 1 calc R U . . .
H36B H 0.541015 -0.074672 0.141736 0.040 Uiso 1 1 calc R U . . .
H36C H 0.645241 -0.013827 0.190437 0.040 Uiso 1 1 calc R U . . .
C37 C 0.49354(12) 0.01819(12) 0.30705(11) 0.0259(3) Uani 1 1 d . . . . .
H37A H 0.557123 0.015120 0.336438 0.039 Uiso 1 1 calc R U . . .
H37B H 0.456568 -0.045581 0.280280 0.039 Uiso 1 1 calc R U . . .
H37C H 0.451130 0.060071 0.350311 0.039 Uiso 1 1 calc R U . . .
C38 C 0.51185(10) 0.54344(10) 0.28999(9) 0.0169(3) Uani 1 1 d . . . . .
C39 C 0.55644(11) 0.63955(10) 0.29588(9) 0.0179(3) Uani 1 1 d . . . . .
C40 C 0.63066(12) 0.69069(11) 0.36168(10) 0.0225(3) Uani 1 1 d . . . . .
H40 H 0.651405 0.664832 0.402475 0.027 Uiso 1 1 calc R U . . .
C41 C 0.67466(14) 0.77976(12) 0.36794(11) 0.0280(3) Uani 1 1 d . . . . .
H41 H 0.726260 0.814044 0.412308 0.034 Uiso 1 1 calc R U . . .
C42 C 0.64328(15) 0.81844(12) 0.30952(12) 0.0310(4) Uani 1 1 d . . . . .
H42 H 0.673417 0.879097 0.313606 0.037 Uiso 1 1 calc R U . . .
C43 C 0.56807(16) 0.76845(12) 0.24541(12) 0.0328(4) Uani 1 1 d . . . . .
H43 H 0.545499 0.795563 0.206190 0.039 Uiso 1 1 calc R U . . .
C44 C 0.52513(13) 0.67901(11) 0.23770(11) 0.0261(3) Uani 1 1 d . . . . .
H44 H 0.474290 0.644653 0.192644 0.031 Uiso 1 1 calc R U . . .
C45 C 0.64822(11) 0.44341(10) 0.20538(10) 0.0187(3) Uani 1 1 d . . . . .
C46 C 0.65390(12) 0.33651(11) 0.17267(11) 0.0230(3) Uani 1 1 d . . . . .
H46A H 0.715789 0.320935 0.139806 0.034 Uiso 1 1 calc R U . . .
H46B H 0.593811 0.302737 0.134095 0.034 Uiso 1 1 calc R U . . .
H46C H 0.655724 0.317287 0.223140 0.034 Uiso 1 1 calc R U . . .
C47 C 0.74019(12) 0.49369(12) 0.26891(13) 0.0312(4) Uani 1 1 d . . . . .
H47A H 0.732425 0.481258 0.322991 0.047 Uiso 1 1 calc R U . . .
H47B H 0.744293 0.562192 0.283260 0.047 Uiso 1 1 calc R U . . .
H47C H 0.802735 0.469814 0.241166 0.047 Uiso 1 1 calc R U . . .
C48 C 0.64980(13) 0.47477(12) 0.12728(11) 0.0280(3) Uani 1 1 d . . . . .
H48A H 0.711158 0.456393 0.094424 0.042 Uiso 1 1 calc R U . . .
H48B H 0.650194 0.543872 0.148922 0.042 Uiso 1 1 calc R U . . .
H48C H 0.589042 0.444146 0.088475 0.042 Uiso 1 1 calc R U . . .
C49 C 0.35858(12) 0.58533(11) 0.38628(10) 0.0234(3) Uani 1 1 d . . . . .
C50 C 0.29816(18) 0.52670(15) 0.43111(17) 0.0536(7) Uani 1 1 d . . . . .
H50A H 0.343319 0.516544 0.473465 0.080 Uiso 1 1 calc R U . . .
H50B H 0.270481 0.465228 0.386574 0.080 Uiso 1 1 calc R U . . .
H50C H 0.241991 0.560793 0.462002 0.080 Uiso 1 1 calc R U . . .
C51 C 0.2889(2) 0.6066(3) 0.32523(15) 0.0736(10) Uani 1 1 d . . . . .
H51A H 0.232778 0.638922 0.358152 0.110 Uiso 1 1 calc R U . . .
H51B H 0.261190 0.547196 0.277873 0.110 Uiso 1 1 calc R U . . .
H51C H 0.327304 0.647693 0.299860 0.110 Uiso 1 1 calc R U . . .
C52 C 0.40789(14) 0.67456(13) 0.45873(13) 0.0389(5) Uani 1 1 d . . . . .
H52A H 0.355108 0.708198 0.495833 0.058 Uiso 1 1 calc R U . . .
H52B H 0.444788 0.715673 0.432636 0.058 Uiso 1 1 calc R U . . .
H52C H 0.455727 0.657633 0.494682 0.058 Uiso 1 1 calc R U . . .
O1A O 0.0018(2) 0.7947(2) 0.3420(2) 0.0461(7) Uani 0.5 1 d D . P A 1
C53A C -0.0486(4) 0.7876(3) 0.2666(3) 0.0530(11) Uani 0.5 1 d D . P A 1
H53A H -0.117835 0.754108 0.262836 0.064 Uiso 0.5 1 calc R U P A 1
H53B H -0.011801 0.749423 0.215039 0.064 Uiso 0.5 1 calc R U P A 1
C54A C -0.0571(5) 0.8818(4) 0.2635(5) 0.081(2) Uani 0.5 1 d D . P A 1
H54A H 0.009943 0.919508 0.277535 0.122 Uiso 0.5 1 calc R U P A 1
H54B H -0.105553 0.914568 0.306485 0.122 Uiso 0.5 1 calc R U P A 1
H54C H -0.081250 0.873845 0.204282 0.122 Uiso 0.5 1 calc R U P A 1
C55A C 0.0121(4) 0.7011(5) 0.3449(4) 0.0399(11) Uani 0.5 1 d D . P A 1
H55A H 0.056053 0.665123 0.298046 0.048 Uiso 0.5 1 calc R U P A 1
H55B H -0.055519 0.663567 0.337272 0.048 Uiso 0.5 1 calc R U P A 1
C56A C 0.0613(5) 0.7226(5) 0.4368(4) 0.0541(15) Uani 0.5 1 d D . P A 1
H56A H 0.131661 0.751939 0.440175 0.081 Uiso 0.5 1 calc R U P A 1
H56B H 0.061454 0.663353 0.446602 0.081 Uiso 0.5 1 calc R U P A 1
H56C H 0.022194 0.766139 0.481939 0.081 Uiso 0.5 1 calc R U P A 1
O1B O 0.1198(3) 0.8146(3) 0.4107(2) 0.0638(10) Uani 0.5 1 d D . P B 2
C53B C 0.0370(7) 0.7476(7) 0.4100(8) 0.111(4) Uani 0.5 1 d D . P B 2
H53C H -0.014856 0.780623 0.450168 0.133 Uiso 0.5 1 calc R U P B 2
H53D H 0.061448 0.700961 0.431591 0.133 Uiso 0.5 1 calc R U P B 2
C54B C -0.0091(10) 0.6985(10) 0.3222(9) 0.171(8) Uani 0.5 1 d D . P B 2
H54D H -0.032409 0.744732 0.300418 0.256 Uiso 0.5 1 calc R U P B 2
H54E H -0.067431 0.654107 0.323787 0.256 Uiso 0.5 1 calc R U P B 2
H54F H 0.041264 0.663332 0.283005 0.256 Uiso 0.5 1 calc R U P B 2
C55B C 0.1679(7) 0.8747(5) 0.4963(4) 0.096(2) Uani 0.5 1 d D . P B 2
H55C H 0.184007 0.833862 0.527960 0.116 Uiso 0.5 1 calc R U P B 2
H55D H 0.118445 0.917027 0.530899 0.116 Uiso 0.5 1 calc R U P B 2
C56B C 0.2619(11) 0.9333(10) 0.4924(9) 0.165(8) Uani 0.5 1 d D . P B 2
H56D H 0.297950 0.959851 0.550402 0.248 Uiso 0.5 1 calc R U P B 2
H56E H 0.244582 0.985102 0.475644 0.248 Uiso 0.5 1 calc R U P B 2
H56F H 0.305889 0.894061 0.448767 0.248 Uiso 0.5 1 calc R U P B 2
O1C O 0.2008(4) 0.9932(3) 0.5794(4) 0.0987(16) Uani 0.5 1 d D . P C 3
C53C C 0.2225(6) 0.9662(5) 0.4897(6) 0.086(2) Uani 0.5 1 d D . P C 3
H53E H 0.217705 1.020768 0.471989 0.104 Uiso 0.5 1 calc R U P C 3
H53F H 0.170783 0.914069 0.453647 0.104 Uiso 0.5 1 calc R U P C 3
C54C C 0.3266(8) 0.9343(6) 0.4716(5) 0.107(3) Uani 0.5 1 d D . P C 3
H54G H 0.378416 0.988089 0.501182 0.161 Uiso 0.5 1 calc R U P C 3
H54H H 0.335822 0.909823 0.407954 0.161 Uiso 0.5 1 calc R U P C 3
H54I H 0.333732 0.884047 0.493739 0.161 Uiso 0.5 1 calc R U P C 3
C55C C 0.1025(7) 1.0270(8) 0.6021(10) 0.179(6) Uani 0.5 1 d D . P C 3
H55E H 0.048104 0.976048 0.568852 0.215 Uiso 0.5 1 calc R U P C 3
H55F H 0.097024 1.081576 0.584572 0.215 Uiso 0.5 1 calc R U P C 3
C56C C 0.0866(9) 1.0573(9) 0.7001(10) 0.209(8) Uani 0.5 1 d D . P C 3
H56G H 0.013338 1.053208 0.709999 0.313 Uiso 0.5 1 calc R U P C 3
H56H H 0.117481 1.122896 0.730970 0.313 Uiso 0.5 1 calc R U P C 3
H56I H 0.118723 1.015433 0.722489 0.313 Uiso 0.5 1 calc R U P C 3
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'
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 C4 92.35(6) . . ?
C1 Si1 Si4 107.96(4) . . ?
C4 Si1 Si4 120.28(5) . . ?
C1 Si1 Si5 119.41(5) . . ?
C4 Si1 Si5 107.86(4) . . ?
Si4 Si1 Si5 108.906(19) . . ?
C17 Si2 C18 107.34(9) . . ?
C17 Si2 C1 110.10(7) . . ?
C18 Si2 C1 108.06(7) . . ?
C17 Si2 C19 106.27(8) . . ?
C18 Si2 C19 109.30(9) . . ?
C1 Si2 C19 115.48(7) . . ?
C20 Si3 C4 106.85(7) . . ?
C20 Si3 C21 108.52(8) . . ?
C4 Si3 C21 114.50(7) . . ?
C20 Si3 C22 108.08(9) . . ?
C4 Si3 C22 112.35(7) . . ?
C21 Si3 C22 106.35(8) . . ?
N1 Si4 N2 69.43(5) . . ?
N1 Si4 C23 34.72(5) . . ?
N2 Si4 C23 35.15(5) . . ?
N1 Si4 Si1 104.58(4) . . ?
N2 Si4 Si1 107.13(4) . . ?
C23 Si4 Si1 113.59(4) . . ?
N4 Si5 N3 69.36(5) . . ?
N4 Si5 C38 34.82(5) . . ?
N3 Si5 C38 35.10(5) . . ?
N4 Si5 Si1 106.55(4) . . ?
N3 Si5 Si1 108.38(4) . . ?
C38 Si5 Si1 116.08(4) . . ?
C23 N1 C30 130.22(12) . . ?
C23 N1 Si4 92.32(9) . . ?
C30 N1 Si4 137.30(10) . . ?
C23 N2 C34 127.41(12) . . ?
C23 N2 Si4 91.18(9) . . ?
C34 N2 Si4 130.98(10) . . ?
C38 N3 C45 128.30(12) . . ?
C38 N3 Si5 91.33(9) . . ?
C45 N3 Si5 134.63(9) . . ?
C38 N4 C49 130.31(13) . . ?
C38 N4 Si5 92.35(9) . . ?
C49 N4 Si5 136.85(11) . . ?
C2 C1 Si2 124.84(10) . . ?
C2 C1 Si1 106.69(10) . . ?
Si2 C1 Si1 128.46(8) . . ?
C1 C2 C3 117.10(12) . . ?
C1 C2 C5 123.86(12) . . ?
C3 C2 C5 119.03(12) . . ?
C4 C3 C2 117.34(12) . . ?
C4 C3 C11 123.46(12) . . ?
C2 C3 C11 119.19(11) . . ?
C3 C4 Si3 124.41(10) . . ?
C3 C4 Si1 106.51(10) . . ?
Si3 C4 Si1 129.08(7) . . ?
C6 C5 C10 118.70(14) . . ?
C6 C5 C2 120.81(14) . . ?
C10 C5 C2 120.48(14) . . ?
C5 C6 C7 120.43(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.11(17) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C9 C8 C7 119.84(16) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.21(18) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 120.68(17) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C16 C11 C12 117.97(14) . . ?
C16 C11 C3 121.10(13) . . ?
C12 C11 C3 120.92(13) . . ?
C11 C12 C13 120.99(16) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 120.28(16) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.36(15) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.20(17) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 121.17(16) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 N2 105.79(12) . . ?
N1 C23 C24 127.40(13) . . ?
N2 C23 C24 126.78(13) . . ?
N1 C23 Si4 52.96(7) . . ?
N2 C23 Si4 53.67(7) . . ?
C24 C23 Si4 170.42(10) . . ?
C29 C24 C25 119.40(14) . . ?
C29 C24 C23 119.51(13) . . ?
C25 C24 C23 121.09(13) . . ?
C26 C25 C24 119.79(15) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.29(14) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.26(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.58(15) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C24 120.68(14) . . ?
C28 C29 H29 119.7 . . ?
C24 C29 H29 119.7 . . ?
N1 C30 C31 106.09(12) . . ?
N1 C30 C32 109.51(13) . . ?
C31 C30 C32 109.67(14) . . ?
N1 C30 C33 111.94(13) . . ?
C31 C30 C33 108.75(13) . . ?
C32 C30 C33 110.75(14) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C35 105.73(11) . . ?
N2 C34 C37 112.90(12) . . ?
C35 C34 C37 109.33(13) . . ?
N2 C34 C36 109.95(12) . . ?
C35 C34 C36 109.15(13) . . ?
C37 C34 C36 109.67(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 N3 105.36(12) . . ?
N4 C38 C39 126.79(13) . . ?
N3 C38 C39 127.37(13) . . ?
N4 C38 Si5 52.84(7) . . ?
N3 C38 Si5 53.57(7) . . ?
C39 C38 Si5 165.03(10) . . ?
C40 C39 C44 119.40(14) . . ?
C40 C39 C38 118.88(13) . . ?
C44 C39 C38 121.72(13) . . ?
C39 C40 C41 120.15(14) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 120.08(15) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 119.70(15) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C42 C43 C44 120.61(15) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C39 120.04(15) . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?
N3 C45 C46 106.16(11) . . ?
N3 C45 C48 109.75(12) . . ?
C46 C45 C48 109.85(13) . . ?
N3 C45 C47 112.52(13) . . ?
C46 C45 C47 108.11(12) . . ?
C48 C45 C47 110.34(14) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C51 108.89(14) . . ?
N4 C49 C52 113.20(13) . . ?
C51 C49 C52 112.2(2) . . ?
N4 C49 C50 105.31(14) . . ?
C51 C49 C50 110.1(2) . . ?
C52 C49 C50 106.90(15) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53A O1A C55A 112.2(4) . . ?
O1A C53A C54A 111.9(4) . . ?
O1A C53A H53A 109.2 . . ?
C54A C53A H53A 109.2 . . ?
O1A C53A H53B 109.2 . . ?
C54A C53A H53B 109.2 . . ?
H53A C53A H53B 107.9 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
O1A C55A C56A 105.1(5) . . ?
O1A C55A H55A 110.7 . . ?
C56A C55A H55A 110.7 . . ?
O1A C55A H55B 110.7 . . ?
C56A C55A H55B 110.7 . . ?
H55A C55A H55B 108.8 . . ?
C55A C56A H56A 109.5 . . ?
C55A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C55A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
C53B O1B C55B 116.7(6) . . ?
O1B C53B C54B 111.0(8) . . ?
O1B C53B H53C 109.4 . . ?
C54B C53B H53C 109.4 . . ?
O1B C53B H53D 109.4 . . ?
C54B C53B H53D 109.4 . . ?
H53C C53B H53D 108.0 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
O1B C55B C56B 114.5(7) . . ?
O1B C55B H55C 108.6 . . ?
C56B C55B H55C 108.6 . . ?
O1B C55B H55D 108.6 . . ?
C56B C55B H55D 108.6 . . ?
H55C C55B H55D 107.6 . . ?
C55B C56B H56D 109.5 . . ?
C55B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C55B C56B H56F 109.5 . . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
C53C O1C C55C 115.0(8) . . ?
O1C C53C C54C 112.0(5) . . ?
O1C C53C H53E 109.2 . . ?
C54C C53C H53E 109.2 . . ?
O1C C53C H53F 109.2 . . ?
C54C C53C H53F 109.2 . . ?
H53E C53C H53F 107.9 . . ?
C53C C54C H54G 109.5 . . ?
C53C C54C H54H 109.5 . . ?
H54G C54C H54H 109.5 . . ?
C53C C54C H54I 109.5 . . ?
H54G C54C H54I 109.5 . . ?
H54H C54C H54I 109.5 . . ?
O1C C55C C56C 111.7(11) . . ?
O1C C55C H55E 109.3 . . ?
C56C C55C H55E 109.3 . . ?
O1C C55C H55F 109.3 . . ?
C56C C55C H55F 109.3 . . ?
H55E C55C H55F 107.9 . . ?
C55C C56C H56G 109.5 . . ?
C55C C56C H56H 109.5 . . ?
H56G C56C H56H 109.5 . . ?
C55C C56C H56I 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C1 1.8911(14) . ?
Si1 C4 1.8948(14) . ?
Si1 Si4 2.4591(5) . ?
Si1 Si5 2.4634(5) . ?
Si2 C17 1.8660(16) . ?
Si2 C18 1.8662(17) . ?
Si2 C1 1.8676(14) . ?
Si2 C19 1.8704(16) . ?
Si3 C20 1.8541(16) . ?
Si3 C4 1.8678(14) . ?
Si3 C21 1.8759(16) . ?
Si3 C22 1.8789(17) . ?
Si4 N1 1.8713(13) . ?
Si4 N2 1.8875(13) . ?
Si4 C23 2.3424(15) . ?
Si5 N4 1.8664(14) . ?
Si5 N3 1.8834(12) . ?
Si5 C38 2.3401(15) . ?
N1 C23 1.3352(19) . ?
N1 C30 1.4778(18) . ?
N2 C23 1.3488(18) . ?
N2 C34 1.4874(18) . ?
N3 C38 1.3458(18) . ?
N3 C45 1.4831(18) . ?
N4 C38 1.3373(18) . ?
N4 C49 1.4761(19) . ?
C1 C2 1.3726(18) . ?
C2 C3 1.4763(19) . ?
C2 C5 1.4990(19) . ?
C3 C4 1.3709(18) . ?
C3 C11 1.4995(18) . ?
C5 C6 1.390(2) . ?
C5 C10 1.396(2) . ?
C6 C7 1.400(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.386(2) . ?
C11 C12 1.389(2) . ?
C12 C13 1.395(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 1.489(2) . ?
C24 C29 1.394(2) . ?
C24 C25 1.399(2) . ?
C25 C26 1.390(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.525(2) . ?
C30 C32 1.527(2) . ?
C30 C33 1.530(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.526(2) . ?
C34 C37 1.531(2) . ?
C34 C36 1.533(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.495(2) . ?
C39 C40 1.390(2) . ?
C39 C44 1.391(2) . ?
C40 C41 1.393(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.387(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.528(2) . ?
C45 C48 1.530(2) . ?
C45 C47 1.530(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.503(3) . ?
C49 C52 1.512(2) . ?
C49 C50 1.530(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O1A C53A 1.366(6) . ?
O1A C55A 1.473(7) . ?
C53A C54A 1.479(8) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C55A C56A 1.542(8) . ?
C55A H55A 0.9900 . ?
C55A H55B 0.9900 . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
O1B C53B 1.416(9) . ?
O1B C55B 1.456(7) . ?
C53B C54B 1.445(13) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C55B C56B 1.470(12) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
O1C C53C 1.411(10) . ?
O1C C55C 1.444(10) . ?
C53C C54C 1.498(12) . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C54C H54G 0.9800 . ?
C54C H54H 0.9800 . ?
C54C H54I 0.9800 . ?
C55C C56C 1.519(14) . ?
C55C H55E 0.9900 . ?
C55C H55F 0.9900 . ?
C56C H56G 0.9800 . ?
C56C H56H 0.9800 . ?
C56C H56I 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Si4 N1 C23 -7.38(8) . . . . ?
Si1 Si4 N1 C23 -110.53(8) . . . . ?
N2 Si4 N1 C30 177.21(15) . . . . ?
C23 Si4 N1 C30 -175.41(19) . . . . ?
Si1 Si4 N1 C30 74.07(14) . . . . ?
N1 Si4 N2 C23 7.30(8) . . . . ?
Si1 Si4 N2 C23 106.84(8) . . . . ?
N1 Si4 N2 C34 152.67(13) . . . . ?
C23 Si4 N2 C34 145.37(16) . . . . ?
Si1 Si4 N2 C34 -107.79(12) . . . . ?
N4 Si5 N3 C38 8.16(8) . . . . ?
Si1 Si5 N3 C38 109.44(8) . . . . ?
N4 Si5 N3 C45 161.55(15) . . . . ?
C38 Si5 N3 C45 153.39(18) . . . . ?
Si1 Si5 N3 C45 -97.18(13) . . . . ?
N3 Si5 N4 C38 -8.22(8) . . . . ?
Si1 Si5 N4 C38 -112.08(8) . . . . ?
N3 Si5 N4 C49 179.67(16) . . . . ?
C38 Si5 N4 C49 -172.1(2) . . . . ?
Si1 Si5 N4 C49 75.81(15) . . . . ?
C17 Si2 C1 C2 -157.20(13) . . . . ?
C18 Si2 C1 C2 85.85(14) . . . . ?
C19 Si2 C1 C2 -36.87(15) . . . . ?
C17 Si2 C1 Si1 24.45(12) . . . . ?
C18 Si2 C1 Si1 -92.50(11) . . . . ?
C19 Si2 C1 Si1 144.78(10) . . . . ?
C4 Si1 C1 C2 0.82(10) . . . . ?
Si4 Si1 C1 C2 123.76(9) . . . . ?
Si5 Si1 C1 C2 -111.22(9) . . . . ?
C4 Si1 C1 Si2 179.41(9) . . . . ?
Si4 Si1 C1 Si2 -57.65(10) . . . . ?
Si5 Si1 C1 Si2 67.36(10) . . . . ?
Si2 C1 C2 C3 -179.36(10) . . . . ?
Si1 C1 C2 C3 -0.71(15) . . . . ?
Si2 C1 C2 C5 1.7(2) . . . . ?
Si1 C1 C2 C5 -179.62(11) . . . . ?
C1 C2 C3 C4 0.13(19) . . . . ?
C5 C2 C3 C4 179.10(13) . . . . ?
C1 C2 C3 C11 179.15(12) . . . . ?
C5 C2 C3 C11 -1.88(19) . . . . ?
C2 C3 C4 Si3 -179.22(10) . . . . ?
C11 C3 C4 Si3 1.8(2) . . . . ?
C2 C3 C4 Si1 0.52(15) . . . . ?
C11 C3 C4 Si1 -178.45(11) . . . . ?
C20 Si3 C4 C3 178.64(12) . . . . ?
C21 Si3 C4 C3 -61.17(14) . . . . ?
C22 Si3 C4 C3 60.28(14) . . . . ?
C20 Si3 C4 Si1 -1.03(12) . . . . ?
C21 Si3 C4 Si1 119.15(10) . . . . ?
C22 Si3 C4 Si1 -119.40(10) . . . . ?
C1 Si1 C4 C3 -0.76(10) . . . . ?
Si4 Si1 C4 C3 -113.17(9) . . . . ?
Si5 Si1 C4 C3 121.22(9) . . . . ?
C1 Si1 C4 Si3 178.97(9) . . . . ?
Si4 Si1 C4 Si3 66.55(10) . . . . ?
Si5 Si1 C4 Si3 -59.06(10) . . . . ?
C1 C2 C5 C6 -83.15(19) . . . . ?
C3 C2 C5 C6 97.95(17) . . . . ?
C1 C2 C5 C10 95.52(18) . . . . ?
C3 C2 C5 C10 -83.38(18) . . . . ?
C10 C5 C6 C7 -1.2(2) . . . . ?
C2 C5 C6 C7 177.47(15) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C8 C9 C10 C5 -1.4(3) . . . . ?
C6 C5 C10 C9 2.1(3) . . . . ?
C2 C5 C10 C9 -176.56(16) . . . . ?
C4 C3 C11 C16 -89.77(19) . . . . ?
C2 C3 C11 C16 91.27(18) . . . . ?
C4 C3 C11 C12 89.66(18) . . . . ?
C2 C3 C11 C12 -89.29(17) . . . . ?
C16 C11 C12 C13 1.7(2) . . . . ?
C3 C11 C12 C13 -177.73(15) . . . . ?
C11 C12 C13 C14 -0.7(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C12 C11 C16 C15 -1.3(3) . . . . ?
C3 C11 C16 C15 178.18(17) . . . . ?
C14 C15 C16 C11 -0.2(3) . . . . ?
C30 N1 C23 N2 -174.01(13) . . . . ?
Si4 N1 C23 N2 10.07(11) . . . . ?
C30 N1 C23 C24 8.0(2) . . . . ?
Si4 N1 C23 C24 -167.97(13) . . . . ?
C30 N1 C23 Si4 175.92(17) . . . . ?
C34 N2 C23 N1 -157.29(13) . . . . ?
Si4 N2 C23 N1 -9.98(11) . . . . ?
C34 N2 C23 C24 20.8(2) . . . . ?
Si4 N2 C23 C24 168.08(13) . . . . ?
C34 N2 C23 Si4 -147.31(16) . . . . ?
N1 C23 C24 C29 -99.01(19) . . . . ?
N2 C23 C24 C29 83.34(19) . . . . ?
N1 C23 C24 C25 81.87(19) . . . . ?
N2 C23 C24 C25 -95.77(18) . . . . ?
C29 C24 C25 C26 0.2(2) . . . . ?
C23 C24 C25 C26 179.36(14) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C25 C26 C27 C28 -0.5(2) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C27 C28 C29 C24 0.8(2) . . . . ?
C25 C24 C29 C28 -0.8(2) . . . . ?
C23 C24 C29 C28 -179.96(14) . . . . ?
C23 N1 C30 C31 -177.67(14) . . . . ?
Si4 N1 C30 C31 -3.7(2) . . . . ?
C23 N1 C30 C32 64.0(2) . . . . ?
Si4 N1 C30 C32 -121.97(16) . . . . ?
C23 N1 C30 C33 -59.2(2) . . . . ?
Si4 N1 C30 C33 114.80(15) . . . . ?
C23 N2 C34 C35 179.60(14) . . . . ?
Si4 N2 C34 C35 45.27(17) . . . . ?
C23 N2 C34 C37 -60.92(19) . . . . ?
Si4 N2 C34 C37 164.75(11) . . . . ?
C23 N2 C34 C36 61.90(19) . . . . ?
Si4 N2 C34 C36 -72.43(16) . . . . ?
C49 N4 C38 N3 -175.88(14) . . . . ?
Si5 N4 C38 N3 11.19(11) . . . . ?
C49 N4 C38 C39 11.7(2) . . . . ?
Si5 N4 C38 C39 -161.23(13) . . . . ?
C49 N4 C38 Si5 172.93(18) . . . . ?
C45 N3 C38 N4 -167.11(13) . . . . ?
Si5 N3 C38 N4 -11.08(11) . . . . ?
C45 N3 C38 C39 5.3(2) . . . . ?
Si5 N3 C38 C39 161.28(13) . . . . ?
C45 N3 C38 Si5 -156.03(16) . . . . ?
N4 C38 C39 C40 86.08(19) . . . . ?
N3 C38 C39 C40 -84.72(19) . . . . ?
Si5 C38 C39 C40 3.2(5) . . . . ?
N4 C38 C39 C44 -93.54(19) . . . . ?
N3 C38 C39 C44 95.66(19) . . . . ?
Si5 C38 C39 C44 -176.4(3) . . . . ?
C44 C39 C40 C41 -1.4(2) . . . . ?
C38 C39 C40 C41 179.02(15) . . . . ?
C39 C40 C41 C42 1.2(3) . . . . ?
C40 C41 C42 C43 0.2(3) . . . . ?
C41 C42 C43 C44 -1.4(3) . . . . ?
C42 C43 C44 C39 1.2(3) . . . . ?
C40 C39 C44 C43 0.2(2) . . . . ?
C38 C39 C44 C43 179.82(16) . . . . ?
C38 N3 C45 C46 178.00(13) . . . . ?
Si5 N3 C45 C46 32.80(18) . . . . ?
C38 N3 C45 C48 -63.33(18) . . . . ?
Si5 N3 C45 C48 151.46(12) . . . . ?
C38 N3 C45 C47 59.94(19) . . . . ?
Si5 N3 C45 C47 -85.26(16) . . . . ?
C38 N4 C49 C51 70.5(2) . . . . ?
Si5 N4 C49 C51 -119.9(2) . . . . ?
C38 N4 C49 C52 -55.0(2) . . . . ?
Si5 N4 C49 C52 114.61(17) . . . . ?
C38 N4 C49 C50 -171.47(17) . . . . ?
Si5 N4 C49 C50 -1.8(2) . . . . ?
C55A O1A C53A C54A -179.0(5) . . . . ?
C53A O1A C55A C56A -175.1(4) . . . . ?
C55B O1B C53B C54B 175.1(10) . . . . ?
C53B O1B C55B C56B 171.8(10) . . . . ?
C55C O1C C53C C54C 178.6(7) . . . . ?
C53C O1C C55C C56C -178.2(8) . . . . ?
