#------------------------------------------------------------------------------
#$Date: 2022-04-03 23:15:18 +0300 (Sun, 03 Apr 2022) $
#$Revision: 274265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/94/4519408.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_4519408
loop_
_publ_author_name
'Ryll, Christopher'
'Kraushaar, Konstantin'
'Wagler, Jörg'
'Brendler, Erica'
'Kroke, Edwin'
_publ_section_title
;
 Disilanes with Pentacoordinate Si Atoms by Carbon Dioxide Insertion into
 Aminodisilanes: Syntheses, Molecular Structures, and Dynamic Behavior.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              9527
_journal_page_last               9536
_journal_paper_doi               10.1021/acsomega.1c06868
_journal_volume                  7
_journal_year                    2022
_chemical_formula_moiety         'C24 H48 N6 Si2'
_chemical_formula_sum            'C24 H48 N6 Si2'
_chemical_formula_weight         476.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ShelXT
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 119.670(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.2644(10)
_cell_length_b                   15.0540(9)
_cell_length_c                   10.2555(10)
_cell_measurement_reflns_used    11463
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      26.16
_cell_measurement_theta_min      2.65
_cell_volume                     1376.9(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13213
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.995
_diffrn_reflns_theta_min         2.654
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9953
_exptl_absorpt_correction_T_min  0.9440
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       plate
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         2716
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0495
_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)+(0.0855P)²+0.2307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2066
_reflns_number_total             2716
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao1c06868_si_002.cif
_cod_data_source_block           cr-p1d0-1_01
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4519408
_shelx_shelxl_version_number     2014/7
_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   0.921
_shelx_estimated_absorpt_t_max   0.995
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Si1 Si 0.62887(6) 0.49130(4) 0.54235(6) 0.0404(2) Uani 0.804(2) 1 d D . P A 1
N1 N 0.6788(2) 0.38191(16) 0.5875(3) 0.0494(6) Uani 0.804(2) 1 d D . P A 1
C1 C 0.8264(3) 0.3495(2) 0.6960(4) 0.0692(8) Uani 0.804(2) 1 d D . P A 1
H1A H 0.8742 0.3894 0.7843 0.083 Uiso 0.804(2) 1 calc R U P A 1
H1B H 0.8918 0.3453 0.6507 0.083 Uiso 0.804(2) 1 calc R U P A 1
C2 C 0.7986(4) 0.2592(2) 0.7399(4) 0.0688(10) Uani 0.804(2) 1 d D . P A 1
H2A H 0.8849 0.2193 0.7667 0.083 Uiso 0.804(2) 1 calc R U P A 1
H2B H 0.7811 0.2633 0.8263 0.083 Uiso 0.804(2) 1 calc R U P A 1
C3 C 0.6615(5) 0.2262(2) 0.6033(4) 0.0780(10) Uani 0.804(2) 1 d D . P A 1
H3A H 0.5894 0.2011 0.6311 0.094 Uiso 0.804(2) 1 calc R U P A 1
H3B H 0.6885 0.1794 0.5531 0.094 Uiso 0.804(2) 1 calc R U P A 1
C4 C 0.5932(3) 0.30553(18) 0.5000(3) 0.0568(7) Uani 0.804(2) 1 d D . P A 1
H4A H 0.6021 0.2988 0.4086 0.068 Uiso 0.804(2) 1 calc R U P A 1
H4B H 0.4860 0.3120 0.4698 0.068 Uiso 0.804(2) 1 calc R U P A 1
N2 N 0.6704(3) 0.52195(16) 0.4053(3) 0.0538(6) Uani 0.565(11) 1 d D . P A 1
C5 C 0.7877(8) 0.4838(6) 0.3837(8) 0.078(2) Uani 0.565(11) 1 d D . P A 1
H5A H 0.7674 0.4201 0.3576 0.093 Uiso 0.565(11) 1 calc R U P A 1
H5B H 0.8858 0.4891 0.4769 0.093 Uiso 0.565(11) 1 calc R U P A 1
C6 C 0.7904(9) 0.5338(7) 0.2584(12) 0.098(3) Uani 0.565(11) 1 d D . P A 1
H6A H 0.8727 0.5780 0.2981 0.118 Uiso 0.565(11) 1 calc R U P A 1
H6B H 0.8033 0.4928 0.1902 0.118 Uiso 0.565(11) 1 calc R U P A 1
C7 C 0.6408(7) 0.5787(6) 0.1790(7) 0.087(2) Uani 0.565(11) 1 d D . P A 1
H7A H 0.5627 0.5388 0.1046 0.104 Uiso 0.565(11) 1 calc R U P A 1
H7B H 0.6447 0.6338 0.1282 0.104 Uiso 0.565(11) 1 calc R U P A 1
C8 C 0.6141(8) 0.5985(3) 0.3071(7) 0.068(2) Uani 0.565(11) 1 d D . P A 1
H8A H 0.6684 0.6530 0.3605 0.081 Uiso 0.565(11) 1 calc R U P A 1
H8B H 0.5058 0.6070 0.2706 0.081 Uiso 0.565(11) 1 calc R U P A 1
N3 N 0.7362(3) 0.55380(17) 0.7008(3) 0.0497(6) Uani 0.804(2) 1 d D . P A 1
C9 C 0.8620(5) 0.6092(3) 0.7259(7) 0.101(2) Uani 0.804(2) 1 d D . P A 1
H9A H 0.8342 0.6482 0.6382 0.121 Uiso 0.804(2) 1 calc R U P A 1
H9B H 0.9482 0.5720 0.7419 0.121 Uiso 0.804(2) 1 calc R U P A 1
C10 C 0.9015(7) 0.6633(4) 0.8617(6) 0.103(2) Uani 0.804(2) 1 d D . P A 1
H10A H 1.0052 0.6498 0.9412 0.123 Uiso 0.804(2) 1 calc R U P A 1
H10B H 0.8954 0.7273 0.8373 0.123 Uiso 0.804(2) 1 calc R U P A 1
C11 C 0.7951(5) 0.6417(3) 0.9146(5) 0.0791(13) Uani 0.804(2) 1 d D . P A 1
H11A H 0.7220 0.6905 0.8905 0.095 Uiso 0.804(2) 1 calc R U P A 1
H11B H 0.8490 0.6319 1.0244 0.095 Uiso 0.804(2) 1 calc R U P A 1
C12 C 0.7166(5) 0.5576(2) 0.8324(4) 0.0679(11) Uani 0.804(2) 1 d D . P A 1
H12A H 0.7622 0.5050 0.8971 0.082 Uiso 0.804(2) 1 calc R U P A 1
H12B H 0.6089 0.5598 0.8018 0.082 Uiso 0.804(2) 1 calc R U P A 1
Si1A Si 0.5481(4) 0.5691(2) 0.4910(4) 0.0485(11) Uani 0.1525(19) 1 d D . P A 2
N1A N 0.6079(13) 0.3590(7) 0.5836(11) 0.072(3) Uani 0.196(2) 1 d D . P A 2
C1A C 0.7518(13) 0.3623(9) 0.7210(14) 0.082(3) Uani 0.196(2) 1 d D . P A 2
H1C H 0.7394 0.3554 0.8103 0.098 Uiso 0.196(2) 1 calc R U P A 2
H1D H 0.8041 0.4191 0.7291 0.098 Uiso 0.196(2) 1 calc R U P A 2
C2A C 0.8367(16) 0.2849(12) 0.706(3) 0.098(5) Uani 0.196(2) 1 d D . P A 2
H2C H 0.9058 0.3055 0.6709 0.118 Uiso 0.196(2) 1 calc R U P A 2
H2D H 0.8960 0.2545 0.8035 0.118 Uiso 0.196(2) 1 calc R U P A 2
C3A C 0.7223(15) 0.2234(12) 0.594(3) 0.098(5) Uani 0.196(2) 1 d D . P A 2
H3C H 0.7245 0.1658 0.6414 0.118 Uiso 0.196(2) 1 calc R U P A 2
H3D H 0.7426 0.2125 0.5103 0.118 Uiso 0.196(2) 1 calc R U P A 2
C4A C 0.5714(15) 0.2672(10) 0.536(2) 0.082(3) Uani 0.196(2) 1 d D . P A 2
H4C H 0.5114 0.2631 0.4250 0.098 Uiso 0.196(2) 1 calc R U P A 2
H4D H 0.5145 0.2396 0.5798 0.098 Uiso 0.196(2) 1 calc R U P A 2
N2A N 0.6369(18) 0.5577(12) 0.3872(16) 0.064(3) Uani 0.1525(19) 1 d D . P A 2
C5A C 0.738(2) 0.4923(13) 0.384(2) 0.064(3) Uani 0.1525(19) 1 d D . P A 2
H5C H 0.6938 0.4323 0.3706 0.077 Uiso 0.1525(19) 1 calc R U P A 2
H5D H 0.8339 0.4933 0.4799 0.077 Uiso 0.1525(19) 1 calc R U P A 2
C6A C 0.767(4) 0.5120(15) 0.257(3) 0.064(3) Uani 0.1525(19) 1 d D . P A 2
H6C H 0.8756 0.5164 0.2930 0.077 Uiso 0.1525(19) 1 calc R U P A 2
H6D H 0.7234 0.4652 0.1788 0.077 Uiso 0.1525(19) 1 calc R U P A 2
C7A C 0.691(3) 0.5993(18) 0.196(4) 0.064(3) Uani 0.1525(19) 1 d D . P A 2
H7C H 0.6403 0.6000 0.0852 0.077 Uiso 0.1525(19) 1 calc R U P A 2
H7D H 0.7640 0.6487 0.2359 0.077 Uiso 0.1525(19) 1 calc R U P A 2
C8A C 0.579(2) 0.6071(16) 0.249(2) 0.064(3) Uani 0.1525(19) 1 d D . P A 2
H8C H 0.5641 0.6702 0.2657 0.077 Uiso 0.1525(19) 1 calc R U P A 2
H8D H 0.4807 0.5823 0.1726 0.077 Uiso 0.1525(19) 1 calc R U P A 2
N2B N 0.6704(3) 0.52195(16) 0.4053(3) 0.0538(6) Uani 0.283(11) 1 d D . P B 3
C5B C 0.748(2) 0.4667(10) 0.350(2) 0.087(4) Uani 0.283(11) 1 d D . P B 3
H5E H 0.6959 0.4091 0.3129 0.105 Uiso 0.283(11) 1 calc R U P B 3
H5F H 0.8525 0.4556 0.4293 0.105 Uiso 0.283(11) 1 calc R U P B 3
C6B C 0.742(3) 0.5206(8) 0.224(2) 0.087(4) Uani 0.283(11) 1 d D . P B 3
H6E H 0.8354 0.5122 0.2194 0.105 Uiso 0.283(11) 1 calc R U P B 3
H6F H 0.6558 0.5026 0.1272 0.105 Uiso 0.283(11) 1 calc R U P B 3
C7B C 0.727(2) 0.6154(7) 0.259(2) 0.087(4) Uani 0.283(11) 1 d D . P B 3
H7E H 0.6690 0.6499 0.1652 0.105 Uiso 0.283(11) 1 calc R U P B 3
H7F H 0.8267 0.6433 0.3192 0.105 Uiso 0.283(11) 1 calc R U P B 3
C8B C 0.645(2) 0.6114(6) 0.346(2) 0.087(4) Uani 0.283(11) 1 d D . P B 3
H8E H 0.6862 0.6556 0.4284 0.105 Uiso 0.283(11) 1 calc R U P B 3
H8F H 0.5369 0.6229 0.2802 0.105 Uiso 0.283(11) 1 calc R U P B 3
N3A N 0.6881(12) 0.5940(10) 0.6683(11) 0.065(3) Uani 0.196(2) 1 d D . P A 2
C9A C 0.8209(16) 0.6463(14) 0.7058(15) 0.084(5) Uani 0.196(2) 1 d D . P A 2
H9C H 0.7955 0.7103 0.6924 0.101 Uiso 0.196(2) 1 calc R U P A 2
H9D H 0.8613 0.6301 0.6391 0.101 Uiso 0.196(2) 1 calc R U P A 2
C10A C 0.9353(17) 0.6278(13) 0.8660(16) 0.065(4) Uani 0.196(2) 1 d D . P A 2
H10C H 0.9971 0.5752 0.8747 0.079 Uiso 0.196(2) 1 calc R U P A 2
H10D H 1.0017 0.6796 0.9132 0.079 Uiso 0.196(2) 1 calc R U P A 2
C11A C 0.8390(15) 0.6109(14) 0.9324(18) 0.065(4) Uani 0.196(2) 1 d D . P A 2
H11C H 0.8423 0.6623 0.9942 0.079 Uiso 0.196(2) 1 calc R U P A 2
H11D H 0.8747 0.5577 0.9976 0.079 Uiso 0.196(2) 1 calc R U P A 2
C12A C 0.6816(17) 0.5964(16) 0.8068(12) 0.084(5) Uani 0.196(2) 1 d D . P A 2
H12C H 0.6414 0.5397 0.8211 0.101 Uiso 0.196(2) 1 calc R U P A 2
H12D H 0.6157 0.6454 0.8036 0.101 Uiso 0.196(2) 1 calc R U P A 2
Si1B Si 0.520(2) 0.4498(14) 0.426(2) 0.0485(11) Uani 0.0258(13) 1 d . . P B 3
Si1C Si 0.452(3) 0.528(2) 0.380(4) 0.0485(11) Uani 0.0160(13) 1 d . . P C 4
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'
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
N1 Si1 N2 108.37(12) . . ?
N1 Si1 N3 107.64(12) . . ?
N2 Si1 N3 108.80(12) . . ?
N1 Si1 Si1 109.68(8) . 3_666 ?
N2 Si1 Si1 110.86(10) . 3_666 ?
N3 Si1 Si1 111.38(9) . 3_666 ?
C1 N1 C4 106.9(2) . . ?
C1 N1 Si1 126.0(2) . . ?
C4 N1 Si1 125.62(19) . . ?
N1 C1 C2 104.7(2) . . ?
N1 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
N1 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C3 C2 C1 104.5(3) . . ?
C3 C2 H2A 110.9 . . ?
C1 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C2 C3 C4 106.7(3) . . ?
C2 C3 H3A 110.4 . . ?
C4 C3 H3A 110.4 . . ?
C2 C3 H3B 110.4 . . ?
C4 C3 H3B 110.4 . . ?
H3A C3 H3B 108.6 . . ?
N1 C4 C3 105.2(2) . . ?
N1 C4 H4A 110.7 . . ?
C3 C4 H4A 110.7 . . ?
N1 C4 H4B 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C5 N2 C8 106.6(4) . . ?
C5 N2 Si1 125.4(4) . . ?
C8 N2 Si1 127.3(3) . . ?
N2 C5 C6 107.5(5) . . ?
N2 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
N2 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C7 C6 C5 104.1(6) . . ?
C7 C6 H6A 110.9 . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6B 110.9 . . ?
C5 C6 H6B 110.9 . . ?
H6A C6 H6B 109.0 . . ?
C6 C7 C8 101.3(6) . . ?
C6 C7 H7A 111.5 . . ?
C8 C7 H7A 111.5 . . ?
C6 C7 H7B 111.5 . . ?
C8 C7 H7B 111.5 . . ?
H7A C7 H7B 109.3 . . ?
N2 C8 C7 105.5(4) . . ?
N2 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
N2 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.8 . . ?
C9 N3 C12 109.3(3) . . ?
C9 N3 Si1 125.4(2) . . ?
C12 N3 Si1 125.2(2) . . ?
N3 C9 C10 106.7(3) . . ?
N3 C9 H9A 110.4 . . ?
C10 C9 H9A 110.4 . . ?
N3 C9 H9B 110.4 . . ?
C10 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C11 C10 C9 108.4(3) . . ?
C11 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C10 C11 C12 105.5(3) . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
N3 C12 C11 105.6(3) . . ?
N3 C12 H12A 110.6 . . ?
C11 C12 H12A 110.6 . . ?
N3 C12 H12B 110.6 . . ?
C11 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
N3A Si1A N2A 104.9(7) . . ?
N3A Si1A N1A 115.5(7) . 3_666 ?
N2A Si1A N1A 116.0(7) . 3_666 ?
N3A Si1A Si1A 106.0(5) . 3_666 ?
N2A Si1A Si1A 109.5(7) . 3_666 ?
N1A Si1A Si1A 104.5(5) 3_666 3_666 ?
C4A N1A C1A 109.2(10) . . ?
C4A N1A Si1A 114.3(10) . 3_666 ?
C1A N1A Si1A 132.0(8) . 3_666 ?
N1A C1A C2A 103.6(10) . . ?
N1A C1A H1C 111.0 . . ?
C2A C1A H1C 111.0 . . ?
N1A C1A H1D 111.0 . . ?
C2A C1A H1D 111.0 . . ?
H1C C1A H1D 109.0 . . ?
C3A C2A C1A 106.6(12) . . ?
C3A C2A H2C 110.4 . . ?
C1A C2A H2C 110.4 . . ?
C3A C2A H2D 110.4 . . ?
C1A C2A H2D 110.4 . . ?
H2C C2A H2D 108.6 . . ?
C2A C3A C4A 107.2(12) . . ?
C2A C3A H3C 110.3 . . ?
C4A C3A H3C 110.3 . . ?
C2A C3A H3D 110.3 . . ?
C4A C3A H3D 110.3 . . ?
H3C C3A H3D 108.5 . . ?
N1A C4A C3A 103.9(11) . . ?
N1A C4A H4C 111.0 . . ?
C3A C4A H4C 111.0 . . ?
N1A C4A H4D 111.0 . . ?
C3A C4A H4D 111.0 . . ?
H4C C4A H4D 109.0 . . ?
C8A N2A C5A 106.3(11) . . ?
C8A N2A Si1A 117.9(11) . . ?
C5A N2A Si1A 133.8(12) . . ?
N2A C5A C6A 109.8(15) . . ?
N2A C5A H5C 109.7 . . ?
C6A C5A H5C 109.7 . . ?
N2A C5A H5D 109.7 . . ?
C6A C5A H5D 109.7 . . ?
H5C C5A H5D 108.2 . . ?
C7A C6A C5A 104.4(19) . . ?
C7A C6A H6C 110.9 . . ?
C5A C6A H6C 110.9 . . ?
C7A C6A H6D 110.9 . . ?
C5A C6A H6D 110.9 . . ?
H6C C6A H6D 108.9 . . ?
C6A C7A C8A 104.7(19) . . ?
C6A C7A H7C 110.8 . . ?
C8A C7A H7C 110.8 . . ?
C6A C7A H7D 110.8 . . ?
C8A C7A H7D 110.8 . . ?
H7C C7A H7D 108.9 . . ?
N2A C8A C7A 107.2(15) . . ?
N2A C8A H8C 110.3 . . ?
C7A C8A H8C 110.3 . . ?
N2A C8A H8D 110.3 . . ?
C7A C8A H8D 110.3 . . ?
H8C C8A H8D 108.5 . . ?
C5B N2B C8B 113.0(8) . . ?
C5B N2B Si1B 109.6(10) . . ?
C8B N2B Si1B 124.5(9) . . ?
N2B C5B C6B 103.4(11) . . ?
N2B C5B H5E 111.1 . . ?
C6B C5B H5E 111.1 . . ?
N2B C5B H5F 111.1 . . ?
C6B C5B H5F 111.1 . . ?
H5E C5B H5F 109.0 . . ?
C7B C6B C5B 106.1(13) . . ?
C7B C6B H6E 110.5 . . ?
C5B C6B H6E 110.5 . . ?
C7B C6B H6F 110.5 . . ?
C5B C6B H6F 110.5 . . ?
H6E C6B H6F 108.7 . . ?
C6B C7B C8B 104.9(11) . . ?
C6B C7B H7E 110.8 . . ?
C8B C7B H7E 110.8 . . ?
C6B C7B H7F 110.8 . . ?
C8B C7B H7F 110.8 . . ?
H7E C7B H7F 108.8 . . ?
N2B C8B C7B 104.5(8) . . ?
N2B C8B H8E 110.8 . . ?
C7B C8B H8E 110.8 . . ?
N2B C8B H8F 110.8 . . ?
C7B C8B H8F 110.8 . . ?
H8E C8B H8F 108.9 . . ?
C9A N3A C12A 102.6(10) . . ?
C9A N3A Si1A 125.9(8) . . ?
C12A N3A Si1A 128.5(8) . . ?
N3A C9A C10A 108.3(12) . . ?
N3A C9A H9C 110.0 . . ?
C10A C9A H9C 110.0 . . ?
N3A C9A H9D 110.0 . . ?
C10A C9A H9D 110.0 . . ?
H9C C9A H9D 108.4 . . ?
C11A C10A C9A 101.4(12) . . ?
C11A C10A H10C 111.5 . . ?
C9A C10A H10C 111.5 . . ?
C11A C10A H10D 111.5 . . ?
C9A C10A H10D 111.5 . . ?
H10C C10A H10D 109.3 . . ?
C10A C11A C12A 108.1(12) . . ?
C10A C11A H11C 110.1 . . ?
C12A C11A H11C 110.1 . . ?
C10A C11A H11D 110.1 . . ?
C12A C11A H11D 110.1 . . ?
H11C C11A H11D 108.4 . . ?
N3A C12A C11A 106.9(11) . . ?
N3A C12A H12C 110.3 . . ?
C11A C12A H12C 110.3 . . ?
N3A C12A H12D 110.3 . . ?
C11A C12A H12D 110.3 . . ?
H12C C12A H12D 108.6 . . ?
N2B Si1B Si1B 96.4(13) . 3_666 ?
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 N1 1.719(2) . ?
Si1 N2 1.722(2) . ?
Si1 N3 1.722(3) . ?
Si1 Si1 2.3553(11) 3_666 ?
N1 C1 1.449(3) . ?
N1 C4 1.455(3) . ?
C1 C2 1.504(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.495(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.518(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N2 C5 1.447(4) . ?
N2 C8 1.450(4) . ?
C5 C6 1.502(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.497(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.499(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N3 C9 1.449(3) . ?
N3 C12 1.461(3) . ?
C9 C10 1.487(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.475(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
Si1A N3A 1.710(10) . ?
Si1A N2A 1.718(5) . ?
Si1A N1A 1.763(10) 3_666 ?
Si1A Si1A 2.348(7) 3_666 ?
N1A C4A 1.452(5) . ?
N1A C1A 1.453(5) . ?
N1A Si1A 1.763(10) 3_666 ?
C1A C2A 1.509(5) . ?
C1A H1C 0.9900 . ?
C1A H1D 0.9900 . ?
C2A C3A 1.490(6) . ?
C2A H2C 0.9900 . ?
C2A H2D 0.9900 . ?
C3A C4A 1.509(5) . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
C4A H4C 0.9900 . ?
C4A H4D 0.9900 . ?
N2A C8A 1.444(5) . ?
N2A C5A 1.444(5) . ?
C5A C6A 1.501(5) . ?
C5A H5C 0.9900 . ?
C5A H5D 0.9900 . ?
C6A C7A 1.497(8) . ?
C6A H6C 0.9900 . ?
C6A H6D 0.9900 . ?
C7A C8A 1.499(5) . ?
C7A H7C 0.9900 . ?
C7A H7D 0.9900 . ?
C8A H8C 0.9900 . ?
C8A H8D 0.9900 . ?
N2B C5B 1.445(5) . ?
N2B C8B 1.447(5) . ?
N2B Si1B 1.99(2) . ?
C5B C6B 1.500(5) . ?
C5B H5E 0.9900 . ?
C5B H5F 0.9900 . ?
C6B C7B 1.497(7) . ?
C6B H6E 0.9900 . ?
C6B H6F 0.9900 . ?
C7B C8B 1.500(5) . ?
C7B H7E 0.9900 . ?
C7B H7F 0.9900 . ?
C8B H8E 0.9900 . ?
C8B H8F 0.9900 . ?
N3A C9A 1.451(5) . ?
N3A C12A 1.455(5) . ?
C9A C10A 1.498(5) . ?
C9A H9C 0.9900 . ?
C9A H9D 0.9900 . ?
C10A C11A 1.474(6) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.503(5) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
Si1B Si1B 2.32(4) 3_666 ?
Si1C Si1C 2.31(7) 3_666 ?
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 Si1 N1 C1 85.9(3) . . . . ?
N3 Si1 N1 C1 -31.7(3) . . . . ?
Si1 Si1 N1 C1 -153.0(2) 3_666 . . . ?
N2 Si1 N1 C4 -78.2(2) . . . . ?
N3 Si1 N1 C4 164.3(2) . . . . ?
Si1 Si1 N1 C4 42.9(2) 3_666 . . . ?
C4 N1 C1 C2 -36.0(3) . . . . ?
Si1 N1 C1 C2 157.5(2) . . . . ?
N1 C1 C2 C3 30.0(4) . . . . ?
C1 C2 C3 C4 -13.4(4) . . . . ?
C1 N1 C4 C3 27.1(3) . . . . ?
Si1 N1 C4 C3 -166.3(3) . . . . ?
C2 C3 C4 N1 -7.8(4) . . . . ?
N1 Si1 N2 C5 -28.1(5) . . . . ?
N3 Si1 N2 C5 88.6(5) . . . . ?
Si1 Si1 N2 C5 -148.5(5) 3_666 . . . ?
N1 Si1 N2 C8 162.8(4) . . . . ?
N3 Si1 N2 C8 -80.4(4) . . . . ?
Si1 Si1 N2 C8 42.4(4) 3_666 . . . ?
C8 N2 C5 C6 -5.6(7) . . . . ?
Si1 N2 C5 C6 -176.6(5) . . . . ?
N2 C5 C6 C7 -18.5(9) . . . . ?
C5 C6 C7 C8 34.1(9) . . . . ?
C5 N2 C8 C7 27.8(7) . . . . ?
Si1 N2 C8 C7 -161.5(4) . . . . ?
C6 C7 C8 N2 -38.6(9) . . . . ?
N1 Si1 N3 C9 105.5(4) . . . . ?
N2 Si1 N3 C9 -11.8(4) . . . . ?
Si1 Si1 N3 C9 -134.3(3) 3_666 . . . ?
N1 Si1 N3 C12 -73.1(3) . . . . ?
N2 Si1 N3 C12 169.7(3) . . . . ?
Si1 Si1 N3 C12 47.2(3) 3_666 . . . ?
C12 N3 C9 C10 -11.9(6) . . . . ?
Si1 N3 C9 C10 169.4(4) . . . . ?
N3 C9 C10 C11 -1.8(6) . . . . ?
C9 C10 C11 C12 14.0(5) . . . . ?
C9 N3 C12 C11 20.5(5) . . . . ?
Si1 N3 C12 C11 -160.8(3) . . . . ?
C10 C11 C12 N3 -20.9(4) . . . . ?
C4A N1A C1A C2A 31.6(19) . . . . ?
Si1A N1A C1A C2A -174.4(15) 3_666 . . . ?
N1A C1A C2A C3A -21(2) . . . . ?
C1A C2A C3A C4A 4(3) . . . . ?
C1A N1A C4A C3A -29.4(19) . . . . ?
Si1A N1A C4A C3A 171.6(14) 3_666 . . . ?
C2A C3A C4A N1A 15(2) . . . . ?
N3A Si1A N2A C8A -128.6(18) . . . . ?
N1A Si1A N2A C8A 0(2) 3_666 . . . ?
Si1A Si1A N2A C8A 118.0(17) 3_666 . . . ?
N3A Si1A N2A C5A 70(2) . . . . ?
N1A Si1A N2A C5A -161(2) 3_666 . . . ?
Si1A Si1A N2A C5A -43(2) 3_666 . . . ?
C8A N2A C5A C6A 11(3) . . . . ?
Si1A N2A C5A C6A 173.8(19) . . . . ?
N2A C5A C6A C7A 7(3) . . . . ?
C5A C6A C7A C8A -21(3) . . . . ?
C5A N2A C8A C7A -24(3) . . . . ?
Si1A N2A C8A C7A 169.5(18) . . . . ?
C6A C7A C8A N2A 28(3) . . . . ?
C8B N2B C5B C6B -11.8(17) . . . . ?
Si1B N2B C5B C6B 131.7(13) . . . . ?
N2B C5B C6B C7B 25(2) . . . . ?
C5B C6B C7B C8B -29(2) . . . . ?
C5B N2B C8B C7B -6.0(17) . . . . ?
Si1B N2B C8B C7B -143.2(11) . . . . ?
C6B C7B C8B N2B 21.4(19) . . . . ?
N2A Si1A N3A C9A 34.1(18) . . . . ?
N1A Si1A N3A C9A -94.9(16) 3_666 . . . ?
Si1A Si1A N3A C9A 149.9(15) 3_666 . . . ?
N2A Si1A N3A C12A -168.9(17) . . . . ?
N1A Si1A N3A C12A 62.1(18) 3_666 . . . ?
Si1A Si1A N3A C12A -53.2(17) 3_666 . . . ?
C12A N3A C9A C10A 37(2) . . . . ?
Si1A N3A C9A C10A -161.8(13) . . . . ?
N3A C9A C10A C11A -31.9(19) . . . . ?
C9A C10A C11A C12A 14.6(19) . . . . ?
C9A N3A C12A C11A -26(2) . . . . ?
Si1A N3A C12A C11A 173.1(15) . . . . ?
C10A C11A C12A N3A 7(2) . . . . ?
