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#$Date: 2025-04-05 06:15:08 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717857.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_7717857
loop_
_publ_author_name
'Dodonov, Vladimir A.'
'Kryuchenkova, Alina A.'
'Kushnerova, Olga A.'
'Baranov, Evgeny V.'
'Zhao, Yanxia'
'Osmanov, Vladimir K.'
'Fedushkin, Igor L.'
_publ_section_title
;
 Cooperative and non-cooperative additions involving a silicon atom and a
 redox-active ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3921
_journal_page_last               3929
_journal_paper_doi               10.1039/d4dt03409k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C72 H82 N4 O Si2, 2(C7 H8)'
_chemical_formula_sum            'C86 H98 N4 O Si2'
_chemical_formula_weight         1259.86
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-31 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.888(2)
_cell_angle_beta                 90.283(2)
_cell_angle_gamma                97.188(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1978(3)
_cell_length_b                   12.8300(3)
_cell_length_c                   23.1565(6)
_cell_measurement_reflns_used    14644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3940
_cell_measurement_theta_min      2.3120
_cell_volume                     3593.36(15)
_computing_cell_refinement       APEX3
_computing_data_collection       APEX3
_computing_data_reduction        'CrysAlis Pro 1.171.41.121a'
_computing_structure_refinement  'SHELXL 2018/3'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53173
_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         25.964
_diffrn_reflns_theta_min         2.172
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       prism
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL 2018/3'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         14049
_refine_ls_number_restraints     944
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0679
_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)+(0.0761P)²+3.4748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10414
_reflns_number_total             14049
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03409k3.cif
_cod_data_source_block           sihbiano
_cod_depositor_comments
'Adding full bibliography for 7717857--7717862.cif.'
_cod_database_code               7717857
_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   0.986
_shelx_estimated_absorpt_t_max   0.989
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 0.70215(6) 0.24945(6) 0.18157(3) 0.02939(19) Uani 1 1 d D . . . .
H1A H 0.771(2) 0.3171(19) 0.1382(10) 0.035 Uiso 1 1 d D U . . .
Si2 Si 0.83692(6) 0.33848(6) 0.29419(3) 0.03002(19) Uani 1 1 d D . . . .
H2A H 0.9454(18) 0.298(2) 0.2761(11) 0.036 Uiso 1 1 d D U . . .
O1 O 0.74876(15) 0.28850(14) 0.24545(8) 0.0326(4) Uani 1 1 d . . . . .
N1 N 0.70076(17) 0.11582(16) 0.16822(9) 0.0266(5) Uani 1 1 d . . . . .
N2 N 0.56022(17) 0.24856(16) 0.17495(9) 0.0276(5) Uani 1 1 d . . . . .
N3 N 0.84664(17) 0.47380(16) 0.30209(9) 0.0266(5) Uani 1 1 d . . . . .
N4 N 0.79285(17) 0.31250(16) 0.36416(9) 0.0263(5) Uani 1 1 d . . . . .
C1 C 0.5890(2) 0.0725(2) 0.16223(10) 0.0264(5) Uani 1 1 d . . . . .
C2 C 0.5149(2) 0.1433(2) 0.16631(11) 0.0275(5) Uani 1 1 d . . . . .
C3 C 0.4027(2) 0.0894(2) 0.16059(11) 0.0299(6) Uani 1 1 d . . . . .
C4 C 0.4174(2) -0.0187(2) 0.15241(11) 0.0287(6) Uani 1 1 d . . . . .
C5 C 0.5311(2) -0.0333(2) 0.15298(10) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.5578(2) -0.1332(2) 0.14319(11) 0.0316(6) Uani 1 1 d . . . . .
H6A H 0.632789 -0.146116 0.142572 0.038 Uiso 1 1 calc R U . . .
C7 C 0.4708(2) -0.2169(2) 0.13401(11) 0.0347(6) Uani 1 1 d . . . . .
H7A H 0.489264 -0.286134 0.127780 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3613(2) -0.2018(2) 0.13377(12) 0.0364(6) Uani 1 1 d . . . . .
H8A H 0.305710 -0.260017 0.127695 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3313(2) -0.0987(2) 0.14266(11) 0.0338(6) Uani 1 1 d . . . . .
C10 C 0.2230(2) -0.0678(2) 0.14179(13) 0.0401(7) Uani 1 1 d . . . . .
H10A H 0.160719 -0.119388 0.135662 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2081(2) 0.0357(2) 0.14971(13) 0.0416(7) Uani 1 1 d . . . . .
H11A H 0.135054 0.053970 0.148943 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2971(2) 0.1164(2) 0.15897(12) 0.0370(7) Uani 1 1 d . . . . .
H12A H 0.284245 0.187620 0.163970 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7843(2) 0.05630(19) 0.14480(11) 0.0256(5) Uani 1 1 d . . . . .
C14 C 0.8487(2) 0.0057(2) 0.18256(11) 0.0287(6) Uani 1 1 d . . . . .
C15 C 0.9198(2) -0.0600(2) 0.15802(13) 0.0362(6) Uani 1 1 d . . . . .
H15A H 0.964400 -0.095576 0.182489 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9267(2) -0.0743(2) 0.09891(13) 0.0421(7) Uani 1 1 d . . . . .
H16A H 0.973348 -0.121852 0.083275 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8666(2) -0.0204(2) 0.06244(13) 0.0400(7) Uani 1 1 d . . . . .
H17A H 0.874047 -0.029217 0.021816 0.048 Uiso 1 1 calc R U . . .
C18 C 0.7947(2) 0.0472(2) 0.08447(11) 0.0308(6) Uani 1 1 d . . . . .
C19 C 0.8402(2) 0.0183(2) 0.24797(11) 0.0333(6) Uani 1 1 d . . . . .
H19A H 0.800249 0.080450 0.256377 0.040 Uiso 1 1 calc R U . . .
C20 C 0.7720(3) -0.0767(2) 0.27231(13) 0.0492(8) Uani 1 1 d . . . . .
H20A H 0.764627 -0.065996 0.314141 0.074 Uiso 1 1 calc R U . . .
H20B H 0.808698 -0.139352 0.264433 0.074 Uiso 1 1 calc R U . . .
H20C H 0.698566 -0.086308 0.254127 0.074 Uiso 1 1 calc R U . . .
C21 C 0.9531(3) 0.0399(3) 0.27745(15) 0.0569(9) Uani 1 1 d . . . . .
H21A H 0.994612 0.102584 0.261436 0.085 Uiso 1 1 calc R U . . .
H21B H 0.993763 -0.020534 0.270823 0.085 Uiso 1 1 calc R U . . .
H21C H 0.943462 0.051596 0.319055 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7317(2) 0.1082(2) 0.04308(12) 0.0370(7) Uani 1 1 d . . . . .
H22A H 0.687112 0.153473 0.066949 0.044 Uiso 1 1 calc R U . . .
C23 C 0.6515(3) 0.0358(3) 0.00474(13) 0.0476(8) Uani 1 1 d . . . . .
H23A H 0.599831 -0.007803 0.028962 0.071 Uiso 1 1 calc R U . . .
H23B H 0.692759 -0.009464 -0.019488 0.071 Uiso 1 1 calc R U . . .
H23C H 0.610180 0.078112 -0.019920 0.071 Uiso 1 1 calc R U . . .
C24 C 0.8112(3) 0.1810(3) 0.00713(13) 0.0466(8) Uani 1 1 d . . . . .
H24A H 0.856595 0.231305 0.032868 0.070 Uiso 1 1 calc R U . . .
H24B H 0.768847 0.219157 -0.019277 0.070 Uiso 1 1 calc R U . . .
H24C H 0.859096 0.139194 -0.015238 0.070 Uiso 1 1 calc R U . . .
C25 C 0.4928(2) 0.3326(2) 0.16750(11) 0.0281(6) Uani 1 1 d . . . . .
C26 C 0.4615(2) 0.3561(2) 0.11120(12) 0.0325(6) Uani 1 1 d . . . . .
C27 C 0.3964(2) 0.4371(2) 0.10538(13) 0.0367(6) Uani 1 1 d . . . . .
H27A H 0.373696 0.454238 0.067937 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3643(2) 0.4930(2) 0.15315(13) 0.0380(7) Uani 1 1 d . . . . .
H28A H 0.321523 0.549133 0.148298 0.046 Uiso 1 1 calc R U . . .
C29 C 0.3944(2) 0.4672(2) 0.20771(13) 0.0365(6) Uani 1 1 d . . . . .
H29A H 0.371642 0.505900 0.240214 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4574(2) 0.3857(2) 0.21642(12) 0.0311(6) Uani 1 1 d . . . . .
C31 C 0.4942(3) 0.2961(2) 0.05774(12) 0.0400(7) Uani 1 1 d . . . . .
H31A H 0.522686 0.230828 0.070677 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3960(3) 0.2627(3) 0.01685(15) 0.0581(9) Uani 1 1 d . . . . .
H32A H 0.335520 0.224625 0.038339 0.087 Uiso 1 1 calc R U . . .
H32B H 0.418746 0.216888 -0.014395 0.087 Uiso 1 1 calc R U . . .
H32C H 0.371051 0.325211 0.000459 0.087 Uiso 1 1 calc R U . . .
C33 C 0.5864(3) 0.3597(3) 0.02541(14) 0.0548(9) Uani 1 1 d . . . . .
H33A H 0.651459 0.375160 0.050697 0.082 Uiso 1 1 calc R U . . .
H33B H 0.561691 0.425644 0.013605 0.082 Uiso 1 1 calc R U . . .
H33C H 0.605502 0.319195 -0.008906 0.082 Uiso 1 1 calc R U . . .
C34 C 0.4767(2) 0.3506(2) 0.27747(12) 0.0365(7) Uani 1 1 d . . . . .
H34A H 0.535759 0.303190 0.275822 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3710(3) 0.2874(2) 0.29871(13) 0.0451(7) Uani 1 1 d . . . . .
H35A H 0.351704 0.225348 0.273113 0.068 Uiso 1 1 calc R U . . .
H35B H 0.310680 0.331157 0.298573 0.068 Uiso 1 1 calc R U . . .
H35C H 0.382769 0.264981 0.338079 0.068 Uiso 1 1 calc R U . . .
C36 C 0.5137(3) 0.4409(3) 0.31998(13) 0.0445(7) Uani 1 1 d . . . . .
H36A H 0.527008 0.413034 0.357933 0.067 Uiso 1 1 calc R U . . .
H36B H 0.456007 0.487479 0.323172 0.067 Uiso 1 1 calc R U . . .
H36C H 0.582016 0.480541 0.306293 0.067 Uiso 1 1 calc R U . . .
C37 C 0.8057(2) 0.4954(2) 0.35761(10) 0.0256(5) Uani 1 1 d . . . . .
C38 C 0.77719(19) 0.41079(19) 0.39036(10) 0.0241(5) Uani 1 1 d . . . . .
C39 C 0.72557(19) 0.4435(2) 0.44365(11) 0.0255(5) Uani 1 1 d . . . . .
C40 C 0.7276(2) 0.5545(2) 0.43937(11) 0.0260(5) Uani 1 1 d . . . . .
C41 C 0.7781(2) 0.5909(2) 0.38704(11) 0.0266(5) Uani 1 1 d . . . . .
C42 C 0.7900(2) 0.6968(2) 0.37790(12) 0.0315(6) Uani 1 1 d . . . . .
H42A H 0.824246 0.724098 0.343874 0.038 Uiso 1 1 calc R U . . .
C43 C 0.7504(2) 0.7646(2) 0.42006(12) 0.0342(6) Uani 1 1 d . . . . .
H43A H 0.758455 0.837876 0.413586 0.041 Uiso 1 1 calc R U . . .
C44 C 0.7009(2) 0.7289(2) 0.46998(12) 0.0338(6) Uani 1 1 d . . . . .
H44A H 0.674798 0.777141 0.497055 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6886(2) 0.6198(2) 0.48115(11) 0.0288(6) Uani 1 1 d . . . . .
C46 C 0.6418(2) 0.5694(2) 0.53106(12) 0.0326(6) Uani 1 1 d . . . . .
H46A H 0.612579 0.609853 0.561001 0.039 Uiso 1 1 calc R U . . .
C47 C 0.6390(2) 0.4630(2) 0.53592(11) 0.0331(6) Uani 1 1 d . . . . .
H47A H 0.607073 0.431283 0.569408 0.040 Uiso 1 1 calc R U . . .
C48 C 0.6821(2) 0.3978(2) 0.49281(11) 0.0299(6) Uani 1 1 d . . . . .
H48A H 0.680758 0.324515 0.497895 0.036 Uiso 1 1 calc R U . . .
C49 C 0.9098(2) 0.5547(2) 0.27006(11) 0.0295(6) Uani 1 1 d . . . . .
C50 C 0.8624(2) 0.5934(2) 0.22083(12) 0.0359(6) Uani 1 1 d . . . . .
C51 C 0.9276(3) 0.6685(3) 0.18988(15) 0.0507(8) Uani 1 1 d . . . . .
H51A H 0.898109 0.695254 0.156144 0.061 Uiso 1 1 calc R U . . .
C52 C 1.0337(3) 0.7048(3) 0.20720(18) 0.0642(11) Uani 1 1 d . . . . .
H52A H 1.076877 0.755556 0.185050 0.077 Uiso 1 1 calc R U . . .
C53 C 1.0783(3) 0.6687(2) 0.25617(16) 0.0497(8) Uani 1 1 d . . . . .
H53A H 1.151416 0.695564 0.267835 0.060 Uiso 1 1 calc R U . . .
C54 C 1.0174(2) 0.5930(2) 0.28892(13) 0.0358(6) Uani 1 1 d . . . . .
C55 C 0.7425(3) 0.5609(2) 0.20292(12) 0.0383(7) Uani 1 1 d . . . . .
H55A H 0.717702 0.490837 0.219365 0.046 Uiso 1 1 calc R U . . .
C56 C 0.7239(4) 0.5518(3) 0.13807(14) 0.0604(10) Uani 1 1 d . . . . .
H56A H 0.647264 0.522105 0.129743 0.091 Uiso 1 1 calc R U . . .
H56B H 0.774106 0.505873 0.120794 0.091 Uiso 1 1 calc R U . . .
H56C H 0.738233 0.621702 0.121758 0.091 Uiso 1 1 calc R U . . .
C57 C 0.6699(3) 0.6404(2) 0.22816(14) 0.0462(8) Uani 1 1 d . . . . .
H57A H 0.592188 0.616446 0.218838 0.069 Uiso 1 1 calc R U . . .
H57B H 0.691309 0.709176 0.211545 0.069 Uiso 1 1 calc R U . . .
H57C H 0.679866 0.646341 0.270215 0.069 Uiso 1 1 calc R U . . .
C58 C 1.0703(2) 0.5558(2) 0.34248(13) 0.0367(6) Uani 1 1 d . . . . .
H58A H 1.013595 0.506227 0.362078 0.044 Uiso 1 1 calc R U . . .
C59 C 1.1674(3) 0.4961(3) 0.32662(16) 0.0521(8) Uani 1 1 d . . . . .
H59A H 1.200121 0.472656 0.361886 0.078 Uiso 1 1 calc R U . . .
H59B H 1.223129 0.542573 0.306231 0.078 Uiso 1 1 calc R U . . .
H59C H 1.141165 0.434964 0.301559 0.078 Uiso 1 1 calc R U . . .
C60 C 1.1078(3) 0.6471(3) 0.38498(16) 0.0544(9) Uani 1 1 d . . . . .
H60A H 1.135088 0.619752 0.420596 0.082 Uiso 1 1 calc R U . . .
H60B H 1.045218 0.685801 0.393940 0.082 Uiso 1 1 calc R U . . .
H60C H 1.166989 0.694438 0.367659 0.082 Uiso 1 1 calc R U . . .
C61 C 0.8010(2) 0.22142(19) 0.39846(11) 0.0266(5) Uani 1 1 d . . . . .
C62 C 0.7069(2) 0.1486(2) 0.40566(11) 0.0293(6) Uani 1 1 d . . . . .
C63 C 0.7179(2) 0.0607(2) 0.43844(12) 0.0360(6) Uani 1 1 d . . . . .
H63A H 0.655798 0.009206 0.443164 0.043 Uiso 1 1 calc R U . . .
C64 C 0.8177(3) 0.0475(2) 0.46404(13) 0.0398(7) Uani 1 1 d . . . . .
H64A H 0.823305 -0.012296 0.486488 0.048 Uiso 1 1 calc R U . . .
C65 C 0.9092(2) 0.1209(2) 0.45710(12) 0.0375(7) Uani 1 1 d . . . . .
H65A H 0.976927 0.111431 0.475398 0.045 Uiso 1 1 calc R U . . .
C66 C 0.9039(2) 0.2088(2) 0.42371(11) 0.0292(6) Uani 1 1 d . . . . .
C67 C 0.5954(2) 0.1621(2) 0.37984(11) 0.0307(6) Uani 1 1 d . . . . .
H67A H 0.599707 0.235212 0.365550 0.037 Uiso 1 1 calc R U . . .
C68 C 0.5664(2) 0.0857(2) 0.32831(12) 0.0357(6) Uani 1 1 d . . . . .
H68A H 0.493640 0.095645 0.312851 0.054 Uiso 1 1 calc R U . . .
H68B H 0.564893 0.013326 0.340868 0.054 Uiso 1 1 calc R U . . .
H68C H 0.622110 0.099154 0.298221 0.054 Uiso 1 1 calc R U . . .
C69 C 0.5038(2) 0.1488(3) 0.42520(13) 0.0410(7) Uani 1 1 d . . . . .
H69A H 0.433376 0.160390 0.407526 0.062 Uiso 1 1 calc R U . . .
H69B H 0.521905 0.200033 0.457226 0.062 Uiso 1 1 calc R U . . .
H69C H 0.497714 0.077523 0.439825 0.062 Uiso 1 1 calc R U . . .
C70 C 1.0065(2) 0.2870(2) 0.41664(12) 0.0332(6) Uani 1 1 d . . . . .
H70A H 0.992924 0.331176 0.383200 0.040 Uiso 1 1 calc R U . . .
C71 C 1.1093(2) 0.2335(2) 0.40280(14) 0.0433(7) Uani 1 1 d . . . . .
H71A H 1.094706 0.186918 0.368516 0.065 Uiso 1 1 calc R U . . .
H71B H 1.127177 0.192358 0.435688 0.065 Uiso 1 1 calc R U . . .
H71C H 1.171678 0.287158 0.395352 0.065 Uiso 1 1 calc R U . . .
C72 C 1.0272(2) 0.3605(2) 0.46995(13) 0.0406(7) Uani 1 1 d . . . . .
H72A H 1.090131 0.413810 0.462972 0.061 Uiso 1 1 calc R U . . .
H72B H 1.043307 0.319836 0.503343 0.061 Uiso 1 1 calc R U . . .
H72C H 0.961258 0.395108 0.477686 0.061 Uiso 1 1 calc R U . . .
C1S C 0.31220(15) -0.10755(16) 0.35146(9) 0.0518(8) Uani 1 1 d DG . . . .
C2S C 0.34809(18) -0.14240(19) 0.29817(7) 0.0609(10) Uani 1 1 d DG . . . .
H2SA H 0.315323 -0.122448 0.263592 0.073 Uiso 1 1 calc R U . . .
C3S C 0.43192(19) -0.20644(19) 0.29549(7) 0.0652(10) Uani 1 1 d DG . . . .
H3SA H 0.456449 -0.230257 0.259067 0.078 Uiso 1 1 calc R U . . .
C4S C 0.47986(16) -0.23563(16) 0.34608(9) 0.0518(8) Uani 1 1 d DG . . . .
H4SA H 0.537156 -0.279403 0.344248 0.062 Uiso 1 1 calc R U . . .
C5S C 0.44397(15) -0.20079(16) 0.39937(7) 0.0409(7) Uani 1 1 d DG . . . .
H5SA H 0.476739 -0.220742 0.433954 0.049 Uiso 1 1 calc R U . . .
C6S C 0.36014(16) -0.13675(16) 0.40206(7) 0.0415(7) Uani 1 1 d DG . . . .
H6SA H 0.335614 -0.112932 0.438480 0.050 Uiso 1 1 calc R U . . .
C7S C 0.2218(3) -0.0371(4) 0.3549(2) 0.0958(16) Uani 1 1 d D . . . .
H7SA H 0.208177 -0.011503 0.316442 0.144 Uiso 1 1 calc R U . . .
H7SB H 0.244568 0.022739 0.381507 0.144 Uiso 1 1 calc R U . . .
H7SC H 0.153925 -0.076964 0.369005 0.144 Uiso 1 1 calc R U . . .
C8S C 0.0740(4) 0.3600(4) 0.10547(18) 0.0771(19) Uani 0.658(6) 1 d DG U P A 1
C9S C 0.1052(4) 0.3225(3) 0.0518(2) 0.076(2) Uani 0.658(6) 1 d DG U P A 1
H9SA H 0.106197 0.249251 0.044874 0.091 Uiso 0.658(6) 1 calc R U P A 1
C10S C 0.1350(4) 0.3923(4) 0.00823(16) 0.088(2) Uani 0.658(6) 1 d DG U P A 1
H10B H 0.156282 0.366685 -0.028460 0.105 Uiso 0.658(6) 1 calc R U P A 1
C11S C 0.1335(4) 0.4995(4) 0.01835(19) 0.084(2) Uani 0.658(6) 1 d DG U P A 1
H11B H 0.153830 0.547164 -0.011425 0.101 Uiso 0.658(6) 1 calc R U P A 1
C12S C 0.1023(4) 0.5369(3) 0.0720(2) 0.085(2) Uani 0.658(6) 1 d DG U P A 1
H12B H 0.101292 0.610211 0.078945 0.102 Uiso 0.658(6) 1 calc R U P A 1
C13S C 0.0725(4) 0.4672(4) 0.11559(17) 0.096(3) Uani 0.658(6) 1 d DG U P A 1
H13A H 0.051206 0.492779 0.152280 0.116 Uiso 0.658(6) 1 calc R U P A 1
C14S C 0.0415(7) 0.2828(5) 0.1523(3) 0.081(2) Uani 0.658(6) 1 d D U P A 1
H14A H 0.013760 0.214158 0.134504 0.122 Uiso 0.658(6) 1 calc R U P A 1
H14B H -0.016427 0.308341 0.176086 0.122 Uiso 0.658(6) 1 calc R U P A 1
H14C H 0.106119 0.276063 0.176522 0.122 Uiso 0.658(6) 1 calc R U P A 1
C8* C 0.0687(8) 0.4422(7) 0.1209(4) 0.067(4) Uani 0.342(6) 1 d DG U P A 2
C9* C 0.1058(6) 0.4415(6) 0.0643(4) 0.056(3) Uani 0.342(6) 1 d DG U P A 2
H9*A H 0.125616 0.505883 0.045607 0.067 Uiso 0.342(6) 1 calc R U P A 2
C10* C 0.1140(8) 0.3465(9) 0.0350(4) 0.095(5) Uani 0.342(6) 1 d DG U P A 2
H10C H 0.139392 0.346022 -0.003764 0.114 Uiso 0.342(6) 1 calc R U P A 2
C11* C 0.0851(9) 0.2523(6) 0.0623(6) 0.091(4) Uani 0.342(6) 1 d DG U P A 2
H11C H 0.090684 0.187403 0.042233 0.109 Uiso 0.342(6) 1 calc R U P A 2
C12* C 0.0480(9) 0.2530(7) 0.1189(6) 0.098(4) Uani 0.342(6) 1 d DG U P A 2
H12C H 0.028198 0.188644 0.137601 0.117 Uiso 0.342(6) 1 calc R U P A 2
C13* C 0.0398(10) 0.3480(10) 0.1483(4) 0.108(5) Uani 0.342(6) 1 d DG U P A 2
H13B H 0.014421 0.348503 0.186973 0.130 Uiso 0.342(6) 1 calc R U P A 2
C14* C 0.047(3) 0.5451(11) 0.1496(11) 0.314(15) Uani 0.342(6) 1 d D U P A 2
H14D H 0.008477 0.585125 0.122264 0.470 Uiso 0.342(6) 1 calc R U P A 2
H14E H 0.117044 0.585941 0.161445 0.470 Uiso 0.342(6) 1 calc R U P A 2
H14F H 0.000542 0.530970 0.183630 0.470 Uiso 0.342(6) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Si1 N1 113.36(10) . . ?
O1 Si1 N2 112.79(10) . . ?
N1 Si1 N2 95.47(10) . . ?
O1 Si1 H1A 106.7(10) . . ?
N1 Si1 H1A 113.4(10) . . ?
N2 Si1 H1A 115.1(10) . . ?
O1 Si2 N3 113.96(10) . . ?
O1 Si2 N4 113.00(10) . . ?
N3 Si2 N4 96.02(10) . . ?
O1 Si2 H2A 104.1(10) . . ?
N3 Si2 H2A 113.9(10) . . ?
N4 Si2 H2A 116.3(10) . . ?
Si2 O1 Si1 157.86(13) . . ?
C1 N1 C13 118.3(2) . . ?
C1 N1 Si1 106.90(16) . . ?
C13 N1 Si1 130.98(17) . . ?
C2 N2 C25 120.6(2) . . ?
C2 N2 Si1 106.76(16) . . ?
C25 N2 Si1 131.69(18) . . ?
C37 N3 C49 121.2(2) . . ?
C37 N3 Si2 106.31(16) . . ?
C49 N3 Si2 130.26(17) . . ?
C38 N4 C61 121.2(2) . . ?
C38 N4 Si2 106.14(16) . . ?
C61 N4 Si2 130.07(17) . . ?
C2 C1 N1 115.0(2) . . ?
C2 C1 C5 110.0(2) . . ?
N1 C1 C5 135.0(2) . . ?
C1 C2 N2 115.7(2) . . ?
C1 C2 C3 110.0(2) . . ?
N2 C2 C3 134.3(2) . . ?
C12 C3 C4 118.5(2) . . ?
C12 C3 C2 137.4(3) . . ?
C4 C3 C2 104.1(2) . . ?
C9 C4 C5 124.4(2) . . ?
C9 C4 C3 123.8(2) . . ?
C5 C4 C3 111.7(2) . . ?
C6 C5 C4 118.1(2) . . ?
C6 C5 C1 137.7(2) . . ?
C4 C5 C1 104.2(2) . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C8 C7 C6 122.8(3) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C4 C9 C8 116.3(3) . . ?
C4 C9 C10 116.1(3) . . ?
C8 C9 C10 127.6(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 122.7(3) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 118.5(3) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C14 C13 C18 122.1(2) . . ?
C14 C13 N1 119.2(2) . . ?
C18 C13 N1 118.6(2) . . ?
C15 C14 C13 117.3(2) . . ?
C15 C14 C19 120.4(2) . . ?
C13 C14 C19 122.2(2) . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C17 C18 C13 117.8(2) . . ?
C17 C18 C22 119.5(2) . . ?
C13 C18 C22 122.7(2) . . ?
C20 C19 C14 110.5(2) . . ?
C20 C19 C21 111.3(3) . . ?
C14 C19 C21 112.4(2) . . ?
C20 C19 H19A 107.4 . . ?
C14 C19 H19A 107.4 . . ?
C21 C19 H19A 107.4 . . ?
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 . . ?
C18 C22 C23 112.0(2) . . ?
C18 C22 C24 110.9(2) . . ?
C23 C22 C24 111.4(2) . . ?
C18 C22 H22A 107.4 . . ?
C23 C22 H22A 107.4 . . ?
C24 C22 H22A 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 121.8(2) . . ?
C30 C25 N2 119.2(2) . . ?
C26 C25 N2 118.9(2) . . ?
C27 C26 C25 117.7(2) . . ?
C27 C26 C31 119.6(2) . . ?
C25 C26 C31 122.8(2) . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29A 119.2 . . ?
C30 C29 H29A 119.2 . . ?
C29 C30 C25 117.7(2) . . ?
C29 C30 C34 119.9(2) . . ?
C25 C30 C34 122.1(2) . . ?
C26 C31 C33 111.3(3) . . ?
C26 C31 C32 112.4(3) . . ?
C33 C31 C32 109.8(3) . . ?
C26 C31 H31A 107.7 . . ?
C33 C31 H31A 107.7 . . ?
C32 C31 H31A 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C30 113.5(2) . . ?
C36 C34 C35 110.0(2) . . ?
C30 C34 C35 109.1(2) . . ?
C36 C34 H34A 108.0 . . ?
C30 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
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 . . ?
C38 C37 N3 115.9(2) . . ?
C38 C37 C41 110.5(2) . . ?
N3 C37 C41 133.5(2) . . ?
C37 C38 N4 115.3(2) . . ?
C37 C38 C39 109.8(2) . . ?
N4 C38 C39 134.5(2) . . ?
C48 C39 C40 117.9(2) . . ?
C48 C39 C38 137.8(2) . . ?
C40 C39 C38 104.2(2) . . ?
C45 C40 C41 123.8(2) . . ?
C45 C40 C39 124.7(2) . . ?
C41 C40 C39 111.5(2) . . ?
C42 C41 C40 118.2(2) . . ?
C42 C41 C37 137.8(2) . . ?
C40 C41 C37 104.0(2) . . ?
C41 C42 C43 118.7(3) . . ?
C41 C42 H42A 120.6 . . ?
C43 C42 H42A 120.6 . . ?
C44 C43 C42 122.7(3) . . ?
C44 C43 H43A 118.6 . . ?
C42 C43 H43A 118.6 . . ?
C43 C44 C45 120.0(2) . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C40 C45 C44 116.6(2) . . ?
C40 C45 C46 115.9(2) . . ?
C44 C45 C46 127.6(2) . . ?
C47 C46 C45 120.3(2) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C46 C47 C48 122.7(2) . . ?
C46 C47 H47A 118.7 . . ?
C48 C47 H47A 118.7 . . ?
C39 C48 C47 118.5(2) . . ?
C39 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
C54 C49 C50 121.7(2) . . ?
C54 C49 N3 119.0(2) . . ?
C50 C49 N3 119.4(2) . . ?
C51 C50 C49 117.6(3) . . ?
C51 C50 C55 119.7(3) . . ?
C49 C50 C55 122.6(2) . . ?
C52 C51 C50 121.2(3) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C51 C52 C53 120.8(3) . . ?
C51 C52 H52A 119.6 . . ?
C53 C52 H52A 119.6 . . ?
C52 C53 C54 120.8(3) . . ?
C52 C53 H53A 119.6 . . ?
C54 C53 H53A 119.6 . . ?
C53 C54 C49 117.9(3) . . ?
C53 C54 C58 118.7(3) . . ?
C49 C54 C58 123.4(2) . . ?
C56 C55 C50 114.0(3) . . ?
C56 C55 C57 108.3(3) . . ?
C50 C55 C57 109.8(2) . . ?
C56 C55 H55A 108.2 . . ?
C50 C55 H55A 108.2 . . ?
C57 C55 H55A 108.2 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C59 110.9(2) . . ?
C54 C58 C60 111.6(3) . . ?
C59 C58 C60 110.4(3) . . ?
C54 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
C60 C58 H58A 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 122.0(2) . . ?
C62 C61 N4 119.1(2) . . ?
C66 C61 N4 118.9(2) . . ?
C63 C62 C61 117.7(2) . . ?
C63 C62 C67 119.6(2) . . ?
C61 C62 C67 122.7(2) . . ?
C64 C63 C62 121.1(3) . . ?
C64 C63 H63A 119.4 . . ?
C62 C63 H63A 119.4 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64A 119.9 . . ?
C63 C64 H64A 119.9 . . ?
C64 C65 C66 121.2(3) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C65 C66 C61 117.7(2) . . ?
C65 C66 C70 119.6(2) . . ?
C61 C66 C70 122.7(2) . . ?
C62 C67 C68 111.3(2) . . ?
C62 C67 C69 111.5(2) . . ?
C68 C67 C69 110.3(2) . . ?
C62 C67 H67A 107.9 . . ?
C68 C67 H67A 107.9 . . ?
C69 C67 H67A 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 111.2(2) . . ?
C66 C70 C71 112.6(2) . . ?
C72 C70 C71 110.6(2) . . ?
C66 C70 H70A 107.4 . . ?
C72 C70 H70A 107.4 . . ?
C71 C70 H70A 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 120.5(2) . . ?
C6S C1S C7S 119.5(2) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C13S 120.0 . . ?
C9S C8S C14S 119.2(4) . . ?
C13S C8S C14S 120.8(4) . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C11S C10S H10B 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C10S C11S H11B 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C12S C13S C8S 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C8S C13S H13A 120.0 . . ?
C8S C14S H14A 109.5 . . ?
C8S C14S H14B 109.5 . . ?
H14A C14S H14B 109.5 . . ?
C8S C14S H14C 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
C9* C8* C13* 120.0 . . ?
C9* C8* C14* 119.2(6) . . ?
C13* C8* C14* 120.4(5) . . ?
C8* C9* C10* 120.0 . . ?
C8* C9* H9*A 120.0 . . ?
C10* C9* H9*A 120.0 . . ?
C11* C10* C9* 120.0 . . ?
C11* C10* H10C 120.0 . . ?
C9* C10* H10C 120.0 . . ?
C10* C11* C12* 120.0 . . ?
C10* C11* H11C 120.0 . . ?
C12* C11* H11C 120.0 . . ?
C13* C12* C11* 120.0 . . ?
C13* C12* H12C 120.0 . . ?
C11* C12* H12C 120.0 . . ?
C12* C13* C8* 120.0 . . ?
C12* C13* H13B 120.0 . . ?
C8* C13* H13B 120.0 . . ?
C8* C14* H14D 109.5 . . ?
C8* C14* H14E 109.5 . . ?
H14D C14* H14E 109.5 . . ?
C8* C14* H14F 109.5 . . ?
H14D C14* H14F 109.5 . . ?
H14E C14* H14F 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 O1 1.6229(19) . ?
Si1 N1 1.730(2) . ?
Si1 N2 1.736(2) . ?
Si1 H1A 1.535(19) . ?
Si2 O1 1.6154(19) . ?
Si2 N3 1.729(2) . ?
Si2 N4 1.739(2) . ?
Si2 H2A 1.536(19) . ?
N1 C1 1.410(3) . ?
N1 C13 1.445(3) . ?
N2 C2 1.401(3) . ?
N2 C25 1.450(3) . ?
N3 C37 1.413(3) . ?
N3 C49 1.441(3) . ?
N4 C38 1.416(3) . ?
N4 C61 1.448(3) . ?
C1 C2 1.361(4) . ?
C1 C5 1.459(4) . ?
C2 C3 1.458(4) . ?
C3 C12 1.376(4) . ?
C3 C4 1.428(4) . ?
C4 C9 1.385(4) . ?
C4 C5 1.422(4) . ?
C5 C6 1.374(4) . ?
C6 C7 1.421(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.374(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.426(4) . ?
C10 C11 1.368(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.413(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.400(4) . ?
C13 C18 1.406(4) . ?
C14 C15 1.393(4) . ?
C14 C19 1.523(4) . ?
C15 C16 1.379(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.395(4) . ?
C17 H17A 0.9500 . ?
C18 C22 1.521(4) . ?
C19 C20 1.514(4) . ?
C19 C21 1.524(4) . ?
C19 H19A 1.0000 . ?
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 C23 1.522(4) . ?
C22 C24 1.529(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C30 1.401(4) . ?
C25 C26 1.409(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.518(4) . ?
C27 C28 1.383(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29A 0.9500 . ?
C30 C34 1.524(4) . ?
C31 C33 1.520(4) . ?
C31 C32 1.532(4) . ?
C31 H31A 1.0000 . ?
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 C36 1.518(4) . ?
C34 C35 1.527(4) . ?
C34 H34A 1.0000 . ?
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 C38 1.356(3) . ?
C37 C41 1.459(4) . ?
C38 C39 1.461(3) . ?
C39 C48 1.376(4) . ?
C39 C40 1.428(4) . ?
C40 C45 1.384(4) . ?
C40 C41 1.427(3) . ?
C41 C42 1.372(4) . ?
C42 C43 1.413(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.372(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.421(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.429(4) . ?
C46 C47 1.370(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.425(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C54 1.405(4) . ?
C49 C50 1.409(4) . ?
C50 C51 1.391(4) . ?
C50 C55 1.521(4) . ?
C51 C52 1.373(5) . ?
C51 H51A 0.9500 . ?
C52 C53 1.374(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.394(4) . ?
C53 H53A 0.9500 . ?
C54 C58 1.513(4) . ?
C55 C56 1.516(4) . ?
C55 C57 1.536(4) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.528(4) . ?
C58 C60 1.529(4) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.401(4) . ?
C61 C66 1.412(4) . ?
C62 C63 1.400(4) . ?
C62 C67 1.515(4) . ?
C63 C64 1.383(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.381(4) . ?
C64 H64A 0.9500 . ?
C65 C66 1.395(4) . ?
C65 H65A 0.9500 . ?
C66 C70 1.516(4) . ?
C67 C68 1.530(4) . ?
C67 C69 1.535(4) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.529(4) . ?
C70 C71 1.532(4) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.512(4) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.3900 . ?
C8S C13S 1.3900 . ?
C8S C14S 1.512(5) . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S H13A 0.9500 . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
C8* C9* 1.3900 . ?
C8* C13* 1.3900 . ?
C8* C14* 1.512(5) . ?
C9* C10* 1.3900 . ?
C9* H9*A 0.9500 . ?
C10* C11* 1.3900 . ?
C10* H10C 0.9500 . ?
C11* C12* 1.3900 . ?
C11* H11C 0.9500 . ?
C12* C13* 1.3900 . ?
C12* H12C 0.9500 . ?
C13* H13B 0.9500 . ?
C14* H14D 0.9800 . ?
C14* H14E 0.9800 . ?
C14* H14F 0.9800 . ?
