#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:39:17 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707460.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_7707460
loop_
_publ_author_name
'Holzner, Richard'
'Porzelt, Amelie'
'Karaca, Uhut S.'
'Kiefer, Fiona'
'Frisch, Philipp'
'Wendel, Daniel'
'Holthausen, Max C.'
'Inoue, Shigeyoshi'
_publ_section_title
;
 Imino(silyl)disilenes: application in versatile bond activation,
 reversible oxidation and thermal isomerization.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8785
_journal_page_last               8793
_journal_paper_doi               10.1039/d1dt01629f
_journal_volume                  50
_journal_year                    2021
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C40 H82 N6 O2 Si4'
_chemical_formula_sum            'C40 H82 N6 O2 Si4'
_chemical_formula_weight         791.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                103.907(3)
_cell_angle_beta                 97.451(3)
_cell_angle_gamma                108.909(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8823(10)
_cell_length_b                   12.5801(10)
_cell_length_c                   17.6952(13)
_cell_measurement_reflns_used    9715
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.7224
_cell_measurement_theta_min      2.3251
_cell_volume                     2366.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            104064
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.7198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            'clear colorless'
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             872
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         8998
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0376P)²+1.5234P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0843
_reflns_number_gt                8093
_reflns_number_total             8998
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d1dt01629f2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
'Adding full bibliography for 7707458--7707464.cif.'
_cod_database_code               7707460
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.43514(3) 0.62491(3) 0.24820(2) 1.000 0.0114(1) d . . .
Si2 Si Uani 0.41528(3) 0.80613(3) 0.23486(2) 1.000 0.0110(1) d . . .
Si3 Si Uani 0.29352(4) 0.44253(4) 0.25230(2) 0.921(1) 0.0121(1) d DP A 1
Si3B Si Uani 0.2528(5) 0.4811(5) 0.2634(3) 0.079(1) 0.0209(5) d DUP A 2
Si4 Si Uani 0.22690(4) 0.83039(4) 0.20250(2) 0.921(1) 0.0116(1) d DP A 1
Si4B Si Uani 0.2697(6) 0.8899(7) 0.2040(3) 0.079(1) 0.0263(5) d DUP A 2
O1 O Uani 0.40701(8) 0.67740(8) 0.17158(5) 1.000 0.0125(2) d . . .
O2 O Uani 0.42820(8) 0.74712(8) 0.31038(5) 1.000 0.0132(3) d . . .
N1 N Uani 0.56963(10) 0.61361(10) 0.26029(7) 1.000 0.0163(3) d . . .
N2 N Uani 0.76535(11) 0.65776(11) 0.34190(7) 1.000 0.0187(3) d . . .
N3 N Uani 0.71371(11) 0.52437(11) 0.22365(8) 1.000 0.0240(4) d . . .
N4 N Uani 0.53305(10) 0.92425(10) 0.24131(7) 1.000 0.0151(3) d . . .
N5 N Uani 0.71182(11) 1.08361(10) 0.32607(7) 1.000 0.0187(3) d . . .
N6 N Uani 0.72891(11) 0.99042(10) 0.20801(7) 1.000 0.0176(3) d . . .
C1 C Uani 0.67119(12) 0.59980(12) 0.27315(8) 1.000 0.0159(4) d . . .
C2 C Uani 0.85904(14) 0.61536(14) 0.33409(10) 1.000 0.0286(5) d . . .
C3 C Uani 0.82793(15) 0.53544(15) 0.26306(11) 1.000 0.0335(5) d . . .
C4 C Uani 0.76955(13) 0.75672(13) 0.40969(8) 1.000 0.0186(4) d . . .
C5 C Uani 0.66681(15) 0.71213(17) 0.45113(10) 1.000 0.0345(5) d . . .
C6 C Uani 0.75812(15) 0.85625(13) 0.37856(9) 1.000 0.0250(4) d . . .
C7 C Uani 0.89248(14) 0.80277(14) 0.46948(9) 1.000 0.0256(4) d . . .
C8 C Uani 0.66253(14) 0.44574(13) 0.13946(9) 1.000 0.0243(4) d . . .
C9 C Uani 0.75547(17) 0.48569(16) 0.08917(11) 1.000 0.0355(6) d . . .
C10 C Uani 0.64472(16) 0.31986(14) 0.13942(10) 1.000 0.0305(5) d . . .
C11 C Uani 0.54329(15) 0.45122(15) 0.10228(9) 1.000 0.0275(5) d . . .
C12 C Uani 0.64627(12) 0.99091(12) 0.25681(8) 1.000 0.0147(4) d . . .
C13 C Uani 0.83044(14) 1.13576(14) 0.31854(10) 1.000 0.0270(4) d . . .
C14 C Uani 0.84116(14) 1.07872(14) 0.24764(10) 1.000 0.0266(4) d . . .
C15 C Uani 0.65867(14) 1.14157(13) 0.38788(9) 1.000 0.0212(4) d . . .
C16 C Uani 0.57413(16) 1.05254(14) 0.42041(10) 1.000 0.0280(5) d . . .
C17 C Uani 0.59070(17) 1.20685(15) 0.34966(11) 1.000 0.0321(5) d . . .
C18 C Uani 0.76236(16) 1.22922(15) 0.45765(10) 1.000 0.0324(5) d . . .
C19 C Uani 0.70518(13) 0.90662(13) 0.12685(8) 1.000 0.0185(4) d . . .
C20 C Uani 0.81254(14) 0.95141(14) 0.08884(9) 1.000 0.0234(4) d . . .
C21 C Uani 0.69383(16) 0.78592(14) 0.13472(10) 1.000 0.0290(5) d . . .
C22 C Uani 0.59035(15) 0.90136(18) 0.07393(9) 1.000 0.0326(5) d . . .
C23 C Uani 0.39295(14) 0.35529(13) 0.26841(10) 0.921(1) 0.0189(4) d DP A 1
C23B C Uani 0.1459(16) 0.5564(16) 0.2979(12) 0.079(1) 0.0209(5) d DUP A 2
C24 C Uani 0.22929(13) 0.46675(13) 0.34655(9) 0.921(1) 0.0156(4) d DP A 1
C24B C Uani 0.2926(13) 0.4208(13) 0.3493(9) 0.079(1) 0.0209(5) d DUP A 2
C25 C Uani 0.15632(15) 0.54740(14) 0.34738(10) 0.921(1) 0.0199(5) d DP A 1
C25B C Uani 0.3966(14) 0.3742(15) 0.3434(12) 0.079(1) 0.0209(5) d DUP A 2
C26 C Uani 0.3377(4) 0.5271(3) 0.41982(13) 0.921(1) 0.0221(5) d DP A 1
C26B C Uani 0.332(4) 0.524(3) 0.4273(16) 0.079(1) 0.0209(5) d DUP A 2
C27 C Uani 0.14788(17) 0.34969(15) 0.35563(11) 0.921(1) 0.0219(5) d DP A 1
C27B C Uani 0.1785(16) 0.3243(17) 0.3574(15) 0.079(1) 0.0209(5) d DUP A 2
C28 C Uani 0.1681(2) 0.34918(17) 0.15553(11) 0.921(1) 0.0156(4) d DP A 1
C28B C Uani 0.164(2) 0.361(2) 0.1626(11) 0.079(1) 0.0209(5) d DUP A 2
C29 C Uani 0.2115(2) 0.38109(18) 0.08289(12) 0.921(1) 0.0227(6) d DP A 1
C29B C Uani 0.196(3) 0.403(3) 0.0903(16) 0.079(1) 0.0209(5) d DUP A 2
C30 C Uani 0.04496(17) 0.36483(15) 0.15586(14) 0.921(1) 0.0222(5) d DP A 1
C30B C Uani 0.025(2) 0.333(2) 0.154(2) 0.079(1) 0.0209(5) d DUP A 2
C31 C Uani 0.14266(17) 0.21752(15) 0.14249(12) 0.921(1) 0.0234(5) d DP A 1
C31B C Uani 0.184(2) 0.2437(18) 0.1499(16) 0.079(1) 0.0209(5) d DUP A 2
C32 C Uani 0.10629(14) 0.67731(13) 0.16540(10) 0.921(1) 0.0220(5) d DP A 1
C32B C Uani 0.3540(17) 1.0404(13) 0.1968(12) 0.079(1) 0.0263(5) d DUP A 2
C33 C Uani 0.22923(13) 0.89282(13) 0.11364(9) 0.921(1) 0.0145(4) d DP A 1
C33B C Uani 0.1708(14) 0.7983(13) 0.0993(8) 0.079(1) 0.0263(5) d DUP A 2
C34 C Uani 0.10956(15) 0.91065(16) 0.08812(10) 0.921(1) 0.0186(5) d DP A 1
C34B C Uani 0.0695(18) 0.846(2) 0.0758(13) 0.079(1) 0.0263(5) d DUP A 2
C35 C Uani 0.2415(3) 0.8006(3) 0.04367(16) 0.921(1) 0.0203(6) d DP A 1
C35B C Uani 0.1091(17) 0.6667(13) 0.0886(12) 0.079(1) 0.0263(5) d DUP A 2
C36 C Uani 0.33694(14) 1.00992(13) 0.13050(9) 0.921(1) 0.0177(5) d DP A 1
C36B C Uani 0.250(4) 0.813(4) 0.036(2) 0.079(1) 0.0263(5) d DUP A 2
C37 C Uani 0.1801(2) 0.91559(19) 0.29116(12) 0.921(1) 0.0163(5) d DP A 1
C37B C Uani 0.177(2) 0.905(2) 0.2844(12) 0.079(1) 0.0263(5) d DUP A 2
C38 C Uani 0.24557(16) 1.04907(14) 0.31316(10) 0.921(1) 0.0235(5) d DP A 1
C38B C Uani 0.0740(16) 0.7878(15) 0.2767(12) 0.079(1) 0.0264(5) d DUP A 2
C39 C Uani 0.04160(15) 0.88746(16) 0.27251(10) 0.921(1) 0.0240(5) d DP A 1
C39B C Uani 0.2605(19) 0.939(2) 0.3676(10) 0.079(1) 0.0263(5) d DUP A 2
C40 C Uani 0.20972(16) 0.87620(16) 0.36451(9) 0.921(1) 0.0213(5) d DP A 1
C40B C Uani 0.1237(18) 1.0006(16) 0.2831(12) 0.079(1) 0.0263(5) d DUP A 2
H2 H Uiso 0.93270 0.63950 0.37295 1.000 0.0340 c RU . .
H3 H Uiso 0.87581 0.49275 0.24249 1.000 0.0400 c RU . .
H5A H Uiso 0.58790 0.68317 0.41319 1.000 0.0520 c RU . .
H5B H Uiso 0.67038 0.77664 0.49649 1.000 0.0520 c RU . .
H5C H Uiso 0.67618 0.64793 0.47034 1.000 0.0520 c RU . .
H6A H Uiso 0.82021 0.87790 0.34778 1.000 0.0380 c RU . .
H6B H Uiso 0.77009 0.92469 0.42371 1.000 0.0380 c RU . .
H6C H Uiso 0.67671 0.83030 0.34413 1.000 0.0380 c RU . .
H7A H Uiso 0.90188 0.73899 0.48919 1.000 0.0380 c RU . .
H7B H Uiso 0.89547 0.86752 0.51446 1.000 0.0380 c RU . .
H7C H Uiso 0.95875 0.83128 0.44306 1.000 0.0380 c RU . .
H9A H Uiso 0.77225 0.56867 0.09317 1.000 0.0530 c RU . .
H9B H Uiso 0.72182 0.43750 0.03318 1.000 0.0530 c RU . .
H9C H Uiso 0.83144 0.47631 0.10917 1.000 0.0530 c RU . .
H10A H Uiso 0.72325 0.31675 0.16139 1.000 0.0460 c RU . .
H10B H Uiso 0.61269 0.26689 0.08455 1.000 0.0460 c RU . .
H10C H Uiso 0.58680 0.29520 0.17229 1.000 0.0460 c RU . .
H11A H Uiso 0.48193 0.42457 0.13257 1.000 0.0410 c RU . .
H11B H Uiso 0.51509 0.40012 0.04682 1.000 0.0410 c RU . .
H11C H Uiso 0.55561 0.53251 0.10337 1.000 0.0410 c RU . .
H13 H Uiso 0.89330 1.20105 0.35737 1.000 0.0320 c RU . .
H14 H Uiso 0.91329 1.09557 0.22759 1.000 0.0320 c RU . .
H16A H Uiso 0.50453 0.99708 0.37723 1.000 0.0420 c RU . .
H16B H Uiso 0.54457 1.09404 0.46292 1.000 0.0420 c RU . .
H16C H Uiso 0.61896 1.00929 0.44198 1.000 0.0420 c RU . .
H17A H Uiso 0.64845 1.26743 0.33299 1.000 0.0480 c RU . .
H17B H Uiso 0.55268 1.24409 0.38857 1.000 0.0480 c RU . .
H17C H Uiso 0.52743 1.15086 0.30295 1.000 0.0480 c RU . .
H18A H Uiso 0.81305 1.18899 0.47677 1.000 0.0490 c RU . .
H18B H Uiso 0.72818 1.26174 0.50108 1.000 0.0490 c RU . .
H18C H Uiso 0.81244 1.29323 0.43991 1.000 0.0490 c RU . .
H20A H Uiso 0.82356 1.03133 0.08703 1.000 0.0350 c RU . .
H20B H Uiso 0.79591 0.89918 0.03442 1.000 0.0350 c RU . .
H20C H Uiso 0.88699 0.95244 0.12071 1.000 0.0350 c RU . .
H21A H Uiso 0.76859 0.79251 0.16948 1.000 0.0440 c RU . .
H21B H Uiso 0.68167 0.73138 0.08180 1.000 0.0440 c RU . .
H21C H Uiso 0.62391 0.75618 0.15796 1.000 0.0440 c RU . .
H22A H Uiso 0.51929 0.86778 0.09519 1.000 0.0490 c RU . .
H22B H Uiso 0.57961 0.85185 0.01949 1.000 0.0490 c RU . .
H22C H Uiso 0.59832 0.98106 0.07310 1.000 0.0490 c RU . .
H23A H Uiso 0.46900 0.40718 0.30755 0.921(1) 0.0280 c RUP A 1
H23B H Uiso 0.41185 0.32259 0.21767 0.921(1) 0.0280 c RUP A 1
H23C H Uiso 0.34947 0.29094 0.28836 0.921(1) 0.0280 c RUP A 1
H23D H Uiso 0.11233 0.58125 0.25464 0.079(1) 0.0310 c RUP A 2
H23E H Uiso 0.19100 0.62559 0.34444 0.079(1) 0.0310 c RUP A 2
H23F H Uiso 0.07912 0.50144 0.31265 0.079(1) 0.0310 c RUP A 2
H25A H Uiso 0.08494 0.50999 0.30241 0.921(1) 0.0300 c RUP A 1
H25B H Uiso 0.20805 0.62289 0.34261 0.921(1) 0.0300 c RUP A 1
H25C H Uiso 0.12930 0.56092 0.39767 0.921(1) 0.0300 c RUP A 1
H25D H Uiso 0.47279 0.43942 0.34870 0.079(1) 0.0310 c RUP A 2
H25E H Uiso 0.37722 0.31466 0.29146 0.079(1) 0.0310 c RUP A 2
H25F H Uiso 0.40634 0.33873 0.38623 0.079(1) 0.0310 c RUP A 2
H26A H Uiso 0.38784 0.60448 0.41704 0.921(1) 0.0330 c RUP A 1
H26B H Uiso 0.38726 0.47826 0.42025 0.921(1) 0.0330 c RUP A 1
H26C H Uiso 0.30678 0.53688 0.46877 0.921(1) 0.0330 c RUP A 1
H26D H Uiso 0.38351 0.50941 0.46854 0.079(1) 0.0310 c RUP A 2
H26E H Uiso 0.25966 0.53093 0.44544 0.079(1) 0.0310 c RUP A 2
H26F H Uiso 0.37865 0.59754 0.41741 0.079(1) 0.0310 c RUP A 2
H27A H Uiso 0.11898 0.36518 0.40507 0.921(1) 0.0330 c RUP A 1
H27B H Uiso 0.19502 0.29895 0.35772 0.921(1) 0.0330 c RUP A 1
H27C H Uiso 0.07769 0.31028 0.30989 0.921(1) 0.0330 c RUP A 1
H27D H Uiso 0.20060 0.29750 0.40281 0.079(1) 0.0310 c RUP A 2
H27E H Uiso 0.14766 0.25763 0.30834 0.079(1) 0.0310 c RUP A 2
H27F H Uiso 0.11499 0.35678 0.36631 0.079(1) 0.0310 c RUP A 2
H29A H Uiso 0.14732 0.33447 0.03441 0.921(1) 0.0340 c RUP A 1
H29B H Uiso 0.28548 0.36400 0.07767 0.921(1) 0.0340 c RUP A 1
H29C H Uiso 0.22951 0.46513 0.09029 0.921(1) 0.0340 c RUP A 1
H29D H Uiso 0.14200 0.34452 0.04083 0.079(1) 0.0310 c RUP A 2
H29E H Uiso 0.28119 0.41289 0.08897 0.079(1) 0.0310 c RUP A 2
H29F H Uiso 0.18618 0.47852 0.09535 0.079(1) 0.0310 c RUP A 2
H30A H Uiso 0.05718 0.44811 0.16455 0.921(1) 0.0330 c RUP A 1
H30B H Uiso 0.01134 0.33869 0.19885 0.921(1) 0.0330 c RUP A 1
H30C H Uiso -0.01205 0.31767 0.10438 0.921(1) 0.0330 c RUP A 1
H30D H Uiso -0.02024 0.26905 0.10424 0.079(1) 0.0310 c RUP A 2
H30E H Uiso 0.00725 0.40318 0.15250 0.079(1) 0.0310 c RUP A 2
H30F H Uiso -0.00075 0.30790 0.19945 0.079(1) 0.0310 c RUP A 2
H31A H Uiso 0.11739 0.19576 0.18897 0.921(1) 0.0350 c RUP A 1
H31B H Uiso 0.21696 0.20199 0.13564 0.921(1) 0.0350 c RUP A 1
H31C H Uiso 0.07741 0.17086 0.09455 0.921(1) 0.0350 c RUP A 1
H31D H Uiso 0.15050 0.20459 0.18805 0.079(1) 0.0310 c RUP A 2
H31E H Uiso 0.27195 0.25927 0.15828 0.079(1) 0.0310 c RUP A 2
H31F H Uiso 0.14326 0.19271 0.09529 0.079(1) 0.0310 c RUP A 2
H32A H Uiso 0.03148 0.67926 0.13608 0.921(1) 0.0330 c RUP A 1
H32B H Uiso 0.08912 0.64838 0.21098 0.921(1) 0.0330 c RUP A 1
H32C H Uiso 0.13555 0.62472 0.12984 0.921(1) 0.0330 c RUP A 1
H32D H Uiso 0.43691 1.04766 0.19124 0.079(1) 0.0390 c RUP A 2
H32E H Uiso 0.35806 1.10029 0.24529 0.079(1) 0.0390 c RUP A 2
H32F H Uiso 0.31094 1.05194 0.15013 0.079(1) 0.0390 c RUP A 2
H34A H Uiso 0.10917 0.93200 0.03837 0.921(1) 0.0280 c RUP A 1
H34B H Uiso 0.10313 0.97387 0.13010 0.921(1) 0.0280 c RUP A 1
H34C H Uiso 0.04011 0.83744 0.07962 0.921(1) 0.0280 c RUP A 1
H34D H Uiso 0.03210 0.81011 0.01858 0.079(1) 0.0390 c RUP A 2
H34E H Uiso 0.10600 0.93199 0.08754 0.079(1) 0.0390 c RUP A 2
H34F H Uiso 0.00688 0.82667 0.10654 0.079(1) 0.0390 c RUP A 2
H35A H Uiso 0.25171 0.83231 -0.00152 0.921(1) 0.0300 c RUP A 1
H35B H Uiso 0.16773 0.72900 0.02747 0.921(1) 0.0300 c RUP A 1
H35C H Uiso 0.31272 0.78175 0.06046 0.921(1) 0.0300 c RUP A 1
H35D H Uiso 0.05585 0.65577 0.12626 0.079(1) 0.0390 c RUP A 2
H35E H Uiso 0.17160 0.63357 0.09888 0.079(1) 0.0390 c RUP A 2
H35F H Uiso 0.06036 0.62652 0.03380 0.079(1) 0.0390 c RUP A 2
H36A H Uiso 0.33786 1.03437 0.08194 0.921(1) 0.0270 c RUP A 1
H36B H Uiso 0.41366 0.99953 0.14708 0.921(1) 0.0270 c RUP A 1
H36C H Uiso 0.32794 1.07047 0.17323 0.921(1) 0.0270 c RUP A 1
H36D H Uiso 0.31354 0.78166 0.04529 0.079(1) 0.0390 c RUP A 2
H36E H Uiso 0.28710 0.89727 0.04113 0.079(1) 0.0390 c RUP A 2
H36F H Uiso 0.19752 0.77086 -0.01746 0.079(1) 0.0390 c RUP A 2
H38A H Uiso 0.22202 1.08762 0.36019 0.921(1) 0.0350 c RUP A 1
H38B H Uiso 0.22259 1.07637 0.26823 0.921(1) 0.0350 c RUP A 1
H38C H Uiso 0.33408 1.06879 0.32517 0.921(1) 0.0350 c RUP A 1
H38D H Uiso 0.01913 0.80311 0.31107 0.079(1) 0.0390 c RUP A 2
H38E H Uiso 0.10936 0.73421 0.29298 0.079(1) 0.0390 c RUP A 2
H38F H Uiso 0.02786 0.75166 0.22099 0.079(1) 0.0390 c RUP A 2
H39A H Uiso 0.01966 0.93058 0.31856 0.921(1) 0.0360 c RUP A 1
H39B H Uiso -0.00208 0.80263 0.26138 0.921(1) 0.0360 c RUP A 1
H39C H Uiso 0.01903 0.91124 0.22573 0.921(1) 0.0360 c RUP A 1
H39D H Uiso 0.21467 0.95323 0.40880 0.079(1) 0.0390 c RUP A 2
H39E H Uiso 0.33086 1.01159 0.37530 0.079(1) 0.0390 c RUP A 2
H39F H Uiso 0.28894 0.87572 0.37168 0.079(1) 0.0390 c RUP A 2
H40A H Uiso 0.29724 0.89114 0.37756 0.921(1) 0.0320 c RUP A 1
H40B H Uiso 0.16301 0.79181 0.35274 0.921(1) 0.0320 c RUP A 1
H40C H Uiso 0.18782 0.92052 0.41005 0.921(1) 0.0320 c RUP A 1
H40D H Uiso 0.04364 0.96571 0.24573 0.079(1) 0.0390 c RUP A 2
H40E H Uiso 0.17875 1.06238 0.26589 0.079(1) 0.0390 c RUP A 2
H40F H Uiso 0.11453 1.03487 0.33677 0.079(1) 0.0390 c RUP 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 Si1 Si3 133.58(2) . . . yes
Si2 Si1 Si3B 115.34(15) . . . yes
Si2 Si1 N1 120.33(5) . . . yes
Si3 Si1 O1 119.62(4) . . . yes
Si3 Si1 O2 114.98(4) . . . yes
Si3 Si1 N1 106.06(5) . . . yes
Si3B Si1 O1 112.56(14) . . . yes
Si3B Si1 O2 98.17(14) . . . yes
Si3B Si1 N1 123.62(15) . . . yes
O1 Si1 O2 88.10(5) . . . yes
O1 Si1 N1 112.65(6) . . . yes
O2 Si1 N1 115.15(6) . . . yes
Si1 Si2 Si4 124.71(2) . . . yes
Si1 Si2 Si4B 142.8(2) . . . yes
Si1 Si2 N4 123.01(5) . . . yes
Si4 Si2 O1 108.40(4) . . . yes
Si4 Si2 O2 114.93(4) . . . yes
Si4 Si2 N4 112.15(5) . . . yes
Si4B Si2 O1 119.59(15) . . . yes
Si4B Si2 O2 126.30(16) . . . yes
Si4B Si2 N4 94.0(2) . . . yes
O1 Si2 O2 87.86(5) . . . yes
O1 Si2 N4 116.37(6) . . . yes
O2 Si2 N4 114.97(6) . . . yes
Si1 Si3 C23 103.52(6) . . . yes
Si1 Si3 C24 110.26(5) . . . yes
Si1 Si3 C28 116.17(6) . . . yes
C23 Si3 C24 105.25(7) . . . yes
C23 Si3 C28 107.32(9) . . . yes
C24 Si3 C28 113.21(9) . . . yes
Si1 Si3B C24B 110.3(6) . . . yes
Si1 Si3B C28B 111.4(7) . . . yes
C23B Si3B C24B 103.8(8) . . . yes
C23B Si3B C28B 106.8(10) . . . yes
C24B Si3B C28B 114.5(9) . . . yes
Si1 Si3B C23B 109.6(7) . . . yes
C33 Si4 C37 114.22(9) . . . yes
Si2 Si4 C32 105.93(6) . . . yes
Si2 Si4 C33 108.11(5) . . . yes
Si2 Si4 C37 115.25(7) . . . yes
C32 Si4 C33 106.57(7) . . . yes
C32 Si4 C37 106.07(9) . . . yes
Si2 Si4B C32B 108.0(7) . . . yes
Si2 Si4B C33B 108.0(6) . . . yes
Si2 Si4B C37B 112.2(8) . . . yes
C32B Si4B C33B 106.1(8) . . . yes
C32B Si4B C37B 108.7(10) . . . yes
C33B Si4B C37B 113.5(9) . . . yes
Si1 O1 Si2 91.77(4) . . . yes
Si1 O2 Si2 91.70(4) . . . yes
Si1 N1 C1 175.51(12) . . . yes
C1 N2 C2 109.33(12) . . . yes
C1 N2 C4 125.31(13) . . . yes
C2 N2 C4 125.16(13) . . . yes
C1 N3 C3 109.07(13) . . . yes
C1 N3 C8 131.83(13) . . . yes
C3 N3 C8 118.97(14) . . . yes
Si2 N4 C12 156.64(12) . . . yes
C12 N5 C13 109.15(13) . . . yes
C12 N5 C15 126.01(13) . . . yes
C13 N5 C15 122.66(13) . . . yes
C12 N6 C14 109.32(12) . . . yes
C12 N6 C19 126.54(13) . . . yes
C14 N6 C19 124.11(13) . . . yes
N1 C1 N2 126.76(13) . . . yes
N1 C1 N3 128.73(13) . . . yes
N2 C1 N3 104.51(13) . . . yes
N2 C2 C3 108.26(15) . . . yes
N3 C3 C2 108.80(16) . . . yes
N2 C4 C5 109.26(13) . . . yes
N2 C4 C6 109.46(11) . . . yes
N2 C4 C7 109.12(13) . . . yes
C5 C4 C6 111.20(14) . . . no
C5 C4 C7 109.20(12) . . . no
C6 C4 C7 108.58(13) . . . no
N3 C8 C9 108.26(14) . . . yes
N3 C8 C10 108.06(13) . . . yes
N3 C8 C11 112.78(13) . . . yes
C9 C8 C10 109.62(15) . . . no
C9 C8 C11 107.83(14) . . . no
C10 C8 C11 110.24(14) . . . no
N4 C12 N5 126.92(13) . . . yes
N4 C12 N6 128.23(13) . . . yes
N5 C12 N6 104.80(12) . . . yes
N5 C13 C14 108.39(15) . . . yes
N6 C14 C13 108.33(15) . . . yes
N5 C15 C16 111.66(13) . . . yes
N5 C15 C17 107.62(13) . . . yes
N5 C15 C18 108.75(14) . . . yes
C16 C15 C17 111.30(15) . . . no
C16 C15 C18 107.69(13) . . . no
C17 C15 C18 109.81(14) . . . no
N6 C19 C20 108.84(12) . . . yes
N6 C19 C21 109.14(12) . . . yes
N6 C19 C22 110.02(13) . . . yes
C20 C19 C21 109.28(14) . . . no
C20 C19 C22 107.99(13) . . . no
C21 C19 C22 111.53(15) . . . no
Si3 C24 C25 112.21(11) . . . yes
Si3 C24 C26 108.12(18) . . . yes
Si3 C24 C27 111.71(11) . . . yes
C25 C24 C26 107.58(19) . . . no
C25 C24 C27 108.91(14) . . . no
C26 C24 C27 108.15(18) . . . no
C25B C24B C27B 109.7(14) . . . no
C26B C24B C27B 106(2) . . . no
Si3B C24B C27B 111.2(13) . . . yes
Si3B C24B C25B 114.4(12) . . . yes
Si3B C24B C26B 106.6(16) . . . yes
C25B C24B C26B 108(2) . . . no
Si3 C28 C31 109.93(14) . . . yes
Si3 C28 C29 109.97(15) . . . yes
Si3 C28 C30 114.45(14) . . . yes
C29 C28 C31 108.05(17) . . . no
C30 C28 C31 106.75(17) . . . no
C29 C28 C30 107.45(18) . . . no
Si3B C28B C29B 112.1(18) . . . yes
Si3B C28B C30B 109.6(17) . . . yes
C30B C28B C31B 108(2) . . . no
Si3B C28B C31B 115.9(16) . . . yes
C29B C28B C30B 106(2) . . . no
C29B C28B C31B 106(2) . . . no
Si4 C33 C35 106.59(15) . . . yes
Si4 C33 C36 112.83(10) . . . yes
C34 C33 C35 108.04(17) . . . no
Si4 C33 C34 111.65(11) . . . yes
C34 C33 C36 108.86(14) . . . no
C35 C33 C36 108.71(18) . . . no
Si4B C33B C36B 109.7(18) . . . yes
Si4B C33B C34B 111.0(12) . . . yes
Si4B C33B C35B 114.6(11) . . . yes
C34B C33B C36B 105(2) . . . no
C35B C33B C36B 109(2) . . . no
C34B C33B C35B 108.1(16) . . . no
Si4 C37 C40 109.16(15) . . . yes
C38 C37 C40 108.53(16) . . . no
C39 C37 C40 107.05(17) . . . no
C38 C37 C39 108.22(18) . . . no
Si4 C37 C38 112.88(15) . . . yes
Si4 C37 C39 110.82(13) . . . yes
Si4B C37B C38B 112.6(15) . . . yes
Si4B C37B C39B 109.5(16) . . . yes
Si4B C37B C40B 111.2(15) . . . yes
C38B C37B C39B 105.0(18) . . . no
C38B C37B C40B 109.9(19) . . . no
C39B C37B C40B 108.4(18) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C6 H6A 109.00 . . . no
C4 C6 H6B 109.00 . . . no
C4 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C8 C10 H10A 109.00 . . . no
C8 C10 H10B 109.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
N5 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
N6 C14 H14 126.00 . . . no
C13 C14 H14 126.00 . . . no
C15 C16 H16A 109.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C15 C17 H17A 109.00 . . . no
C15 C17 H17B 109.00 . . . no
C15 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C15 C18 H18A 109.00 . . . no
C15 C18 H18B 109.00 . . . no
C15 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C19 C22 H22A 109.00 . . . no
C19 C22 H22B 109.00 . . . no
C19 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
Si3 C23 H23A 109.00 . . . no
Si3 C23 H23B 109.00 . . . no
Si3 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
Si3B C23B H23D 110.00 . . . no
Si3B C23B H23E 109.00 . . . no
Si3B C23B H23F 109.00 . . . no
H23D C23B H23E 109.00 . . . no
H23D C23B H23F 109.00 . . . no
H23E C23B H23F 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C25 H25C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
C24B C25B H25E 110.00 . . . no
C24B C25B H25D 110.00 . . . no
H25D C25B H25F 109.00 . . . no
C24B C25B H25F 109.00 . . . no
H25D C25B H25E 109.00 . . . no
H25E C25B H25F 109.00 . . . no
C24 C26 H26A 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 110.00 . . . no
C24 C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
C24B C26B H26E 110.00 . . . no
C24B C26B H26F 109.00 . . . no
C24B C26B H26D 109.00 . . . no
H26D C26B H26E 110.00 . . . no
H26D C26B H26F 109.00 . . . no
H26E C26B H26F 109.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
C24B C27B H27F 109.00 . . . no
H27D C27B H27E 109.00 . . . no
H27E C27B H27F 109.00 . . . no
C24B C27B H27E 110.00 . . . no
H27D C27B H27F 109.00 . . . no
C24B C27B H27D 109.00 . . . no
H29A C29 H29C 109.00 . . . no
C28 C29 H29A 110.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C28B C29B H29F 109.00 . . . no
H29D C29B H29E 109.00 . . . no
H29D C29B H29F 110.00 . . . no
H29E C29B H29F 109.00 . . . no
C28B C29B H29E 109.00 . . . no
C28B C29B H29D 110.00 . . . no
H30B C30 H30C 109.00 . . . no
H30A C30 H30C 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
C28B C30B H30D 110.00 . . . no
C28B C30B H30E 110.00 . . . no
H30D C30B H30F 109.00 . . . no
C28B C30B H30F 110.00 . . . no
H30D C30B H30E 109.00 . . . no
H30E C30B H30F 110.00 . . . no
C28 C31 H31A 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
C28B C31B H31F 110.00 . . . no
H31D C31B H31E 109.00 . . . no
C28B C31B H31E 109.00 . . . no
C28B C31B H31D 110.00 . . . no
H31E C31B H31F 109.00 . . . no
H31D C31B H31F 110.00 . . . no
Si4 C32 H32B 109.00 . . . no
Si4 C32 H32A 109.00 . . . no
H32B C32 H32C 109.00 . . . no
H32A C32 H32C 109.00 . . . no
Si4 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
Si4B C32B H32E 109.00 . . . no
Si4B C32B H32F 109.00 . . . no
H32D C32B H32E 109.00 . . . no
H32D C32B H32F 109.00 . . . no
Si4B C32B H32D 110.00 . . . no
H32E C32B H32F 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
C33 C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33B C34B H34F 110.00 . . . no
H34D C34B H34E 109.00 . . . no
H34D C34B H34F 110.00 . . . no
H34E C34B H34F 109.00 . . . no
C33B C34B H34E 109.00 . . . no
C33B C34B H34D 110.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35C 110.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
C33 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C33B C35B H35D 109.00 . . . no
C33B C35B H35F 109.00 . . . no
H35D C35B H35E 109.00 . . . no
H35D C35B H35F 109.00 . . . no
H35E C35B H35F 109.00 . . . no
C33B C35B H35E 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C33 C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
C33B C36B H36F 109.00 . . . no
C33B C36B H36D 109.00 . . . no
C33B C36B H36E 109.00 . . . no
H36D C36B H36E 110.00 . . . no
H36D C36B H36F 110.00 . . . no
H36E C36B H36F 109.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
C37B C38B H38E 110.00 . . . no
H38D C38B H38F 109.00 . . . no
C37B C38B H38F 109.00 . . . no
H38D C38B H38E 110.00 . . . no
C37B C38B H38D 109.00 . . . no
H38E C38B H38F 109.00 . . . no
C37 C39 H39A 109.00 . . . no
C37 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
C37 C39 H39B 109.00 . . . no
H39B C39 H39C 109.00 . . . no
H39A C39 H39C 109.00 . . . no
C37B C39B H39E 109.00 . . . no
C37B C39B H39F 110.00 . . . no
H39D C39B H39F 110.00 . . . no
H39E C39B H39F 110.00 . . . no
H39D C39B H39E 109.00 . . . no
C37B C39B H39D 109.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
C37B C40B H40D 110.00 . . . no
C37B C40B H40E 109.00 . . . no
C37B C40B H40F 110.00 . . . no
H40D C40B H40E 109.00 . . . no
H40D C40B H40F 109.00 . . . no
H40E C40B H40F 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si2 2.4293(6) . . yes
Si1 Si3 2.3896(6) . . yes
Si1 Si3B 2.426(6) . . yes
Si1 O1 1.6858(10) . . yes
Si1 O2 1.6952(10) . . yes
Si1 N1 1.6410(13) . . yes
Si2 Si4 2.3719(7) . . yes
Si2 Si4B 2.369(8) . . yes
Si2 O1 1.6979(10) . . yes
Si2 O2 1.6906(10) . . yes
Si2 N4 1.6458(13) . . yes
Si3 C23 1.8934(18) . . yes
Si3 C24 1.9218(16) . . yes
Si3 C28 1.942(2) . . yes
Si3B C23B 1.89(2) . . yes
Si3B C24B 1.926(17) . . yes
Si3B C28B 1.94(2) . . yes
Si4 C32 1.8849(17) . . yes
Si4 C33 1.9186(16) . . yes
Si4 C37 1.930(2) . . yes
Si4B C32B 1.877(19) . . yes
Si4B C33B 1.916(15) . . yes
Si4B C37B 1.92(2) . . yes
N1 C1 1.274(2) . . yes
N2 C1 1.3983(19) . . yes
N2 C2 1.390(2) . . yes
N2 C4 1.4892(19) . . yes
N3 C1 1.396(2) . . yes
N3 C3 1.390(2) . . yes
N3 C8 1.495(2) . . yes
N4 C12 1.285(2) . . yes
N5 C12 1.3948(18) . . yes
N5 C13 1.388(2) . . yes
N5 C15 1.490(2) . . yes
N6 C12 1.390(2) . . yes
N6 C14 1.388(2) . . yes
N6 C19 1.4926(18) . . yes
C2 C3 1.326(3) . . no
C4 C5 1.526(2) . . no
C4 C6 1.521(2) . . no
C4 C7 1.531(2) . . no
C8 C9 1.541(3) . . no
C8 C10 1.528(2) . . no
C8 C11 1.513(3) . . no
C13 C14 1.332(2) . . no
C15 C16 1.525(2) . . no
C15 C17 1.530(3) . . no
C15 C18 1.526(2) . . no
C19 C20 1.528(2) . . no
C19 C21 1.522(2) . . no
C19 C22 1.524(2) . . no
C24 C25 1.532(2) . . no
C24 C26 1.542(4) . . no
C24 C27 1.537(3) . . no
C24B C26B 1.55(3) . . no
C24B C27B 1.55(3) . . no
C24B C25B 1.54(2) . . no
C28 C29 1.538(3) . . no
C28 C30 1.539(3) . . no
C28 C31 1.537(3) . . no
C28B C29B 1.54(4) . . no
C28B C31B 1.54(3) . . no
C28B C30B 1.55(4) . . no
C33 C35 1.538(4) . . no
C33 C34 1.538(3) . . no
C33 C36 1.538(2) . . no
C33B C34B 1.56(3) . . no
C33B C35B 1.53(2) . . no
C33B C36B 1.56(5) . . no
C37 C40 1.536(3) . . no
C37 C38 1.529(3) . . no
C37 C39 1.539(3) . . no
C37B C38B 1.54(3) . . no
C37B C39B 1.54(3) . . no
C37B C40B 1.53(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C23B H23F 0.9800 . . no
C23B H23D 0.9800 . . no
C23B H23E 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C25B H25D 0.9800 . . no
C25B H25E 0.9800 . . no
C25B H25F 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C26B H26D 0.9800 . . no
C26B H26F 0.9800 . . no
C26B H26E 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27C 0.9800 . . no
C27B H27E 0.9800 . . no
C27B H27F 0.9800 . . no
C27B H27D 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29B H29E 0.9800 . . no
C29B H29F 0.9800 . . no
C29B H29D 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30B H30D 0.9800 . . no
C30B H30E 0.9800 . . no
C30B H30F 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31B 0.9800 . . no
C31B H31E 0.9800 . . no
C31B H31D 0.9800 . . no
C31B H31F 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32B 0.9800 . . no
C32B H32E 0.9800 . . no
C32B H32D 0.9800 . . no
C32B H32F 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34B H34E 0.9800 . . no
C34B H34F 0.9800 . . no
C34B H34D 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35B H35E 0.9800 . . no
C35B H35F 0.9800 . . no
C35B H35D 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36B H36D 0.9700 . . no
C36B H36F 0.9800 . . no
C36B H36E 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38C 0.9800 . . no
C38B H38D 0.9800 . . no
C38B H38E 0.9800 . . no
C38B H38F 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C39B H39D 0.9800 . . no
C39B H39E 0.9800 . . no
C39B H39F 0.9700 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C40 H40A 0.9800 . . no
C40B H40D 0.9800 . . no
C40B H40E 0.9800 . . no
C40B H40F 0.9800 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5A N1 0.9800 2.5900 3.213(2) 121.00 . yes
C6 H6C N1 0.9800 2.5600 3.162(2) 119.00 . yes
C16 H16A N4 0.9800 2.4700 3.085(2) 121.00 . yes
C21 H21C O1 0.9800 2.5100 3.449(2) 160.00 . yes
C22 H22A N4 0.9800 2.4800 3.092(2) 120.00 . yes
C36 H36B N4 0.9800 2.5900 3.449(2) 146.00 . yes
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
Si3 Si1 Si2 Si4 -9.66(4) . . . . no
Si3 Si1 Si2 O1 -90.11(6) . . . . no
Si3 Si1 Si2 O2 81.68(6) . . . . no
Si3 Si1 Si2 N4 174.79(5) . . . . no
O1 Si1 Si2 Si4 80.45(5) . . . . no
O1 Si1 Si2 O2 171.79(7) . . . . no
O1 Si1 Si2 N4 -95.09(7) . . . . no
O2 Si1 Si2 Si4 -91.34(5) . . . . no
O2 Si1 Si2 O1 -171.79(7) . . . . no
O2 Si1 Si2 N4 93.12(7) . . . . no
N1 Si1 Si2 Si4 172.72(5) . . . . no
N1 Si1 Si2 O1 92.27(7) . . . . no
N1 Si1 Si2 O2 -95.94(7) . . . . no
N1 Si1 Si2 N4 -2.83(8) . . . . no
Si2 Si1 Si3 C23 -177.69(6) . . . . no
Si2 Si1 Si3 C24 -65.54(6) . . . . no
Si2 Si1 Si3 C28 64.97(9) . . . . no
O1 Si1 Si3 C23 128.83(7) . . . . no
O1 Si1 Si3 C24 -119.01(7) . . . . no
O1 Si1 Si3 C28 11.49(9) . . . . no
O2 Si1 Si3 C23 -128.29(7) . . . . no
O2 Si1 Si3 C24 -16.13(7) . . . . no
O2 Si1 Si3 C28 114.37(9) . . . . no
N1 Si1 Si3 C23 0.17(7) . . . . no
N1 Si1 Si3 C24 112.33(7) . . . . no
N1 Si1 Si3 C28 -117.17(9) . . . . no
Si3 Si1 O1 Si2 123.56(4) . . . . no
O2 Si1 O1 Si2 5.70(5) . . . . no
N1 Si1 O1 Si2 -110.84(6) . . . . no
Si3 Si1 O2 Si2 -127.74(4) . . . . no
O1 Si1 O2 Si2 -5.73(5) . . . . no
N1 Si1 O2 Si2 108.49(6) . . . . no
Si1 Si2 Si4 C32 -13.82(6) . . . . no
Si1 Si2 Si4 C33 -127.74(5) . . . . no
Si1 Si2 Si4 C37 103.11(8) . . . . no
O1 Si2 Si4 C32 32.30(7) . . . . no
O1 Si2 Si4 C33 -81.61(6) . . . . no
O1 Si2 Si4 C37 149.23(9) . . . . no
O2 Si2 Si4 C32 -64.08(7) . . . . no
O2 Si2 Si4 C33 -178.00(6) . . . . no
O2 Si2 Si4 C37 52.85(9) . . . . no
N4 Si2 Si4 C32 162.15(7) . . . . no
N4 Si2 Si4 C33 48.23(7) . . . . no
N4 Si2 Si4 C37 -80.92(9) . . . . no
Si4 Si2 O1 Si1 -121.32(4) . . . . no
O2 Si2 O1 Si1 -5.72(5) . . . . no
N4 Si2 O1 Si1 111.22(6) . . . . no
Si4 Si2 O2 Si1 115.01(4) . . . . no
O1 Si2 O2 Si1 5.69(5) . . . . no
N4 Si2 O2 Si1 -112.53(6) . . . . no
Si1 Si2 N4 C12 -12.2(3) . . . . no
Si4 Si2 N4 C12 171.8(3) . . . . no
O1 Si2 N4 C12 -62.7(3) . . . . no
O2 Si2 N4 C12 38.0(3) . . . . no
Si1 Si3 C24 C25 63.14(12) . . . . no
Si1 Si3 C24 C26 -55.34(17) . . . . no
Si1 Si3 C24 C27 -174.22(11) . . . . no
C23 Si3 C24 C25 174.18(11) . . . . no
C23 Si3 C24 C26 55.70(18) . . . . no
C23 Si3 C24 C27 -63.18(13) . . . . no
C28 Si3 C24 C25 -68.91(14) . . . . no
C28 Si3 C24 C26 172.61(17) . . . . no
C28 Si3 C24 C27 53.73(15) . . . . no
Si1 Si3 C28 C29 23.89(18) . . . . no
Si1 Si3 C28 C30 -97.15(14) . . . . no
Si1 Si3 C28 C31 142.74(12) . . . . no
C23 Si3 C28 C29 -91.33(16) . . . . no
C23 Si3 C28 C30 147.63(14) . . . . no
C23 Si3 C28 C31 27.52(17) . . . . no
C24 Si3 C28 C29 152.98(14) . . . . no
C24 Si3 C28 C30 31.94(17) . . . . no
C24 Si3 C28 C31 -88.17(16) . . . . no
Si2 Si4 C33 C34 179.61(10) . . . . no
Si2 Si4 C33 C35 61.84(17) . . . . no
Si2 Si4 C33 C36 -57.41(12) . . . . no
C32 Si4 C33 C34 66.12(13) . . . . no
C32 Si4 C33 C35 -51.65(18) . . . . no
C32 Si4 C33 C36 -170.90(11) . . . . no
C37 Si4 C33 C34 -50.66(15) . . . . no
C37 Si4 C33 C35 -168.43(17) . . . . no
C37 Si4 C33 C36 72.33(14) . . . . no
Si2 Si4 C37 C38 79.73(15) . . . . no
Si2 Si4 C37 C39 -158.70(12) . . . . no
Si2 Si4 C37 C40 -41.04(17) . . . . no
C32 Si4 C37 C38 -163.42(14) . . . . no
C32 Si4 C37 C39 -41.85(16) . . . . no
C32 Si4 C37 C40 75.81(16) . . . . no
C33 Si4 C37 C38 -46.35(18) . . . . no
C33 Si4 C37 C39 75.22(16) . . . . no
C33 Si4 C37 C40 -167.12(13) . . . . no
C2 N2 C1 N1 177.84(15) . . . . no
C4 N2 C1 N1 -7.1(2) . . . . no
C2 N2 C1 N3 -1.63(17) . . . . no
C4 N2 C1 N3 173.39(13) . . . . no
C2 N2 C4 C7 -0.7(2) . . . . no
C1 N2 C2 C3 1.12(19) . . . . no
C1 N2 C4 C5 65.72(18) . . . . no
C2 N2 C4 C5 -120.03(17) . . . . no
C4 N2 C2 C3 -173.91(15) . . . . no
C1 N2 C4 C7 -174.95(14) . . . . no
C1 N2 C4 C6 -56.26(19) . . . . no
C2 N2 C4 C6 117.99(17) . . . . no
C8 N3 C1 N1 6.4(3) . . . . no
C3 N3 C1 N1 -177.90(16) . . . . no
C8 N3 C1 N2 -174.16(15) . . . . no
C8 N3 C3 C2 175.42(15) . . . . no
C3 N3 C1 N2 1.55(17) . . . . no
C3 N3 C8 C11 -174.85(15) . . . . no
C1 N3 C3 C2 -0.9(2) . . . . no
C1 N3 C8 C9 119.74(18) . . . . no
C3 N3 C8 C9 -55.63(19) . . . . no
C1 N3 C8 C10 -121.61(18) . . . . no
C3 N3 C8 C10 63.02(19) . . . . no
C1 N3 C8 C11 0.5(2) . . . . no
Si2 N4 C12 N5 -97.1(3) . . . . no
Si2 N4 C12 N6 85.8(3) . . . . no
C13 N5 C15 C16 -143.42(15) . . . . no
C13 N5 C12 N4 -178.21(15) . . . . no
C15 N5 C12 N4 -14.8(2) . . . . no
C13 N5 C12 N6 -0.52(16) . . . . no
C15 N5 C12 N6 162.93(13) . . . . no
C13 N5 C15 C18 -24.7(2) . . . . no
C12 N5 C13 C14 -0.34(19) . . . . no
C12 N5 C15 C16 55.22(19) . . . . no
C12 N5 C15 C18 173.91(14) . . . . no
C15 N5 C13 C14 -164.45(14) . . . . no
C13 N5 C15 C17 94.16(17) . . . . no
C12 N5 C15 C17 -67.19(19) . . . . no
C19 N6 C12 N4 -3.4(2) . . . . no
C14 N6 C12 N4 178.81(16) . . . . no
C19 N6 C12 N5 178.99(13) . . . . no
C12 N6 C19 C21 -71.06(19) . . . . no
C19 N6 C14 C13 -179.30(14) . . . . no
C14 N6 C12 N5 1.16(16) . . . . no
C14 N6 C19 C22 -130.86(16) . . . . no
C12 N6 C14 C13 -1.41(19) . . . . no
C12 N6 C19 C20 169.76(14) . . . . no
C14 N6 C19 C20 -12.7(2) . . . . no
C14 N6 C19 C21 106.47(17) . . . . no
C12 N6 C19 C22 51.6(2) . . . . no
N2 C2 C3 N3 -0.1(2) . . . . no
N5 C13 C14 N6 1.06(19) . . . . no
