#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/36/7103649.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_7103649
loop_
_publ_author_name
'Matsuno, Tadahiro'
'Ichinohe, Masaaki'
'Sekiguchi, Akira'
_publ_section_title
;
 Photochemical isomerization of 1,2,5-trisilabicyclo[3.2.0]hepta-3,6-diene
 to 1,4,7-trisilabicyclo[2.2.1]hepta-2,5-diene
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   10
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              1200
_journal_page_last               1201
_journal_paper_doi               10.1039/b301536j
_journal_year                    2003
_chemical_formula_sum            'C58 H110 Si7'
_chemical_formula_weight         1004.09
_chemical_name_systematic
;
1,4,7,7-tetrakis[di-tert-butyl(methyl)silyl]-2,5-Diphenyl-
1,4,7-trisilabicyclo[2.2.1]hepta-2,5-diene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.604(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6260(3)
_cell_length_b                   35.7560(12)
_cell_length_c                   13.7020(5)
_cell_measurement_reflns_used    58842
_cell_measurement_temperature    120.0(0)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      2.14
_cell_volume                     6248.8(3)
_computing_cell_refinement       'HKL scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        Denzo
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      120.0(0)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'MacScience DIP2030 Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58842
_diffrn_reflns_theta_full        27.92
_diffrn_reflns_theta_max         27.92
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Cube
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0117(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         14571
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0828P)²+2.9926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                10952
_reflns_number_total             14571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b301536j.txt
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_database_code               7103649
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.86663(4) 0.105588(16) 0.18835(5) 0.01626(13) Uani 1 1 d . . .
Si2 Si 1.09703(4) 0.103456(16) 0.32423(5) 0.01602(13) Uani 1 1 d . . .
Si3 Si 0.95074(4) 0.134129(16) 0.36157(5) 0.01568(13) Uani 1 1 d . . .
Si4 Si 0.70612(5) 0.111892(18) 0.03723(5) 0.02028(14) Uani 1 1 d . . .
Si5 Si 1.28348(4) 0.087255(17) 0.40689(5) 0.01896(14) Uani 1 1 d . . .
Si6 Si 0.90255(5) 0.102465(17) 0.49839(5) 0.01900(14) Uani 1 1 d . . .
Si7 Si 0.96282(5) 0.202722(17) 0.34490(5) 0.01901(14) Uani 1 1 d . . .
C1 C 0.92448(16) 0.05631(6) 0.22302(18) 0.0184(4) Uani 1 1 d . . .
C2 C 1.02694(16) 0.05698(6) 0.28493(18) 0.0182(4) Uani 1 1 d . . .
H2 H 1.0628 0.0347 0.3081 0.022 Uiso 1 1 calc R . .
C3 C 1.06687(16) 0.12732(6) 0.19021(17) 0.0174(4) Uani 1 1 d . . .
C4 C 0.96306(16) 0.12755(6) 0.13419(18) 0.0187(4) Uani 1 1 d . . .
H4 H 0.9388 0.1386 0.0685 0.022 Uiso 1 1 calc R . .
C5 C 0.87313(17) 0.02051(6) 0.17750(18) 0.0213(4) Uani 1 1 d . . .
C6 C 0.78124(19) 0.00774(7) 0.1902(2) 0.0272(5) Uani 1 1 d . . .
H6 H 0.7512 0.0216 0.2299 0.033 Uiso 1 1 calc R . .
C7 C 0.7343(2) -0.02557(8) 0.1435(2) 0.0343(6) Uani 1 1 d . . .
H7 H 0.6736 -0.0339 0.1531 0.041 Uiso 1 1 calc R . .
C8 C 0.7770(2) -0.04637(7) 0.0834(2) 0.0349(6) Uani 1 1 d . . .
H8 H 0.7443 -0.0682 0.0513 0.042 Uiso 1 1 calc R . .
C9 C 0.8689(2) -0.03441(7) 0.0711(2) 0.0336(6) Uani 1 1 d . . .
H9 H 0.8982 -0.0484 0.0310 0.040 Uiso 1 1 calc R . .
C10 C 0.91742(19) -0.00153(7) 0.1189(2) 0.0261(5) Uani 1 1 d . . .
H10 H 0.9800 0.0059 0.1119 0.031 Uiso 1 1 calc R . .
C11 C 1.14113(16) 0.14271(6) 0.14241(18) 0.0192(4) Uani 1 1 d . . .
C12 C 1.22403(18) 0.16651(7) 0.1961(2) 0.0257(5) Uani 1 1 d . . .
H12 H 1.2333 0.1737 0.2640 0.031 Uiso 1 1 calc R . .
C13 C 1.29316(19) 0.17958(7) 0.1486(2) 0.0318(6) Uani 1 1 d . . .
H13 H 1.3480 0.1953 0.1853 0.038 Uiso 1 1 calc R . .
C14 C 1.2806(2) 0.16930(7) 0.0477(2) 0.0314(6) Uani 1 1 d . . .
H14 H 1.3277 0.1776 0.0171 0.038 Uiso 1 1 calc R . .
C15 C 1.1972(2) 0.14647(7) -0.0076(2) 0.0296(5) Uani 1 1 d . . .
H15 H 1.1873 0.1399 -0.0761 0.036 Uiso 1 1 calc R . .
C16 C 1.12851(18) 0.13345(7) 0.0394(2) 0.0238(5) Uani 1 1 d . . .
H16 H 1.0728 0.1182 0.0015 0.029 Uiso 1 1 calc R . .
C17 C 0.71405(18) 0.16280(7) 0.0002(2) 0.0274(5) Uani 1 1 d . . .
H17A H 0.7797 0.1671 -0.0092 0.041 Uiso 1 1 calc R . .
H17B H 0.7090 0.1787 0.0546 0.041 Uiso 1 1 calc R . .
H17C H 0.6575 0.1682 -0.0636 0.041 Uiso 1 1 calc R . .
C18 C 0.57174(18) 0.10655(7) 0.0541(2) 0.0271(5) Uani 1 1 d . . .
C19 C 0.55143(19) 0.06785(8) 0.0934(2) 0.0318(6) Uani 1 1 d . . .
H19A H 0.6064 0.0622 0.1581 0.048 Uiso 1 1 calc R . .
H19B H 0.5499 0.0491 0.0426 0.048 Uiso 1 1 calc R . .
H19C H 0.4854 0.0682 0.1038 0.048 Uiso 1 1 calc R . .
C20 C 0.56615(19) 0.13610(8) 0.1335(2) 0.0330(6) Uani 1 1 d . . .
H20A H 0.6213 0.1317 0.1991 0.049 Uiso 1 1 calc R . .
H20B H 0.4995 0.1344 0.1425 0.049 Uiso 1 1 calc R . .
H20C H 0.5742 0.1606 0.1085 0.049 Uiso 1 1 calc R . .
C21 C 0.48182(19) 0.11443(9) -0.0498(2) 0.0351(6) Uani 1 1 d . . .
H21A H 0.4837 0.0963 -0.1009 0.053 Uiso 1 1 calc R . .
H21B H 0.4900 0.1391 -0.0738 0.053 Uiso 1 1 calc R . .
H21C H 0.4159 0.1128 -0.0394 0.053 Uiso 1 1 calc R . .
C22 C 0.71660(19) 0.08232(7) -0.07781(19) 0.0254(5) Uani 1 1 d . . .
C23 C 0.8313(2) 0.07694(8) -0.0708(2) 0.0307(5) Uani 1 1 d . . .
H23A H 0.8701 0.0646 -0.0066 0.046 Uiso 1 1 calc R . .
H23B H 0.8622 0.1009 -0.0730 0.046 Uiso 1 1 calc R . .
H23C H 0.8328 0.0620 -0.1285 0.046 Uiso 1 1 calc R . .
C24 C 0.6672(2) 0.04324(7) -0.0833(2) 0.0317(6) Uani 1 1 d . . .
H24A H 0.7011 0.0302 -0.0189 0.048 Uiso 1 1 calc R . .
H24B H 0.6758 0.0293 -0.1397 0.048 Uiso 1 1 calc R . .
H24C H 0.5938 0.0458 -0.0948 0.048 Uiso 1 1 calc R . .
C25 C 0.6601(2) 0.10246(8) -0.1821(2) 0.0354(6) Uani 1 1 d . . .
H25A H 0.6897 0.1269 -0.1803 0.053 Uiso 1 1 calc R . .
H25B H 0.5869 0.1047 -0.1928 0.053 Uiso 1 1 calc R . .
H25C H 0.6687 0.0883 -0.2381 0.053 Uiso 1 1 calc R . .
C26 C 1.37604(17) 0.12717(7) 0.4119(2) 0.0269(5) Uani 1 1 d . . .
H26A H 1.3627 0.1365 0.3427 0.040 Uiso 1 1 calc R . .
H26B H 1.4471 0.1185 0.4408 0.040 Uiso 1 1 calc R . .
H26C H 1.3654 0.1469 0.4548 0.040 Uiso 1 1 calc R . .
C27 C 1.31845(18) 0.07166(7) 0.54917(19) 0.0252(5) Uani 1 1 d . . .
C28 C 1.3277(2) 0.10678(8) 0.6169(2) 0.0318(6) Uani 1 1 d . . .
H28A H 1.2628 0.1204 0.5925 0.048 Uiso 1 1 calc R . .
H28B H 1.3833 0.1224 0.6124 0.048 Uiso 1 1 calc R . .
H28C H 1.3427 0.0995 0.6881 0.048 Uiso 1 1 calc R . .
C29 C 1.2324(2) 0.04597(8) 0.5604(2) 0.0340(6) Uani 1 1 d . . .
H29A H 1.2265 0.0240 0.5183 0.051 Uiso 1 1 calc R . .
H29B H 1.1667 0.0591 0.5377 0.051 Uiso 1 1 calc R . .
H29C H 1.2503 0.0388 0.6321 0.051 Uiso 1 1 calc R . .
C30 C 1.4248(2) 0.05121(8) 0.5931(2) 0.0361(6) Uani 1 1 d . . .
H30A H 1.4227 0.0290 0.5530 0.054 Uiso 1 1 calc R . .
H30B H 1.4383 0.0445 0.6645 0.054 Uiso 1 1 calc R . .
H30C H 1.4795 0.0674 0.5893 0.054 Uiso 1 1 calc R . .
C31 C 1.31230(17) 0.04904(6) 0.3203(2) 0.0228(5) Uani 1 1 d . . .
C32 C 1.28369(19) 0.00907(7) 0.3432(2) 0.0274(5) Uani 1 1 d . . .
H32A H 1.3189 0.0035 0.4157 0.041 Uiso 1 1 calc R . .
H32B H 1.3051 -0.0085 0.3015 0.041 Uiso 1 1 calc R . .
H32C H 1.2093 0.0073 0.3266 0.041 Uiso 1 1 calc R . .
C33 C 1.43082(19) 0.04915(8) 0.3376(2) 0.0317(6) Uani 1 1 d . . .
H33A H 1.4515 0.0737 0.3241 0.047 Uiso 1 1 calc R . .
H33B H 1.4446 0.0315 0.2911 0.047 Uiso 1 1 calc R . .
H33C H 1.4700 0.0422 0.4084 0.047 Uiso 1 1 calc R . .
C34 C 1.2544(2) 0.05724(7) 0.2042(2) 0.0295(5) Uani 1 1 d . . .
H34A H 1.2711 0.0821 0.1885 0.044 Uiso 1 1 calc R . .
H34B H 1.1802 0.0552 0.1886 0.044 Uiso 1 1 calc R . .
H34C H 1.2758 0.0396 0.1629 0.044 Uiso 1 1 calc R . .
C35 C 0.94193(19) 0.05143(6) 0.5005(2) 0.0267(5) Uani 1 1 d . . .
H35A H 1.0165 0.0497 0.5182 0.040 Uiso 1 1 calc R . .
H35B H 0.9074 0.0406 0.4330 0.040 Uiso 1 1 calc R . .
H35C H 0.9218 0.0382 0.5515 0.040 Uiso 1 1 calc R . .
C36 C 0.75179(17) 0.10070(7) 0.46199(19) 0.0226(5) Uani 1 1 d . . .
C37 C 0.71021(19) 0.07390(8) 0.3688(2) 0.0292(5) Uani 1 1 d . . .
H37A H 0.7441 0.0500 0.3872 0.044 Uiso 1 1 calc R . .
H37B H 0.7247 0.0840 0.3104 0.044 Uiso 1 1 calc R . .
H37C H 0.6359 0.0709 0.3506 0.044 Uiso 1 1 calc R . .
C38 C 0.7210(2) 0.08471(8) 0.5519(2) 0.0310(6) Uani 1 1 d . . .
H38A H 0.7543 0.0609 0.5727 0.047 Uiso 1 1 calc R . .
H38B H 0.6463 0.0817 0.5288 0.047 Uiso 1 1 calc R . .
H38C H 0.7433 0.1016 0.6100 0.047 Uiso 1 1 calc R . .
C39 C 0.69656(19) 0.13849(7) 0.4310(2) 0.0305(5) Uani 1 1 d . . .
H39A H 0.7217 0.1555 0.4886 0.046 Uiso 1 1 calc R . .
H39B H 0.6223 0.1352 0.4125 0.046 Uiso 1 1 calc R . .
H39C H 0.7111 0.1484 0.3724 0.046 Uiso 1 1 calc R . .
C40 C 0.97460(18) 0.12091(7) 0.63827(19) 0.0241(5) Uani 1 1 d . . .
C41 C 0.9287(2) 0.15702(8) 0.6639(2) 0.0362(6) Uani 1 1 d . . .
H41A H 0.8566 0.1530 0.6559 0.054 Uiso 1 1 calc R . .
H41B H 0.9332 0.1765 0.6174 0.054 Uiso 1 1 calc R . .
H41C H 0.9675 0.1642 0.7345 0.054 Uiso 1 1 calc R . .
C42 C 1.08956(19) 0.12790(8) 0.6517(2) 0.0326(6) Uani 1 1 d . . .
H42A H 1.1194 0.1054 0.6358 0.049 Uiso 1 1 calc R . .
H42B H 1.1277 0.1352 0.7224 0.049 Uiso 1 1 calc R . .
H42C H 1.0936 0.1475 0.6053 0.049 Uiso 1 1 calc R . .
C43 C 0.9742(2) 0.09113(9) 0.7201(2) 0.0384(6) Uani 1 1 d . . .
H43A H 1.0026 0.0681 0.7054 0.058 Uiso 1 1 calc R . .
H43B H 0.9036 0.0871 0.7172 0.058 Uiso 1 1 calc R . .
H43C H 1.0162 0.0997 0.7884 0.058 Uiso 1 1 calc R . .
C44 C 0.9628(2) 0.21179(6) 0.2087(2) 0.0251(5) Uani 1 1 d . . .
H44A H 0.8990 0.2024 0.1585 0.038 Uiso 1 1 calc R . .
H44B H 1.0216 0.1994 0.2000 0.038 Uiso 1 1 calc R . .
H44C H 0.9678 0.2382 0.1988 0.038 Uiso 1 1 calc R . .
C45 C 0.84364(18) 0.23115(6) 0.3502(2) 0.0250(5) Uani 1 1 d . . .
C46 C 0.8226(2) 0.22697(8) 0.4524(2) 0.0326(6) Uani 1 1 d . . .
H46A H 0.8829 0.2352 0.5095 0.049 Uiso 1 1 calc R . .
H46B H 0.8088 0.2012 0.4624 0.049 Uiso 1 1 calc R . .
H46C H 0.7630 0.2419 0.4493 0.049 Uiso 1 1 calc R . .
C47 C 0.74649(19) 0.21799(8) 0.2587(2) 0.0320(6) Uani 1 1 d . . .
H47A H 0.7595 0.2205 0.1945 0.048 Uiso 1 1 calc R . .
H47B H 0.6871 0.2330 0.2557 0.048 Uiso 1 1 calc R . .
H47C H 0.7323 0.1923 0.2688 0.048 Uiso 1 1 calc R . .
C48 C 0.8574(2) 0.27334(7) 0.3343(3) 0.0364(6) Uani 1 1 d . . .
H48A H 0.8705 0.2771 0.2706 0.055 Uiso 1 1 calc R . .
H48B H 0.9155 0.2828 0.3918 0.055 Uiso 1 1 calc R . .
H48C H 0.7947 0.2864 0.3308 0.055 Uiso 1 1 calc R . .
C49 C 1.09439(18) 0.22293(6) 0.4382(2) 0.0239(5) Uani 1 1 d . . .
C50 C 1.18050(18) 0.19339(7) 0.4592(2) 0.0287(5) Uani 1 1 d . . .
H50A H 1.1840 0.1848 0.3941 0.043 Uiso 1 1 calc R . .
H50B H 1.1649 0.1727 0.4960 0.043 Uiso 1 1 calc R . .
H50C H 1.2466 0.2041 0.5005 0.043 Uiso 1 1 calc R . .
C51 C 1.1276(2) 0.25638(7) 0.3852(3) 0.0369(6) Uani 1 1 d . . .
H51A H 1.0756 0.2757 0.3712 0.055 Uiso 1 1 calc R . .
H51B H 1.1341 0.2483 0.3209 0.055 Uiso 1 1 calc R . .
H51C H 1.1938 0.2659 0.4306 0.055 Uiso 1 1 calc R . .
C52 C 1.0913(2) 0.23631(8) 0.5439(2) 0.0333(6) Uani 1 1 d . . .
H52A H 1.0376 0.2549 0.5324 0.050 Uiso 1 1 calc R . .
H52B H 1.1579 0.2469 0.5844 0.050 Uiso 1 1 calc R . .
H52C H 1.0764 0.2155 0.5806 0.050 Uiso 1 1 calc R . .
C53 C 0.3555(5) 0.20100(16) -0.2340(5) 0.116(2) Uani 1 1 d D . .
H53A H 0.3615 0.1929 -0.2984 0.175 Uiso 1 1 calc R . .
H53B H 0.2895 0.2134 -0.2479 0.175 Uiso 1 1 calc R . .
H53C H 0.3593 0.1797 -0.1902 0.175 Uiso 1 1 calc R . .
C54 C 0.4473(5) 0.22868(16) -0.1772(5) 0.108(2) Uani 1 1 d D . .
H54A H 0.5138 0.2160 -0.1634 0.129 Uiso 1 1 calc R . .
H54B H 0.4448 0.2497 -0.2229 0.129 Uiso 1 1 calc R . .
C55 C 0.4416(4) 0.24259(17) -0.0794(5) 0.0923(16) Uani 1 1 d D . .
H55A H 0.4482 0.2215 -0.0331 0.111 Uiso 1 1 calc R . .
H55B H 0.3726 0.2533 -0.0935 0.111 Uiso 1 1 calc R . .
C56 C 0.5223(3) 0.27143(13) -0.0228(4) 0.0732(13) Uani 1 1 d D . .
H56A H 0.5918 0.2614 -0.0104 0.088 Uiso 1 1 calc R . .
H56B H 0.5137 0.2934 -0.0666 0.088 Uiso 1 1 calc R . .
C57 C 0.5136(3) 0.28265(13) 0.0796(4) 0.0736(13) Uani 1 1 d D . .
H57A H 0.4430 0.2916 0.0671 0.088 Uiso 1 1 calc R . .
H57B H 0.5246 0.2607 0.1239 0.088 Uiso 1 1 calc R . .
C58 C 0.5895(3) 0.31222(13) 0.1361(4) 0.0804(14) Uani 1 1 d D . .
H58A H 0.5796 0.3180 0.2004 0.121 Uiso 1 1 calc R . .
H58B H 0.5780 0.3343 0.0936 0.121 Uiso 1 1 calc R . .
H58C H 0.6597 0.3034 0.1506 0.121 Uiso 1 1 calc R . .
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'
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
C4 Si1 C1 101.33(9) . . ?
C4 Si1 Si4 99.67(7) . . ?
C1 Si1 Si4 117.57(7) . . ?
C4 Si1 Si3 93.10(7) . . ?
C1 Si1 Si3 97.49(7) . . ?
Si4 Si1 Si3 138.97(3) . . ?
C2 Si2 C3 101.50(10) . . ?
C2 Si2 Si5 105.04(7) . . ?
C3 Si2 Si5 112.41(7) . . ?
C2 Si2 Si3 94.88(7) . . ?
C3 Si2 Si3 94.77(7) . . ?
Si5 Si2 Si3 141.62(3) . . ?
Si1 Si3 Si6 112.56(3) . . ?
Si1 Si3 Si7 110.19(3) . . ?
Si6 Si3 Si7 124.67(3) . . ?
Si1 Si3 Si2 75.73(3) . . ?
Si6 Si3 Si2 113.68(3) . . ?
Si7 Si3 Si2 109.56(3) . . ?
C17 Si4 C18 105.75(11) . . ?
C17 Si4 C22 106.05(12) . . ?
C18 Si4 C22 112.69(11) . . ?
C17 Si4 Si1 101.36(8) . . ?
C18 Si4 Si1 119.60(9) . . ?
C22 Si4 Si1 109.79(8) . . ?
C26 Si5 C27 104.98(12) . . ?
C26 Si5 C31 106.16(11) . . ?
C27 Si5 C31 112.68(11) . . ?
C26 Si5 Si2 114.01(8) . . ?
C27 Si5 Si2 112.53(7) . . ?
C31 Si5 Si2 106.45(7) . . ?
C35 Si6 C40 105.67(11) . . ?
C35 Si6 C36 103.94(10) . . ?
C40 Si6 C36 112.85(10) . . ?
C35 Si6 Si3 107.64(8) . . ?
C40 Si6 Si3 114.70(8) . . ?
C36 Si6 Si3 111.15(8) . . ?
C44 Si7 C49 105.38(11) . . ?
C44 Si7 C45 103.72(11) . . ?
C49 Si7 C45 111.88(10) . . ?
C44 Si7 Si3 106.48(8) . . ?
C49 Si7 Si3 112.63(8) . . ?
C45 Si7 Si3 115.63(8) . . ?
C2 C1 C5 120.45(19) . . ?
C2 C1 Si1 112.43(16) . . ?
C5 C1 Si1 126.49(16) . . ?
C1 C2 Si2 119.85(16) . . ?
C1 C2 H2 120.1 . . ?
Si2 C2 H2 120.1 . . ?
C4 C3 C11 119.0(2) . . ?
C4 C3 Si2 111.86(16) . . ?
C11 C3 Si2 129.05(16) . . ?
C3 C4 Si1 120.48(17) . . ?
C3 C4 H4 119.8 . . ?
Si1 C4 H4 119.8 . . ?
C6 C5 C10 118.1(2) . . ?
C6 C5 C1 122.6(2) . . ?
C10 C5 C1 119.3(2) . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 120.1(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 120.9(2) . . ?
C9 C10 H10 119.5 . . ?
C5 C10 H10 119.5 . . ?
C12 C11 C16 117.6(2) . . ?
C12 C11 C3 122.7(2) . . ?
C16 C11 C3 119.6(2) . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C11 C16 H16 119.2 . . ?
Si4 C17 H17A 109.5 . . ?
Si4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C21 107.9(2) . . ?
C20 C18 C19 108.0(2) . . ?
C21 C18 C19 107.7(2) . . ?
C20 C18 Si4 107.54(16) . . ?
C21 C18 Si4 110.46(18) . . ?
C19 C18 Si4 115.05(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C25 108.1(2) . . ?
C24 C22 C23 107.8(2) . . ?
C25 C22 C23 106.2(2) . . ?
C24 C22 Si4 112.16(17) . . ?
C25 C22 Si4 110.00(18) . . ?
C23 C22 Si4 112.27(17) . . ?
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 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si5 C26 H26A 109.5 . . ?
Si5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 109.3(2) . . ?
C29 C27 C30 108.8(2) . . ?
C28 C27 C30 106.5(2) . . ?
C29 C27 Si5 110.43(17) . . ?
C28 C27 Si5 108.30(18) . . ?
C30 C27 Si5 113.41(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C32 108.3(2) . . ?
C34 C31 C33 106.6(2) . . ?
C32 C31 C33 107.21(19) . . ?
C34 C31 Si5 111.03(15) . . ?
C32 C31 Si5 114.12(17) . . ?
C33 C31 Si5 109.24(17) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si6 C35 H35A 109.5 . . ?
Si6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C39 C36 C37 108.6(2) . . ?
C39 C36 C38 107.6(2) . . ?
C37 C36 C38 107.9(2) . . ?
C39 C36 Si6 114.56(16) . . ?
C37 C36 Si6 106.37(15) . . ?
C38 C36 Si6 111.60(17) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 108.6(2) . . ?
C41 C40 C43 108.0(2) . . ?
C42 C40 C43 106.8(2) . . ?
C41 C40 Si6 114.19(17) . . ?
C42 C40 Si6 108.38(17) . . ?
C43 C40 Si6 110.66(18) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 109.3(2) . . ?
C46 C45 C48 107.1(2) . . ?
C47 C45 C48 107.2(2) . . ?
C46 C45 Si7 114.28(18) . . ?
C47 C45 Si7 107.50(17) . . ?
C48 C45 Si7 111.25(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C52 108.1(2) . . ?
C50 C49 C51 106.9(2) . . ?
C52 C49 C51 108.1(2) . . ?
C50 C49 Si7 109.70(15) . . ?
C52 C49 Si7 114.26(16) . . ?
C51 C49 Si7 109.52(19) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C53 112.3(6) . . ?
C55 C54 H54A 109.1 . . ?
C53 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
C53 C54 H54B 109.1 . . ?
H54A C54 H54B 107.9 . . ?
C54 C55 C56 116.1(5) . . ?
C54 C55 H55A 108.3 . . ?
C56 C55 H55A 108.3 . . ?
C54 C55 H55B 108.3 . . ?
C56 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C57 C56 C55 112.3(4) . . ?
C57 C56 H56A 109.2 . . ?
C55 C56 H56A 109.2 . . ?
C57 C56 H56B 109.2 . . ?
C55 C56 H56B 109.2 . . ?
H56A C56 H56B 107.9 . . ?
C58 C57 C56 113.9(4) . . ?
C58 C57 H57A 108.8 . . ?
C56 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
C56 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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 C4 1.892(2) . ?
Si1 C1 1.920(2) . ?
Si1 Si4 2.4360(8) . ?
Si1 Si3 2.4646(9) . ?
Si2 C2 1.898(2) . ?
Si2 C3 1.933(2) . ?
Si2 Si5 2.4591(8) . ?
Si2 Si3 2.4811(8) . ?
Si3 Si6 2.4686(8) . ?
Si3 Si7 2.4741(8) . ?
Si4 C17 1.903(3) . ?
Si4 C18 1.934(2) . ?
Si4 C22 1.945(3) . ?
Si5 C26 1.890(2) . ?
Si5 C27 1.920(3) . ?
Si5 C31 1.938(2) . ?
Si6 C35 1.899(2) . ?
Si6 C40 1.936(3) . ?
Si6 C36 1.937(2) . ?
Si7 C44 1.894(3) . ?
Si7 C49 1.938(2) . ?
Si7 C45 1.939(2) . ?
C1 C2 1.355(3) . ?
C1 C5 1.487(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.351(3) . ?
C3 C11 1.491(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(3) . ?
C5 C10 1.403(3) . ?
C6 C7 1.396(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.399(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.401(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.382(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C20 1.538(4) . ?
C18 C21 1.543(3) . ?
C18 C19 1.545(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C24 1.541(3) . ?
C22 C25 1.543(4) . ?
C22 C23 1.544(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C29 1.539(3) . ?
C27 C28 1.540(4) . ?
C27 C30 1.544(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C34 1.535(3) . ?
C31 C32 1.542(3) . ?
C31 C33 1.547(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C39 1.532(3) . ?
C36 C37 1.536(3) . ?
C36 C38 1.544(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C41 1.528(4) . ?
C40 C42 1.532(3) . ?
C40 C43 1.548(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.532(4) . ?
C45 C47 1.542(4) . ?
C45 C48 1.545(3) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.529(3) . ?
C49 C52 1.540(3) . ?
C49 C51 1.547(3) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.570(7) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.458(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.508(6) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.504(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.491(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180723
