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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/79/7107920.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_7107920
loop_
_publ_author_name
'Brandon Djukic'
'Dmitrii Perepichka'
_publ_section_title
;
 Unexpected formation of a cyclic vinylene sulfate in the synthesis of
 ethynyl-substituted acenes
;
_journal_name_full               Chem.Commun.
_journal_page_first              6651
_journal_paper_doi               10.1039/c2cc32805d
_journal_volume                  48
_journal_year                    2012
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C44 H56 Si2'
_chemical_formula_sum            'C44 H56 Si2'
_chemical_formula_weight         641.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 100.686(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.5106(6)
_cell_length_b                   18.8272(7)
_cell_length_c                   29.1708(12)
_cell_measurement_reflns_used    26833
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.91
_cell_measurement_theta_min      2.81
_cell_volume                     7831.1(5)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Quazar MX'
_diffrn_radiation_source         'Incoatec I\muS Microsource '
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            165570
_diffrn_reflns_theta_full        70.77
_diffrn_reflns_theta_max         70.77
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_T_max  0.9799
_exptl_absorpt_correction_T_min  0.7709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         14770
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0979
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1238P)²+18.2502P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2740
_refine_ls_wR_factor_ref         0.2912
_reflns_number_gt                11788
_reflns_number_total             14770
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cc32805d.txt
_cod_data_source_block           pere19
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7107920
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.92133(9) 0.92027(7) 0.11205(5) 0.0503(3) Uani 1 1 d D . .
Si2 Si 0.27629(9) 0.56696(6) 0.15347(5) 0.0500(3) Uani 1 1 d . . .
C1 C 0.7021(3) 0.7781(2) 0.24370(18) 0.0521(11) Uani 1 1 d . . .
H1 H 0.7435 0.7966 0.2700 0.063 Uiso 1 1 calc R . .
C2 C 0.7189(3) 0.7915(2) 0.20030(17) 0.0499(11) Uani 1 1 d . . .
H2 H 0.7716 0.8197 0.1970 0.060 Uiso 1 1 calc R . .
C3 C 0.6596(3) 0.7645(2) 0.15956(16) 0.0418(9) Uani 1 1 d . . .
C4 C 0.6777(3) 0.7770(2) 0.11463(16) 0.0423(9) Uani 1 1 d . A .
C5 C 0.6213(3) 0.7466(2) 0.07490(16) 0.0434(9) Uani 1 1 d . . .
C6 C 0.6420(3) 0.7541(2) 0.02957(17) 0.0486(10) Uani 1 1 d . . .
H6 H 0.6951 0.7812 0.0254 0.058 Uiso 1 1 calc R . .
C7 C 0.5873(4) 0.7232(2) -0.00806(18) 0.0550(12) Uani 1 1 d . . .
H7 H 0.6039 0.7269 -0.0380 0.066 Uiso 1 1 calc R . .
C8 C 0.5059(4) 0.6859(2) -0.00269(18) 0.0559(12) Uani 1 1 d . . .
H8 H 0.4667 0.6660 -0.0293 0.067 Uiso 1 1 calc R . .
C9 C 0.4826(3) 0.6779(2) 0.04011(17) 0.0504(11) Uani 1 1 d . . .
H9 H 0.4269 0.6530 0.0430 0.060 Uiso 1 1 calc R . .
C10 C 0.5407(3) 0.7063(2) 0.08066(16) 0.0415(9) Uani 1 1 d . . .
C11 C 0.5211(3) 0.6948(2) 0.12590(16) 0.0411(9) Uani 1 1 d . . .
C12 C 0.5810(3) 0.7225(2) 0.16585(16) 0.0408(9) Uani 1 1 d . . .
C13 C 0.5656(3) 0.7103(2) 0.21168(16) 0.0451(10) Uani 1 1 d . . .
H13 H 0.5128 0.6826 0.2157 0.054 Uiso 1 1 calc R . .
C14 C 0.6234(3) 0.7366(2) 0.25062(17) 0.0462(10) Uani 1 1 d . . .
C15 C 0.6028(3) 0.7229(2) 0.29670(18) 0.0513(11) Uani 1 1 d . . .
H15 H 0.5473 0.6968 0.2981 0.062 Uiso 1 1 calc R . .
C16 C 0.6547(3) 0.7435(3) 0.33736(18) 0.0527(11) Uani 1 1 d . . .
H16 H 0.7110 0.7684 0.3357 0.063 Uiso 1 1 calc R . .
C17 C 0.6340(4) 0.7318(3) 0.38414(18) 0.0566(12) Uani 1 1 d . . .
C18 C 0.5506(4) 0.7011(3) 0.3914(2) 0.0601(13) Uani 1 1 d . . .
H18 H 0.5047 0.6865 0.3655 0.072 Uiso 1 1 calc R . .
C19 C 0.5342(5) 0.6917(3) 0.4367(2) 0.0708(16) Uani 1 1 d . . .
H19 H 0.4775 0.6702 0.4414 0.085 Uiso 1 1 calc R . .
C20 C 0.5995(5) 0.7131(3) 0.4744(2) 0.0771(18) Uani 1 1 d . . .
H20 H 0.5874 0.7070 0.5051 0.093 Uiso 1 1 calc R . .
C21 C 0.6822(5) 0.7435(3) 0.4679(2) 0.0771(17) Uani 1 1 d . . .
H21 H 0.7276 0.7584 0.4940 0.093 Uiso 1 1 calc R . .
C22 C 0.6989(5) 0.7522(3) 0.4226(2) 0.0685(14) Uani 1 1 d . . .
H22 H 0.7564 0.7727 0.4182 0.082 Uiso 1 1 calc R . .
C23 C 0.7557(3) 0.8221(2) 0.10934(17) 0.0473(10) Uani 1 1 d . . .
C24 C 0.8181(3) 0.8615(2) 0.10710(18) 0.0536(11) Uani 1 1 d . A .
C25 C 1.0328(5) 0.8198(4) 0.1673(3) 0.086(2) Uani 0.815(4) 1 d PD A 1
H25A H 0.9730 0.7975 0.1700 0.129 Uiso 0.815(4) 1 calc PR A 1
H25B H 1.0511 0.8535 0.1930 0.129 Uiso 0.815(4) 1 calc PR A 1
H25C H 1.0812 0.7831 0.1687 0.129 Uiso 0.815(4) 1 calc PR A 1
C26 C 1.0221(4) 0.8594(3) 0.1204(3) 0.0671(18) Uani 0.815(4) 1 d PD A 1
H26 H 1.0075 0.8225 0.0955 0.081 Uiso 0.815(4) 1 calc PR A 1
C27 C 1.1150(5) 0.8937(5) 0.1145(4) 0.089(3) Uani 0.815(4) 1 d PD A 1
H27A H 1.1078 0.9151 0.0834 0.134 Uiso 0.815(4) 1 calc PR A 1
H27B H 1.1642 0.8574 0.1179 0.134 Uiso 0.815(4) 1 calc PR A 1
H27C H 1.1324 0.9305 0.1383 0.134 Uiso 0.815(4) 1 calc PR A 1
C28 C 0.9196(5) 0.9237(4) 0.0160(2) 0.0716(19) Uani 0.815(4) 1 d PD A 1
H28A H 0.9754 0.8938 0.0243 0.107 Uiso 0.815(4) 1 calc PR A 1
H28B H 0.9240 0.9515 -0.0119 0.107 Uiso 0.815(4) 1 calc PR A 1
H28C H 0.8635 0.8937 0.0098 0.107 Uiso 0.815(4) 1 calc PR A 1
C29 C 0.9131(4) 0.9738(3) 0.0562(2) 0.0604(15) Uani 0.815(4) 1 d PD A 1
H29 H 0.9689 1.0059 0.0602 0.072 Uiso 0.815(4) 1 calc PR A 1
C30 C 0.8258(5) 1.0202(4) 0.0432(3) 0.0691(18) Uani 0.815(4) 1 d PD A 1
H30A H 0.8211 1.0523 0.0691 0.104 Uiso 0.815(4) 1 calc PR A 1
H30B H 0.7699 0.9899 0.0368 0.104 Uiso 0.815(4) 1 calc PR A 1
H30C H 0.8302 1.0481 0.0153 0.104 Uiso 0.815(4) 1 calc PR A 1
C31 C 0.8237(6) 1.0225(4) 0.1592(3) 0.077(2) Uani 0.815(4) 1 d PD A 1
H31A H 0.7693 0.9911 0.1510 0.116 Uiso 0.815(4) 1 calc PR A 1
H31B H 0.8226 1.0582 0.1347 0.116 Uiso 0.815(4) 1 calc PR A 1
H31C H 0.8214 1.0462 0.1889 0.116 Uiso 0.815(4) 1 calc PR A 1
C32 C 0.9138(4) 0.9787(3) 0.1639(2) 0.0618(16) Uani 0.815(4) 1 d PD A 1
H32 H 0.9134 0.9458 0.1908 0.074 Uiso 0.815(4) 1 calc PR A 1
C33 C 0.9999(6) 1.0258(4) 0.1777(3) 0.080(2) Uani 0.815(4) 1 d PD A 1
H33A H 1.0567 0.9967 0.1807 0.120 Uiso 0.815(4) 1 calc PR A 1
H33B H 0.9979 1.0489 0.2076 0.120 Uiso 0.815(4) 1 calc PR A 1
H33C H 1.0006 1.0621 0.1537 0.120 Uiso 0.815(4) 1 calc PR A 1
C125 C 0.988(2) 0.8772(19) 0.2104(8) 0.086(2) Uani 0.185(4) 1 d PD A 2
H12A H 0.9700 0.9210 0.2246 0.129 Uiso 0.185(4) 1 calc PR A 2
H12B H 1.0413 0.8554 0.2311 0.129 Uiso 0.185(4) 1 calc PR A 2
H12C H 0.9349 0.8441 0.2055 0.129 Uiso 0.185(4) 1 calc PR A 2
C126 C 1.0151(13) 0.8942(13) 0.1641(6) 0.0671(18) Uani 0.185(4) 1 d PD A 2
H126 H 1.0476 0.9408 0.1715 0.081 Uiso 0.185(4) 1 calc PR A 2
C127 C 1.0963(17) 0.8483(19) 0.1559(12) 0.089(3) Uani 0.185(4) 1 d PD A 2
H12D H 1.1157 0.8629 0.1269 0.134 Uiso 0.185(4) 1 calc PR A 2
H12E H 1.0766 0.7984 0.1535 0.134 Uiso 0.185(4) 1 calc PR A 2
H12F H 1.1490 0.8538 0.1820 0.134 Uiso 0.185(4) 1 calc PR A 2
C128 C 0.8995(19) 0.879(2) 0.0170(7) 0.0716(19) Uani 0.185(4) 1 d PD A 2
H12G H 0.8486 0.8502 0.0249 0.107 Uiso 0.185(4) 1 calc PR A 2
H12H H 0.9277 0.8548 -0.0066 0.107 Uiso 0.185(4) 1 calc PR A 2
H12I H 0.8745 0.9252 0.0048 0.107 Uiso 0.185(4) 1 calc PR A 2
C129 C 0.9741(14) 0.8911(12) 0.0608(6) 0.0604(15) Uani 0.185(4) 1 d PD A 2
H129 H 1.0029 0.8435 0.0693 0.072 Uiso 0.185(4) 1 calc PR A 2
C130 C 1.0527(17) 0.9380(15) 0.0503(10) 0.0691(18) Uani 0.185(4) 1 d PD A 2
H13A H 1.1020 0.9416 0.0781 0.104 Uiso 0.185(4) 1 calc PR A 2
H13B H 1.0280 0.9855 0.0413 0.104 Uiso 0.185(4) 1 calc PR A 2
H13C H 1.0788 0.9173 0.0246 0.104 Uiso 0.185(4) 1 calc PR A 2
C131 C 0.808(2) 1.0362(15) 0.0786(10) 0.077(2) Uani 0.185(4) 1 d PD A 2
H13D H 0.8245 1.0265 0.0480 0.116 Uiso 0.185(4) 1 calc PR A 2
H13E H 0.7951 1.0869 0.0812 0.116 Uiso 0.185(4) 1 calc PR A 2
H13F H 0.7526 1.0086 0.0819 0.116 Uiso 0.185(4) 1 calc PR A 2
C132 C 0.8894(17) 1.0152(8) 0.1166(7) 0.0618(16) Uani 0.185(4) 1 d PD A 2
H132 H 0.9447 1.0439 0.1117 0.074 Uiso 0.185(4) 1 calc PR A 2
C133 C 0.870(3) 1.0349(17) 0.1648(9) 0.080(2) Uani 0.185(4) 1 d PD A 2
H13G H 0.9230 1.0194 0.1888 0.120 Uiso 0.185(4) 1 calc PR A 2
H13H H 0.8127 1.0115 0.1698 0.120 Uiso 0.185(4) 1 calc PR A 2
H13I H 0.8630 1.0865 0.1667 0.120 Uiso 0.185(4) 1 calc PR A 2
C34 C 0.4414(3) 0.6538(2) 0.13231(17) 0.0457(10) Uani 1 1 d . . .
C35 C 0.3764(3) 0.6180(2) 0.13971(18) 0.0497(11) Uani 1 1 d . . .
C36 C 0.0771(4) 0.5827(4) 0.1315(3) 0.0820(19) Uani 1 1 d . . .
H36A H 0.0237 0.6153 0.1287 0.123 Uiso 1 1 calc R . .
H36B H 0.0773 0.5509 0.1581 0.123 Uiso 1 1 calc R . .
H36C H 0.0718 0.5545 0.1029 0.123 Uiso 1 1 calc R . .
C37 C 0.1689(4) 0.6257(3) 0.1390(2) 0.0673(15) Uani 1 1 d . . .
H37 H 0.1686 0.6566 0.1668 0.081 Uiso 1 1 calc R . .
C38 C 0.1702(4) 0.6755(4) 0.0975(3) 0.089(2) Uani 1 1 d . . .
H38A H 0.1721 0.6472 0.0695 0.133 Uiso 1 1 calc R . .
H38B H 0.2258 0.7060 0.1042 0.133 Uiso 1 1 calc R . .
H38C H 0.1136 0.7050 0.0925 0.133 Uiso 1 1 calc R . .
C39 C 0.2540(6) 0.4971(4) 0.0663(2) 0.090(2) Uani 1 1 d . . .
H39A H 0.3097 0.5210 0.0592 0.135 Uiso 1 1 calc R . .
H39B H 0.1989 0.5273 0.0566 0.135 Uiso 1 1 calc R . .
H39C H 0.2449 0.4519 0.0494 0.135 Uiso 1 1 calc R . .
C40 C 0.2673(4) 0.4830(3) 0.1186(2) 0.0597(13) Uani 1 1 d . . .
H40 H 0.2101 0.4574 0.1243 0.072 Uiso 1 1 calc R . .
C41 C 0.3502(4) 0.4336(3) 0.1336(3) 0.0772(18) Uani 1 1 d . . .
H41A H 0.3411 0.3902 0.1147 0.116 Uiso 1 1 calc R . .
H41B H 0.3549 0.4214 0.1666 0.116 Uiso 1 1 calc R . .
H41C H 0.4079 0.4573 0.1290 0.116 Uiso 1 1 calc R . .
C42 C 0.3126(4) 0.6147(3) 0.2470(2) 0.0672(14) Uani 1 1 d . . .
H42A H 0.2547 0.6423 0.2385 0.101 Uiso 1 1 calc R . .
H42B H 0.3659 0.6430 0.2413 0.101 Uiso 1 1 calc R . .
H42C H 0.3218 0.6019 0.2801 0.101 Uiso 1 1 calc R . .
C43 C 0.3052(4) 0.5467(3) 0.21741(19) 0.0568(12) Uani 1 1 d . . .
H43 H 0.3684 0.5238 0.2235 0.068 Uiso 1 1 calc R . .
C44 C 0.2366(4) 0.4944(3) 0.2335(2) 0.0678(15) Uani 1 1 d . . .
H44A H 0.2415 0.4980 0.2674 0.102 Uiso 1 1 calc R . .
H44B H 0.2520 0.4459 0.2253 0.102 Uiso 1 1 calc R . .
H44C H 0.1724 0.5059 0.2181 0.102 Uiso 1 1 calc R . .
Si3 Si 0.41568(9) 0.14903(6) 0.14312(5) 0.0452(3) Uani 1 1 d . . .
Si4 Si -0.26039(8) 0.49413(6) 0.13661(4) 0.0395(3) Uani 1 1 d . . .
C51 C 0.1727(3) 0.3059(2) 0.26270(16) 0.0463(10) Uani 1 1 d . . .
H51 H 0.2098 0.2895 0.2910 0.056 Uiso 1 1 calc R . .
C52 C 0.1994(3) 0.2906(2) 0.22167(16) 0.0442(10) Uani 1 1 d . . .
H52 H 0.2543 0.2630 0.2219 0.053 Uiso 1 1 calc R . .
C53 C 0.1477(3) 0.31481(19) 0.17842(15) 0.0376(8) Uani 1 1 d . . .
C54 C 0.1740(3) 0.29878(19) 0.13534(16) 0.0400(9) Uani 1 1 d . . .
C55 C 0.1218(3) 0.3265(2) 0.09311(15) 0.0398(9) Uani 1 1 d . . .
C56 C 0.1482(3) 0.3115(3) 0.04911(17) 0.0496(10) Uani 1 1 d . . .
H56 H 0.2010 0.2821 0.0480 0.059 Uiso 1 1 calc R . .
C57 C 0.0984(4) 0.3388(3) 0.00905(18) 0.0579(12) Uani 1 1 d . . .
H57 H 0.1157 0.3276 -0.0200 0.070 Uiso 1 1 calc R . .
C58 C 0.0214(4) 0.3835(3) 0.01015(18) 0.0584(12) Uani 1 1 d . . .
H58 H -0.0110 0.4041 -0.0180 0.070 Uiso 1 1 calc R . .
C59 C -0.0074(3) 0.3978(3) 0.05112(17) 0.0495(10) Uani 1 1 d . . .
H59 H -0.0606 0.4273 0.0510 0.059 Uiso 1 1 calc R . .
C60 C 0.0412(3) 0.3693(2) 0.09404(15) 0.0403(9) Uani 1 1 d . . .
C61 C 0.0123(3) 0.3823(2) 0.13689(15) 0.0385(9) Uani 1 1 d . . .
C62 C 0.0649(3) 0.35606(19) 0.17899(15) 0.0375(8) Uani 1 1 d . . .
C63 C 0.0382(3) 0.36976(19) 0.22275(15) 0.0381(9) Uani 1 1 d . . .
H63 H -0.0174 0.3962 0.2232 0.046 Uiso 1 1 calc R . .
C64 C 0.0896(3) 0.3461(2) 0.26421(16) 0.0422(9) Uani 1 1 d . . .
C65 C 0.0584(3) 0.3634(2) 0.30765(16) 0.0425(9) Uani 1 1 d . . .
H65 H -0.0017 0.3847 0.3050 0.051 Uiso 1 1 calc R . .
C66 C 0.1063(3) 0.3520(2) 0.35077(16) 0.0474(10) Uani 1 1 d . . .
H66 H 0.1654 0.3291 0.3532 0.057 Uiso 1 1 calc R . .
C67 C 0.0774(4) 0.3712(2) 0.39476(17) 0.0503(11) Uani 1 1 d . . .
C68 C -0.0080(4) 0.4032(2) 0.39690(19) 0.0534(11) Uani 1 1 d . . .
H68 H -0.0514 0.4123 0.3689 0.064 Uiso 1 1 calc R . .
C69 C -0.0308(4) 0.4219(3) 0.4394(2) 0.0652(14) Uani 1 1 d . . .
H69 H -0.0896 0.4433 0.4405 0.078 Uiso 1 1 calc R . .
C70 C 0.0325(5) 0.4091(3) 0.4802(2) 0.0722(17) Uani 1 1 d . . .
H70 H 0.0176 0.4228 0.5093 0.087 Uiso 1 1 calc R . .
C71 C 0.1170(5) 0.3768(3) 0.4790(2) 0.0700(15) Uani 1 1 d . . .
H71 H 0.1598 0.3672 0.5071 0.084 Uiso 1 1 calc R . .
C72 C 0.1392(4) 0.3584(3) 0.43645(18) 0.0625(13) Uani 1 1 d . . .
H72 H 0.1978 0.3364 0.4357 0.075 Uiso 1 1 calc R . .
C73 C 0.2542(3) 0.2548(2) 0.13489(15) 0.0418(9) Uani 1 1 d . . .
C74 C 0.3215(3) 0.2159(2) 0.13633(16) 0.0455(10) Uani 1 1 d . . .
C75 C 0.5482(4) 0.2628(3) 0.1401(3) 0.0749(17) Uani 1 1 d . . .
H75A H 0.5804 0.2601 0.1727 0.112 Uiso 1 1 calc R . .
H75B H 0.4916 0.2919 0.1379 0.112 Uiso 1 1 calc R . .
H75C H 0.5901 0.2842 0.1212 0.112 Uiso 1 1 calc R . .
C76 C 0.5210(3) 0.1877(3) 0.1220(2) 0.0577(12) Uani 1 1 d . . .
H76 H 0.5023 0.1921 0.0874 0.069 Uiso 1 1 calc R . .
C77 C 0.6065(4) 0.1380(3) 0.1307(3) 0.0798(19) Uani 1 1 d . . .
H77A H 0.6548 0.1564 0.1145 0.120 Uiso 1 1 calc R . .
H77B H 0.5875 0.0904 0.1189 0.120 Uiso 1 1 calc R . .
H77C H 0.6316 0.1355 0.1642 0.120 Uiso 1 1 calc R . .
C78 C 0.2862(4) 0.0358(3) 0.1226(2) 0.0657(14) Uani 1 1 d . . .
H78A H 0.2334 0.0689 0.1205 0.099 Uiso 1 1 calc R . .
H78B H 0.3069 0.0214 0.1552 0.099 Uiso 1 1 calc R . .
H78C H 0.2664 -0.0062 0.1035 0.099 Uiso 1 1 calc R . .
C79 C 0.3675(4) 0.0725(2) 0.10497(19) 0.0551(12) Uani 1 1 d . . .
H79 H 0.4190 0.0368 0.1062 0.066 Uiso 1 1 calc R . .
C80 C 0.3373(5) 0.0951(3) 0.0542(2) 0.0733(16) Uani 1 1 d . . .
H80A H 0.2874 0.0635 0.0388 0.110 Uiso 1 1 calc R . .
H80B H 0.3910 0.0922 0.0383 0.110 Uiso 1 1 calc R . .
H80C H 0.3141 0.1441 0.0530 0.110 Uiso 1 1 calc R . .
C81 C 0.4703(4) 0.1839(3) 0.24025(19) 0.0656(14) Uani 1 1 d . . .
H81A H 0.4699 0.1688 0.2724 0.098 Uiso 1 1 calc R . .
H81B H 0.4298 0.2255 0.2328 0.098 Uiso 1 1 calc R . .
H81C H 0.5345 0.1961 0.2371 0.098 Uiso 1 1 calc R . .
C82 C 0.4340(4) 0.1231(2) 0.20651(18) 0.0535(11) Uani 1 1 d . . .
H82 H 0.3705 0.1107 0.2128 0.064 Uiso 1 1 calc R . .
C83 C 0.4944(4) 0.0561(3) 0.2180(2) 0.0668(14) Uani 1 1 d . . .
H83A H 0.5601 0.0675 0.2176 0.100 Uiso 1 1 calc R . .
H83B H 0.4727 0.0192 0.1948 0.100 Uiso 1 1 calc R . .
H83C H 0.4888 0.0388 0.2491 0.100 Uiso 1 1 calc R . .
C84 C -0.0732(3) 0.4209(2) 0.13755(15) 0.0407(9) Uani 1 1 d . . .
C85 C -0.1456(3) 0.4507(2) 0.13843(15) 0.0418(9) Uani 1 1 d . . .
C86 C -0.1760(3) 0.6223(2) 0.17468(17) 0.0515(11) Uani 1 1 d . . .
H86A H -0.1150 0.5984 0.1784 0.077 Uiso 1 1 calc R . .
H86B H -0.2037 0.6138 0.2024 0.077 Uiso 1 1 calc R . .
H86C H -0.1676 0.6734 0.1708 0.077 Uiso 1 1 calc R . .
C87 C -0.2411(3) 0.5928(2) 0.13162(15) 0.0398(9) Uani 1 1 d . . .
H87 H -0.3033 0.6167 0.1294 0.048 Uiso 1 1 calc R . .
C88 C -0.2032(3) 0.6113(2) 0.08768(17) 0.0485(10) Uani 1 1 d . . .
H88A H -0.1915 0.6625 0.0869 0.073 Uiso 1 1 calc R . .
H88B H -0.2492 0.5977 0.0601 0.073 Uiso 1 1 calc R . .
H88C H -0.1444 0.5855 0.0878 0.073 Uiso 1 1 calc R . .
C89 C -0.4278(4) 0.5048(3) 0.06791(19) 0.0615(13) Uani 1 1 d . . .
H89A H -0.4072 0.5493 0.0555 0.092 Uiso 1 1 calc R . .
H89B H -0.4586 0.5152 0.0943 0.092 Uiso 1 1 calc R . .
H89C H -0.4720 0.4805 0.0434 0.092 Uiso 1 1 calc R . .
C90 C -0.3431(3) 0.4573(2) 0.08406(17) 0.0493(10) Uani 1 1 d . . .
H90 H -0.3680 0.4116 0.0943 0.059 Uiso 1 1 calc R . .
C91 C -0.2947(4) 0.4390(3) 0.04356(19) 0.0640(14) Uani 1 1 d . . .
H91A H -0.3362 0.4508 0.0141 0.096 Uiso 1 1 calc R . .
H91B H -0.2804 0.3881 0.0442 0.096 Uiso 1 1 calc R . .
H91C H -0.2364 0.4663 0.0463 0.096 Uiso 1 1 calc R . .
C92 C -0.2292(4) 0.4652(3) 0.23524(19) 0.0660(14) Uani 1 1 d . . .
H92A H -0.2094 0.5136 0.2448 0.099 Uiso 1 1 calc R . .
H92B H -0.1752 0.4383 0.2289 0.099 Uiso 1 1 calc R . .
H92C H -0.2545 0.4419 0.2603 0.099 Uiso 1 1 calc R . .
C93 C -0.3047(3) 0.4682(3) 0.19124(17) 0.0514(11) Uani 1 1 d . . .
H93 H -0.3290 0.4186 0.1859 0.062 Uiso 1 1 calc R . .
C94 C -0.3884(4) 0.5134(3) 0.1990(2) 0.0689(15) Uani 1 1 d . . .
H94A H -0.4144 0.4938 0.2250 0.103 Uiso 1 1 calc R . .
H94B H -0.4367 0.5131 0.1706 0.103 Uiso 1 1 calc R . .
H94C H -0.3676 0.5623 0.2063 0.103 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 0.0181 0.0091 '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 0.2541 0.3302 '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_publ_flag
C26 SI1 C24 104.5(3) y
C26 SI1 C132 142.5(8) y
C24 SI1 C132 111.9(8) y
C26 SI1 C129 59.6(8) y
C24 SI1 C129 101.9(6) y
C132 SI1 C129 118.8(10) y
C26 SI1 C32 114.8(3) y
C24 SI1 C32 104.2(3) y
C132 SI1 C32 47.9(7) y
C129 SI1 C32 153.9(6) y
C26 SI1 C29 111.5(3) y
C24 SI1 C29 109.3(3) y
C132 SI1 C29 64.9(7) y
C129 SI1 C29 56.2(7) y
C32 SI1 C29 112.0(3) y
C26 SI1 C126 45.6(7) y
C24 SI1 C126 110.9(8) y
C132 SI1 C126 110.0(10) y
C129 SI1 C126 102.9(9) y
C32 SI1 C126 69.6(7) y
C29 SI1 C126 137.9(7) y
C35 SI2 C40 107.4(2) y
C35 SI2 C43 106.4(2) y
C40 SI2 C43 110.5(2) y
C35 SI2 C37 107.2(2) y
C40 SI2 C37 113.6(3) y
C43 SI2 C37 111.3(3) y
C2 C1 C14 121.4(4) y
C2 C1 H1 119.3 ?
C14 C1 H1 119.3 ?
C1 C2 C3 121.8(4) y
C1 C2 H2 119.1 ?
C3 C2 H2 119.1 ?
C4 C3 C2 122.1(4) y
C4 C3 C12 120.3(4) y
C2 C3 C12 117.6(4) y
C3 C4 C5 121.3(4) y
C3 C4 C23 118.9(4) y
C5 C4 C23 119.8(4) y
C4 C5 C6 122.3(4) y
C4 C5 C10 118.8(4) y
C6 C5 C10 118.9(4) y
C7 C6 C5 121.1(4) y
C7 C6 H6 119.5 ?
C5 C6 H6 119.5 ?
C6 C7 C8 120.0(5) y
C6 C7 H7 120.0 ?
C8 C7 H7 120.0 ?
C9 C8 C7 120.9(5) y
C9 C8 H8 119.6 ?
C7 C8 H8 119.6 ?
C8 C9 C10 120.7(4) y
C8 C9 H9 119.6 ?
C10 C9 H9 119.6 ?
C11 C10 C9 121.8(4) y
C11 C10 C5 120.0(4) y
C9 C10 C5 118.2(4) y
C10 C11 C12 120.8(4) y
C10 C11 C34 120.7(4) y
C12 C11 C34 118.5(4) y
C13 C12 C11 122.5(4) y
C13 C12 C3 118.8(4) y
C11 C12 C3 118.7(4) y
C14 C13 C12 122.9(4) y
C14 C13 H13 118.6 ?
C12 C13 H13 118.6 ?
C13 C14 C1 117.5(4) y
C13 C14 C15 120.1(4) y
C1 C14 C15 122.3(4) y
C16 C15 C14 126.0(5) y
C16 C15 H15 117.0 ?
C14 C15 H15 117.0 ?
C15 C16 C17 126.9(5) y
C15 C16 H16 116.5 ?
C17 C16 H16 116.5 ?
C22 C17 C18 118.2(5) y
C22 C17 C16 119.2(5) y
C18 C17 C16 122.6(5) y
C17 C18 C19 120.2(6) y
C17 C18 H18 119.9 ?
C19 C18 H18 119.9 ?
C20 C19 C18 120.5(6) y
C20 C19 H19 119.7 ?
C18 C19 H19 119.7 ?
C21 C20 C19 120.1(6) y
C21 C20 H20 119.9 ?
C19 C20 H20 119.9 ?
C20 C21 C22 119.2(6) y
C20 C21 H21 120.4 ?
C22 C21 H21 120.4 ?
C17 C22 C21 121.7(6) y
C17 C22 H22 119.1 ?
C21 C22 H22 119.1 ?
C24 C23 C4 176.0(5) y
C23 C24 SI1 172.2(5) y
C26 C25 H25A 109.5 ?
C26 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C26 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C27 C26 C25 111.0(6) y
C27 C26 SI1 114.6(5) y
C25 C26 SI1 111.6(5) y
C27 C26 H26 106.4 ?
C25 C26 H26 106.4 ?
SI1 C26 H26 106.4 ?
C26 C27 H27A 109.5 ?
C26 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C26 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C29 C28 H28A 109.5 ?
C29 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C29 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
C28 C29 C30 109.3(6) y
C28 C29 SI1 109.2(4) y
C30 C29 SI1 115.7(5) y
C28 C29 H29 107.5 ?
C30 C29 H29 107.5 ?
SI1 C29 H29 107.5 ?
C29 C30 H30A 109.5 ?
C29 C30 H30B 109.5 ?
H30A C30 H30B 109.5 ?
C29 C30 H30C 109.5 ?
H30A C30 H30C 109.5 ?
H30B C30 H30C 109.5 ?
C32 C31 H31A 109.5 ?
C32 C31 H31B 109.5 ?
H31A C31 H31B 109.5 ?
C32 C31 H31C 109.5 ?
H31A C31 H31C 109.5 ?
H31B C31 H31C 109.5 ?
C33 C32 C31 110.9(6) y
C33 C32 SI1 112.5(5) y
C31 C32 SI1 114.6(5) y
C33 C32 H32 106.0 ?
C31 C32 H32 106.0 ?
SI1 C32 H32 106.0 ?
C32 C33 H33A 109.5 ?
C32 C33 H33B 109.5 ?
H33A C33 H33B 109.5 ?
C32 C33 H33C 109.5 ?
H33A C33 H33C 109.5 ?
H33B C33 H33C 109.5 ?
C126 C125 H12A 109.5 ?
C126 C125 H12B 109.5 ?
H12A C125 H12B 109.5 ?
C126 C125 H12C 109.5 ?
H12A C125 H12C 109.5 ?
H12B C125 H12C 109.5 ?
C125 C126 C127 111.1(18) y
C125 C126 SI1 120.1(14) y
C127 C126 SI1 118.8(15) y
C125 C126 H126 100.6 ?
C127 C126 H126 100.6 ?
SI1 C126 H126 100.6 ?
C126 C127 H12D 109.5 ?
C126 C127 H12E 109.5 ?
H12D C127 H12E 109.5 ?
C126 C127 H12F 109.5 ?
H12D C127 H12F 109.5 ?
H12E C127 H12F 109.5 ?
C129 C128 H12G 109.5 ?
C129 C128 H12H 109.5 ?
H12G C128 H12H 109.5 ?
C129 C128 H12I 109.5 ?
H12G C128 H12I 109.5 ?
H12H C128 H12I 109.5 ?
C130 C129 C128 111.0(18) y
C130 C129 SI1 114.9(14) y
C128 C129 SI1 112.1(14) y
C130 C129 H129 106.0 ?
C128 C129 H129 106.0 ?
SI1 C129 H129 106.0 ?
C129 C130 H13A 109.5 ?
C129 C130 H13B 109.5 ?
H13A C130 H13B 109.5 ?
C129 C130 H13C 109.5 ?
H13A C130 H13C 109.5 ?
H13B C130 H13C 109.5 ?
C132 C131 H13D 109.5 ?
C132 C131 H13E 109.5 ?
H13D C131 H13E 109.5 ?
C132 C131 H13F 109.5 ?
H13D C131 H13F 109.5 ?
H13E C131 H13F 109.5 ?
C131 C132 C133 111(2) y
C131 C132 SI1 111.6(14) y
C133 C132 SI1 113.0(15) y
C131 C132 H132 106.9 ?
C133 C132 H132 106.9 ?
SI1 C132 H132 106.9 ?
C132 C133 H13G 109.5 ?
C132 C133 H13H 109.5 ?
H13G C133 H13H 109.5 ?
C132 C133 H13I 109.5 ?
H13G C133 H13I 109.5 ?
H13H C133 H13I 109.5 ?
C35 C34 C11 176.9(5) y
C34 C35 SI2 176.8(5) y
C37 C36 H36A 109.5 ?
C37 C36 H36B 109.5 ?
H36A C36 H36B 109.5 ?
C37 C36 H36C 109.5 ?
H36A C36 H36C 109.5 ?
H36B C36 H36C 109.5 ?
C38 C37 C36 110.3(5) y
C38 C37 SI2 113.8(4) y
C36 C37 SI2 112.3(4) y
C38 C37 H37 106.7 ?
C36 C37 H37 106.7 ?
SI2 C37 H37 106.7 ?
C37 C38 H38A 109.5 ?
C37 C38 H38B 109.5 ?
H38A C38 H38B 109.5 ?
C37 C38 H38C 109.5 ?
H38A C38 H38C 109.5 ?
H38B C38 H38C 109.5 ?
C40 C39 H39A 109.5 ?
C40 C39 H39B 109.5 ?
H39A C39 H39B 109.5 ?
C40 C39 H39C 109.5 ?
H39A C39 H39C 109.5 ?
H39B C39 H39C 109.5 ?
C41 C40 C39 109.8(5) y
C41 C40 SI2 112.9(4) y
C39 C40 SI2 112.4(4) y
C41 C40 H40 107.1 ?
C39 C40 H40 107.1 ?
SI2 C40 H40 107.1 ?
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 ?
C43 C42 H42A 109.5 ?
C43 C42 H42B 109.5 ?
H42A C42 H42B 109.5 ?
C43 C42 H42C 109.5 ?
H42A C42 H42C 109.5 ?
H42B C42 H42C 109.5 ?
C44 C43 C42 110.1(5) y
C44 C43 SI2 113.4(4) y
C42 C43 SI2 111.7(4) y
C44 C43 H43 107.1 ?
C42 C43 H43 107.1 ?
SI2 C43 H43 107.1 ?
C43 C44 H44A 109.5 ?
C43 C44 H44B 109.5 ?
H44A C44 H44B 109.5 ?
C43 C44 H44C 109.5 ?
H44A C44 H44C 109.5 ?
H44B C44 H44C 109.5 ?
C74 SI3 C79 105.9(2) y
C74 SI3 C82 104.5(2) y
C79 SI3 C82 110.7(2) y
C74 SI3 C76 109.2(2) y
C79 SI3 C76 109.7(2) y
C82 SI3 C76 116.3(2) y
C85 SI4 C87 106.97(19) y
C85 SI4 C93 107.9(2) y
C87 SI4 C93 113.4(2) y
C85 SI4 C90 107.1(2) y
C87 SI4 C90 112.2(2) y
C93 SI4 C90 108.9(2) y
C52 C51 C64 121.3(4) y
C52 C51 H51 119.3 ?
C64 C51 H51 119.3 ?
C51 C52 C53 121.8(4) y
C51 C52 H52 119.1 ?
C53 C52 H52 119.1 ?
C54 C53 C52 122.5(4) y
C54 C53 C62 119.4(4) y
C52 C53 C62 118.0(4) y
C53 C54 C55 120.3(4) y
C53 C54 C73 119.1(4) y
C55 C54 C73 120.6(4) y
C54 C55 C60 119.9(4) y
C54 C55 C56 121.1(4) y
C60 C55 C56 119.0(4) y
C57 C56 C55 120.6(4) y
C57 C56 H56 119.7 ?
C55 C56 H56 119.7 ?
C56 C57 C58 120.4(5) y
C56 C57 H57 119.8 ?
C58 C57 H57 119.8 ?
C59 C58 C57 120.9(5) y
C59 C58 H58 119.6 ?
C57 C58 H58 119.6 ?
C58 C59 C60 120.9(4) y
C58 C59 H59 119.6 ?
C60 C59 H59 119.6 ?
C61 C60 C59 122.2(4) y
C61 C60 C55 119.6(4) y
C59 C60 C55 118.1(4) y
C62 C61 C60 120.6(4) y
C62 C61 C84 119.5(4) y
C60 C61 C84 119.8(4) y
C61 C62 C63 121.6(4) y
C61 C62 C53 119.9(4) y
C63 C62 C53 118.5(4) y
C64 C63 C62 122.5(4) y
C64 C63 H63 118.8 ?
C62 C63 H63 118.8 ?
C63 C64 C51 117.9(4) y
C63 C64 C65 119.2(4) y
C51 C64 C65 122.9(4) y
C66 C65 C64 126.2(4) y
C66 C65 H65 116.9 ?
C64 C65 H65 116.9 ?
C65 C66 C67 126.9(4) y
C65 C66 H66 116.6 ?
C67 C66 H66 116.6 ?
C68 C67 C72 118.1(5) y
C68 C67 C66 123.2(5) y
C72 C67 C66 118.6(5) y
C69 C68 C67 120.9(5) y
C69 C68 H68 119.6 ?
C67 C68 H68 119.6 ?
C70 C69 C68 119.7(6) y
C70 C69 H69 120.2 ?
C68 C69 H69 120.2 ?
C71 C70 C69 120.4(5) y
C71 C70 H70 119.8 ?
C69 C70 H70 119.8 ?
C70 C71 C72 119.5(6) y
C70 C71 H71 120.2 ?
C72 C71 H71 120.2 ?
C71 C72 C67 121.4(6) y
C71 C72 H72 119.3 ?
C67 C72 H72 119.3 ?
C74 C73 C54 177.0(5) y
C73 C74 SI3 172.5(4) y
C76 C75 H75A 109.5 ?
C76 C75 H75B 109.5 ?
H75A C75 H75B 109.5 ?
C76 C75 H75C 109.5 ?
H75A C75 H75C 109.5 ?
H75B C75 H75C 109.5 ?
C75 C76 C77 110.8(5) y
C75 C76 SI3 114.4(4) y
C77 C76 SI3 112.8(4) y
C75 C76 H76 106.0 ?
C77 C76 H76 106.0 ?
SI3 C76 H76 106.0 ?
C76 C77 H77A 109.5 ?
C76 C77 H77B 109.5 ?
H77A C77 H77B 109.5 ?
C76 C77 H77C 109.5 ?
H77A C77 H77C 109.5 ?
H77B C77 H77C 109.5 ?
C79 C78 H78A 109.5 ?
C79 C78 H78B 109.5 ?
H78A C78 H78B 109.5 ?
C79 C78 H78C 109.5 ?
H78A C78 H78C 109.5 ?
H78B C78 H78C 109.5 ?
C80 C79 C78 110.5(5) y
C80 C79 SI3 111.7(4) y
C78 C79 SI3 111.8(4) y
C80 C79 H79 107.5 ?
C78 C79 H79 107.5 ?
SI3 C79 H79 107.5 ?
C79 C80 H80A 109.5 ?
C79 C80 H80B 109.5 ?
H80A C80 H80B 109.5 ?
C79 C80 H80C 109.5 ?
H80A C80 H80C 109.5 ?
H80B C80 H80C 109.5 ?
C82 C81 H81A 109.5 ?
C82 C81 H81B 109.5 ?
H81A C81 H81B 109.5 ?
C82 C81 H81C 109.5 ?
H81A C81 H81C 109.5 ?
H81B C81 H81C 109.5 ?
C81 C82 C83 110.9(4) y
C81 C82 SI3 113.9(3) y
C83 C82 SI3 113.5(4) y
C81 C82 H82 105.9 ?
C83 C82 H82 105.9 ?
SI3 C82 H82 105.9 ?
C82 C83 H83A 109.5 ?
C82 C83 H83B 109.5 ?
H83A C83 H83B 109.5 ?
C82 C83 H83C 109.5 ?
H83A C83 H83C 109.5 ?
H83B C83 H83C 109.5 ?
C85 C84 C61 177.7(4) y
C84 C85 SI4 176.7(4) y
C87 C86 H86A 109.5 ?
C87 C86 H86B 109.5 ?
H86A C86 H86B 109.5 ?
C87 C86 H86C 109.5 ?
H86A C86 H86C 109.5 ?
H86B C86 H86C 109.5 ?
C88 C87 C86 110.1(4) y
C88 C87 SI4 111.8(3) y
C86 C87 SI4 111.8(3) y
C88 C87 H87 107.7 ?
C86 C87 H87 107.7 ?
SI4 C87 H87 107.7 ?
C87 C88 H88A 109.5 ?
C87 C88 H88B 109.5 ?
H88A C88 H88B 109.5 ?
C87 C88 H88C 109.5 ?
H88A C88 H88C 109.5 ?
H88B C88 H88C 109.5 ?
C90 C89 H89A 109.5 ?
C90 C89 H89B 109.5 ?
H89A C89 H89B 109.5 ?
C90 C89 H89C 109.5 ?
H89A C89 H89C 109.5 ?
H89B C89 H89C 109.5 ?
C91 C90 C89 110.8(4) y
C91 C90 SI4 113.4(3) y
C89 C90 SI4 112.9(3) y
C91 C90 H90 106.4 ?
C89 C90 H90 106.4 ?
SI4 C90 H90 106.4 ?
C90 C91 H91A 109.5 ?
C90 C91 H91B 109.5 ?
H91A C91 H91B 109.5 ?
C90 C91 H91C 109.5 ?
H91A C91 H91C 109.5 ?
H91B C91 H91C 109.5 ?
C93 C92 H92A 109.5 ?
C93 C92 H92B 109.5 ?
H92A C92 H92B 109.5 ?
C93 C92 H92C 109.5 ?
H92A C92 H92C 109.5 ?
H92B C92 H92C 109.5 ?
C92 C93 C94 111.1(4) y
C92 C93 SI4 114.5(3) y
C94 C93 SI4 112.5(3) y
C92 C93 H93 106.0 ?
C94 C93 H93 106.0 ?
SI4 C93 H93 106.0 ?
C93 C94 H94A 109.5 ?
C93 C94 H94B 109.5 ?
H94A C94 H94B 109.5 ?
C93 C94 H94C 109.5 ?
H94A C94 H94C 109.5 ?
H94B C94 H94C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 C26 1.838(6) y
Si1 C24 1.847(5) y
Si1 C132 1.858(13) y
Si1 C129 1.884(13) y
Si1 C32 1.891(6) y
Si1 C29 1.900(6) y
Si1 C126 1.906(13) y
Si2 C35 1.847(5) y
Si2 C40 1.870(5) y
Si2 C43 1.873(5) y
Si2 C37 1.893(5) y
C1 C2 1.357(7) y
C1 C14 1.428(6) y
C1 H1 0.9500 ?
C2 C3 1.425(6) y
C2 H2 0.9500 ?
C3 C4 1.403(6) y
C3 C12 1.428(6) y
C4 C5 1.410(6) y
C4 C23 1.446(6) y
C5 C6 1.417(6) y
C5 C10 1.430(6) y
C6 C7 1.361(7) y
C6 H6 0.9500 ?
C7 C8 1.408(7) y
C7 H7 0.9500 ?
C8 C9 1.361(7) y
C8 H8 0.9500 ?
C9 C10 1.423(6) y
C9 H9 0.9500 ?
C10 C11 1.417(6) y
C11 C12 1.417(6) y
C11 C34 1.433(6) y
C12 C13 1.415(6) y
C13 C14 1.373(6) y
C13 H13 0.9500 ?
C14 C15 1.453(7) y
C15 C16 1.340(7) y
C15 H15 0.9500 ?
C16 C17 1.468(7) y
C16 H16 0.9500 ?
C17 C22 1.379(8) y
C17 C18 1.393(8) y
C18 C19 1.394(8) y
C18 H18 0.9500 ?
C19 C20 1.374(9) y
C19 H19 0.9500 ?
C20 C21 1.374(9) y
C20 H20 0.9500 ?
C21 C22 1.397(8) y
C21 H21 0.9500 ?
C22 H22 0.9500 ?
C23 C24 1.181(6) y
C25 C26 1.540(9) y
C25 H25a 0.9800 ?
C25 H25b 0.9800 ?
C25 H25c 0.9800 ?
C26 C27 1.534(8) y
C26 H26 1.0000 ?
C27 H27a 0.9800 ?
C27 H27b 0.9800 ?
C27 H27c 0.9800 ?
C28 C29 1.520(8) y
C28 H28a 0.9800 ?
C28 H28b 0.9800 ?
C28 H28c 0.9800 ?
C29 C30 1.528(8) y
C29 H29 1.0000 ?
C30 H30a 0.9800 ?
C30 H30b 0.9800 ?
C30 H30c 0.9800 ?
C31 C32 1.530(9) y
C31 H31a 0.9800 ?
C31 H31b 0.9800 ?
C31 H31c 0.9800 ?
C32 C33 1.525(8) y
C32 H32 1.0000 ?
C33 H33a 0.9800 ?
C33 H33b 0.9800 ?
C33 H33c 0.9800 ?
C125 C126 1.508(14) y
C125 H12a 0.9800 ?
C125 H12b 0.9800 ?
C125 H12c 0.9800 ?
C126 C127 1.516(14) y
C126 H126 1.0000 ?
C127 H12d 0.9800 ?
C127 H12e 0.9800 ?
C127 H12f 0.9800 ?
C128 C129 1.528(14) y
C128 H12g 0.9800 ?
C128 H12h 0.9800 ?
C128 H12i 0.9800 ?
C129 C130 1.518(14) y
C129 H129 1.0000 ?
C130 H13a 0.9800 ?
C130 H13b 0.9800 ?
C130 H13c 0.9800 ?
C131 C132 1.513(14) y
C131 H13d 0.9800 ?
C131 H13e 0.9800 ?
C131 H13f 0.9800 ?
C132 C133 1.527(15) y
C132 H132 1.0000 ?
C133 H13g 0.9800 ?
C133 H13h 0.9800 ?
C133 H13i 0.9800 ?
C34 C35 1.210(6) y
C36 C37 1.540(7) y
C36 H36a 0.9800 ?
C36 H36b 0.9800 ?
C36 H36c 0.9800 ?
C37 C38 1.533(8) y
C37 H37 1.0000 ?
C38 H38a 0.9800 ?
C38 H38b 0.9800 ?
C38 H38c 0.9800 ?
C39 C40 1.526(8) y
C39 H39a 0.9800 ?
C39 H39b 0.9800 ?
C39 H39c 0.9800 ?
C40 C41 1.519(8) y
C40 H40 1.0000 ?
C41 H41a 0.9800 ?
C41 H41b 0.9800 ?
C41 H41c 0.9800 ?
C42 C43 1.535(7) y
C42 H42a 0.9800 ?
C42 H42b 0.9800 ?
C42 H42c 0.9800 ?
C43 C44 1.534(7) y
C43 H43 1.0000 ?
C44 H44a 0.9800 ?
C44 H44b 0.9800 ?
C44 H44c 0.9800 ?
Si3 C74 1.841(4) y
Si3 C79 1.875(5) y
Si3 C82 1.883(5) y
Si3 C76 1.896(5) y
Si4 C85 1.848(4) y
Si4 C87 1.888(4) y
Si4 C93 1.890(5) y
Si4 C90 1.895(5) y
C51 C52 1.356(6) y
C51 C64 1.431(6) y
C51 H51 0.9500 ?
C52 C53 1.418(6) y
C52 H52 0.9500 ?
C53 C54 1.412(6) y
C53 C62 1.434(5) y
C54 C55 1.420(6) y
C54 C73 1.431(6) y
C55 C60 1.425(6) y
C55 C56 1.434(6) y
C56 C57 1.356(7) y
C56 H56 0.9500 ?
C57 C58 1.404(7) y
C57 H57 0.9500 ?
C58 C59 1.364(7) y
C58 H58 0.9500 ?
C59 C60 1.424(6) y
C59 H59 0.9500 ?
C60 C61 1.411(6) y
C61 C62 1.410(6) y
C61 C84 1.441(6) y
C62 C63 1.425(6) y
C63 C64 1.373(6) y
C63 H63 0.9500 ?
C64 C65 1.459(6) y
C65 C66 1.337(6) y
C65 H65 0.9500 ?
C66 C67 1.467(6) y
C66 H66 0.9500 ?
C67 C68 1.390(7) y
C67 C72 1.392(7) y
C68 C69 1.387(7) y
C68 H68 0.9500 ?
C69 C70 1.383(9) y
C69 H69 0.9500 ?
C70 C71 1.375(9) y
C70 H70 0.9500 ?
C71 C72 1.382(8) y
C71 H71 0.9500 ?
C72 H72 0.9500 ?
C73 C74 1.215(6) y
C75 C76 1.534(8) y
C75 H75a 0.9800 ?
C75 H75b 0.9800 ?
C75 H75c 0.9800 ?
C76 C77 1.537(7) y
C76 H76 1.0000 ?
C77 H77a 0.9800 ?
C77 H77b 0.9800 ?
C77 H77c 0.9800 ?
C78 C79 1.536(7) y
C78 H78a 0.9800 ?
C78 H78b 0.9800 ?
C78 H78c 0.9800 ?
C79 C80 1.524(8) y
C79 H79 1.0000 ?
C80 H80a 0.9800 ?
C80 H80b 0.9800 ?
C80 H80c 0.9800 ?
C81 C82 1.537(7) y
C81 H81a 0.9800 ?
C81 H81b 0.9800 ?
C81 H81c 0.9800 ?
C82 C83 1.538(7) y
C82 H82 1.0000 ?
C83 H83a 0.9800 ?
C83 H83b 0.9800 ?
C83 H83c 0.9800 ?
C84 C85 1.195(6) y
C86 C87 1.529(6) y
C86 H86a 0.9800 ?
C86 H86b 0.9800 ?
C86 H86c 0.9800 ?
C87 C88 1.526(6) y
C87 H87 1.0000 ?
C88 H88a 0.9800 ?
C88 H88b 0.9800 ?
C88 H88c 0.9800 ?
C89 C90 1.522(7) y
C89 H89a 0.9800 ?
C89 H89b 0.9800 ?
C89 H89c 0.9800 ?
C90 C91 1.521(7) y
C90 H90 1.0000 ?
C91 H91a 0.9800 ?
C91 H91b 0.9800 ?
C91 H91c 0.9800 ?
C92 C93 1.526(7) y
C92 H92a 0.9800 ?
C92 H92b 0.9800 ?
C92 H92c 0.9800 ?
C93 C94 1.535(7) y
C93 H93 1.0000 ?
C94 H94a 0.9800 ?
C94 H94b 0.9800 ?
C94 H94c 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C14 C1 C2 C3 -0.6(7) y
C1 C2 C3 C4 -178.7(4) y
C1 C2 C3 C12 0.1(6) y
C2 C3 C4 C5 176.4(4) y
C12 C3 C4 C5 -2.3(6) y
C2 C3 C4 C23 -3.7(6) y
C12 C3 C4 C23 177.6(4) y
C3 C4 C5 C6 -175.3(4) y
C23 C4 C5 C6 4.7(6) y
C3 C4 C5 C10 4.3(6) y
C23 C4 C5 C10 -175.6(4) y
C4 C5 C6 C7 178.9(4) y
C10 C5 C6 C7 -0.7(6) y
C5 C6 C7 C8 3.1(7) y
C6 C7 C8 C9 -2.4(7) y
C7 C8 C9 C10 -0.9(7) y
C8 C9 C10 C11 -175.9(4) y
C8 C9 C10 C5 3.2(6) y
C4 C5 C10 C11 -2.9(6) y
C6 C5 C10 C11 176.7(4) y
C4 C5 C10 C9 177.9(4) y
C6 C5 C10 C9 -2.4(6) y
C9 C10 C11 C12 178.7(4) y
C5 C10 C11 C12 -0.4(6) y
C9 C10 C11 C34 -0.1(6) y
C5 C10 C11 C34 -179.1(4) y
C10 C11 C12 C13 -178.0(4) y
C34 C11 C12 C13 0.8(6) y
C10 C11 C12 C3 2.4(6) y
C34 C11 C12 C3 -178.8(4) y
C4 C3 C12 C13 179.3(4) y
C2 C3 C12 C13 0.5(6) y
C4 C3 C12 C11 -1.1(6) y
C2 C3 C12 C11 -179.8(4) y
C11 C12 C13 C14 179.7(4) y
C3 C12 C13 C14 -0.6(6) y
C12 C13 C14 C1 0.1(6) y
C12 C13 C14 C15 179.2(4) y
C2 C1 C14 C13 0.5(7) y
C2 C1 C14 C15 -178.6(4) y
C13 C14 C15 C16 177.8(4) y
C1 C14 C15 C16 -3.2(7) y
C14 C15 C16 C17 178.3(4) y
C15 C16 C17 C22 175.3(5) y
C15 C16 C17 C18 -5.1(7) y
C22 C17 C18 C19 0.0(7) y
C16 C17 C18 C19 -179.5(4) y
C17 C18 C19 C20 0.7(8) y
C18 C19 C20 C21 -0.7(8) y
C19 C20 C21 C22 0.1(9) y
C18 C17 C22 C21 -0.7(8) y
C16 C17 C22 C21 178.9(5) y
C20 C21 C22 C17 0.7(9) y
C24 SI1 C26 C27 166.8(6) y
C129 SI1 C26 C27 71.3(9) y
C32 SI1 C26 C27 -79.8(7) y
C29 SI1 C26 C27 48.9(7) y
C24 SI1 C26 C25 -66.0(6) y
C129 SI1 C26 C25 -161.5(9) y
C32 SI1 C26 C25 47.4(6) y
C29 SI1 C26 C25 176.1(5) y
C26 SI1 C29 C28 49.9(5) y
C24 SI1 C29 C28 -65.1(5) y
C129 SI1 C29 C28 26.6(8) y
C32 SI1 C29 C28 -180.0(4) y
C26 SI1 C29 C30 173.6(5) y
C24 SI1 C29 C30 58.6(5) y
C129 SI1 C29 C30 150.3(9) y
C32 SI1 C29 C30 -56.2(5) y
C26 SI1 C32 C33 59.4(6) y
C24 SI1 C32 C33 173.1(5) y
C29 SI1 C32 C33 -69.0(6) y
C126 SI1 C32 C33 65.7(9) y
C26 SI1 C32 C31 -172.7(5) y
C24 SI1 C32 C31 -59.0(6) y
C29 SI1 C32 C31 58.9(6) y
C35 SI2 C37 C38 32.9(5) y
C40 SI2 C37 C38 -85.6(5) y
C43 SI2 C37 C38 148.9(5) y
C35 SI2 C37 C36 159.1(5) y
C40 SI2 C37 C36 40.6(6) y
C43 SI2 C37 C36 -84.9(5) y
C35 SI2 C40 C41 66.6(4) y
C43 SI2 C40 C41 -49.0(5) y
C37 SI2 C40 C41 -175.0(4) y
C35 SI2 C40 C39 -58.3(5) y
C43 SI2 C40 C39 -174.0(4) y
C37 SI2 C40 C39 60.1(5) y
C35 SI2 C43 C44 -170.9(4) y
C40 SI2 C43 C44 -54.5(5) y
C37 SI2 C43 C44 72.7(4) y
C35 SI2 C43 C42 64.0(4) y
C40 SI2 C43 C42 -179.7(4) y
C37 SI2 C43 C42 -52.5(4) y
C64 C51 C52 C53 1.2(7) y
C51 C52 C53 C54 -179.3(4) y
C51 C52 C53 C62 -0.3(6) y
C52 C53 C54 C55 -177.6(4) y
C62 C53 C54 C55 3.4(5) y
C52 C53 C54 C73 1.9(6) y
C62 C53 C54 C73 -177.1(3) y
C53 C54 C55 C60 -1.5(6) y
C73 C54 C55 C60 179.0(4) y
C53 C54 C55 C56 179.2(4) y
C73 C54 C55 C56 -0.3(6) y
C54 C55 C56 C57 -179.3(4) y
C60 C55 C56 C57 1.4(6) y
C55 C56 C57 C58 1.4(7) y
C56 C57 C58 C59 -3.0(8) y
C57 C58 C59 C60 1.6(7) y
C58 C59 C60 C61 -179.1(4) y
C58 C59 C60 C55 1.2(6) y
C54 C55 C60 C61 -1.6(6) y
C56 C55 C60 C61 177.6(4) y
C54 C55 C60 C59 178.0(4) y
C56 C55 C60 C59 -2.7(6) y
C59 C60 C61 C62 -176.8(4) y
C55 C60 C61 C62 2.9(6) y
C59 C60 C61 C84 5.1(6) y
C55 C60 C61 C84 -175.2(3) y
C60 C61 C62 C63 178.7(3) y
C84 C61 C62 C63 -3.2(5) y
C60 C61 C62 C53 -1.0(5) y
C84 C61 C62 C53 177.1(3) y
C54 C53 C62 C61 -2.2(5) y
C52 C53 C62 C61 178.8(4) y
C54 C53 C62 C63 178.1(3) y
C52 C53 C62 C63 -0.9(5) y
C61 C62 C63 C64 -178.4(4) y
C53 C62 C63 C64 1.3(5) y
C62 C63 C64 C51 -0.5(6) y
C62 C63 C64 C65 179.0(3) y
C52 C51 C64 C63 -0.7(6) y
C52 C51 C64 C65 179.8(4) y
C63 C64 C65 C66 -171.2(4) y
C51 C64 C65 C66 8.3(7) y
C64 C65 C66 C67 177.7(4) y
C65 C66 C67 C68 1.9(7) y
C65 C66 C67 C72 -176.7(4) y
C72 C67 C68 C69 0.3(7) y
C66 C67 C68 C69 -178.3(4) y
C67 C68 C69 C70 0.5(7) y
C68 C69 C70 C71 -1.3(8) y
C69 C70 C71 C72 1.3(8) y
C70 C71 C72 C67 -0.6(8) y
C68 C67 C72 C71 -0.2(7) y
C66 C67 C72 C71 178.4(5) y
C74 SI3 C76 C75 46.6(5) y
C79 SI3 C76 C75 162.3(4) y
C82 SI3 C76 C75 -71.2(4) y
C74 SI3 C76 C77 174.6(4) y
C79 SI3 C76 C77 -69.8(5) y
C82 SI3 C76 C77 56.7(5) y
C74 SI3 C79 C80 58.2(4) y
C82 SI3 C79 C80 170.8(4) y
C76 SI3 C79 C80 -59.6(4) y
C74 SI3 C79 C78 -66.2(4) y
C82 SI3 C79 C78 46.4(4) y
C76 SI3 C79 C78 176.0(4) y
C74 SI3 C82 C81 -64.5(4) y
C79 SI3 C82 C81 -178.1(4) y
C76 SI3 C82 C81 55.9(4) y
C74 SI3 C82 C83 167.3(4) y
C79 SI3 C82 C83 53.8(4) y
C76 SI3 C82 C83 -72.2(4) y
C85 SI4 C87 C88 59.8(3) y
C93 SI4 C87 C88 178.6(3) y
C90 SI4 C87 C88 -57.4(4) y
C85 SI4 C87 C86 -64.1(4) y
C93 SI4 C87 C86 54.8(4) y
C90 SI4 C87 C86 178.7(3) y
C85 SI4 C90 C91 -32.7(4) y
C87 SI4 C90 C91 84.3(4) y
C93 SI4 C90 C91 -149.2(4) y
C85 SI4 C90 C89 -159.8(4) y
C87 SI4 C90 C89 -42.7(4) y
C93 SI4 C90 C89 83.8(4) y
C85 SI4 C93 C92 39.3(4) y
C87 SI4 C93 C92 -79.1(4) y
C90 SI4 C93 C92 155.2(4) y
C85 SI4 C93 C94 167.4(4) y
C87 SI4 C93 C94 49.1(4) y
C90 SI4 C93 C94 -76.7(4) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139182580
