#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/60/4116002.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_4116002
loop_
_publ_author_name
'Ken Hatano'
'Norihiro Tokitoh'
'Nozomi Takagi'
'Shigeru Nagase'
_publ_contact_author_address
;
    6-10-1 Hakozaki, Higashi-ku, Fukuoka 812*8581, Japan
;
_publ_contact_author_email       ' tokitoh@ms.ifoc.kyushu-u.ac.jp'
_publ_contact_author_fax         ' +81-92(642)2735 '
_publ_contact_author_name        ' Norihiro Tokitoh'
_publ_contact_author_phone       ' +81-92(642)2718 '
_publ_section_title
;
 The First Stable Heteracyclopropabenzene: Synthesis and Crystal Structure
 of a Silacyclopropabenzene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4829
_journal_page_last               4830
_journal_paper_doi               10.1021/ja000501k
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C45 H80 Si7 '
_chemical_formula_sum            'C45 H80 Si7'
_chemical_formula_weight         817.73
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Mar 25 17:13:27 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                95.675(2)
_cell_angle_beta                 107.6040(7)
_cell_angle_gamma                76.798(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9775(4)
_cell_length_b                   22.9899(6)
_cell_length_c                   9.9059(4)
_cell_measurement_reflns_used    14779
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     2529.94(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            22981
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.34
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       0.0077
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_number_parameters     548
_refine_ls_number_reflns         7598
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.0897P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1507
_reflns_number_gt                7598
_reflns_number_total             11383
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja000501k.cif
_cod_data_source_block           sicyprbz
_cod_original_cell_volume        2529.9(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C45 H80 Si7 '
_cod_database_code               4116002
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
Si(1) Si 0.71473(6) 0.33567(3) 0.61939(7) 0.0142(1) Uani 1.00 d
Si(2) Si 0.67164(7) 0.14461(3) 0.56020(8) 0.0223(2) Uani 1.00 d
Si(3) Si 0.67406(7) 0.18493(3) 0.87970(8) 0.0214(2) Uani 1.00 d
Si(4) Si 1.17842(7) 0.06837(3) 0.73917(8) 0.0222(2) Uani 1.00 d
Si(5) Si 1.18708(8) 0.11559(4) 1.06252(8) 0.0301(2) Uani 1.00 d
Si(6) Si 1.08671(6) 0.37623(3) 0.82541(7) 0.0185(2) Uani 1.00 d
Si(7) Si 1.04748(6) 0.30882(3) 0.51267(7) 0.0188(2) Uani 1.00 d
C(1) C 0.5631(2) 0.3239(1) 0.5334(3) 0.0178(5) Uani 1.00 d
C(2) C 0.4462(2) 0.3155(1) 0.4898(3) 0.0230(6) Uani 1.00 d
C(3) C 0.3925(3) 0.3109(1) 0.3457(3) 0.0280(6) Uani 1.00 d
C(4) C 0.4541(3) 0.3140(1) 0.2474(3) 0.0264(6) Uani 1.00 d
C(5) C 0.5701(3) 0.3230(1) 0.2910(3) 0.0234(6) Uani 1.00 d
C(6) C 0.6238(2) 0.3279(1) 0.4364(3) 0.0183(5) Uani 1.00 d
C(7) C 0.8427(2) 0.2726(1) 0.7005(3) 0.0153(5) Uani 1.00 d
C(8) C 0.8281(2) 0.2165(1) 0.7357(3) 0.0170(5) Uani 1.00 d
C(9) C 0.9293(3) 0.1722(1) 0.7908(3) 0.0214(5) Uani 1.00 d
C(10) C 1.0462(2) 0.1802(1) 0.8165(3) 0.0210(5) Uani 1.00 d
C(11) C 1.0589(2) 0.2346(1) 0.7834(3) 0.0189(5) Uani 1.00 d
C(12) C 0.9617(2) 0.2800(1) 0.7228(3) 0.0163(5) Uani 1.00 d
C(13) C 0.7191(2) 0.4144(1) 0.6952(3) 0.0142(5) Uani 1.00 d
C(14) C 0.7196(2) 0.4620(1) 0.6140(3) 0.0173(5) Uani 1.00 d
C(15) C 0.7147(2) 0.5193(1) 0.6753(3) 0.0222(6) Uani 1.00 d
C(16) C 0.7091(2) 0.5311(1) 0.8121(3) 0.0239(6) Uani 1.00 d
C(17) C 0.7062(2) 0.4857(1) 0.8915(3) 0.0210(5) Uani 1.00 d
C(18) C 0.7106(2) 0.4273(1) 0.8348(3) 0.0172(5) Uani 1.00 d
C(19) C 0.7063(2) 0.2010(1) 0.7125(3) 0.0178(5) Uani 1.00 d
C(20) C 1.1571(3) 0.1319(1) 0.8713(3) 0.0270(6) Uani 1.00 d
C(21) C 0.9927(2) 0.3336(1) 0.6750(3) 0.0173(5) Uani 1.00 d
C(22) C 0.7177(2) 0.4545(1) 0.4590(3) 0.0187(5) Uani 1.00 d
C(23) C 0.6945(2) 0.3804(1) 0.9217(3) 0.0202(5) Uani 1.00 d
C(24) C 0.5118(3) 0.1382(1) 0.5210(3) 0.0352(7) Uani 1.00 d
C(25) C 0.6922(3) 0.1690(1) 0.3971(3) 0.0335(7) Uani 1.00 d
C(26) C 0.7690(3) 0.0682(1) 0.5958(3) 0.0332(7) Uani 1.00 d
C(27) C 0.5134(3) 0.2196(1) 0.8640(4) 0.0348(7) Uani 1.00 d
C(28) C 0.7706(3) 0.2180(1) 1.0387(3) 0.0306(6) Uani 1.00 d
C(29) C 0.6950(3) 0.1041(1) 0.9145(3) 0.0327(7) Uani 1.00 d
C(30) C 1.0985(3) 0.0934(1) 0.5550(3) 0.0329(7) Uani 1.00 d
C(31) C 1.3414(3) 0.0440(2) 0.7587(4) 0.0512(10) Uani 1.00 d
C(32) C 1.1193(3) 0.0028(1) 0.7662(4) 0.0409(8) Uani 1.00 d
C(33) C 1.0722(3) 0.0776(2) 1.0923(4) 0.0447(8) Uani 1.00 d
C(34) C 1.1821(4) 0.1863(2) 1.1671(4) 0.0510(10) Uani 1.00 d
C(35) C 1.3342(3) 0.0647(1) 1.1305(4) 0.0420(8) Uani 1.00 d
C(36) C 1.0343(3) 0.4577(1) 0.7986(3) 0.0306(7) Uani 1.00 d
C(37) C 1.2498(2) 0.3579(1) 0.8380(3) 0.0295(6) Uani 1.00 d
C(38) C 1.0705(3) 0.3591(1) 0.9981(3) 0.0333(7) Uani 1.00 d
C(39) C 0.9353(3) 0.2712(1) 0.3836(3) 0.0265(6) Uani 1.00 d
C(40) C 1.0643(3) 0.3742(1) 0.4290(3) 0.0320(7) Uani 1.00 d
C(41) C 1.1946(2) 0.2544(1) 0.5504(3) 0.0244(6) Uani 1.00 d
C(42) C 0.5880(2) 0.4703(1) 0.3641(3) 0.0248(6) Uani 1.00 d
C(43) C 0.7913(3) 0.4929(1) 0.4188(3) 0.0284(6) Uani 1.00 d
C(44) C 0.5605(3) 0.3864(2) 0.9035(3) 0.0348(7) Uani 1.00 d
C(45) C 0.7626(3) 0.3846(1) 1.0800(3) 0.0301(6) Uani 1.00 d
H(1) H 0.403(3) 0.313(1) 0.550(3) 0.0301(1) Uiso 1.00 calc
H(2) H 0.316(3) 0.304(1) 0.317(4) 0.0425(1) Uiso 1.00 calc
H(3) H 0.414(3) 0.308(1) 0.141(4) 0.0374(1) Uiso 1.00 calc
H(4) H 0.611(3) 0.326(1) 0.227(3) 0.0288(1) Uiso 1.00 calc
H(5) H 0.912(3) 0.137(1) 0.814(3) 0.0300(1) Uiso 1.00 calc
H(6) H 1.135(3) 0.239(1) 0.796(3) 0.02077(9) Uiso 1.00 calc
H(7) H 0.716(2) 0.551(1) 0.625(3) 0.01843(9) Uiso 1.00 calc
H(8) H 0.708(3) 0.572(1) 0.850(3) 0.0379(1) Uiso 1.00 calc
H(9) H 0.701(2) 0.493(1) 0.990(3) 0.01076(8) Uiso 1.00 calc
H(10) H 0.649(3) 0.232(1) 0.681(3) 0.01954(9) Uiso 1.00 calc
H(11) H 1.231(3) 0.154(2) 0.882(4) 0.0535(1) Uiso 1.00 calc
H(12) H 0.927(3) 0.363(1) 0.641(3) 0.02486(10) Uiso 1.00 calc
H(13) H 0.752(2) 0.414(1) 0.444(2) 0.00411(7) Uiso 1.00 calc
H(14) H 0.729(2) 0.339(1) 0.888(3) 0.01770(9) Uiso 1.00 calc
H(15) H 0.4609 0.1772 0.5076 0.0440 Uiso 1.00 calc
H(16) H 0.4906 0.1139 0.4365 0.0440 Uiso 1.00 calc
H(17) H 0.5021 0.1201 0.5989 0.0440 Uiso 1.00 calc
H(18) H 0.7713 0.1765 0.4177 0.0418 Uiso 1.00 calc
H(19) H 0.6341 0.2048 0.3650 0.0418 Uiso 1.00 calc
H(20) H 0.6817 0.1381 0.3246 0.0418 Uiso 1.00 calc
H(21) H 0.7387 0.0406 0.5218 0.0414 Uiso 1.00 calc
H(22) H 0.7688 0.0554 0.6852 0.0414 Uiso 1.00 calc
H(23) H 0.8493 0.0693 0.5987 0.0414 Uiso 1.00 calc
H(24) H 0.4984 0.2613 0.8458 0.0445 Uiso 1.00 calc
H(25) H 0.4627 0.2002 0.7874 0.0445 Uiso 1.00 calc
H(26) H 0.4967 0.2150 0.9508 0.0445 Uiso 1.00 calc
H(27) H 0.8525 0.1974 1.0534 0.0380 Uiso 1.00 calc
H(28) H 0.7457 0.2141 1.1202 0.0380 Uiso 1.00 calc
H(29) H 0.7635 0.2595 1.0245 0.0380 Uiso 1.00 calc
H(30) H 0.6441 0.0856 0.8362 0.0408 Uiso 1.00 calc
H(31) H 0.6747 0.1006 0.9995 0.0408 Uiso 1.00 calc
H(32) H 0.7771 0.0847 0.9256 0.0408 Uiso 1.00 calc
H(33) H 1.1360 0.1222 0.5319 0.0404 Uiso 1.00 calc
H(34) H 1.1019 0.0596 0.4900 0.0404 Uiso 1.00 calc
H(35) H 1.0164 0.1112 0.5482 0.0404 Uiso 1.00 calc
H(36) H 1.3538 0.0137 0.6876 0.0601 Uiso 1.00 calc
H(37) H 1.3821 0.0281 0.8510 0.0601 Uiso 1.00 calc
H(38) H 1.3726 0.0776 0.7474 0.0601 Uiso 1.00 calc
H(39) H 1.0376 0.0160 0.7675 0.0506 Uiso 1.00 calc
H(40) H 1.1234 -0.0262 0.6903 0.0506 Uiso 1.00 calc
H(41) H 1.1668 -0.0149 0.8548 0.0506 Uiso 1.00 calc
H(42) H 1.0906 0.0709 1.1915 0.0539 Uiso 1.00 calc
H(43) H 1.0740 0.0400 1.0404 0.0539 Uiso 1.00 calc
H(44) H 0.9939 0.1027 1.0601 0.0539 Uiso 1.00 calc
H(45) H 1.1978 0.1782 1.2651 0.0669 Uiso 1.00 calc
H(46) H 1.2417 0.2059 1.1569 0.0669 Uiso 1.00 calc
H(47) H 1.1043 0.2116 1.1339 0.0669 Uiso 1.00 calc
H(48) H 1.3961 0.0822 1.1185 0.0543 Uiso 1.00 calc
H(49) H 1.3343 0.0271 1.0790 0.0543 Uiso 1.00 calc
H(50) H 1.3486 0.0585 1.2293 0.0543 Uiso 1.00 calc
H(51) H 1.0848 0.4788 0.8712 0.0370 Uiso 1.00 calc
H(52) H 1.0375 0.4667 0.7074 0.0370 Uiso 1.00 calc
H(53) H 0.9533 0.4698 0.8033 0.0370 Uiso 1.00 calc
H(54) H 1.2815 0.3163 0.8573 0.0366 Uiso 1.00 calc
H(55) H 1.2602 0.3663 0.7501 0.0366 Uiso 1.00 calc
H(56) H 1.2914 0.3817 0.9132 0.0366 Uiso 1.00 calc
H(57) H 0.9876 0.3609 0.9883 0.0407 Uiso 1.00 calc
H(58) H 1.1161 0.3198 1.0253 0.0407 Uiso 1.00 calc
H(59) H 1.0994 0.3880 1.0694 0.0407 Uiso 1.00 calc
H(60) H 0.8574 0.2969 0.3663 0.0333 Uiso 1.00 calc
H(61) H 0.9561 0.2628 0.2963 0.0333 Uiso 1.00 calc
H(62) H 0.9347 0.2345 0.4216 0.0333 Uiso 1.00 calc
H(63) H 1.1229 0.3934 0.4951 0.0388 Uiso 1.00 calc
H(64) H 0.9888 0.4021 0.4027 0.0388 Uiso 1.00 calc
H(65) H 1.0898 0.3609 0.3461 0.0388 Uiso 1.00 calc
H(66) H 1.1851 0.2170 0.5759 0.0316 Uiso 1.00 calc
H(67) H 1.2221 0.2484 0.4675 0.0316 Uiso 1.00 calc
H(68) H 1.2522 0.2698 0.6273 0.0316 Uiso 1.00 calc
H(69) H 0.5865 0.4621 0.2667 0.0321 Uiso 1.00 calc
H(70) H 0.5555 0.5119 0.3776 0.0321 Uiso 1.00 calc
H(71) H 0.5409 0.4466 0.3887 0.0321 Uiso 1.00 calc
H(72) H 0.8696 0.4875 0.4858 0.0337 Uiso 1.00 calc
H(73) H 0.7518 0.5342 0.4197 0.0337 Uiso 1.00 calc
H(74) H 0.7986 0.4809 0.3257 0.0337 Uiso 1.00 calc
H(75) H 0.5291 0.4247 0.9406 0.0445 Uiso 1.00 calc
H(76) H 0.5188 0.3827 0.8047 0.0445 Uiso 1.00 calc
H(77) H 0.5498 0.3554 0.9538 0.0445 Uiso 1.00 calc
H(78) H 0.7248 0.4200 1.1225 0.0381 Uiso 1.00 calc
H(79) H 0.8440 0.3865 1.0902 0.0381 Uiso 1.00 calc
H(80) H 0.7614 0.3501 1.1261 0.0381 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Si Si 0.082 0.070
;International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) Si(1) C(6) 44.7(1) 1_555 1_555 yes
C(1) Si(1) C(7) 122.1(1) 1_555 1_555 yes
C(1) Si(1) C(13) 113.4(1) 1_555 1_555 yes
C(6) Si(1) C(7) 119.7(1) 1_555 1_555 yes
C(6) Si(1) C(13) 117.2(1) 1_555 1_555 yes
C(7) Si(1) C(13) 118.72(10) 1_555 1_555 yes
C(19) Si(2) C(24) 109.0(1) 1_555 1_555 yes
C(19) Si(2) C(25) 111.1(1) 1_555 1_555 yes
C(19) Si(2) C(26) 113.9(1) 1_555 1_555 yes
C(24) Si(2) C(25) 108.2(1) 1_555 1_555 yes
C(24) Si(2) C(26) 108.3(2) 1_555 1_555 yes
C(25) Si(2) C(26) 106.2(2) 1_555 1_555 yes
C(19) Si(3) C(27) 107.9(1) 1_555 1_555 yes
C(19) Si(3) C(28) 110.8(1) 1_555 1_555 yes
C(19) Si(3) C(29) 115.6(1) 1_555 1_555 yes
C(27) Si(3) C(28) 108.9(1) 1_555 1_555 yes
C(27) Si(3) C(29) 106.6(2) 1_555 1_555 yes
C(28) Si(3) C(29) 106.8(1) 1_555 1_555 yes
C(20) Si(4) C(30) 110.4(1) 1_555 1_555 yes
C(20) Si(4) C(31) 108.2(2) 1_555 1_555 yes
C(20) Si(4) C(32) 112.5(2) 1_555 1_555 yes
C(30) Si(4) C(31) 109.3(2) 1_555 1_555 yes
C(30) Si(4) C(32) 107.3(1) 1_555 1_555 yes
C(31) Si(4) C(32) 109.1(2) 1_555 1_555 yes
C(20) Si(5) C(33) 112.6(1) 1_555 1_555 yes
C(20) Si(5) C(34) 109.1(1) 1_555 1_555 yes
C(20) Si(5) C(35) 111.3(2) 1_555 1_555 yes
C(33) Si(5) C(34) 107.6(2) 1_555 1_555 yes
C(33) Si(5) C(35) 106.1(2) 1_555 1_555 yes
C(34) Si(5) C(35) 110.0(2) 1_555 1_555 yes
C(21) Si(6) C(36) 109.7(1) 1_555 1_555 yes
C(21) Si(6) C(37) 113.6(1) 1_555 1_555 yes
C(21) Si(6) C(38) 109.6(1) 1_555 1_555 yes
C(36) Si(6) C(37) 106.9(2) 1_555 1_555 yes
C(36) Si(6) C(38) 108.8(1) 1_555 1_555 yes
C(37) Si(6) C(38) 108.1(1) 1_555 1_555 yes
C(21) Si(7) C(39) 108.2(1) 1_555 1_555 yes
C(21) Si(7) C(40) 110.8(1) 1_555 1_555 yes
C(21) Si(7) C(41) 114.1(1) 1_555 1_555 yes
C(39) Si(7) C(40) 109.4(1) 1_555 1_555 yes
C(39) Si(7) C(41) 107.1(1) 1_555 1_555 yes
C(40) Si(7) C(41) 107.2(1) 1_555 1_555 yes
Si(1) C(1) C(2) 170.9(2) 1_555 1_555 yes
Si(1) C(1) C(6) 67.6(2) 1_555 1_555 yes
C(2) C(1) C(6) 121.5(2) 1_555 1_555 yes
C(1) C(2) C(3) 117.3(3) 1_555 1_555 yes
C(2) C(3) C(4) 121.4(3) 1_555 1_555 yes
C(3) C(4) C(5) 121.2(3) 1_555 1_555 yes
C(4) C(5) C(6) 117.3(3) 1_555 1_555 yes
Si(1) C(6) C(1) 67.7(1) 1_555 1_555 yes
Si(1) C(6) C(5) 171.0(3) 1_555 1_555 yes
C(1) C(6) C(5) 121.3(3) 1_555 1_555 yes
Si(1) C(7) C(8) 124.3(2) 1_555 1_555 yes
Si(1) C(7) C(12) 118.3(2) 1_555 1_555 yes
C(8) C(7) C(12) 117.3(2) 1_555 1_555 yes
C(7) C(8) C(9) 119.5(3) 1_555 1_555 yes
C(7) C(8) C(19) 123.5(2) 1_555 1_555 yes
C(9) C(8) C(19) 117.0(2) 1_555 1_555 yes
C(8) C(9) C(10) 123.1(3) 1_555 1_555 yes
C(9) C(10) C(11) 116.8(2) 1_555 1_555 yes
C(9) C(10) C(20) 123.8(3) 1_555 1_555 yes
C(11) C(10) C(20) 119.3(3) 1_555 1_555 yes
C(10) C(11) C(12) 123.0(3) 1_555 1_555 yes
C(7) C(12) C(11) 120.2(3) 1_555 1_555 yes
C(7) C(12) C(21) 124.0(2) 1_555 1_555 yes
C(11) C(12) C(21) 115.7(2) 1_555 1_555 yes
Si(1) C(13) C(14) 122.9(2) 1_555 1_555 yes
Si(1) C(13) C(18) 118.2(2) 1_555 1_555 yes
C(14) C(13) C(18) 118.6(2) 1_555 1_555 yes
C(13) C(14) C(15) 119.2(3) 1_555 1_555 yes
C(13) C(14) C(22) 123.3(2) 1_555 1_555 yes
C(15) C(14) C(22) 117.5(2) 1_555 1_555 yes
C(14) C(15) C(16) 121.6(3) 1_555 1_555 yes
C(15) C(16) C(17) 120.1(3) 1_555 1_555 yes
C(16) C(17) C(18) 120.6(3) 1_555 1_555 yes
C(13) C(18) C(17) 119.9(3) 1_555 1_555 yes
C(13) C(18) C(23) 121.6(2) 1_555 1_555 yes
C(17) C(18) C(23) 118.2(2) 1_555 1_555 yes
Si(2) C(19) Si(3) 115.0(2) 1_555 1_555 yes
Si(2) C(19) C(8) 112.4(2) 1_555 1_555 yes
Si(3) C(19) C(8) 115.0(2) 1_555 1_555 yes
Si(4) C(20) Si(5) 119.8(1) 1_555 1_555 yes
Si(4) C(20) C(10) 113.9(2) 1_555 1_555 yes
Si(5) C(20) C(10) 113.3(2) 1_555 1_555 yes
Si(6) C(21) Si(7) 118.3(2) 1_555 1_555 yes
Si(6) C(21) C(12) 114.0(2) 1_555 1_555 yes
Si(7) C(21) C(12) 107.7(2) 1_555 1_555 yes
C(14) C(22) C(42) 109.7(2) 1_555 1_555 yes
C(14) C(22) C(43) 113.5(2) 1_555 1_555 yes
C(42) C(22) C(43) 108.7(2) 1_555 1_555 yes
C(18) C(23) C(44) 109.3(2) 1_555 1_555 yes
C(18) C(23) C(45) 113.1(2) 1_555 1_555 yes
C(44) C(23) C(45) 109.9(3) 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Si(1) C(1) 1.828(3) yes
Si(1) C(6) 1.826(2) yes
Si(1) C(7) 1.889(2) yes
Si(1) C(13) 1.895(2) yes
Si(2) C(19) 1.899(3) yes
Si(2) C(24) 1.872(3) yes
Si(2) C(25) 1.862(4) yes
Si(2) C(26) 1.873(3) yes
Si(3) C(19) 1.897(3) yes
Si(3) C(27) 1.872(3) yes
Si(3) C(28) 1.860(3) yes
Si(3) C(29) 1.870(3) yes
Si(4) C(20) 1.888(3) yes
Si(4) C(30) 1.865(3) yes
Si(4) C(31) 1.859(4) yes
Si(4) C(32) 1.878(4) yes
Si(5) C(20) 1.877(3) yes
Si(5) C(33) 1.894(4) yes
Si(5) C(34) 1.838(3) yes
Si(5) C(35) 1.850(3) yes
Si(6) C(21) 1.910(3) yes
Si(6) C(36) 1.852(3) yes
Si(6) C(37) 1.869(3) yes
Si(6) C(38) 1.867(4) yes
Si(7) C(21) 1.905(3) yes
Si(7) C(39) 1.860(3) yes
Si(7) C(40) 1.864(4) yes
Si(7) C(41) 1.870(3) yes
C(1) C(2) 1.388(4) yes
C(1) C(6) 1.390(4) yes
C(2) C(3) 1.381(4) yes
C(3) C(4) 1.403(5) yes
C(4) C(5) 1.383(4) yes
C(5) C(6) 1.394(4) yes
C(7) C(8) 1.430(4) yes
C(7) C(12) 1.422(4) yes
C(8) C(9) 1.398(3) yes
C(8) C(19) 1.526(4) yes
C(9) C(10) 1.397(4) yes
C(10) C(11) 1.377(4) yes
C(10) C(20) 1.517(3) yes
C(11) C(12) 1.396(3) yes
C(12) C(21) 1.522(4) yes
C(13) C(14) 1.424(4) yes
C(13) C(18) 1.414(4) yes
C(14) C(15) 1.391(4) yes
C(14) C(22) 1.522(4) yes
C(15) C(16) 1.374(4) yes
C(16) C(17) 1.380(4) yes
C(17) C(18) 1.398(4) yes
C(18) C(23) 1.523(4) yes
C(22) C(42) 1.535(3) yes
C(22) C(43) 1.534(5) yes
C(23) C(44) 1.535(4) yes
C(23) C(45) 1.538(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
C(15) C(42) 3.481(4) 2_666
C(16) C(42) 3.463(4) 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Si(1) C(1) C(2) C(3) 177(1) 1_555 1_555 1_555 1_555 yes
Si(1) C(1) C(6) C(5) 179.9(3) 1_555 1_555 1_555 1_555 yes
Si(1) C(6) C(1) C(2) 179.5(2) 1_555 1_555 1_555 1_555 yes
Si(1) C(6) C(5) C(4) 179(1) 1_555 1_555 1_555 1_555 yes
Si(1) C(7) C(8) C(9) 177.8(2) 1_555 1_555 1_555 1_555 yes
Si(1) C(7) C(8) C(19) -0.5(4) 1_555 1_555 1_555 1_555 yes
Si(1) C(7) C(12) C(11) 179.5(2) 1_555 1_555 1_555 1_555 yes
Si(1) C(7) C(12) C(21) -4.8(3) 1_555 1_555 1_555 1_555 yes
Si(1) C(13) C(14) C(15) 175.7(2) 1_555 1_555 1_555 1_555 yes
Si(1) C(13) C(14) C(22) -0.5(3) 1_555 1_555 1_555 1_555 yes
Si(1) C(13) C(18) C(17) -176.2(2) 1_555 1_555 1_555 1_555 yes
Si(1) C(13) C(18) C(23) -1.9(3) 1_555 1_555 1_555 1_555 yes
Si(2) C(19) Si(3) C(27) -87.0(2) 1_555 1_555 1_555 1_555 yes
Si(2) C(19) Si(3) C(28) 153.8(1) 1_555 1_555 1_555 1_555 yes
Si(2) C(19) Si(3) C(29) 32.1(2) 1_555 1_555 1_555 1_555 yes
Si(2) C(19) C(8) C(7) 107.7(2) 1_555 1_555 1_555 1_555 yes
Si(2) C(19) C(8) C(9) -70.5(3) 1_555 1_555 1_555 1_555 yes
Si(3) C(19) Si(2) C(24) 55.2(2) 1_555 1_555 1_555 1_555 yes
Si(3) C(19) Si(2) C(25) 174.3(1) 1_555 1_555 1_555 1_555 yes
Si(3) C(19) Si(2) C(26) -65.8(2) 1_555 1_555 1_555 1_555 yes
Si(3) C(19) C(8) C(7) -118.1(2) 1_555 1_555 1_555 1_555 yes
Si(3) C(19) C(8) C(9) 63.6(3) 1_555 1_555 1_555 1_555 yes
Si(4) C(20) Si(5) C(33) -69.8(2) 1_555 1_555 1_555 1_555 yes
Si(4) C(20) Si(5) C(34) 170.9(2) 1_555 1_555 1_555 1_555 yes
Si(4) C(20) Si(5) C(35) 49.3(2) 1_555 1_555 1_555 1_555 yes
Si(4) C(20) C(10) C(9) 69.5(3) 1_555 1_555 1_555 1_555 yes
Si(4) C(20) C(10) C(11) -107.5(3) 1_555 1_555 1_555 1_555 yes
Si(5) C(20) Si(4) C(30) 162.1(2) 1_555 1_555 1_555 1_555 yes
Si(5) C(20) Si(4) C(31) -78.4(2) 1_555 1_555 1_555 1_555 yes
Si(5) C(20) Si(4) C(32) 42.1(2) 1_555 1_555 1_555 1_555 yes
Si(5) C(20) C(10) C(9) -72.0(3) 1_555 1_555 1_555 1_555 yes
Si(5) C(20) C(10) C(11) 111.0(3) 1_555 1_555 1_555 1_555 yes
Si(6) C(21) Si(7) C(39) -178.1(1) 1_555 1_555 1_555 1_555 yes
Si(6) C(21) Si(7) C(40) -58.2(2) 1_555 1_555 1_555 1_555 yes
Si(6) C(21) Si(7) C(41) 62.9(2) 1_555 1_555 1_555 1_555 yes
Si(6) C(21) C(12) C(7) 121.7(2) 1_555 1_555 1_555 1_555 yes
Si(6) C(21) C(12) C(11) -62.5(3) 1_555 1_555 1_555 1_555 yes
Si(7) C(21) Si(6) C(36) 91.9(2) 1_555 1_555 1_555 1_555 yes
Si(7) C(21) Si(6) C(37) -27.7(2) 1_555 1_555 1_555 1_555 yes
Si(7) C(21) Si(6) C(38) -148.7(1) 1_555 1_555 1_555 1_555 yes
Si(7) C(21) C(12) C(7) -105.0(2) 1_555 1_555 1_555 1_555 yes
Si(7) C(21) C(12) C(11) 70.8(2) 1_555 1_555 1_555 1_555 yes
C(1) Si(1) C(6) C(5) -179(1) 1_555 1_555 1_555 1_555 yes
C(1) Si(1) C(7) C(8) -17.4(3) 1_555 1_555 1_555 1_555 yes
C(1) Si(1) C(7) C(12) 159.7(2) 1_555 1_555 1_555 1_555 yes
C(1) Si(1) C(13) C(14) -86.7(2) 1_555 1_555 1_555 1_555 yes
C(1) Si(1) C(13) C(18) 87.5(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) 0.7(4) 1_555 1_555 1_555 1_555 yes
C(1) C(6) Si(1) C(7) 107.1(2) 1_555 1_555 1_555 1_555 yes
C(1) C(6) Si(1) C(13) -96.7(2) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) -0.1(4) 1_555 1_555 1_555 1_555 yes
C(2) C(1) Si(1) C(6) -177(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) Si(1) C(7) 81(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) Si(1) C(13) -71(1) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) -0.6(4) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) -1.4(4) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 0.3(3) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) 1.0(4) 1_555 1_555 1_555 1_555 yes
C(5) C(6) Si(1) C(7) -72(1) 1_555 1_555 1_555 1_555 yes
C(5) C(6) Si(1) C(13) 83(1) 1_555 1_555 1_555 1_555 yes
C(6) Si(1) C(7) C(8) -70.0(3) 1_555 1_555 1_555 1_555 yes
C(6) Si(1) C(7) C(12) 107.1(2) 1_555 1_555 1_555 1_555 yes
C(6) Si(1) C(13) C(14) -37.0(2) 1_555 1_555 1_555 1_555 yes
C(6) Si(1) C(13) C(18) 137.1(2) 1_555 1_555 1_555 1_555 yes
C(6) C(1) Si(1) C(7) -101.4(2) 1_555 1_555 1_555 1_555 yes
C(6) C(1) Si(1) C(13) 105.6(2) 1_555 1_555 1_555 1_555 yes
C(7) Si(1) C(13) C(14) 119.4(2) 1_555 1_555 1_555 1_555 yes
C(7) Si(1) C(13) C(18) -66.4(2) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) 1.3(4) 1_555 1_555 1_555 1_555 yes
C(7) C(12) C(11) C(10) 4.0(4) 1_555 1_555 1_555 1_555 yes
C(8) C(7) Si(1) C(13) 134.2(2) 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(12) C(11) -3.2(4) 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(12) C(21) 172.4(2) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) -0.6(4) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(20) -177.7(2) 1_555 1_555 1_555 1_555 yes
C(8) C(19) Si(2) C(24) -170.7(2) 1_555 1_555 1_555 1_555 yes
C(8) C(19) Si(2) C(25) -51.6(2) 1_555 1_555 1_555 1_555 yes
C(8) C(19) Si(2) C(26) 68.3(2) 1_555 1_555 1_555 1_555 yes
C(8) C(19) Si(3) C(27) 140.1(2) 1_555 1_555 1_555 1_555 yes
C(8) C(19) Si(3) C(28) 20.9(2) 1_555 1_555 1_555 1_555 yes
C(8) C(19) Si(3) C(29) -100.8(2) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(7) C(12) 0.7(4) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) -2.0(4) 1_555 1_555 1_555 1_555 yes
C(10) C(9) C(8) C(19) 179.6(2) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(21) -172.0(2) 1_555 1_555 1_555 1_555 yes
C(10) C(20) Si(4) C(30) 23.3(3) 1_555 1_555 1_555 1_555 yes
C(10) C(20) Si(4) C(31) 142.8(3) 1_555 1_555 1_555 1_555 yes
C(10) C(20) Si(4) C(32) -96.6(3) 1_555 1_555 1_555 1_555 yes
C(10) C(20) Si(5) C(33) 69.3(2) 1_555 1_555 1_555 1_555 yes
C(10) C(20) Si(5) C(34) -50.1(3) 1_555 1_555 1_555 1_555 yes
C(10) C(20) Si(5) C(35) -171.7(2) 1_555 1_555 1_555 1_555 yes
C(12) C(7) Si(1) C(13) -48.8(2) 1_555 1_555 1_555 1_555 yes
C(12) C(7) C(8) C(19) -177.5(2) 1_555 1_555 1_555 1_555 yes
C(12) C(11) C(10) C(20) 175.2(2) 1_555 1_555 1_555 1_555 yes
C(12) C(21) Si(6) C(36) -140.0(2) 1_555 1_555 1_555 1_555 yes
C(12) C(21) Si(6) C(37) 100.4(2) 1_555 1_555 1_555 1_555 yes
C(12) C(21) Si(6) C(38) -20.7(2) 1_555 1_555 1_555 1_555 yes
C(12) C(21) Si(7) C(39) 51.0(2) 1_555 1_555 1_555 1_555 yes
C(12) C(21) Si(7) C(40) 170.9(2) 1_555 1_555 1_555 1_555 yes
C(12) C(21) Si(7) C(41) -68.1(2) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(15) C(16) -0.2(4) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(22) C(42) 93.6(3) 1_555 1_555 1_555 1_555 yes
C(13) C(14) C(22) C(43) -144.6(2) 1_555 1_555 1_555 1_555 yes
C(13) C(18) C(17) C(16) 0.6(4) 1_555 1_555 1_555 1_555 yes
C(13) C(18) C(23) C(44) -93.9(3) 1_555 1_555 1_555 1_555 yes
C(13) C(18) C(23) C(45) 143.3(2) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(18) C(17) -1.7(3) 1_555 1_555 1_555 1_555 yes
C(14) C(13) C(18) C(23) 172.5(2) 1_555 1_555 1_555 1_555 yes
C(14) C(15) C(16) C(17) -1.0(4) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(13) C(18) 1.5(3) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(22) C(42) -82.7(3) 1_555 1_555 1_555 1_555 yes
C(15) C(14) C(22) C(43) 39.1(3) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) 0.9(4) 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(14) C(22) 176.2(2) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(23) -173.9(2) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(23) C(44) 80.5(3) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(23) C(45) -42.3(3) 1_555 1_555 1_555 1_555 yes
C(18) C(13) C(14) C(22) -174.7(2) 1_555 1_555 1_555 1_555 yes
