#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/57/4085737.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_4085737
loop_
_publ_author_name
'Zitz, Rainer'
'Gatterer, Karl'
'Reinhold, Crispin R. W.'
'Müller, Thomas'
'Baumgartner, Judith'
'Marschner, Christoph'
_publ_section_title
;
 Oligosilanylated Antimony Compounds.
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1419
_journal_page_last               1430
_journal_paper_doi               10.1021/om501075v
_journal_volume                  34
_journal_year                    2015
_chemical_formula_sum            'C37.25 H101.75 Sb2 Si16'
_chemical_formula_weight         1242.88
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.77(3)
_cell_angle_beta                 99.99(3)
_cell_angle_gamma                90.11(3)
_cell_formula_units_Z            4
_cell_length_a                   12.384(3)
_cell_length_b                   20.463(4)
_cell_length_c                   29.392(6)
_cell_measurement_reflns_used    10511
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.514
_cell_measurement_theta_min      4.486
_cell_volume                     6888(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            49650
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.8629
_exptl_absorpt_correction_T_min  0.6585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2605
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.521
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         24083
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.1039
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0427P)²+80.4980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1872
_refine_ls_wR_factor_ref         0.2015
_reflns_number_gt                16966
_reflns_number_total             24083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om501075v_si_002.cif
_cod_data_source_block           11_1022j
_cod_depositor_comments
;Adding full bibliography for 4085733--4085739.cif.

 Adding full bibliography for 4085733--4085739.cif.
;
_cod_original_cell_volume        6888(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4085737
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sb1 Sb 0.19836(6) 0.47337(4) 0.29241(3) 0.01042(18) Uani 1 1 d .
Sb2 Sb 0.08782(6) 0.38097(4) 0.19785(3) 0.01079(18) Uani 1 1 d .
Sb3 Sb 0.37032(6) 0.02507(4) 0.70698(3) 0.00997(18) Uani 1 1 d .
Sb4 Sb 0.33384(6) 0.11678(4) 0.80081(3) 0.01047(18) Uani 1 1 d .
Si1 Si 0.2742(3) 0.38263(16) 0.33352(12) 0.0121(7) Uani 1 1 d .
Si2 Si 0.2194(3) 0.41465(17) 0.41107(12) 0.0160(7) Uani 1 1 d .
Si3 Si 0.2052(3) 0.53462(17) 0.43092(11) 0.0136(7) Uani 1 1 d .
Si4 Si 0.0990(3) 0.55088(16) 0.36152(11) 0.0108(7) Uani 1 1 d .
Si5 Si 0.4693(3) 0.39447(18) 0.34224(13) 0.0184(8) Uani 1 1 d .
Si6 Si 0.2100(3) 0.26586(17) 0.28976(13) 0.0172(8) Uani 1 1 d .
Si7 Si -0.0896(3) 0.52431(18) 0.35825(13) 0.0173(8) Uani 1 1 d .
Si8 Si 0.1434(3) 0.66549(17) 0.36762(12) 0.0151(7) Uani 1 1 d .
Si9 Si -0.1171(3) 0.38013(16) 0.15583(12) 0.0148(7) Uani 1 1 d .
Si10 Si -0.0899(3) 0.35246(18) 0.07416(13) 0.0195(8) Uani 1 1 d .
Si11 Si 0.0524(3) 0.42898(18) 0.07597(13) 0.0211(8) Uani 1 1 d .
Si12 Si 0.1831(3) 0.43803(16) 0.14675(12) 0.0126(7) Uani 1 1 d .
Si13 Si -0.2108(3) 0.28051(18) 0.15739(14) 0.0222(8) Uani 1 1 d .
Si14 Si -0.2081(3) 0.48437(18) 0.18035(13) 0.0190(8) Uani 1 1 d .
Si15 Si 0.2681(3) 0.55173(17) 0.18075(12) 0.0150(7) Uani 1 1 d .
Si16 Si 0.3231(3) 0.36201(18) 0.12637(12) 0.0160(7) Uani 1 1 d .
Si17 Si 0.2164(3) -0.05228(16) 0.63661(11) 0.0111(7) Uani 1 1 d .
Si18 Si 0.2699(3) -0.03534(17) 0.56802(12) 0.0145(7) Uani 1 1 d .
Si19 Si 0.2987(3) 0.08462(17) 0.58827(12) 0.0149(7) Uani 1 1 d .
Si20 Si 0.4135(3) 0.11727(16) 0.66689(12) 0.0121(7) Uani 1 1 d .
Si21 Si 0.2553(3) -0.16766(17) 0.63005(13) 0.0178(8) Uani 1 1 d .
Si22 Si 0.0310(3) -0.02701(17) 0.63698(12) 0.0165(7) Uani 1 1 d .
Si23 Si 0.3829(3) 0.23349(18) 0.71085(12) 0.0156(7) Uani 1 1 d .
Si24 Si 0.6017(3) 0.10744(19) 0.66008(13) 0.0207(8) Uani 1 1 d .
Si25 Si 0.1583(3) 0.11677(16) 0.83894(12) 0.0131(7) Uani 1 1 d .
Si26 Si 0.2444(3) 0.14158(17) 0.92222(12) 0.0169(8) Uani 1 1 d .
Si27 Si 0.3834(3) 0.06434(19) 0.92180(13) 0.0213(8) Uani 1 1 d .
Si28 Si 0.4652(3) 0.06018(17) 0.85467(12) 0.0128(7) Uani 1 1 d .
Si29 Si 0.0454(3) 0.01266(18) 0.81106(13) 0.0181(8) Uani 1 1 d .
Si30 Si 0.0666(3) 0.21801(17) 0.83824(13) 0.0181(8) Uani 1 1 d .
Si31 Si 0.5257(3) -0.05197(17) 0.82070(13) 0.0168(7) Uani 1 1 d .
Si32 Si 0.6198(3) 0.13922(19) 0.87799(13) 0.0225(8) Uani 1 1 d .
C1 C 0.3194(11) 0.3984(7) 0.4611(5) 0.027(3) Uani 1 1 d .
H1A H 0.2879 0.4107 0.4911 0.041 Uiso 1 1 calc R
H1B H 0.3878 0.4268 0.4676 0.041 Uiso 1 1 calc R
H1C H 0.3347 0.3491 0.4508 0.041 Uiso 1 1 calc R
C2 C 0.0863(10) 0.3699(6) 0.4096(4) 0.020(3) Uani 1 1 d .
H2A H 0.0952 0.3200 0.4019 0.030 Uiso 1 1 calc R
H2B H 0.0295 0.3770 0.3842 0.030 Uiso 1 1 calc R
H2C H 0.0643 0.3893 0.4417 0.030 Uiso 1 1 calc R
C3 C 0.3481(9) 0.5750(6) 0.4435(5) 0.022(3) Uani 1 1 d .
H3A H 0.3467 0.6258 0.4569 0.033 Uiso 1 1 calc R
H3B H 0.3769 0.5617 0.4128 0.033 Uiso 1 1 calc R
H3C H 0.3953 0.5588 0.4674 0.033 Uiso 1 1 calc R
C4 C 0.1505(13) 0.5729(7) 0.4887(5) 0.035(4) Uani 1 1 d .
H4A H 0.2052 0.5712 0.5167 0.053 Uiso 1 1 calc R
H4B H 0.0829 0.5463 0.4867 0.053 Uiso 1 1 calc R
H4C H 0.1347 0.6214 0.4933 0.053 Uiso 1 1 calc R
C5 C 0.5165(9) 0.4728(7) 0.3306(5) 0.022(3) Uani 1 1 d .
H5A H 0.4883 0.5143 0.3523 0.032 Uiso 1 1 calc R
H5B H 0.4890 0.4680 0.2962 0.032 Uiso 1 1 calc R
H5C H 0.5970 0.4774 0.3372 0.032 Uiso 1 1 calc R
C6 C 0.5214(10) 0.3160(7) 0.2977(5) 0.026(3) Uani 1 1 d .
H6A H 0.4911 0.3129 0.2639 0.039 Uiso 1 1 calc R
H6B H 0.4984 0.2738 0.3030 0.039 Uiso 1 1 calc R
H6C H 0.6018 0.3208 0.3031 0.039 Uiso 1 1 calc R
C7 C 0.5461(11) 0.4018(9) 0.4052(5) 0.040(4) Uani 1 1 d .
H7A H 0.6234 0.3932 0.4037 0.060 Uiso 1 1 calc R
H7B H 0.5138 0.3674 0.4163 0.060 Uiso 1 1 calc R
H7C H 0.5411 0.4487 0.4283 0.060 Uiso 1 1 calc R
C8 C 0.2456(11) 0.2260(6) 0.2271(4) 0.020(3) Uani 1 1 d .
H8A H 0.2226 0.1763 0.2140 0.030 Uiso 1 1 calc R
H8B H 0.3252 0.2320 0.2295 0.030 Uiso 1 1 calc R
H8C H 0.2077 0.2490 0.2051 0.030 Uiso 1 1 calc R
C9 C 0.2668(12) 0.2130(7) 0.3285(5) 0.030(3) Uani 1 1 d .
H9A H 0.2405 0.2295 0.3598 0.045 Uiso 1 1 calc R
H9B H 0.3472 0.2181 0.3349 0.045 Uiso 1 1 calc R
H9C H 0.2423 0.1639 0.3111 0.045 Uiso 1 1 calc R
C10 C 0.0570(9) 0.2574(7) 0.2801(5) 0.027(3) Uani 1 1 d U
H10A H 0.0278 0.2281 0.2460 0.041 Uiso 1 1 calc R
H10B H 0.0282 0.3036 0.2866 0.041 Uiso 1 1 calc R
H10C H 0.0347 0.2361 0.3025 0.041 Uiso 1 1 calc R
C11 C -0.1298(10) 0.4346(6) 0.3125(5) 0.025(3) Uani 1 1 d .
H11A H -0.0850 0.4009 0.3228 0.038 Uiso 1 1 calc R
H11B H -0.1177 0.4330 0.2801 0.038 Uiso 1 1 calc R
H11C H -0.2076 0.4230 0.3106 0.038 Uiso 1 1 calc R
C12 C -0.1209(11) 0.5241(8) 0.4174(5) 0.033(4) Uani 1 1 d .
H12A H -0.0900 0.5674 0.4436 0.049 Uiso 1 1 calc R
H12B H -0.0886 0.4844 0.4249 0.049 Uiso 1 1 calc R
H12C H -0.2007 0.5203 0.4150 0.049 Uiso 1 1 calc R
C13 C -0.1764(10) 0.5907(6) 0.3419(5) 0.022(3) Uani 1 1 d .
H13A H -0.2537 0.5790 0.3409 0.033 Uiso 1 1 calc R
H13B H -0.1668 0.5912 0.3096 0.033 Uiso 1 1 calc R
H13C H -0.1540 0.6368 0.3667 0.033 Uiso 1 1 calc R
C14 C 0.1476(14) 0.7241(7) 0.4326(5) 0.040(4) Uani 1 1 d .
H14A H 0.1695 0.7718 0.4360 0.060 Uiso 1 1 calc R
H14B H 0.2009 0.7082 0.4548 0.060 Uiso 1 1 calc R
H14C H 0.0747 0.7228 0.4411 0.060 Uiso 1 1 calc R
C15 C 0.0486(10) 0.7025(6) 0.3277(4) 0.022(3) Uani 1 1 d .
H15A H -0.0247 0.7037 0.3361 0.033 Uiso 1 1 calc R
H15B H 0.0445 0.6736 0.2932 0.033 Uiso 1 1 calc R
H15C H 0.0760 0.7499 0.3329 0.033 Uiso 1 1 calc R
C16 C 0.2851(10) 0.6711(6) 0.3542(5) 0.022(3) Uani 1 1 d .
H16A H 0.2846 0.6448 0.3194 0.033 Uiso 1 1 calc R
H16B H 0.3363 0.6515 0.3747 0.033 Uiso 1 1 calc R
H16C H 0.3083 0.7199 0.3614 0.033 Uiso 1 1 calc R
C17 C -0.0481(12) 0.2598(7) 0.0500(5) 0.033(4) Uani 1 1 d .
H17A H -0.1129 0.2275 0.0411 0.050 Uiso 1 1 calc R
H17B H 0.0057 0.2507 0.0754 0.050 Uiso 1 1 calc R
H17C H -0.0153 0.2533 0.0208 0.050 Uiso 1 1 calc R
C18 C -0.2156(11) 0.3590(8) 0.0299(5) 0.039(4) Uani 1 1 d .
H18A H -0.2000 0.3432 -0.0035 0.059 Uiso 1 1 calc R
H18B H -0.2354 0.4075 0.0389 0.059 Uiso 1 1 calc R
H18C H -0.2767 0.3297 0.0314 0.059 Uiso 1 1 calc R
C19 C -0.0051(10) 0.5164(6) 0.0789(5) 0.027(3) Uani 1 1 d .
H19A H 0.0492 0.5451 0.0721 0.041 Uiso 1 1 calc R
H19B H -0.0212 0.5402 0.1118 0.041 Uiso 1 1 calc R
H19C H -0.0727 0.5088 0.0543 0.041 Uiso 1 1 calc R
C20 C 0.1139(11) 0.3968(8) 0.0184(4) 0.034(4) Uani 1 1 d .
H20A H 0.0583 0.3953 -0.0101 0.052 Uiso 1 1 calc R
H20B H 0.1390 0.3501 0.0141 0.052 Uiso 1 1 calc R
H20C H 0.1764 0.4285 0.0215 0.052 Uiso 1 1 calc R
C21 C -0.1205(12) 0.2057(7) 0.1478(5) 0.035(4) Uani 1 1 d .
H21A H -0.0525 0.2194 0.1724 0.052 Uiso 1 1 calc R
H21B H -0.1027 0.1923 0.1148 0.052 Uiso 1 1 calc R
H21C H -0.1588 0.1662 0.1512 0.052 Uiso 1 1 calc R
C22 C -0.2630(11) 0.2925(7) 0.2151(5) 0.033(4) Uani 1 1 d .
H22A H -0.3124 0.2524 0.2105 0.050 Uiso 1 1 calc R
H22B H -0.3031 0.3349 0.2235 0.050 Uiso 1 1 calc R
H22C H -0.2010 0.2966 0.2419 0.050 Uiso 1 1 calc R
C23 C -0.3153(10) 0.4766(6) 0.2157(5) 0.030(4) Uani 1 1 d .
H23A H -0.2817 0.4638 0.2440 0.045 Uiso 1 1 calc R
H23B H -0.3720 0.4406 0.1944 0.045 Uiso 1 1 calc R
H23C H -0.3485 0.5212 0.2273 0.045 Uiso 1 1 calc R
C24 C -0.3346(12) 0.2559(8) 0.1053(6) 0.049(5) Uani 1 1 d .
H24A H -0.3778 0.2167 0.1067 0.074 Uiso 1 1 calc R
H24B H -0.3097 0.2426 0.0737 0.074 Uiso 1 1 calc R
H24C H -0.3802 0.2958 0.1087 0.074 Uiso 1 1 calc R
C25 C -0.2825(11) 0.5078(7) 0.1271(5) 0.030(3) Uani 1 1 d .
H25A H -0.3190 0.5510 0.1396 0.045 Uiso 1 1 calc R
H25B H -0.3375 0.4703 0.1066 0.045 Uiso 1 1 calc R
H25C H -0.2297 0.5143 0.1075 0.045 Uiso 1 1 calc R
C26 C -0.1039(9) 0.5552(7) 0.2173(5) 0.024(3) Uani 1 1 d .
H26A H -0.1398 0.5990 0.2285 0.037 Uiso 1 1 calc R
H26B H -0.0508 0.5596 0.1972 0.037 Uiso 1 1 calc R
H26C H -0.0657 0.5447 0.2459 0.037 Uiso 1 1 calc R
C27 C 0.1752(10) 0.6172(6) 0.2115(5) 0.031(4) Uani 1 1 d .
H27A H 0.1472 0.6025 0.2359 0.047 Uiso 1 1 calc R
H27B H 0.1134 0.6209 0.1868 0.047 Uiso 1 1 calc R
H27C H 0.2161 0.6625 0.2278 0.047 Uiso 1 1 calc R
C28 C 0.3945(9) 0.5564(6) 0.2253(4) 0.020(3) Uani 1 1 d .
H28A H 0.4487 0.5279 0.2084 0.029 Uiso 1 1 calc R
H28B H 0.3779 0.5389 0.2507 0.029 Uiso 1 1 calc R
H28C H 0.4244 0.6048 0.2407 0.029 Uiso 1 1 calc R
C29 C 0.3064(11) 0.5756(7) 0.1289(5) 0.031(3) Uani 1 1 d .
H29A H 0.3433 0.6224 0.1420 0.047 Uiso 1 1 calc R
H29B H 0.2399 0.5748 0.1051 0.047 Uiso 1 1 calc R
H29C H 0.3560 0.5420 0.1126 0.047 Uiso 1 1 calc R
C30 C 0.4064(9) 0.3577(6) 0.1843(4) 0.017(3) Uani 1 1 d .
H30A H 0.3586 0.3422 0.2025 0.026 Uiso 1 1 calc R
H30B H 0.4411 0.4038 0.2044 0.026 Uiso 1 1 calc R
H30C H 0.4633 0.3246 0.1763 0.026 Uiso 1 1 calc R
C31 C 0.4146(12) 0.3905(8) 0.0902(5) 0.041(4) Uani 1 1 d .
H31A H 0.4659 0.3547 0.0792 0.061 Uiso 1 1 calc R
H31B H 0.4559 0.4343 0.1111 0.061 Uiso 1 1 calc R
H31C H 0.3691 0.3973 0.0615 0.061 Uiso 1 1 calc R
C32 C 0.2671(11) 0.2710(7) 0.0895(5) 0.029(3) Uani 1 1 d .
H32A H 0.3280 0.2405 0.0837 0.044 Uiso 1 1 calc R
H32B H 0.2242 0.2699 0.0579 0.044 Uiso 1 1 calc R
H32C H 0.2198 0.2549 0.1076 0.044 Uiso 1 1 calc R
C33 C 0.4061(9) -0.0734(7) 0.5579(5) 0.026(3) Uani 1 1 d .
H33A H 0.3959 -0.1243 0.5447 0.039 Uiso 1 1 calc R
H33B H 0.4581 -0.0589 0.5893 0.039 Uiso 1 1 calc R
H33C H 0.4351 -0.0567 0.5345 0.039 Uiso 1 1 calc R
C34 C 0.1696(11) -0.0758(6) 0.5087(5) 0.028(3) Uani 1 1 d .
H34A H 0.2063 -0.0799 0.4809 0.042 Uiso 1 1 calc R
H34B H 0.1075 -0.0464 0.5077 0.042 Uiso 1 1 calc R
H34C H 0.1429 -0.1221 0.5064 0.042 Uiso 1 1 calc R
C35 C 0.1654(9) 0.1288(7) 0.5884(4) 0.020(3) Uani 1 1 d .
H35A H 0.1806 0.1790 0.5976 0.030 Uiso 1 1 calc R
H35B H 0.1266 0.1197 0.6123 0.030 Uiso 1 1 calc R
H35C H 0.1196 0.1106 0.5555 0.030 Uiso 1 1 calc R
C36 C 0.3602(11) 0.1015(7) 0.5390(4) 0.024(3) Uani 1 1 d .
H36A H 0.3045 0.0905 0.5089 0.037 Uiso 1 1 calc R
H36B H 0.4222 0.0723 0.5322 0.037 Uiso 1 1 calc R
H36C H 0.3862 0.1507 0.5500 0.037 Uiso 1 1 calc R
C37 C 0.1916(11) -0.2052(7) 0.6691(5) 0.029(3) Uani 1 1 d .
H37A H 0.2125 -0.2531 0.6631 0.043 Uiso 1 1 calc R
H37B H 0.1114 -0.2050 0.6609 0.043 Uiso 1 1 calc R
H37C H 0.2170 -0.1773 0.7038 0.043 Uiso 1 1 calc R
C38 C 0.2075(13) -0.2263(7) 0.5642(5) 0.039(4) Uani 1 1 d .
H38A H 0.2358 -0.2723 0.5596 0.059 Uiso 1 1 calc R
H38B H 0.2347 -0.2062 0.5421 0.059 Uiso 1 1 calc R
H38C H 0.1270 -0.2307 0.5568 0.059 Uiso 1 1 calc R
C39 C 0.4092(10) -0.1738(7) 0.6437(5) 0.024(3) Uani 1 1 d .
H39A H 0.4374 -0.1480 0.6786 0.036 Uiso 1 1 calc R
H39B H 0.4441 -0.1538 0.6235 0.036 Uiso 1 1 calc R
H39C H 0.4258 -0.2227 0.6362 0.036 Uiso 1 1 calc R
C40 C -0.0494(10) -0.0939(7) 0.6523(5) 0.027(3) Uani 1 1 d .
H40A H -0.0131 -0.0971 0.6838 0.041 Uiso 1 1 calc R
H40B H -0.0522 -0.1394 0.6264 0.041 Uiso 1 1 calc R
H40C H -0.1243 -0.0796 0.6547 0.041 Uiso 1 1 calc R
C41 C -0.0465(10) -0.0281(7) 0.5753(5) 0.029(3) Uani 1 1 d .
H41A H -0.1242 -0.0213 0.5771 0.043 Uiso 1 1 calc R
H41B H -0.0400 -0.0730 0.5501 0.043 Uiso 1 1 calc R
H41C H -0.0155 0.0094 0.5668 0.043 Uiso 1 1 calc R
C42 C 0.0259(11) 0.0629(6) 0.6813(5) 0.028(3) Uani 1 1 d .
H42A H 0.0655 0.0961 0.6716 0.042 Uiso 1 1 calc R
H42B H 0.0605 0.0651 0.7145 0.042 Uiso 1 1 calc R
H42C H -0.0508 0.0747 0.6811 0.042 Uiso 1 1 calc R
C43 C 0.2372(10) 0.2395(7) 0.7190(5) 0.027(3) Uani 1 1 d .
H43A H 0.2213 0.2094 0.7371 0.041 Uiso 1 1 calc R
H43B H 0.1888 0.2244 0.6866 0.041 Uiso 1 1 calc R
H43C H 0.2247 0.2877 0.7374 0.041 Uiso 1 1 calc R
C44 C 0.4078(11) 0.2853(6) 0.6713(5) 0.026(3) Uani 1 1 d .
H44A H 0.3548 0.2689 0.6402 0.039 Uiso 1 1 calc R
H44B H 0.4826 0.2795 0.6644 0.039 Uiso 1 1 calc R
H44C H 0.3990 0.3347 0.6885 0.039 Uiso 1 1 calc R
C45 C 0.4701(9) 0.2736(7) 0.7734(5) 0.024(3) Uani 1 1 d .
H45A H 0.4424 0.3184 0.7905 0.035 Uiso 1 1 calc R
H45B H 0.5462 0.2810 0.7701 0.035 Uiso 1 1 calc R
H45C H 0.4675 0.2425 0.7923 0.035 Uiso 1 1 calc R
C46 C 0.6590(10) 0.0296(7) 0.6731(5) 0.029(3) Uani 1 1 d U
H46A H 0.6168 -0.0127 0.6500 0.044 Uiso 1 1 calc R
H46B H 0.6541 0.0336 0.7068 0.044 Uiso 1 1 calc R
H46C H 0.7361 0.0272 0.6693 0.044 Uiso 1 1 calc R
C47 C 0.6870(9) 0.1860(6) 0.7048(5) 0.020(3) Uani 1 1 d .
H47A H 0.7614 0.1850 0.6975 0.031 Uiso 1 1 calc R
H47B H 0.6906 0.1858 0.7384 0.031 Uiso 1 1 calc R
H47C H 0.6537 0.2282 0.7020 0.031 Uiso 1 1 calc R
C48 C 0.6268(12) 0.1002(9) 0.5980(5) 0.046(4) Uani 1 1 d .
H48A H 0.5972 0.1397 0.5894 0.068 Uiso 1 1 calc R
H48B H 0.5904 0.0567 0.5737 0.068 Uiso 1 1 calc R
H48C H 0.7060 0.1002 0.5981 0.068 Uiso 1 1 calc R
C49 C 0.3087(11) 0.2337(6) 0.9485(5) 0.027(3) Uani 1 1 d .
H49A H 0.2510 0.2665 0.9549 0.041 Uiso 1 1 calc R
H49B H 0.3488 0.2424 0.9250 0.041 Uiso 1 1 calc R
H49C H 0.3597 0.2398 0.9794 0.041 Uiso 1 1 calc R
C50 C 0.1440(11) 0.1327(7) 0.9610(4) 0.027(3) Uani 1 1 d .
H50A H 0.1811 0.1469 0.9955 0.041 Uiso 1 1 calc R
H50B H 0.1152 0.0842 0.9499 0.041 Uiso 1 1 calc R
H50C H 0.0833 0.1625 0.9580 0.041 Uiso 1 1 calc R
C51 C 0.3230(11) -0.0232(6) 0.9154(5) 0.027(3) Uani 1 1 d .
H51A H 0.3818 -0.0515 0.9236 0.040 Uiso 1 1 calc R
H51B H 0.2849 -0.0465 0.8814 0.040 Uiso 1 1 calc R
H51C H 0.2707 -0.0174 0.9377 0.040 Uiso 1 1 calc R
C52 C 0.4852(12) 0.0944(7) 0.9821(5) 0.034(4) Uani 1 1 d .
H52A H 0.4474 0.0958 1.0090 0.051 Uiso 1 1 calc R
H52B H 0.5172 0.1410 0.9879 0.051 Uiso 1 1 calc R
H52C H 0.5437 0.0620 0.9805 0.051 Uiso 1 1 calc R
C53 C 0.1244(10) -0.0569(6) 0.7750(5) 0.024(3) Uani 1 1 d .
H53A H 0.0808 -0.1014 0.7631 0.036 Uiso 1 1 calc R
H53B H 0.1933 -0.0603 0.7960 0.036 Uiso 1 1 calc R
H53C H 0.1408 -0.0457 0.7470 0.036 Uiso 1 1 calc R
C54 C -0.0887(9) 0.0202(7) 0.7740(5) 0.024(3) Uani 1 1 d U
H54A H -0.0774 0.0214 0.7421 0.036 Uiso 1 1 calc R
H54B H -0.1208 0.0630 0.7915 0.036 Uiso 1 1 calc R
H54C H -0.1385 -0.0200 0.7688 0.036 Uiso 1 1 calc R
C55 C 0.0099(11) -0.0134(6) 0.8622(5) 0.028(3) Uani 1 1 d .
H55A H -0.0319 0.0225 0.8818 0.042 Uiso 1 1 calc R
H55B H 0.0775 -0.0188 0.8831 0.042 Uiso 1 1 calc R
H55C H -0.0346 -0.0577 0.8483 0.042 Uiso 1 1 calc R
C56 C -0.0219(10) 0.2393(6) 0.8870(5) 0.022(3) Uani 1 1 d .
H56A H 0.0250 0.2502 0.9195 0.033 Uiso 1 1 calc R
H56B H -0.0728 0.1992 0.8808 0.033 Uiso 1 1 calc R
H56C H -0.0638 0.2796 0.8861 0.033 Uiso 1 1 calc R
C57 C -0.0267(11) 0.2065(7) 0.7780(5) 0.035(4) Uani 1 1 d .
H57A H -0.0670 0.2485 0.7808 0.052 Uiso 1 1 calc R
H57B H -0.0790 0.1664 0.7697 0.052 Uiso 1 1 calc R
H57C H 0.0172 0.1987 0.7522 0.052 Uiso 1 1 calc R
C58 C 0.1665(11) 0.2937(7) 0.8531(5) 0.032(3) Uani 1 1 d .
H58A H 0.2266 0.2792 0.8349 0.048 Uiso 1 1 calc R
H58B H 0.1962 0.3110 0.8885 0.048 Uiso 1 1 calc R
H58C H 0.1293 0.3307 0.8438 0.048 Uiso 1 1 calc R
C59 C 0.4099(11) -0.1172(7) 0.7862(5) 0.032(3) Uani 1 1 d .
H59A H 0.3729 -0.1058 0.7578 0.048 Uiso 1 1 calc R
H59B H 0.3575 -0.1167 0.8077 0.048 Uiso 1 1 calc R
H59C H 0.4380 -0.1636 0.7748 0.048 Uiso 1 1 calc R
C60 C 0.5983(12) -0.0777(8) 0.8730(5) 0.035(4) Uani 1 1 d .
H60A H 0.5468 -0.0791 0.8945 0.053 Uiso 1 1 calc R
H60B H 0.6597 -0.0437 0.8918 0.053 Uiso 1 1 calc R
H60C H 0.6264 -0.1238 0.8600 0.053 Uiso 1 1 calc R
C61 C 0.6235(11) -0.0540(7) 0.7792(5) 0.030(3) Uani 1 1 d .
H61A H 0.6457 -0.1016 0.7654 0.045 Uiso 1 1 calc R
H61B H 0.6885 -0.0229 0.7978 0.045 Uiso 1 1 calc R
H61C H 0.5880 -0.0386 0.7524 0.045 Uiso 1 1 calc R
C62 C 0.7364(12) 0.1138(8) 0.9165(6) 0.045(4) Uani 1 1 d .
H62A H 0.8017 0.1445 0.9218 0.068 Uiso 1 1 calc R
H62B H 0.7519 0.0656 0.8996 0.068 Uiso 1 1 calc R
H62C H 0.7170 0.1180 0.9482 0.068 Uiso 1 1 calc R
C63 C 0.6636(9) 0.1425(6) 0.8205(5) 0.020(3) Uani 1 1 d .
H63A H 0.6035 0.1581 0.8010 0.030 Uiso 1 1 calc R
H63B H 0.6819 0.0961 0.8010 0.030 Uiso 1 1 calc R
H63C H 0.7283 0.1751 0.8295 0.030 Uiso 1 1 calc R
C64 C 0.5875(11) 0.2291(7) 0.9122(5) 0.035(4) Uani 1 1 d .
H64A H 0.5829 0.2331 0.9460 0.052 Uiso 1 1 calc R
H64B H 0.5170 0.2394 0.8959 0.052 Uiso 1 1 calc R
H64C H 0.6454 0.2621 0.9127 0.052 Uiso 1 1 calc R
C65 C 0.2369(9) 0.2530(7) 0.5020(5) 0.023(3) Uani 1 1 d .
C66 C 0.3126(11) 0.2941(7) 0.5418(5) 0.030(3) Uani 1 1 d .
H66 H 0.2872 0.3231 0.5702 0.036 Uiso 1 1 calc R
C67 C 0.1147(11) 0.2517(8) 0.5015(6) 0.042(4) Uani 1 1 d .
H67A H 0.1016 0.2703 0.5353 0.063 Uiso 1 1 calc R
H67B H 0.0831 0.2036 0.4860 0.063 Uiso 1 1 calc R
H67C H 0.0802 0.2802 0.4828 0.063 Uiso 1 1 calc R
C68 C 0.2764(11) 0.2103(6) 0.4612(5) 0.023(3) Uani 1 1 d .
H68 H 0.2263 0.1810 0.4334 0.027 Uiso 1 1 calc R
C69 C 0.3851(11) 0.2101(6) 0.4605(5) 0.023(3) Uani 1 1 d .
H69 H 0.4108 0.1808 0.4323 0.028 Uiso 1 1 calc R
C70 C 0.4216(11) 0.2944(7) 0.5417(5) 0.028(3) Uani 1 1 d .
H70 H 0.4723 0.3232 0.5695 0.034 Uiso 1 1 calc R
C71 C 0.4583(10) 0.2517(7) 0.5001(6) 0.032(4) Uani 1 1 d .
H71 H 0.5347 0.2514 0.4993 0.038 Uiso 1 1 calc R
C72 C 0.0591(17) -0.0514(11) -0.0184(8) 0.061(5) Uani 1 1 d .
H72 H 0.1011 -0.0893 -0.0323 0.073 Uiso 1 1 calc R
C73 C 0.0490(17) 0.0572(10) 0.0393(6) 0.054(5) Uani 1 1 d U
C74 C 0.112(2) 0.0008(15) 0.0191(9) 0.089(8) Uani 1 1 d .
H74 H 0.1879 0.0005 0.0317 0.107 Uiso 1 1 calc R
C75 C 0.108(2) 0.1048(15) 0.0754(10) 0.036(8) Uani 0.50 1 d P
H75A H 0.0713 0.1486 0.0817 0.054 Uiso 0.50 1 calc PR
H75B H 0.1798 0.1109 0.0674 0.054 Uiso 0.50 1 calc PR
H75C H 0.1173 0.0913 0.1048 0.054 Uiso 0.50 1 calc PR
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'
Sb Sb -0.5866 1.5461 '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
Si4 Sb1 Si1 99.18(10) . .
Si4 Sb1 Sb2 124.61(8) . .
Si1 Sb1 Sb2 100.41(8) . .
Si12 Sb2 Si9 99.12(11) . .
Si12 Sb2 Sb1 95.41(8) . .
Si9 Sb2 Sb1 127.64(8) . .
Si17 Sb3 Si20 98.93(10) . .
Si17 Sb3 Sb4 124.63(8) . .
Si20 Sb3 Sb4 99.96(8) . .
Si25 Sb4 Si28 98.81(11) . .
Si25 Sb4 Sb3 126.77(8) . .
Si28 Sb4 Sb3 96.65(8) . .
Si6 Si1 Si2 107.41(17) . .
Si6 Si1 Si5 110.07(17) . .
Si2 Si1 Si5 111.43(17) . .
Si6 Si1 Sb1 115.63(15) . .
Si2 Si1 Sb1 107.09(14) . .
Si5 Si1 Sb1 105.23(14) . .
C2 Si2 C1 105.2(6) . .
C2 Si2 Si3 111.4(4) . .
C1 Si2 Si3 108.9(4) . .
C2 Si2 Si1 113.7(4) . .
C1 Si2 Si1 115.5(4) . .
Si3 Si2 Si1 102.28(17) . .
C4 Si3 C3 106.2(6) . .
C4 Si3 Si2 111.5(5) . .
C3 Si3 Si2 107.1(4) . .
C4 Si3 Si4 114.5(5) . .
C3 Si3 Si4 110.8(4) . .
Si2 Si3 Si4 106.51(17) . .
Si8 Si4 Si3 106.08(17) . .
Si8 Si4 Si7 115.20(17) . .
Si3 Si4 Si7 109.62(17) . .
Si8 Si4 Sb1 104.59(14) . .
Si3 Si4 Sb1 100.26(14) . .
Si7 Si4 Sb1 119.39(15) . .
C5 Si5 C7 105.8(7) . .
C5 Si5 C6 107.4(6) . .
C7 Si5 C6 105.7(6) . .
C5 Si5 Si1 112.6(4) . .
C7 Si5 Si1 113.9(5) . .
C6 Si5 Si1 110.9(4) . .
C10 Si6 C8 105.7(6) . .
C10 Si6 C9 108.4(6) . .
C8 Si6 C9 108.6(6) . .
C10 Si6 Si1 110.1(4) . .
C8 Si6 Si1 116.4(4) . .
C9 Si6 Si1 107.4(5) . .
C12 Si7 C13 105.6(6) . .
C12 Si7 C11 106.8(6) . .
C13 Si7 C11 111.6(6) . .
C12 Si7 Si4 113.6(5) . .
C13 Si7 Si4 110.6(4) . .
C11 Si7 Si4 108.6(4) . .
C15 Si8 C14 106.8(7) . .
C15 Si8 C16 108.2(6) . .
C14 Si8 C16 106.9(6) . .
C15 Si8 Si4 116.7(4) . .
C14 Si8 Si4 108.7(5) . .
C16 Si8 Si4 109.1(4) . .
Si10 Si9 Si13 105.40(18) . .
Si10 Si9 Si14 110.60(18) . .
Si13 Si9 Si14 115.33(18) . .
Si10 Si9 Sb2 98.22(14) . .
Si13 Si9 Sb2 107.24(15) . .
Si14 Si9 Sb2 118.08(15) . .
C18 Si10 C17 106.6(7) . .
C18 Si10 Si11 109.9(5) . .
C17 Si10 Si11 109.3(5) . .
C18 Si10 Si9 114.0(5) . .
C17 Si10 Si9 110.2(5) . .
Si11 Si10 Si9 106.80(18) . .
C20 Si11 C19 106.9(6) . .
C20 Si11 Si10 111.8(5) . .
C19 Si11 Si10 109.0(4) . .
C20 Si11 Si12 111.6(4) . .
C19 Si11 Si12 111.9(4) . .
Si10 Si11 Si12 105.71(19) . .
Si16 Si12 Si11 110.62(17) . .
Si16 Si12 Si15 106.68(17) . .
Si11 Si12 Si15 109.38(18) . .
Si16 Si12 Sb2 100.81(14) . .
Si11 Si12 Sb2 106.38(15) . .
Si15 Si12 Sb2 122.47(15) . .
C22 Si13 C21 107.4(7) . .
C22 Si13 C24 107.0(7) . .
C21 Si13 C24 108.6(7) . .
C22 Si13 Si9 114.7(4) . .
C21 Si13 Si9 110.9(5) . .
C24 Si13 Si9 108.0(5) . .
C26 Si14 C23 111.4(6) . .
C26 Si14 C25 108.1(6) . .
C23 Si14 C25 105.4(7) . .
C26 Si14 Si9 107.8(4) . .
C23 Si14 Si9 110.9(4) . .
C25 Si14 Si9 113.3(5) . .
C28 Si15 C27 108.7(6) . .
C28 Si15 C29 108.0(6) . .
C27 Si15 C29 108.4(7) . .
C28 Si15 Si12 111.6(4) . .
C27 Si15 Si12 112.4(4) . .
C29 Si15 Si12 107.6(4) . .
C30 Si16 C32 105.9(6) . .
C30 Si16 C31 110.0(6) . .
C32 Si16 C31 107.8(7) . .
C30 Si16 Si12 108.4(4) . .
C32 Si16 Si12 112.1(4) . .
C31 Si16 Si12 112.3(5) . .
Si22 Si17 Si18 109.09(17) . .
Si22 Si17 Si21 115.31(18) . .
Si18 Si17 Si21 105.67(17) . .
Si22 Si17 Sb3 120.02(15) . .
Si18 Si17 Sb3 100.25(14) . .
Si21 Si17 Sb3 104.69(14) . .
C34 Si18 C33 106.8(6) . .
C34 Si18 Si19 112.1(4) . .
C33 Si18 Si19 106.5(5) . .
C34 Si18 Si17 114.2(5) . .
C33 Si18 Si17 110.7(4) . .
Si19 Si18 Si17 106.30(17) . .
C36 Si19 C35 105.2(6) . .
C36 Si19 Si18 108.6(4) . .
C35 Si19 Si18 111.7(4) . .
C36 Si19 Si20 115.6(4) . .
C35 Si19 Si20 113.5(4) . .
Si18 Si19 Si20 102.24(17) . .
Si23 Si20 Si19 107.84(17) . .
Si23 Si20 Si24 109.99(18) . .
Si19 Si20 Si24 111.15(17) . .
Si23 Si20 Sb3 115.60(15) . .
Si19 Si20 Sb3 107.11(14) . .
Si24 Si20 Sb3 105.14(14) . .
C37 Si21 C38 106.9(7) . .
C37 Si21 C39 108.6(6) . .
C38 Si21 C39 106.1(6) . .
C37 Si21 Si17 116.5(4) . .
C38 Si21 Si17 108.8(5) . .
C39 Si21 Si17 109.5(4) . .
C42 Si22 C41 106.5(6) . .
C42 Si22 C40 111.6(6) . .
C41 Si22 C40 104.6(6) . .
C42 Si22 Si17 108.6(4) . .
C41 Si22 Si17 113.4(5) . .
C40 Si22 Si17 112.1(4) . .
C43 Si23 C45 107.0(6) . .
C43 Si23 C44 108.6(6) . .
C45 Si23 C44 109.2(6) . .
C43 Si23 Si20 109.5(4) . .
C45 Si23 Si20 116.3(4) . .
C44 Si23 Si20 106.1(4) . .
C48 Si24 C46 106.7(7) . .
C48 Si24 C47 106.5(7) . .
C46 Si24 C47 107.2(6) . .
C48 Si24 Si20 113.1(5) . .
C46 Si24 Si20 112.4(4) . .
C47 Si24 Si20 110.7(4) . .
Si29 Si25 Si30 115.61(18) . .
Si29 Si25 Si26 110.05(18) . .
Si30 Si25 Si26 104.81(17) . .
Si29 Si25 Sb4 117.84(15) . .
Si30 Si25 Sb4 107.70(15) . .
Si26 Si25 Sb4 98.81(14) . .
C50 Si26 C49 108.3(6) . .
C50 Si26 Si27 111.5(4) . .
C49 Si26 Si27 108.8(5) . .
C50 Si26 Si25 111.7(5) . .
C49 Si26 Si25 109.8(4) . .
Si27 Si26 Si25 106.60(17) . .
C51 Si27 C52 106.2(6) . .
C51 Si27 Si26 109.9(5) . .
C52 Si27 Si26 111.2(5) . .
C51 Si27 Si28 112.0(4) . .
C52 Si27 Si28 112.4(5) . .
Si26 Si27 Si28 105.24(18) . .
Si27 Si28 Si32 112.13(18) . .
Si27 Si28 Si31 109.03(18) . .
Si32 Si28 Si31 107.15(17) . .
Si27 Si28 Sb4 107.28(15) . .
Si32 Si28 Sb4 99.44(15) . .
Si31 Si28 Sb4 121.50(15) . .
C53 Si29 C54 111.8(6) . .
C53 Si29 C55 107.8(6) . .
C54 Si29 C55 105.2(6) . .
C53 Si29 Si25 106.7(4) . .
C54 Si29 Si25 111.9(4) . .
C55 Si29 Si25 113.4(4) . .
C58 Si30 C57 108.9(7) . .
C58 Si30 C56 108.1(6) . .
C57 Si30 C56 107.2(6) . .
C58 Si30 Si25 111.1(5) . .
C57 Si30 Si25 113.1(5) . .
C56 Si30 Si25 108.2(4) . .
C61 Si31 C59 108.6(6) . .
C61 Si31 C60 108.3(6) . .
C59 Si31 C60 108.3(7) . .
C61 Si31 Si28 112.0(5) . .
C59 Si31 Si28 112.1(4) . .
C60 Si31 Si28 107.5(5) . .
C64 Si32 C62 108.6(7) . .
C64 Si32 C63 106.2(6) . .
C62 Si32 C63 109.4(6) . .
C64 Si32 Si28 111.9(4) . .
C62 Si32 Si28 112.1(5) . .
C63 Si32 Si28 108.3(4) . .
C66 C65 C68 117.8(12) . .
C66 C65 C67 122.8(13) . .
C68 C65 C67 119.3(12) . .
C70 C66 C65 122.0(13) . .
C69 C68 C65 120.8(12) . .
C68 C69 C71 120.4(12) . .
C66 C70 C71 118.7(13) . .
C69 C71 C70 120.3(12) . .
C74 C72 C73 127(2) . 2
C75 C73 C72 132(3) . 2
C75 C73 C74 111(3) . .
C72 C73 C74 116.7(19) 2 .
C72 C74 C73 116(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 Si4 2.618(3) .
Sb1 Si1 2.631(3) .
Sb1 Sb2 2.8789(16) .
Sb2 Si12 2.609(3) .
Sb2 Si9 2.619(3) .
Sb3 Si17 2.612(3) .
Sb3 Si20 2.637(3) .
Sb3 Sb4 2.8753(15) .
Sb4 Si25 2.613(3) .
Sb4 Si28 2.617(3) .
Si1 Si6 2.357(5) .
Si1 Si2 2.369(5) .
Si1 Si5 2.388(5) .
Si2 C2 1.872(12) .
Si2 C1 1.872(13) .
Si2 Si3 2.338(5) .
Si3 C4 1.861(13) .
Si3 C3 1.873(12) .
Si3 Si4 2.352(4) .
Si4 Si8 2.348(5) .
Si4 Si7 2.375(5) .
Si5 C5 1.861(12) .
Si5 C7 1.884(13) .
Si5 C6 1.893(13) .
Si6 C10 1.864(12) .
Si6 C8 1.875(12) .
Si6 C9 1.875(13) .
Si7 C12 1.846(13) .
Si7 C13 1.871(12) .
Si7 C11 1.877(13) .
Si8 C15 1.858(12) .
Si8 C14 1.873(13) .
Si8 C16 1.876(13) .
Si9 Si10 2.357(5) .
Si9 Si13 2.361(5) .
Si9 Si14 2.365(5) .
Si10 C18 1.883(13) .
Si10 C17 1.895(13) .
Si10 Si11 2.337(5) .
Si11 C20 1.889(12) .
Si11 C19 1.907(12) .
Si11 Si12 2.356(5) .
Si12 Si16 2.351(5) .
Si12 Si15 2.360(5) .
Si13 C22 1.860(14) .
Si13 C21 1.871(13) .
Si13 C24 1.899(14) .
Si14 C26 1.840(12) .
Si14 C23 1.858(13) .
Si14 C25 1.880(12) .
Si15 C28 1.839(11) .
Si15 C27 1.866(13) .
Si15 C29 1.881(13) .
Si16 C30 1.860(11) .
Si16 C32 1.868(13) .
Si16 C31 1.894(14) .
Si17 Si22 2.355(5) .
Si17 Si18 2.358(5) .
Si17 Si21 2.361(5) .
Si18 C34 1.881(13) .
Si18 C33 1.888(11) .
Si18 Si19 2.333(5) .
Si19 C36 1.877(12) .
Si19 C35 1.883(11) .
Si19 Si20 2.371(5) .
Si20 Si23 2.359(5) .
Si20 Si24 2.377(5) .
Si21 C37 1.854(13) .
Si21 C38 1.887(14) .
Si21 C39 1.891(13) .
Si22 C42 1.870(12) .
Si22 C41 1.891(12) .
Si22 C40 1.907(13) .
Si23 C43 1.860(13) .
Si23 C45 1.872(12) .
Si23 C44 1.879(13) .
Si24 C48 1.861(15) .
Si24 C46 1.873(13) .
Si24 C47 1.874(12) .
Si25 Si29 2.360(5) .
Si25 Si30 2.369(5) .
Si25 Si26 2.374(5) .
Si26 C50 1.874(13) .
Si26 C49 1.892(12) .
Si26 Si27 2.339(5) .
Si27 C51 1.877(12) .
Si27 C52 1.895(14) .
Si27 Si28 2.346(5) .
Si28 Si32 2.353(5) .
Si28 Si31 2.354(5) .
Si29 C53 1.858(13) .
Si29 C54 1.859(13) .
Si29 C55 1.873(13) .
Si30 C58 1.862(14) .
Si30 C57 1.879(13) .
Si30 C56 1.889(12) .
Si31 C61 1.854(13) .
Si31 C59 1.855(13) .
Si31 C60 1.876(13) .
Si32 C64 1.856(14) .
Si32 C62 1.862(14) .
Si32 C63 1.885(13) .
C65 C66 1.381(18) .
C65 C68 1.393(18) .
C65 C67 1.510(17) .
C66 C70 1.351(18) .
C68 C69 1.349(17) .
C69 C71 1.365(18) .
C70 C71 1.391(19) .
C72 C74 1.32(3) .
C72 C73 1.36(2) 2
C73 C75 1.28(3) .
C73 C72 1.36(2) 2
C73 C74 1.41(3) .
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
Si4 Sb1 Sb2 Si12 122.66(11) .
Si1 Sb1 Sb2 Si12 -128.44(10) .
Si4 Sb1 Sb2 Si9 16.74(14) .
Si1 Sb1 Sb2 Si9 125.64(12) .
Si17 Sb3 Sb4 Si25 15.59(13) .
Si20 Sb3 Sb4 Si25 123.82(12) .
Si17 Sb3 Sb4 Si28 121.84(12) .
Si20 Sb3 Sb4 Si28 -129.94(10) .
Si4 Sb1 Si1 Si6 119.02(16) .
Sb2 Sb1 Si1 Si6 -8.91(16) .
Si4 Sb1 Si1 Si2 -0.63(16) .
Sb2 Sb1 Si1 Si2 -128.56(13) .
Si4 Sb1 Si1 Si5 -119.31(15) .
Sb2 Sb1 Si1 Si5 112.76(13) .
Si6 Si1 Si2 C2 -32.0(5) .
Si5 Si1 Si2 C2 -152.6(5) .
Sb1 Si1 Si2 C2 92.8(5) .
Si6 Si1 Si2 C1 89.8(5) .
Si5 Si1 Si2 C1 -30.8(5) .
Sb1 Si1 Si2 C1 -145.4(5) .
Si6 Si1 Si2 Si3 -152.13(17) .
Si5 Si1 Si2 Si3 87.2(2) .
Sb1 Si1 Si2 Si3 -27.34(18) .
C2 Si2 Si3 C4 53.2(7) .
C1 Si2 Si3 C4 -62.4(7) .
Si1 Si2 Si3 C4 174.9(5) .
C2 Si2 Si3 C3 169.0(6) .
C1 Si2 Si3 C3 53.4(7) .
Si1 Si2 Si3 C3 -69.3(5) .
C2 Si2 Si3 Si4 -72.4(5) .
C1 Si2 Si3 Si4 172.0(5) .
Si1 Si2 Si3 Si4 49.4(2) .
C4 Si3 Si4 Si8 78.9(5) .
C3 Si3 Si4 Si8 -41.3(5) .
Si2 Si3 Si4 Si8 -157.44(17) .
C4 Si3 Si4 Si7 -46.1(5) .
C3 Si3 Si4 Si7 -166.2(4) .
Si2 Si3 Si4 Si7 77.6(2) .
C4 Si3 Si4 Sb1 -172.6(5) .
C3 Si3 Si4 Sb1 67.3(5) .
Si2 Si3 Si4 Sb1 -48.86(18) .
Si1 Sb1 Si4 Si8 137.73(14) .
Sb2 Sb1 Si4 Si8 -112.76(13) .
Si1 Sb1 Si4 Si3 27.98(15) .
Sb2 Sb1 Si4 Si3 137.48(11) .
Si1 Sb1 Si4 Si7 -91.60(17) .
Sb2 Sb1 Si4 Si7 17.9(2) .
Si6 Si1 Si5 C5 136.7(5) .
Si2 Si1 Si5 C5 -104.3(5) .
Sb1 Si1 Si5 C5 11.5(5) .
Si6 Si1 Si5 C7 -102.8(6) .
Si2 Si1 Si5 C7 16.3(6) .
Sb1 Si1 Si5 C7 132.0(6) .
Si6 Si1 Si5 C6 16.3(5) .
Si2 Si1 Si5 C6 135.4(4) .
Sb1 Si1 Si5 C6 -108.9(4) .
Si2 Si1 Si6 C10 61.5(5) .
Si5 Si1 Si6 C10 -177.0(5) .
Sb1 Si1 Si6 C10 -58.0(5) .
Si2 Si1 Si6 C8 -178.3(5) .
Si5 Si1 Si6 C8 -56.9(5) .
Sb1 Si1 Si6 C8 62.2(5) .
Si2 Si1 Si6 C9 -56.3(5) .
Si5 Si1 Si6 C9 65.2(5) .
Sb1 Si1 Si6 C9 -175.8(5) .
Si8 Si4 Si7 C12 -101.3(5) .
Si3 Si4 Si7 C12 18.3(6) .
Sb1 Si4 Si7 C12 133.0(5) .
Si8 Si4 Si7 C13 17.3(5) .
Si3 Si4 Si7 C13 136.8(4) .
Sb1 Si4 Si7 C13 -108.5(4) .
Si8 Si4 Si7 C11 140.1(5) .
Si3 Si4 Si7 C11 -100.4(5) .
Sb1 Si4 Si7 C11 14.3(5) .
Si3 Si4 Si8 C15 -164.6(5) .
Si7 Si4 Si8 C15 -43.2(5) .
Sb1 Si4 Si8 C15 89.9(5) .
Si3 Si4 Si8 C14 -43.9(6) .
Si7 Si4 Si8 C14 77.6(6) .
Sb1 Si4 Si8 C14 -149.3(6) .
Si3 Si4 Si8 C16 72.4(4) .
Si7 Si4 Si8 C16 -166.2(4) .
Sb1 Si4 Si8 C16 -33.1(4) .
Si12 Sb2 Si9 Si10 38.24(15) .
Sb1 Sb2 Si9 Si10 142.40(11) .
Si12 Sb2 Si9 Si13 147.25(15) .
Sb1 Sb2 Si9 Si13 -108.60(14) .
Si12 Sb2 Si9 Si14 -80.44(19) .
Sb1 Sb2 Si9 Si14 23.7(2) .
Si13 Si9 Si10 C18 78.2(6) .
Si14 Si9 Si10 C18 -47.1(6) .
Sb2 Si9 Si10 C18 -171.3(5) .
Si13 Si9 Si10 C17 -41.6(5) .
Si14 Si9 Si10 C17 -166.8(5) .
Sb2 Si9 Si10 C17 68.9(5) .
Si13 Si9 Si10 Si11 -160.17(17) .
Si14 Si9 Si10 Si11 74.6(2) .
Sb2 Si9 Si10 Si11 -49.66(18) .
C18 Si10 Si11 C20 -73.6(7) .
C17 Si10 Si11 C20 43.0(7) .
Si9 Si10 Si11 C20 162.2(5) .
C18 Si10 Si11 C19 44.3(7) .
C17 Si10 Si11 C19 161.0(7) .
Si9 Si10 Si11 C19 -79.8(5) .
C18 Si10 Si11 Si12 164.8(5) .
C17 Si10 Si11 Si12 -78.5(5) .
Si9 Si10 Si11 Si12 40.6(2) .
C20 Si11 Si12 Si16 -25.1(6) .
C19 Si11 Si12 Si16 -144.8(5) .
Si10 Si11 Si12 Si16 96.7(2) .
C20 Si11 Si12 Si15 92.2(6) .
C19 Si11 Si12 Si15 -27.6(5) .
Si10 Si11 Si12 Si15 -146.09(18) .
C20 Si11 Si12 Sb2 -133.7(5) .
C19 Si11 Si12 Sb2 106.6(5) .
Si10 Si11 Si12 Sb2 -11.9(2) .
Si9 Sb2 Si12 Si16 -132.09(14) .
Sb1 Sb2 Si12 Si16 98.37(13) .
Si9 Sb2 Si12 Si11 -16.63(16) .
Sb1 Sb2 Si12 Si11 -146.16(13) .
Si9 Sb2 Si12 Si15 110.02(18) .
Sb1 Sb2 Si12 Si15 -19.51(17) .
Si10 Si9 Si13 C22 -170.7(5) .
Si14 Si9 Si13 C22 -48.4(6) .
Sb2 Si9 Si13 C22 85.4(5) .
Si10 Si9 Si13 C21 67.4(5) .
Si14 Si9 Si13 C21 -170.3(5) .
Sb2 Si9 Si13 C21 -36.5(5) .
Si10 Si9 Si13 C24 -51.5(6) .
Si14 Si9 Si13 C24 70.8(6) .
Sb2 Si9 Si13 C24 -155.4(6) .
Si10 Si9 Si14 C26 -99.9(5) .
Si13 Si9 Si14 C26 140.6(5) .
Sb2 Si9 Si14 C26 12.0(5) .
Si10 Si9 Si14 C23 137.9(5) .
Si13 Si9 Si14 C23 18.5(5) .
Sb2 Si9 Si14 C23 -110.1(5) .
Si10 Si9 Si14 C25 19.7(5) .
Si13 Si9 Si14 C25 -99.8(5) .
Sb2 Si9 Si14 C25 131.6(5) .
Si16 Si12 Si15 C28 -45.0(5) .
Si11 Si12 Si15 C28 -164.7(5) .
Sb2 Si12 Si15 C28 70.0(5) .
Si16 Si12 Si15 C27 -167.5(5) .
Si11 Si12 Si15 C27 72.8(5) .
Sb2 Si12 Si15 C27 -52.5(5) .
Si16 Si12 Si15 C29 73.3(5) .
Si11 Si12 Si15 C29 -46.4(5) .
Sb2 Si12 Si15 C29 -171.7(5) .
Si11 Si12 Si16 C30 -168.2(4) .
Si15 Si12 Si16 C30 72.9(4) .
Sb2 Si12 Si16 C30 -56.0(4) .
Si11 Si12 Si16 C32 -51.7(5) .
Si15 Si12 Si16 C32 -170.6(5) .
Sb2 Si12 Si16 C32 60.6(5) .
Si11 Si12 Si16 C31 69.9(6) .
Si15 Si12 Si16 C31 -48.9(6) .
Sb2 Si12 Si16 C31 -177.8(5) .
Si20 Sb3 Si17 Si22 -90.49(18) .
Sb4 Sb3 Si17 Si22 18.2(2) .
Si20 Sb3 Si17 Si18 28.73(15) .
Sb4 Sb3 Si17 Si18 137.47(11) .
Si20 Sb3 Si17 Si21 138.07(15) .
Sb4 Sb3 Si17 Si21 -113.19(13) .
Si22 Si17 Si18 C34 -46.9(5) .
Si21 Si17 Si18 C34 77.7(5) .
Sb3 Si17 Si18 C34 -173.8(4) .
Si22 Si17 Si18 C33 -167.5(5) .
Si21 Si17 Si18 C33 -43.0(5) .
Sb3 Si17 Si18 C33 65.6(5) .
Si22 Si17 Si18 Si19 77.3(2) .
Si21 Si17 Si18 Si19 -158.18(16) .
Sb3 Si17 Si18 Si19 -49.62(17) .
C34 Si18 Si19 C36 -62.3(6) .
C33 Si18 Si19 C36 54.2(6) .
Si17 Si18 Si19 C36 172.3(4) .
C34 Si18 Si19 C35 53.3(6) .
C33 Si18 Si19 C35 169.8(6) .
Si17 Si18 Si19 C35 -72.1(4) .
C34 Si18 Si19 Si20 175.0(5) .
C33 Si18 Si19 Si20 -68.5(5) .
Si17 Si18 Si19 Si20 49.5(2) .
C36 Si19 Si20 Si23 90.1(5) .
C35 Si19 Si20 Si23 -31.6(5) .
Si18 Si19 Si20 Si23 -152.08(17) .
C36 Si19 Si20 Si24 -30.6(5) .
C35 Si19 Si20 Si24 -152.3(5) .
Si18 Si19 Si20 Si24 87.3(2) .
C36 Si19 Si20 Sb3 -144.9(5) .
C35 Si19 Si20 Sb3 93.4(5) .
Si18 Si19 Si20 Sb3 -27.05(18) .
Si17 Sb3 Si20 Si23 118.84(16) .
Sb4 Sb3 Si20 Si23 -8.87(16) .
Si17 Sb3 Si20 Si19 -1.35(16) .
Sb4 Sb3 Si20 Si19 -129.06(13) .
Si17 Sb3 Si20 Si24 -119.67(15) .
Sb4 Sb3 Si20 Si24 112.62(14) .
Si22 Si17 Si21 C37 -44.5(5) .
Si18 Si17 Si21 C37 -165.1(5) .
Sb3 Si17 Si21 C37 89.6(5) .
Si22 Si17 Si21 C38 76.3(6) .
Si18 Si17 Si21 C38 -44.3(6) .
Sb3 Si17 Si21 C38 -149.6(5) .
Si22 Si17 Si21 C39 -168.2(4) .
Si18 Si17 Si21 C39 71.3(5) .
Sb3 Si17 Si21 C39 -34.0(5) .
Si18 Si17 Si22 C42 -99.4(5) .
Si21 Si17 Si22 C42 142.0(5) .
Sb3 Si17 Si22 C42 15.3(5) .
Si18 Si17 Si22 C41 18.8(5) .
Si21 Si17 Si22 C41 -99.9(5) .
Sb3 Si17 Si22 C41 133.5(5) .
Si18 Si17 Si22 C40 136.9(4) .
Si21 Si17 Si22 C40 18.2(5) .
Sb3 Si17 Si22 C40 -108.4(4) .
Si19 Si20 Si23 C43 61.8(5) .
Si24 Si20 Si23 C43 -176.8(5) .
Sb3 Si20 Si23 C43 -58.0(5) .
Si19 Si20 Si23 C45 -176.8(5) .
Si24 Si20 Si23 C45 -55.4(5) .
Sb3 Si20 Si23 C45 63.4(5) .
Si19 Si20 Si23 C44 -55.2(4) .
Si24 Si20 Si23 C44 66.2(4) .
Sb3 Si20 Si23 C44 -175.0(4) .
Si23 Si20 Si24 C48 -103.7(6) .
Si19 Si20 Si24 C48 15.6(6) .
Sb3 Si20 Si24 C48 131.2(6) .
Si23 Si20 Si24 C46 135.5(5) .
Si19 Si20 Si24 C46 -105.2(5) .
Sb3 Si20 Si24 C46 10.4(5) .
Si23 Si20 Si24 C47 15.7(5) .
Si19 Si20 Si24 C47 135.0(4) .
Sb3 Si20 Si24 C47 -109.4(4) .
Si28 Sb4 Si25 Si29 -81.71(18) .
Sb3 Sb4 Si25 Si29 23.5(2) .
Si28 Sb4 Si25 Si30 145.32(15) .
Sb3 Sb4 Si25 Si30 -109.48(14) .
Si28 Sb4 Si25 Si26 36.60(15) .
Sb3 Sb4 Si25 Si26 141.80(11) .
Si29 Si25 Si26 C50 -47.3(5) .
Si30 Si25 Si26 C50 77.6(5) .
Sb4 Si25 Si26 C50 -171.4(4) .
Si29 Si25 Si26 C49 -167.6(5) .
Si30 Si25 Si26 C49 -42.6(5) .
Sb4 Si25 Si26 C49 68.4(5) .
Si29 Si25 Si26 Si27 74.7(2) .
Si30 Si25 Si26 Si27 -160.37(18) .
Sb4 Si25 Si26 Si27 -49.32(18) .
C50 Si26 Si27 C51 42.7(7) .
C49 Si26 Si27 C51 162.1(6) .
Si25 Si26 Si27 C51 -79.5(5) .
C50 Si26 Si27 C52 -74.6(7) .
C49 Si26 Si27 C52 44.9(7) .
Si25 Si26 Si27 C52 163.2(5) .
C50 Si26 Si27 Si28 163.5(5) .
C49 Si26 Si27 Si28 -77.0(5) .
Si25 Si26 Si27 Si28 41.3(2) .
C51 Si27 Si28 Si32 -146.4(5) .
C52 Si27 Si28 Si32 -26.9(5) .
Si26 Si27 Si28 Si32 94.2(2) .
C51 Si27 Si28 Si31 -27.9(5) .
C52 Si27 Si28 Si31 91.6(5) .
Si26 Si27 Si28 Si31 -147.29(18) .
C51 Si27 Si28 Sb4 105.5(5) .
C52 Si27 Si28 Sb4 -135.1(5) .
Si26 Si27 Si28 Sb4 -14.0(2) .
Si25 Sb4 Si28 Si27 -14.52(16) .
Sb3 Sb4 Si28 Si27 -143.42(14) .
Si25 Sb4 Si28 Si32 -131.37(15) .
Sb3 Sb4 Si28 Si32 99.73(13) .
Si25 Sb4 Si28 Si31 111.73(18) .
Sb3 Sb4 Si28 Si31 -17.18(18) .
Si30 Si25 Si29 C53 141.4(5) .
Si26 Si25 Si29 C53 -100.1(5) .
Sb4 Si25 Si29 C53 12.1(5) .
Si30 Si25 Si29 C54 18.8(5) .
Si26 Si25 Si29 C54 137.3(5) .
Sb4 Si25 Si29 C54 -110.5(5) .
Si30 Si25 Si29 C55 -100.0(5) .
Si26 Si25 Si29 C55 18.5(5) .
Sb4 Si25 Si29 C55 130.6(5) .
Si29 Si25 Si30 C58 -172.6(5) .
Si26 Si25 Si30 C58 66.1(5) .
Sb4 Si25 Si30 C58 -38.4(5) .
Si29 Si25 Si30 C57 -49.7(6) .
Si26 Si25 Si30 C57 -171.0(5) .
Sb4 Si25 Si30 C57 84.5(5) .
Si29 Si25 Si30 C56 68.9(5) .
Si26 Si25 Si30 C56 -52.4(4) .
Sb4 Si25 Si30 C56 -156.9(4) .
Si27 Si28 Si31 C61 -164.4(5) .
Si32 Si28 Si31 C61 -42.9(5) .
Sb4 Si28 Si31 C61 70.1(5) .
Si27 Si28 Si31 C59 73.2(5) .
Si32 Si28 Si31 C59 -165.2(5) .
Sb4 Si28 Si31 C59 -52.2(5) .
Si27 Si28 Si31 C60 -45.6(5) .
Si32 Si28 Si31 C60 76.0(5) .
Sb4 Si28 Si31 C60 -171.1(5) .
Si27 Si28 Si32 C64 -53.6(6) .
Si31 Si28 Si32 C64 -173.2(5) .
Sb4 Si28 Si32 C64 59.5(6) .
Si27 Si28 Si32 C62 68.7(6) .
Si31 Si28 Si32 C62 -50.9(6) .
Sb4 Si28 Si32 C62 -178.2(6) .
Si27 Si28 Si32 C63 -170.4(4) .
Si31 Si28 Si32 C63 70.0(4) .
Sb4 Si28 Si32 C63 -57.3(4) .
C68 C65 C66 C70 1(2) .
C67 C65 C66 C70 179.7(13) .
C66 C65 C68 C69 -0.8(19) .
C67 C65 C68 C69 -179.8(12) .
C65 C68 C69 C71 0.2(19) .
C65 C66 C70 C71 0(2) .
C68 C69 C71 C70 0(2) .
C66 C70 C71 C69 0(2) .
C73 C72 C74 C73 -1(3) 2
C75 C73 C74 C72 179.7(19) .
C72 C73 C74 C72 0(3) 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.108 0.859 0.386 23 5 ' '
2 0.500 0.500 0.000 310 167 ' '
3 0.213 0.639 0.615 22 6 ' '
4 0.223 0.720 0.166 9 1 ' '
5 0.261 0.865 0.972 14 4 ' '
6 0.308 0.049 0.428 13 3 ' '
7 0.365 0.448 0.569 10 2 ' '
8 0.495 0.778 0.833 9 2 ' '
9 0.504 0.222 0.167 9 2 ' '
10 0.635 0.552 0.431 10 3 ' '
11 0.691 0.950 0.572 13 3 ' '
12 0.739 0.135 0.028 14 3 ' '
13 0.787 0.361 0.385 22 6 ' '
14 0.777 0.280 0.834 8 3 ' '
15 0.892 0.141 0.614 23 7 ' '
