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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/99/4309977.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_4309977
loop_
_publ_author_name
'Nobuhiro Takeda'
'Daisuke Shimizu'
'Norihiro Tokitoh'
_publ_section_title
;
Synthesis and Structure of a Distorted Octahedral Palladium(II) Complex
Coordinated with a Tetrathioether Ligand Tethered with Bulky Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8561
_journal_page_last               8568
_journal_paper_doi               10.1021/ic050944v
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C72 H130 S4 Si12, C H Cl3'
_chemical_formula_sum            'C73 H131 Cl3 S4 Si12'
_chemical_formula_weight         1580.45
_chemical_name_common            S4ligand
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.613(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.0803(6)
_cell_length_b                   16.5775(7)
_cell_length_c                   19.9887(9)
_cell_measurement_reflns_used    10381
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.78
_cell_volume                     4665.4(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9888
_exptl_absorpt_correction_T_min  0.8637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         14849
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1054P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                11080
_reflns_number_total             14849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050944vsi20050610_115507_2.cif
_cod_data_source_block           s4ligand
_cod_database_code               4309977
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.80765(10) 0.81247(8) 0.10790(7) 0.0235(3) Uani 1 1 d . . .
C1 C 0.7682(4) 0.7774(3) 0.0288(3) 0.0229(12) Uani 1 1 d . . .
C2 C 0.6739(4) 0.7471(3) 0.0208(3) 0.0232(13) Uani 1 1 d . . .
C3 C 0.6451(4) 0.7177(3) -0.0411(3) 0.0224(12) Uani 1 1 d . . .
H1 H 0.5824 0.6973 -0.0466 0.027 Uiso 1 1 calc R . .
C4 C 0.7065(4) 0.7173(4) -0.0956(3) 0.0247(13) Uani 1 1 d . . .
C5 C 0.7974(4) 0.7447(4) -0.0865(3) 0.0256(13) Uani 1 1 d . . .
H2 H 0.8390 0.7431 -0.1236 0.031 Uiso 1 1 calc R . .
C6 C 0.8330(4) 0.7752(3) -0.0254(3) 0.0242(13) Uani 1 1 d . . .
C7 C 0.6052(4) 0.7467(3) 0.0789(3) 0.0241(13) Uani 1 1 d . . .
H3 H 0.6342 0.7864 0.1108 0.029 Uiso 1 1 calc R . .
C8 C 0.6722(4) 0.6867(4) -0.1637(3) 0.0342(15) Uani 1 1 d . . .
H4 H 0.7304 0.6886 -0.1919 0.041 Uiso 1 1 calc R . .
C9 C 0.9347(4) 0.8022(4) -0.0195(3) 0.0276(13) Uani 1 1 d . . .
H5 H 0.9376 0.8329 0.0236 0.033 Uiso 1 1 calc R . .
Si1 Si 0.60913(12) 0.64819(11) 0.12815(9) 0.0355(4) Uani 1 1 d . . .
Si2 Si 0.48446(11) 0.79122(11) 0.06075(8) 0.0290(4) Uani 1 1 d . . .
Si3 Si 0.64010(12) 0.57615(12) -0.16227(9) 0.0389(5) Uani 1 1 d . . .
Si4 Si 0.58924(13) 0.76230(13) -0.20526(9) 0.0418(5) Uani 1 1 d . . .
Si5 Si 1.01423(11) 0.71188(10) -0.00456(9) 0.0289(4) Uani 1 1 d . . .
Si6 Si 0.97634(12) 0.87723(11) -0.08486(9) 0.0312(4) Uani 1 1 d . . .
C10 C 0.7215(5) 0.5932(4) 0.1123(4) 0.0426(17) Uani 1 1 d . . .
H6 H 0.7257 0.5803 0.0646 0.064 Uiso 1 1 calc R . .
H7 H 0.7226 0.5431 0.1384 0.064 Uiso 1 1 calc R . .
H8 H 0.7756 0.6270 0.1256 0.064 Uiso 1 1 calc R . .
C11 C 0.6057(7) 0.6739(6) 0.2194(4) 0.074(3) Uani 1 1 d . . .
H9 H 0.6506 0.7177 0.2288 0.111 Uiso 1 1 calc R . .
H10 H 0.6232 0.6264 0.2459 0.111 Uiso 1 1 calc R . .
H11 H 0.5414 0.6912 0.2311 0.111 Uiso 1 1 calc R . .
C12 C 0.5095(6) 0.5767(5) 0.1070(5) 0.073(3) Uani 1 1 d . . .
H12 H 0.5213 0.5247 0.1288 0.110 Uiso 1 1 calc R . .
H13 H 0.5061 0.5691 0.0584 0.110 Uiso 1 1 calc R . .
H14 H 0.4494 0.5992 0.1228 0.110 Uiso 1 1 calc R . .
C13 C 0.4286(4) 0.8142(4) 0.1440(3) 0.0397(17) Uani 1 1 d . . .
H15 H 0.4224 0.7643 0.1698 0.060 Uiso 1 1 calc R . .
H16 H 0.3656 0.8380 0.1367 0.060 Uiso 1 1 calc R . .
H17 H 0.4687 0.8524 0.1689 0.060 Uiso 1 1 calc R . .
C14 C 0.4002(4) 0.7253(4) 0.0138(4) 0.0427(17) Uani 1 1 d . . .
H18 H 0.3737 0.6850 0.0442 0.064 Uiso 1 1 calc R . .
H19 H 0.4338 0.6980 -0.0224 0.064 Uiso 1 1 calc R . .
H20 H 0.3486 0.7582 -0.0050 0.064 Uiso 1 1 calc R . .
C15 C 0.4976(5) 0.8864(4) 0.0112(3) 0.0390(16) Uani 1 1 d . . .
H21 H 0.4351 0.9113 0.0044 0.059 Uiso 1 1 calc R . .
H22 H 0.5254 0.8738 -0.0324 0.059 Uiso 1 1 calc R . .
H23 H 0.5392 0.9239 0.0355 0.059 Uiso 1 1 calc R . .
C16 C 0.7119(6) 0.5257(5) -0.0954(5) 0.068(3) Uani 1 1 d . . .
H24 H 0.7026 0.4672 -0.0980 0.103 Uiso 1 1 calc R . .
H25 H 0.6916 0.5451 -0.0515 0.103 Uiso 1 1 calc R . .
H26 H 0.7793 0.5383 -0.1014 0.103 Uiso 1 1 calc R . .
C17 C 0.5138(5) 0.5563(5) -0.1439(4) 0.0470(18) Uani 1 1 d . . .
H27 H 0.4977 0.5805 -0.1007 0.070 Uiso 1 1 calc R . .
H28 H 0.5031 0.4979 -0.1419 0.070 Uiso 1 1 calc R . .
H29 H 0.4737 0.5798 -0.1792 0.070 Uiso 1 1 calc R . .
C18 C 0.6700(7) 0.5294(7) -0.2445(5) 0.099(4) Uani 1 1 d . . .
H30 H 0.6326 0.5553 -0.2801 0.148 Uiso 1 1 calc R . .
H31 H 0.6552 0.4717 -0.2433 0.148 Uiso 1 1 calc R . .
H32 H 0.7378 0.5368 -0.2532 0.148 Uiso 1 1 calc R . .
C19 C 0.4650(5) 0.7604(4) -0.1771(4) 0.0465(18) Uani 1 1 d . . .
H33 H 0.4353 0.7095 -0.1909 0.070 Uiso 1 1 calc R . .
H34 H 0.4303 0.8056 -0.1973 0.070 Uiso 1 1 calc R . .
H35 H 0.4636 0.7650 -0.1283 0.070 Uiso 1 1 calc R . .
C20 C 0.5907(6) 0.7444(7) -0.2977(4) 0.071(3) Uani 1 1 d . . .
H36 H 0.5462 0.7815 -0.3198 0.107 Uiso 1 1 calc R . .
H37 H 0.5716 0.6887 -0.3071 0.107 Uiso 1 1 calc R . .
H38 H 0.6549 0.7537 -0.3145 0.107 Uiso 1 1 calc R . .
C21 C 0.6345(6) 0.8660(5) -0.1860(4) 0.059(2) Uani 1 1 d . . .
H39 H 0.6314 0.8756 -0.1377 0.088 Uiso 1 1 calc R . .
H40 H 0.5953 0.9060 -0.2096 0.088 Uiso 1 1 calc R . .
H41 H 0.7005 0.8707 -0.2006 0.088 Uiso 1 1 calc R . .
C22 C 1.1415(4) 0.7420(4) -0.0014(3) 0.0385(16) Uani 1 1 d . . .
H42 H 1.1616 0.7588 -0.0461 0.058 Uiso 1 1 calc R . .
H43 H 1.1801 0.6961 0.0135 0.058 Uiso 1 1 calc R . .
H44 H 1.1497 0.7869 0.0300 0.058 Uiso 1 1 calc R . .
C23 C 0.9875(5) 0.6665(4) 0.0789(3) 0.0398(16) Uani 1 1 d . . .
H45 H 1.0305 0.6211 0.0874 0.060 Uiso 1 1 calc R . .
H46 H 0.9217 0.6474 0.0791 0.060 Uiso 1 1 calc R . .
H47 H 0.9964 0.7074 0.1139 0.060 Uiso 1 1 calc R . .
C24 C 0.9978(4) 0.6326(4) -0.0697(3) 0.0399(17) Uani 1 1 d . . .
H48 H 1.0431 0.5887 -0.0616 0.060 Uiso 1 1 calc R . .
H49 H 1.0087 0.6560 -0.1140 0.060 Uiso 1 1 calc R . .
H50 H 0.9329 0.6115 -0.0677 0.060 Uiso 1 1 calc R . .
C25 C 0.8789(5) 0.9471(4) -0.1108(4) 0.0437(17) Uani 1 1 d . . .
H51 H 0.8239 0.9156 -0.1262 0.065 Uiso 1 1 calc R . .
H52 H 0.9009 0.9817 -0.1472 0.065 Uiso 1 1 calc R . .
H53 H 0.8607 0.9805 -0.0726 0.065 Uiso 1 1 calc R . .
C26 C 1.0225(5) 0.8269(4) -0.1621(3) 0.0459(18) Uani 1 1 d . . .
H54 H 1.0471 0.8679 -0.1927 0.069 Uiso 1 1 calc R . .
H55 H 0.9710 0.7971 -0.1842 0.069 Uiso 1 1 calc R . .
H56 H 1.0737 0.7895 -0.1497 0.069 Uiso 1 1 calc R . .
C27 C 1.0743(4) 0.9392(4) -0.0474(3) 0.0379(16) Uani 1 1 d . . .
H57 H 1.0925 0.9816 -0.0789 0.057 Uiso 1 1 calc R . .
H58 H 1.1292 0.9045 -0.0379 0.057 Uiso 1 1 calc R . .
H59 H 1.0525 0.9638 -0.0057 0.057 Uiso 1 1 calc R . .
C28 C 0.7809(4) 0.9163(3) 0.1029(3) 0.0214(12) Uani 1 1 d . . .
C29 C 0.7427(4) 0.9527(3) 0.0458(3) 0.0233(13) Uani 1 1 d . . .
H60 H 0.7310 0.9212 0.0069 0.028 Uiso 1 1 calc R . .
C30 C 0.7217(4) 1.0343(4) 0.0452(3) 0.0286(14) Uani 1 1 d . . .
H61 H 0.6958 1.0582 0.0059 0.034 Uiso 1 1 calc R . .
C31 C 0.7382(4) 1.0814(4) 0.1016(3) 0.0291(14) Uani 1 1 d . . .
H62 H 0.7216 1.1369 0.1015 0.035 Uiso 1 1 calc R . .
C32 C 0.7781(4) 1.0474(3) 0.1570(3) 0.0243(13) Uani 1 1 d . . .
H63 H 0.7913 1.0802 0.1950 0.029 Uiso 1 1 calc R . .
C33 C 0.8002(4) 0.9658(4) 0.1594(3) 0.0248(13) Uani 1 1 d . . .
C34 C 0.9571(4) 0.8865(4) 0.2146(3) 0.0267(13) Uani 1 1 d . . .
C35 C 1.0104(4) 0.9188(4) 0.1626(3) 0.0347(15) Uani 1 1 d . . .
H64 H 0.9859 0.9624 0.1368 0.042 Uiso 1 1 calc R . .
C36 C 1.0983(4) 0.8874(4) 0.1487(3) 0.0383(16) Uani 1 1 d . . .
H65 H 1.1336 0.9089 0.1127 0.046 Uiso 1 1 calc R . .
C37 C 1.1359(4) 0.8254(4) 0.1862(3) 0.0412(17) Uani 1 1 d . . .
H66 H 1.1968 0.8042 0.1762 0.049 Uiso 1 1 calc R . .
C38 C 1.0844(4) 0.7946(4) 0.2385(3) 0.0384(16) Uani 1 1 d . . .
H67 H 1.1108 0.7524 0.2649 0.046 Uiso 1 1 calc R . .
C39 C 0.9954(4) 0.8238(4) 0.2534(3) 0.0337(15) Uani 1 1 d . . .
C40 C 0.9477(4) 0.6821(4) 0.3147(3) 0.0352(15) Uani 1 1 d . . .
C41 C 0.9089(5) 0.6417(5) 0.2590(3) 0.0473(19) Uani 1 1 d . . .
H68 H 0.8735 0.6708 0.2262 0.057 Uiso 1 1 calc R . .
C42 C 0.9222(5) 0.5593(5) 0.2520(4) 0.053(2) Uani 1 1 d . . .
H69 H 0.8973 0.5318 0.2140 0.063 Uiso 1 1 calc R . .
C43 C 0.9718(5) 0.5179(5) 0.3004(3) 0.0436(17) Uani 1 1 d . . .
H70 H 0.9803 0.4613 0.2961 0.052 Uiso 1 1 calc R . .
C44 C 1.0100(4) 0.5577(4) 0.3559(3) 0.0354(15) Uani 1 1 d . . .
H71 H 1.0442 0.5282 0.3890 0.042 Uiso 1 1 calc R . .
C45 C 0.9979(4) 0.6415(4) 0.3629(3) 0.0314(15) Uani 1 1 d . . .
S2 S 0.84229(11) 0.92290(9) 0.23493(7) 0.0284(3) Uani 1 1 d . . .
S3 S 0.92850(13) 0.78734(12) 0.32163(8) 0.0470(5) Uani 1 1 d . . .
S4 S 1.04888(10) 0.69663(9) 0.43015(7) 0.0290(4) Uani 1 1 d . . .
C46 C 1.1138(4) 0.6225(3) 0.4748(3) 0.0206(12) Uani 1 1 d . . .
C47 C 1.2054(4) 0.5978(3) 0.4529(3) 0.0246(13) Uani 1 1 d . . .
C48 C 1.2554(4) 0.5417(3) 0.4907(3) 0.0222(12) Uani 1 1 d . . .
H72 H 1.3164 0.5254 0.4761 0.027 Uiso 1 1 calc R . .
C49 C 1.2200(4) 0.5085(4) 0.5489(3) 0.0241(13) Uani 1 1 d . . .
C50 C 1.1321(4) 0.5337(3) 0.5706(3) 0.0240(13) Uani 1 1 d . . .
H73 H 1.1074 0.5112 0.6105 0.029 Uiso 1 1 calc R . .
C51 C 1.0779(4) 0.5914(3) 0.5359(3) 0.0240(13) Uani 1 1 d . . .
C52 C 1.2483(4) 0.6321(4) 0.3895(3) 0.0254(13) Uani 1 1 d . . .
H74 H 1.1938 0.6590 0.3660 0.030 Uiso 1 1 calc R . .
C53 C 1.2756(4) 0.4454(4) 0.5889(3) 0.0247(13) Uani 1 1 d . . .
H75 H 1.2322 0.4322 0.6267 0.030 Uiso 1 1 calc R . .
C54 C 0.9823(4) 0.6187(4) 0.5632(3) 0.0242(13) Uani 1 1 d . . .
H76 H 0.9560 0.6555 0.5279 0.029 Uiso 1 1 calc R . .
Si7 Si 1.33247(13) 0.71760(11) 0.41099(9) 0.0348(4) Uani 1 1 d . . .
Si8 Si 1.29304(12) 0.55504(11) 0.32678(8) 0.0320(4) Uani 1 1 d . . .
Si9 Si 1.38399(11) 0.48833(11) 0.63253(8) 0.0305(4) Uani 1 1 d . . .
Si10 Si 1.28466(12) 0.34634(10) 0.54199(8) 0.0293(4) Uani 1 1 d . . .
Si11 Si 0.99840(11) 0.68550(10) 0.63924(8) 0.0284(4) Uani 1 1 d . . .
Si12 Si 0.89163(11) 0.53409(10) 0.56915(9) 0.0297(4) Uani 1 1 d . . .
C55 C 1.4335(5) 0.6843(5) 0.4653(4) 0.0510(19) Uani 1 1 d . . .
H77 H 1.4735 0.7309 0.4765 0.077 Uiso 1 1 calc R . .
H78 H 1.4712 0.6440 0.4415 0.077 Uiso 1 1 calc R . .
H79 H 1.4088 0.6605 0.5065 0.077 Uiso 1 1 calc R . .
C56 C 1.2656(5) 0.7970(4) 0.4570(4) 0.0490(19) Uani 1 1 d . . .
H80 H 1.2122 0.8158 0.4293 0.073 Uiso 1 1 calc R . .
H81 H 1.3080 0.8424 0.4671 0.073 Uiso 1 1 calc R . .
H82 H 1.2414 0.7744 0.4988 0.073 Uiso 1 1 calc R . .
C57 C 1.3780(6) 0.7652(4) 0.3326(4) 0.0490(19) Uani 1 1 d . . .
H83 H 1.4104 0.8159 0.3438 0.073 Uiso 1 1 calc R . .
H84 H 1.3248 0.7762 0.3020 0.073 Uiso 1 1 calc R . .
H85 H 1.4228 0.7285 0.3111 0.073 Uiso 1 1 calc R . .
C58 C 1.2713(5) 0.5964(5) 0.2409(3) 0.0473(18) Uani 1 1 d . . .
H86 H 1.2043 0.6113 0.2359 0.071 Uiso 1 1 calc R . .
H87 H 1.2873 0.5553 0.2075 0.071 Uiso 1 1 calc R . .
H88 H 1.3111 0.6442 0.2342 0.071 Uiso 1 1 calc R . .
C59 C 1.4226(5) 0.5335(4) 0.3380(4) 0.0460(18) Uani 1 1 d . . .
H89 H 1.4417 0.4914 0.3064 0.069 Uiso 1 1 calc R . .
H90 H 1.4348 0.5151 0.3839 0.069 Uiso 1 1 calc R . .
H91 H 1.4591 0.5827 0.3295 0.069 Uiso 1 1 calc R . .
C60 C 1.2263(5) 0.4587(4) 0.3327(3) 0.0372(16) Uani 1 1 d . . .
H92 H 1.2081 0.4494 0.3792 0.056 Uiso 1 1 calc R . .
H93 H 1.2666 0.4142 0.3175 0.056 Uiso 1 1 calc R . .
H94 H 1.1691 0.4616 0.3044 0.056 Uiso 1 1 calc R . .
C61 C 1.4923(4) 0.4900(5) 0.5782(3) 0.0428(17) Uani 1 1 d . . .
H95 H 1.5410 0.5245 0.5989 0.064 Uiso 1 1 calc R . .
H96 H 1.4752 0.5114 0.5340 0.064 Uiso 1 1 calc R . .
H97 H 1.5171 0.4351 0.5735 0.064 Uiso 1 1 calc R . .
C62 C 1.4136(5) 0.4268(5) 0.7080(3) 0.0416(17) Uani 1 1 d . . .
H98 H 1.3622 0.4313 0.7404 0.062 Uiso 1 1 calc R . .
H99 H 1.4729 0.4466 0.7282 0.062 Uiso 1 1 calc R . .
H100 H 1.4214 0.3702 0.6950 0.062 Uiso 1 1 calc R . .
C63 C 1.3553(5) 0.5933(4) 0.6615(3) 0.0426(17) Uani 1 1 d . . .
H101 H 1.4104 0.6160 0.6852 0.064 Uiso 1 1 calc R . .
H102 H 1.3010 0.5915 0.6918 0.064 Uiso 1 1 calc R . .
H103 H 1.3395 0.6271 0.6228 0.064 Uiso 1 1 calc R . .
C64 C 1.1652(5) 0.3234(4) 0.5048(3) 0.0377(16) Uani 1 1 d . . .
H104 H 1.1166 0.3292 0.5392 0.057 Uiso 1 1 calc R . .
H105 H 1.1646 0.2681 0.4876 0.057 Uiso 1 1 calc R . .
H106 H 1.1518 0.3611 0.4681 0.057 Uiso 1 1 calc R . .
C65 C 1.3721(5) 0.3474(4) 0.4724(3) 0.0386(16) Uani 1 1 d . . .
H107 H 1.3785 0.2928 0.4541 0.058 Uiso 1 1 calc R . .
H108 H 1.4339 0.3658 0.4895 0.058 Uiso 1 1 calc R . .
H109 H 1.3498 0.3840 0.4371 0.058 Uiso 1 1 calc R . .
C66 C 1.3204(5) 0.2640(4) 0.6012(3) 0.0363(15) Uani 1 1 d . . .
H110 H 1.2765 0.2628 0.6389 0.054 Uiso 1 1 calc R . .
H111 H 1.3850 0.2740 0.6179 0.054 Uiso 1 1 calc R . .
H112 H 1.3184 0.2120 0.5779 0.054 Uiso 1 1 calc R . .
C67 C 1.0642(5) 0.6377(4) 0.7093(3) 0.0419(17) Uani 1 1 d . . .
H113 H 1.0733 0.6770 0.7454 0.063 Uiso 1 1 calc R . .
H114 H 1.1262 0.6192 0.6936 0.063 Uiso 1 1 calc R . .
H115 H 1.0279 0.5916 0.7259 0.063 Uiso 1 1 calc R . .
C68 C 0.8799(5) 0.7184(5) 0.6715(3) 0.0419(17) Uani 1 1 d . . .
H116 H 0.8893 0.7580 0.7073 0.063 Uiso 1 1 calc R . .
H117 H 0.8458 0.6715 0.6890 0.063 Uiso 1 1 calc R . .
H118 H 0.8428 0.7428 0.6350 0.063 Uiso 1 1 calc R . .
C69 C 1.0668(5) 0.7764(4) 0.6124(4) 0.0464(18) Uani 1 1 d . . .
H119 H 1.1270 0.7593 0.5928 0.070 Uiso 1 1 calc R . .
H120 H 1.0796 0.8109 0.6513 0.070 Uiso 1 1 calc R . .
H121 H 1.0296 0.8066 0.5791 0.070 Uiso 1 1 calc R . .
C70 C 0.7699(4) 0.5789(4) 0.5592(4) 0.0450(18) Uani 1 1 d . . .
H122 H 0.7231 0.5355 0.5541 0.067 Uiso 1 1 calc R . .
H123 H 0.7680 0.6134 0.5194 0.067 Uiso 1 1 calc R . .
H124 H 0.7550 0.6111 0.5988 0.067 Uiso 1 1 calc R . .
C71 C 0.9093(5) 0.4627(4) 0.4984(4) 0.0477(19) Uani 1 1 d . . .
H125 H 0.8928 0.4895 0.4562 0.072 Uiso 1 1 calc R . .
H126 H 0.8684 0.4154 0.5043 0.072 Uiso 1 1 calc R . .
H127 H 0.9759 0.4455 0.4975 0.072 Uiso 1 1 calc R . .
C72 C 0.8981(5) 0.4764(5) 0.6493(4) 0.052(2) Uani 1 1 d . . .
H128 H 0.9559 0.4435 0.6502 0.078 Uiso 1 1 calc R . .
H129 H 0.8424 0.4412 0.6528 0.078 Uiso 1 1 calc R . .
H130 H 0.8993 0.5141 0.6871 0.078 Uiso 1 1 calc R . .
C73 C 0.7177(7) 0.4239(7) 0.3527(5) 0.087(3) Uani 1 1 d . . .
H131 H 0.7771 0.4061 0.3763 0.105 Uiso 1 1 calc R . .
Cl1 Cl 0.7045(2) 0.5275(2) 0.36526(19) 0.1260(12) Uani 1 1 d . . .
Cl2 Cl 0.6248(3) 0.3689(3) 0.3831(2) 0.1575(18) Uani 1 1 d . . .
Cl3 Cl 0.7313(3) 0.4063(3) 0.26741(17) 0.165(2) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 S1 C1 101.8(3) . . ?
C6 C1 C2 120.6(5) . . ?
C6 C1 S1 119.3(4) . . ?
C2 C1 S1 119.9(4) . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 C7 119.9(5) . . ?
C1 C2 C7 121.0(5) . . ?
C2 C3 C4 121.3(5) . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 C8 121.1(5) . . ?
C3 C4 C8 120.2(5) . . ?
C4 C5 C6 123.9(5) . . ?
C5 C6 C1 116.3(5) . . ?
C5 C6 C9 120.3(5) . . ?
C1 C6 C9 123.4(5) . . ?
C2 C7 Si2 115.5(4) . . ?
C2 C7 Si1 112.5(4) . . ?
Si2 C7 Si1 117.1(3) . . ?
C4 C8 Si3 112.5(4) . . ?
C4 C8 Si4 110.9(4) . . ?
Si3 C8 Si4 120.1(3) . . ?
C6 C9 Si5 109.7(4) . . ?
C6 C9 Si6 116.2(4) . . ?
Si5 C9 Si6 116.1(3) . . ?
C10 Si1 C11 108.0(4) . . ?
C10 Si1 C12 106.7(4) . . ?
C11 Si1 C12 109.6(5) . . ?
C10 Si1 C7 110.7(3) . . ?
C11 Si1 C7 107.8(4) . . ?
C12 Si1 C7 114.0(3) . . ?
C14 Si2 C15 107.1(3) . . ?
C14 Si2 C7 115.9(3) . . ?
C15 Si2 C7 109.8(3) . . ?
C14 Si2 C13 107.1(3) . . ?
C15 Si2 C13 109.9(3) . . ?
C7 Si2 C13 107.0(3) . . ?
C17 Si3 C16 107.0(4) . . ?
C17 Si3 C18 109.1(4) . . ?
C16 Si3 C18 108.6(5) . . ?
C17 Si3 C8 114.0(3) . . ?
C16 Si3 C8 108.5(3) . . ?
C18 Si3 C8 109.4(4) . . ?
C19 Si4 C20 108.6(4) . . ?
C19 Si4 C21 106.0(4) . . ?
C20 Si4 C21 110.0(4) . . ?
C19 Si4 C8 115.9(3) . . ?
C20 Si4 C8 108.3(4) . . ?
C21 Si4 C8 108.1(3) . . ?
C22 Si5 C24 109.0(3) . . ?
C22 Si5 C23 106.3(3) . . ?
C24 Si5 C23 108.4(3) . . ?
C22 Si5 C9 111.2(3) . . ?
C24 Si5 C9 112.3(3) . . ?
C23 Si5 C9 109.5(3) . . ?
C25 Si6 C27 107.9(3) . . ?
C25 Si6 C26 107.9(3) . . ?
C27 Si6 C26 108.2(3) . . ?
C25 Si6 C9 111.4(3) . . ?
C27 Si6 C9 108.4(3) . . ?
C26 Si6 C9 112.8(3) . . ?
C29 C28 C33 118.0(5) . . ?
C29 C28 S1 123.3(4) . . ?
C33 C28 S1 118.6(4) . . ?
C30 C29 C28 120.7(5) . . ?
C29 C30 C31 120.6(6) . . ?
C32 C31 C30 119.5(6) . . ?
C31 C32 C33 121.4(6) . . ?
C32 C33 C28 119.7(5) . . ?
C32 C33 S2 119.6(5) . . ?
C28 C33 S2 120.5(4) . . ?
C35 C34 C39 119.3(6) . . ?
C35 C34 S2 122.5(5) . . ?
C39 C34 S2 118.1(4) . . ?
C36 C35 C34 119.9(6) . . ?
C35 C36 C37 121.1(6) . . ?
C36 C37 C38 119.2(6) . . ?
C37 C38 C39 121.4(6) . . ?
C38 C39 C34 119.1(6) . . ?
C38 C39 S3 122.6(5) . . ?
C34 C39 S3 118.3(5) . . ?
C45 C40 C41 121.2(6) . . ?
C45 C40 S3 120.5(5) . . ?
C41 C40 S3 118.2(5) . . ?
C42 C41 C40 119.8(6) . . ?
C43 C42 C41 119.4(7) . . ?
C42 C43 C44 120.9(7) . . ?
C43 C44 C45 120.1(6) . . ?
C40 C45 C44 118.6(6) . . ?
C40 C45 S4 118.9(5) . . ?
C44 C45 S4 122.5(5) . . ?
C33 S2 C34 103.9(3) . . ?
C40 S3 C39 101.1(3) . . ?
C46 S4 C45 103.2(3) . . ?
C51 C46 C47 119.3(5) . . ?
C51 C46 S4 120.0(4) . . ?
C47 C46 S4 120.6(4) . . ?
C48 C47 C46 118.8(5) . . ?
C48 C47 C52 120.1(5) . . ?
C46 C47 C52 121.2(5) . . ?
C47 C48 C49 122.7(5) . . ?
C50 C49 C48 118.3(5) . . ?
C50 C49 C53 120.0(5) . . ?
C48 C49 C53 121.7(5) . . ?
C49 C50 C51 122.4(5) . . ?
C50 C51 C46 118.4(5) . . ?
C50 C51 C54 120.2(5) . . ?
C46 C51 C54 121.4(5) . . ?
C47 C52 Si7 110.1(4) . . ?
C47 C52 Si8 115.8(4) . . ?
Si7 C52 Si8 116.2(3) . . ?
C49 C53 Si9 112.9(4) . . ?
C49 C53 Si10 111.8(4) . . ?
Si9 C53 Si10 119.8(3) . . ?
C51 C54 Si11 111.2(4) . . ?
C51 C54 Si12 113.5(4) . . ?
Si11 C54 Si12 117.1(3) . . ?
C55 Si7 C56 107.9(4) . . ?
C55 Si7 C57 110.2(3) . . ?
C56 Si7 C57 107.1(3) . . ?
C55 Si7 C52 112.5(3) . . ?
C56 Si7 C52 108.8(3) . . ?
C57 Si7 C52 110.1(3) . . ?
C60 Si8 C59 108.8(3) . . ?
C60 Si8 C58 107.2(3) . . ?
C59 Si8 C58 109.2(3) . . ?
C60 Si8 C52 111.4(3) . . ?
C59 Si8 C52 112.3(3) . . ?
C58 Si8 C52 107.9(3) . . ?
C62 Si9 C63 107.7(3) . . ?
C62 Si9 C61 107.4(3) . . ?
C63 Si9 C61 110.0(3) . . ?
C62 Si9 C53 109.9(3) . . ?
C63 Si9 C53 108.4(3) . . ?
C61 Si9 C53 113.3(3) . . ?
C65 Si10 C64 107.6(3) . . ?
C65 Si10 C66 107.6(3) . . ?
C64 Si10 C66 109.7(3) . . ?
C65 Si10 C53 114.2(3) . . ?
C64 Si10 C53 107.9(3) . . ?
C66 Si10 C53 109.7(3) . . ?
C67 Si11 C69 107.9(4) . . ?
C67 Si11 C68 107.7(3) . . ?
C69 Si11 C68 109.1(3) . . ?
C67 Si11 C54 114.4(3) . . ?
C69 Si11 C54 107.4(3) . . ?
C68 Si11 C54 110.3(3) . . ?
C71 Si12 C72 108.7(4) . . ?
C71 Si12 C70 107.4(3) . . ?
C72 Si12 C70 109.2(3) . . ?
C71 Si12 C54 109.0(3) . . ?
C72 Si12 C54 113.9(3) . . ?
C70 Si12 C54 108.3(3) . . ?
Cl2 C73 Cl3 110.5(6) . . ?
Cl2 C73 Cl1 112.9(6) . . ?
Cl3 C73 Cl1 108.5(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C28 1.765(6) . ?
S1 C1 1.769(6) . ?
C1 C6 1.423(7) . ?
C1 C2 1.426(8) . ?
C2 C3 1.387(8) . ?
C2 C7 1.521(7) . ?
C3 C4 1.398(7) . ?
C4 C5 1.369(8) . ?
C4 C8 1.527(8) . ?
C5 C6 1.410(8) . ?
C6 C9 1.504(8) . ?
C7 Si2 1.885(6) . ?
C7 Si1 1.907(6) . ?
C8 Si3 1.887(7) . ?
C8 Si4 1.899(7) . ?
C9 Si5 1.892(6) . ?
C9 Si6 1.901(6) . ?
Si1 C10 1.857(7) . ?
Si1 C11 1.874(8) . ?
Si1 C12 1.880(8) . ?
Si2 C14 1.859(7) . ?
Si2 C15 1.874(7) . ?
Si2 C13 1.888(6) . ?
Si3 C17 1.849(6) . ?
Si3 C16 1.866(9) . ?
Si3 C18 1.869(8) . ?
Si4 C19 1.843(7) . ?
Si4 C20 1.871(8) . ?
Si4 C21 1.873(9) . ?
Si5 C22 1.860(6) . ?
Si5 C24 1.862(7) . ?
Si5 C23 1.872(7) . ?
Si6 C25 1.864(7) . ?
Si6 C27 1.870(7) . ?
Si6 C26 1.877(7) . ?
C28 C29 1.394(8) . ?
C28 C33 1.420(8) . ?
C29 C30 1.384(8) . ?
C30 C31 1.389(8) . ?
C31 C32 1.359(8) . ?
C32 C33 1.388(8) . ?
C33 S2 1.766(6) . ?
C34 C35 1.396(8) . ?
C34 C39 1.401(9) . ?
C34 S2 1.776(6) . ?
C35 C36 1.373(9) . ?
C36 C37 1.374(9) . ?
C37 C38 1.376(9) . ?
C38 C39 1.380(8) . ?
C39 S3 1.772(6) . ?
C40 C45 1.367(9) . ?
C40 C41 1.405(10) . ?
C40 S3 1.771(7) . ?
C41 C42 1.386(11) . ?
C42 C43 1.372(10) . ?
C43 C44 1.393(9) . ?
C44 C45 1.406(9) . ?
C45 S4 1.771(7) . ?
S4 C46 1.767(6) . ?
C46 C51 1.424(8) . ?
C46 C47 1.427(8) . ?
C47 C48 1.385(8) . ?
C47 C52 1.521(7) . ?
C48 C49 1.386(8) . ?
C49 C50 1.381(7) . ?
C49 C53 1.527(8) . ?
C50 C51 1.402(8) . ?
C51 C54 1.526(8) . ?
C52 Si7 1.893(6) . ?
C52 Si8 1.902(6) . ?
C53 Si9 1.889(6) . ?
C53 Si10 1.895(6) . ?
C54 Si11 1.892(6) . ?
C54 Si12 1.901(6) . ?
Si7 C55 1.864(8) . ?
Si7 C56 1.866(7) . ?
Si7 C57 1.874(6) . ?
Si8 C60 1.858(7) . ?
Si8 C59 1.869(7) . ?
Si8 C58 1.871(7) . ?
Si9 C62 1.865(7) . ?
Si9 C63 1.879(7) . ?
Si9 C61 1.882(6) . ?
Si10 C65 1.868(6) . ?
Si10 C64 1.871(7) . ?
Si10 C66 1.873(7) . ?
Si11 C67 1.848(7) . ?
Si11 C69 1.870(7) . ?
Si11 C68 1.876(6) . ?
Si12 C71 1.863(7) . ?
Si12 C72 1.868(7) . ?
Si12 C70 1.877(6) . ?
C73 Cl2 1.711(11) . ?
C73 Cl3 1.742(11) . ?
C73 Cl1 1.746(11) . ?
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
C28 S1 C1 C6 91.3(5) . . . . ?
C28 S1 C1 C2 -92.5(5) . . . . ?
C6 C1 C2 C3 -1.9(8) . . . . ?
S1 C1 C2 C3 -178.1(4) . . . . ?
C6 C1 C2 C7 178.0(5) . . . . ?
S1 C1 C2 C7 1.8(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C7 C2 C3 C4 179.9(5) . . . . ?
C2 C3 C4 C5 1.8(9) . . . . ?
C2 C3 C4 C8 -178.4(5) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
C8 C4 C5 C6 178.8(6) . . . . ?
C4 C5 C6 C1 -0.6(9) . . . . ?
C4 C5 C6 C9 178.6(6) . . . . ?
C2 C1 C6 C5 2.3(8) . . . . ?
S1 C1 C6 C5 178.5(4) . . . . ?
C2 C1 C6 C9 -176.9(5) . . . . ?
S1 C1 C6 C9 -0.7(8) . . . . ?
C3 C2 C7 Si2 -50.0(6) . . . . ?
C1 C2 C7 Si2 130.1(5) . . . . ?
C3 C2 C7 Si1 88.2(6) . . . . ?
C1 C2 C7 Si1 -91.7(6) . . . . ?
C5 C4 C8 Si3 115.9(5) . . . . ?
C3 C4 C8 Si3 -63.9(7) . . . . ?
C5 C4 C8 Si4 -106.3(6) . . . . ?
C3 C4 C8 Si4 73.9(6) . . . . ?
C5 C6 C9 Si5 -82.0(6) . . . . ?
C1 C6 C9 Si5 97.1(6) . . . . ?
C5 C6 C9 Si6 52.2(7) . . . . ?
C1 C6 C9 Si6 -128.6(5) . . . . ?
C2 C7 Si1 C10 19.7(5) . . . . ?
Si2 C7 Si1 C10 157.1(3) . . . . ?
C2 C7 Si1 C11 137.6(5) . . . . ?
Si2 C7 Si1 C11 -85.0(4) . . . . ?
C2 C7 Si1 C12 -100.5(5) . . . . ?
Si2 C7 Si1 C12 36.9(5) . . . . ?
C2 C7 Si2 C14 78.4(5) . . . . ?
Si1 C7 Si2 C14 -57.7(4) . . . . ?
C2 C7 Si2 C15 -43.0(5) . . . . ?
Si1 C7 Si2 C15 -179.2(3) . . . . ?
C2 C7 Si2 C13 -162.2(4) . . . . ?
Si1 C7 Si2 C13 61.6(4) . . . . ?
C4 C8 Si3 C17 91.5(5) . . . . ?
Si4 C8 Si3 C17 -42.0(5) . . . . ?
C4 C8 Si3 C16 -27.7(5) . . . . ?
Si4 C8 Si3 C16 -161.1(4) . . . . ?
C4 C8 Si3 C18 -146.1(5) . . . . ?
Si4 C8 Si3 C18 80.5(5) . . . . ?
C4 C8 Si4 C19 -81.1(5) . . . . ?
Si3 C8 Si4 C19 53.0(5) . . . . ?
C4 C8 Si4 C20 156.6(4) . . . . ?
Si3 C8 Si4 C20 -69.2(5) . . . . ?
C4 C8 Si4 C21 37.6(5) . . . . ?
Si3 C8 Si4 C21 171.7(4) . . . . ?
C6 C9 Si5 C22 177.0(4) . . . . ?
Si6 C9 Si5 C22 42.8(4) . . . . ?
C6 C9 Si5 C24 54.6(5) . . . . ?
Si6 C9 Si5 C24 -79.7(4) . . . . ?
C6 C9 Si5 C23 -65.8(5) . . . . ?
Si6 C9 Si5 C23 159.9(3) . . . . ?
C6 C9 Si6 C25 33.6(5) . . . . ?
Si5 C9 Si6 C25 164.9(3) . . . . ?
C6 C9 Si6 C27 152.3(4) . . . . ?
Si5 C9 Si6 C27 -76.4(4) . . . . ?
C6 C9 Si6 C26 -87.9(5) . . . . ?
Si5 C9 Si6 C26 43.4(4) . . . . ?
C1 S1 C28 C29 -2.7(5) . . . . ?
C1 S1 C28 C33 178.0(4) . . . . ?
C33 C28 C29 C30 -1.9(8) . . . . ?
S1 C28 C29 C30 178.9(4) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?
C29 C30 C31 C32 2.2(8) . . . . ?
C30 C31 C32 C33 -2.2(8) . . . . ?
C31 C32 C33 C28 0.1(8) . . . . ?
C31 C32 C33 S2 -174.5(4) . . . . ?
C29 C28 C33 C32 1.9(7) . . . . ?
S1 C28 C33 C32 -178.8(4) . . . . ?
C29 C28 C33 S2 176.4(4) . . . . ?
S1 C28 C33 S2 -4.3(6) . . . . ?
C39 C34 C35 C36 1.9(9) . . . . ?
S2 C34 C35 C36 -179.2(5) . . . . ?
C34 C35 C36 C37 -1.3(10) . . . . ?
C35 C36 C37 C38 -0.1(10) . . . . ?
C36 C37 C38 C39 0.9(11) . . . . ?
C37 C38 C39 C34 -0.4(10) . . . . ?
C37 C38 C39 S3 -178.3(5) . . . . ?
C35 C34 C39 C38 -1.0(9) . . . . ?
S2 C34 C39 C38 -180.0(5) . . . . ?
C35 C34 C39 S3 177.0(5) . . . . ?
S2 C34 C39 S3 -2.0(7) . . . . ?
C45 C40 C41 C42 -0.8(10) . . . . ?
S3 C40 C41 C42 -179.8(5) . . . . ?
C40 C41 C42 C43 1.3(11) . . . . ?
C41 C42 C43 C44 -1.0(11) . . . . ?
C42 C43 C44 C45 0.1(10) . . . . ?
C41 C40 C45 C44 -0.1(9) . . . . ?
S3 C40 C45 C44 178.9(4) . . . . ?
C41 C40 C45 S4 177.6(5) . . . . ?
S3 C40 C45 S4 -3.4(7) . . . . ?
C43 C44 C45 C40 0.4(9) . . . . ?
C43 C44 C45 S4 -177.1(5) . . . . ?
C32 C33 S2 C34 -119.0(5) . . . . ?
C28 C33 S2 C34 66.5(5) . . . . ?
C35 C34 S2 C33 25.0(6) . . . . ?
C39 C34 S2 C33 -156.1(5) . . . . ?
C45 C40 S3 C39 113.6(5) . . . . ?
C41 C40 S3 C39 -67.4(6) . . . . ?
C38 C39 S3 C40 -42.9(6) . . . . ?
C34 C39 S3 C40 139.2(5) . . . . ?
C40 C45 S4 C46 -175.1(5) . . . . ?
C44 C45 S4 C46 2.4(5) . . . . ?
C45 S4 C46 C51 -104.0(5) . . . . ?
C45 S4 C46 C47 80.6(5) . . . . ?
C51 C46 C47 C48 2.3(8) . . . . ?
S4 C46 C47 C48 177.7(4) . . . . ?
C51 C46 C47 C52 -177.5(5) . . . . ?
S4 C46 C47 C52 -2.1(7) . . . . ?
C46 C47 C48 C49 0.1(8) . . . . ?
C52 C47 C48 C49 179.9(5) . . . . ?
C47 C48 C49 C50 -1.3(8) . . . . ?
C47 C48 C49 C53 178.6(5) . . . . ?
C48 C49 C50 C51 0.0(8) . . . . ?
C53 C49 C50 C51 -179.9(5) . . . . ?
C49 C50 C51 C46 2.3(8) . . . . ?
C49 C50 C51 C54 -178.3(5) . . . . ?
C47 C46 C51 C50 -3.4(8) . . . . ?
S4 C46 C51 C50 -178.8(4) . . . . ?
C47 C46 C51 C54 177.2(5) . . . . ?
S4 C46 C51 C54 1.8(7) . . . . ?
C48 C47 C52 Si7 -82.4(6) . . . . ?
C46 C47 C52 Si7 97.3(5) . . . . ?
C48 C47 C52 Si8 52.0(7) . . . . ?
C46 C47 C52 Si8 -128.3(5) . . . . ?
C50 C49 C53 Si9 -109.7(5) . . . . ?
C48 C49 C53 Si9 70.4(6) . . . . ?
C50 C49 C53 Si10 111.7(5) . . . . ?
C48 C49 C53 Si10 -68.2(6) . . . . ?
C50 C51 C54 Si11 72.6(6) . . . . ?
C46 C51 C54 Si11 -108.1(5) . . . . ?
C50 C51 C54 Si12 -62.0(6) . . . . ?
C46 C51 C54 Si12 117.3(5) . . . . ?
C47 C52 Si7 C55 61.0(5) . . . . ?
Si8 C52 Si7 C55 -73.2(4) . . . . ?
C47 C52 Si7 C56 -58.5(5) . . . . ?
Si8 C52 Si7 C56 167.3(4) . . . . ?
C47 C52 Si7 C57 -175.6(4) . . . . ?
Si8 C52 Si7 C57 50.2(4) . . . . ?
C47 C52 Si8 C60 28.1(5) . . . . ?
Si7 C52 Si8 C60 159.7(3) . . . . ?
C47 C52 Si8 C59 -94.1(5) . . . . ?
Si7 C52 Si8 C59 37.5(4) . . . . ?
C47 C52 Si8 C58 145.5(5) . . . . ?
Si7 C52 Si8 C58 -82.9(4) . . . . ?
C49 C53 Si9 C62 153.4(4) . . . . ?
Si10 C53 Si9 C62 -71.6(4) . . . . ?
C49 C53 Si9 C63 36.0(5) . . . . ?
Si10 C53 Si9 C63 171.0(3) . . . . ?
C49 C53 Si9 C61 -86.5(5) . . . . ?
Si10 C53 Si9 C61 48.5(5) . . . . ?
C49 C53 Si10 C65 75.7(5) . . . . ?
Si9 C53 Si10 C65 -59.8(4) . . . . ?
C49 C53 Si10 C64 -43.9(5) . . . . ?
Si9 C53 Si10 C64 -179.4(3) . . . . ?
C49 C53 Si10 C66 -163.4(4) . . . . ?
Si9 C53 Si10 C66 61.1(4) . . . . ?
C51 C54 Si11 C67 -58.6(5) . . . . ?
Si12 C54 Si11 C67 74.2(4) . . . . ?
C51 C54 Si11 C69 61.1(5) . . . . ?
Si12 C54 Si11 C69 -166.1(3) . . . . ?
C51 C54 Si11 C68 179.8(4) . . . . ?
Si12 C54 Si11 C68 -47.4(4) . . . . ?
C51 C54 Si12 C71 -34.4(5) . . . . ?
Si11 C54 Si12 C71 -166.2(4) . . . . ?
C51 C54 Si12 C72 87.1(5) . . . . ?
Si11 C54 Si12 C72 -44.7(5) . . . . ?
C51 C54 Si12 C70 -151.1(4) . . . . ?
Si11 C54 Si12 C70 77.1(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660866
2 PubChem 139129883
