#------------------------------------------------------------------------------
#$Date: 2019-10-19 04:02:15 +0300 (Sat, 19 Oct 2019) $
#$Revision: 219434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701390.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_7701390
loop_
_publ_author_name
'Wedal, Justin C.'
'Bekoe, Samuel'
'Ziller, Joseph W.'
'Furche, Filipp'
'Evans, William J.'
_publ_section_title
;
 In Search of Tris(Trimethylsilylcyclopentadienyl) Thorium
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C9DT03674A
_journal_year                    2019
_chemical_formula_sum            'C48 H78 O Si6 Th2'
_chemical_formula_weight         1303.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-10 deposited with the CCDC.    2019-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.9575(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5444(6)
_cell_length_b                   18.4598(11)
_cell_length_c                   15.7099(10)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.53
_cell_volume                     2686.2(3)
_computing_cell_refinement       'Bruker SAINT 8.34a, 2013'
_computing_data_collection       'Bruker APEX2 2014.11-0, 2014'
_computing_data_reduction        'Bruker SAINT 8.34a, 2013'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      88(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32844
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.155
_diffrn_reflns_theta_min         1.732
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.695
_exptl_absorpt_correction_T_max  0.4319
_exptl_absorpt_correction_T_min  0.3096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6849
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0162
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0133P)²+1.0857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6208
_reflns_number_total             6849
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03674a2.cif
_cod_data_source_block           jcw5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7701390
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.256
_shelx_estimated_absorpt_t_max   0.568
_exptl_absorpt_special_details
; 
Reflections not merged 
33446 Corrected reflections written to file jcw5s.hkl 
Estimated minimum and maximum transmission:  0.3096  0.4319 
The ratio (0.7168) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.6000 
Lambda/2 correction factor = 0.00150 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
Th1 Th 0.53980(2) 0.44310(2) 0.38904(2) 0.00970(2) Uani 1 1 d . .
Si1 Si 0.81171(6) 0.25111(3) 0.37732(4) 0.01570(11) Uani 1 1 d . .
Si2 Si 0.73105(6) 0.52891(3) 0.17937(4) 0.01411(11) Uani 1 1 d . .
Si3 Si 0.22894(6) 0.33115(3) 0.17537(4) 0.01653(11) Uani 1 1 d . .
O1 O 0.5000 0.5000 0.5000 0.0141(4) Uani 1 2 d S P
C1 C 0.7859(2) 0.34423(10) 0.41729(12) 0.0140(4) Uani 1 1 d . .
C2 C 0.7724(2) 0.36417(11) 0.50280(13) 0.0160(4) Uani 1 1 d . .
C3 C 0.8065(2) 0.43777(11) 0.51725(14) 0.0188(4) Uani 1 1 d . .
C4 C 0.8385(2) 0.46623(11) 0.44112(14) 0.0173(4) Uani 1 1 d . .
C5 C 0.8262(2) 0.40884(11) 0.38005(14) 0.0152(4) Uani 1 1 d . .
C6 C 1.0098(2) 0.23277(13) 0.40466(16) 0.0222(5) Uani 1 1 d . .
C7 C 0.7245(3) 0.18211(13) 0.4342(2) 0.0314(6) Uani 1 1 d . .
C8 C 0.7460(3) 0.24437(14) 0.25565(16) 0.0253(5) Uani 1 1 d . .
C9 C 0.5962(2) 0.53230(10) 0.24732(12) 0.0136(4) Uani 1 1 d . .
C10 C 0.5939(2) 0.58127(11) 0.31739(13) 0.0155(4) Uani 1 1 d . .
C11 C 0.4534(2) 0.58530(11) 0.32953(13) 0.0173(4) Uani 1 1 d . .
C12 C 0.3650(2) 0.53820(11) 0.26921(14) 0.0176(4) Uani 1 1 d . .
C13 C 0.4523(2) 0.50588(11) 0.21905(13) 0.0151(4) Uani 1 1 d . .
C14 C 0.6773(3) 0.59935(14) 0.09259(16) 0.0250(5) Uani 1 1 d . .
C15 C 0.9186(2) 0.54934(12) 0.24427(15) 0.0196(4) Uani 1 1 d . .
C16 C 0.7225(3) 0.43975(13) 0.12244(16) 0.0242(5) Uani 1 1 d . .
C17 C 0.3118(2) 0.34878(10) 0.29396(13) 0.0152(4) Uani 1 1 d . .
C18 C 0.2496(2) 0.38816(11) 0.35371(13) 0.0160(4) Uani 1 1 d . .
C19 C 0.3150(2) 0.36635(11) 0.43964(14) 0.0187(4) Uani 1 1 d . .
C20 C 0.4210(2) 0.31446(11) 0.43590(14) 0.0187(4) Uani 1 1 d . .
C21 C 0.4188(2) 0.30337(11) 0.34684(13) 0.0167(4) Uani 1 1 d . .
C22 C 0.1047(3) 0.25280(17) 0.17377(18) 0.0380(7) Uani 1 1 d . .
C23 C 0.3683(2) 0.30234(13) 0.11734(15) 0.0210(4) Uani 1 1 d . .
C24 C 0.1222(3) 0.40966(14) 0.12016(16) 0.0262(5) Uani 1 1 d . .
H2 H 0.750(2) 0.3304(11) 0.5450(14) 0.013(5) Uiso 1 1 d . .
H3 H 0.803(2) 0.4642(12) 0.5701(15) 0.015(5) Uiso 1 1 d . .
H4 H 0.866(2) 0.5147(13) 0.4324(14) 0.020(6) Uiso 1 1 d . .
H5 H 0.845(2) 0.4122(11) 0.3244(14) 0.013(5) Uiso 1 1 d . .
H6A H 1.059(3) 0.2670(16) 0.3797(17) 0.043(8) Uiso 1 1 d . .
H6B H 1.024(3) 0.1885(16) 0.3821(16) 0.035(7) Uiso 1 1 d . .
H6C H 1.043(3) 0.2342(15) 0.4635(19) 0.045(8) Uiso 1 1 d . .
H7A H 0.762(3) 0.1867(16) 0.496(2) 0.056(9) Uiso 1 1 d . .
H7B H 0.748(3) 0.1361(15) 0.4182(17) 0.037(7) Uiso 1 1 d . .
H7C H 0.628(3) 0.1895(16) 0.421(2) 0.055(9) Uiso 1 1 d . .
H8A H 0.650(4) 0.2441(17) 0.242(2) 0.066(10) Uiso 1 1 d . .
H8B H 0.782(3) 0.2010(15) 0.2368(17) 0.037(7) Uiso 1 1 d . .
H8C H 0.783(3) 0.2832(16) 0.2275(19) 0.054(9) Uiso 1 1 d . .
H10 H 0.676(2) 0.6090(12) 0.3481(15) 0.023(6) Uiso 1 1 d . .
H11 H 0.426(2) 0.6140(12) 0.3735(15) 0.025(6) Uiso 1 1 d . .
H12 H 0.264(3) 0.5288(13) 0.2614(15) 0.027(6) Uiso 1 1 d . .
H13 H 0.420(2) 0.4738(12) 0.1722(14) 0.016(5) Uiso 1 1 d . .
H14A H 0.681(3) 0.6452(16) 0.1164(18) 0.044(8) Uiso 1 1 d . .
H14B H 0.579(3) 0.5911(14) 0.0580(17) 0.035(7) Uiso 1 1 d . .
H14C H 0.736(3) 0.5968(15) 0.0530(18) 0.043(8) Uiso 1 1 d . .
H15A H 0.925(3) 0.5921(14) 0.2757(17) 0.033(7) Uiso 1 1 d . .
H15B H 0.981(3) 0.5551(11) 0.2064(16) 0.024(6) Uiso 1 1 d . .
H15C H 0.960(3) 0.5116(15) 0.2878(18) 0.043(8) Uiso 1 1 d . .
H16A H 0.782(3) 0.4413(13) 0.0815(18) 0.037(8) Uiso 1 1 d . .
H16B H 0.621(3) 0.4326(14) 0.089(2) 0.047(8) Uiso 1 1 d . .
H16C H 0.752(3) 0.3992(17) 0.161(2) 0.054(9) Uiso 1 1 d . .
H18 H 0.168(2) 0.4221(12) 0.3371(14) 0.017(6) Uiso 1 1 d . .
H19 H 0.293(2) 0.3840(12) 0.4889(15) 0.022(6) Uiso 1 1 d . .
H20 H 0.480(2) 0.2900(12) 0.4832(14) 0.018(6) Uiso 1 1 d . .
H21 H 0.473(2) 0.2681(13) 0.3239(15) 0.026(6) Uiso 1 1 d . .
H22A H 0.154(4) 0.215(2) 0.209(2) 0.080(12) Uiso 1 1 d . .
H22B H 0.064(3) 0.2391(16) 0.118(2) 0.059(9) Uiso 1 1 d . .
H22C H 0.034(3) 0.2683(17) 0.198(2) 0.060(10) Uiso 1 1 d . .
H23A H 0.444(3) 0.3399(15) 0.1190(15) 0.033(7) Uiso 1 1 d . .
H23B H 0.323(3) 0.2946(14) 0.0577(18) 0.036(7) Uiso 1 1 d . .
H23C H 0.414(3) 0.2589(14) 0.1416(16) 0.035(7) Uiso 1 1 d . .
H24A H 0.059(4) 0.4241(17) 0.155(2) 0.062(10) Uiso 1 1 d . .
H24B H 0.062(3) 0.3942(14) 0.0622(18) 0.037(7) Uiso 1 1 d . .
H24C H 0.176(3) 0.4523(15) 0.1125(19) 0.042(8) Uiso 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'
O O 0.0106 0.0060 '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'
Th Th -7.2400 8.8979 '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_3
Cnt1 Th1 O1 100.1 .
Cnt2 Th1 O1 98.6 .
Cnt3 Th1 O1 98.8 .
Cnt1 Th1 Cnt2 117.4 .
Cnt1 Th1 Cnt3 117.5 .
Cnt2 Th1 Cnt3 117.6 .
O1 Th1 C4 93.17(4) .
O1 Th1 C20 92.25(4) .
C4 Th1 C20 119.96(6) .
O1 Th1 C12 92.62(4) .
C4 Th1 C12 119.88(6) .
C20 Th1 C12 119.50(6) .
O1 Th1 C21 119.51(4) .
C4 Th1 C21 122.32(6) .
C20 Th1 C21 28.91(6) .
C12 Th1 C21 105.60(6) .
O1 Th1 C19 73.92(4) .
C4 Th1 C19 141.11(6) .
C20 Th1 C19 28.81(6) .
C12 Th1 C19 97.62(6) .
C21 Th1 C19 47.13(6) .
O1 Th1 C11 73.80(4) .
C4 Th1 C11 98.59(6) .
C20 Th1 C11 139.89(6) .
C12 Th1 C11 28.83(6) .
C21 Th1 C11 133.89(6) .
C19 Th1 C11 111.97(6) .
O1 Th1 C3 75.23(4) .
C4 Th1 C3 28.83(6) .
C20 Th1 C3 97.73(6) .
C12 Th1 C3 141.47(6) .
C21 Th1 C3 112.25(6) .
C19 Th1 C3 113.11(6) .
C11 Th1 C3 113.86(6) .
O1 Th1 C5 120.67(4) .
C4 Th1 C5 29.02(6) .
C20 Th1 C5 106.21(6) .
C12 Th1 C5 121.90(6) .
C21 Th1 C5 97.37(6) .
C19 Th1 C5 134.71(6) .
C11 Th1 C5 113.30(6) .
C3 Th1 C5 47.12(6) .
O1 Th1 C13 119.58(4) .
C4 Th1 C13 105.04(6) .
C20 Th1 C13 123.05(6) .
C12 Th1 C13 28.86(6) .
C21 Th1 C13 98.05(6) .
C19 Th1 C13 113.28(6) .
C11 Th1 C13 47.05(6) .
C3 Th1 C13 133.58(6) .
C5 Th1 C13 96.44(6) .
O1 Th1 C18 88.77(4) .
C4 Th1 C18 167.12(6) .
C20 Th1 C18 47.19(6) .
C12 Th1 C18 72.69(6) .
C21 Th1 C18 46.81(6) .
C19 Th1 C18 28.40(6) .
C11 Th1 C18 94.18(6) .
C3 Th1 C18 141.38(6) .
C5 Th1 C18 143.62(6) .
C13 Th1 C18 84.92(6) .
O1 Th1 C10 88.15(4) .
C4 Th1 C10 73.38(6) .
C20 Th1 C10 166.58(6) .
C12 Th1 C10 47.09(6) .
C21 Th1 C10 144.43(6) .
C19 Th1 C10 140.24(6) .
C11 Th1 C10 28.32(6) .
C3 Th1 C10 95.35(6) .
C5 Th1 C10 84.98(6) .
C13 Th1 C10 46.62(6) .
C18 Th1 C10 119.43(6) .
O1 Th1 C2 90.26(4) .
C4 Th1 C2 47.14(6) .
C20 Th1 C2 73.11(6) .
C12 Th1 C2 166.89(6) .
C21 Th1 C2 83.96(6) .
C19 Th1 C2 95.46(6) .
C11 Th1 C2 142.08(6) .
C3 Th1 C2 28.34(6) .
C5 Th1 C2 46.61(6) .
C13 Th1 C2 142.60(6) .
C18 Th1 C2 120.18(6) .
C10 Th1 C2 120.31(6) .
O1 Th1 C17 116.99(4) .
C4 Th1 C17 145.58(6) .
C20 Th1 C17 47.71(6) .
C12 Th1 C17 77.28(6) .
C21 Th1 C17 28.68(6) .
C19 Th1 C17 47.29(6) .
C11 Th1 C17 105.23(6) .
C3 Th1 C17 140.90(6) .
C5 Th1 C17 116.83(6) .
C13 Th1 C17 75.37(6) .
C18 Th1 C17 28.55(5) .
C10 Th1 C17 120.80(6) .
C2 Th1 C17 112.64(6) .
O1 Th1 C9 116.39(4) .
C4 Th1 C9 77.01(6) .
C20 Th1 C9 146.88(6) .
C12 Th1 C9 47.62(6) .
C21 Th1 C9 118.27(6) .
C19 Th1 C9 141.72(6) .
C11 Th1 C9 47.22(5) .
C3 Th1 C9 105.15(6) .
C5 Th1 C9 74.42(6) .
C13 Th1 C9 28.55(5) .
C18 Th1 C9 113.44(6) .
C10 Th1 C9 28.48(5) .
C2 Th1 C9 120.04(6) .
C17 Th1 C9 101.47(5) .
O1 Th1 C1 118.39(4) .
C4 Th1 C1 47.71(6) .
C20 Th1 C1 78.02(6) .
C12 Th1 C1 144.83(6) .
C21 Th1 C1 74.63(6) .
C19 Th1 C1 106.25(6) .
C11 Th1 C1 141.79(6) .
C3 Th1 C1 47.23(6) .
C5 Th1 C1 28.51(5) .
C13 Th1 C1 116.11(6) .
C18 Th1 C1 120.70(5) .
C10 Th1 C1 113.48(5) .
C2 Th1 C1 28.46(5) .
C17 Th1 C1 100.30(5) .
C9 Th1 C1 100.29(5) .
C7 Si1 C6 108.11(12) .
C7 Si1 C1 110.96(11) .
C6 Si1 C1 107.35(10) .
C7 Si1 C8 111.51(13) .
C6 Si1 C8 107.16(11) .
C1 Si1 C8 111.52(10) .
C9 Si2 C14 106.84(10) .
C9 Si2 C16 110.40(10) .
C14 Si2 C16 106.99(12) .
C9 Si2 C15 112.55(10) .
C14 Si2 C15 108.42(11) .
C16 Si2 C15 111.36(11) .
C24 Si3 C23 111.69(11) .
C24 Si3 C22 108.81(14) .
C23 Si3 C22 107.38(13) .
C24 Si3 C17 112.43(10) .
C23 Si3 C17 110.92(10) .
C22 Si3 C17 105.26(11) .
Th1 O1 Th1 180.0 3_666
C5 C1 C2 105.39(17) .
C5 C1 Si1 124.30(15) .
C2 C1 Si1 127.08(15) .
C5 C1 Th1 72.58(10) .
C2 C1 Th1 74.36(11) .
Si1 C1 Th1 133.66(9) .
C3 C2 C1 109.39(18) .
C3 C2 Th1 74.05(11) .
C1 C2 Th1 77.19(11) .
C2 C3 C4 108.28(18) .
C2 C3 Th1 77.61(11) .
C4 C3 Th1 74.05(11) .
C3 C4 C5 107.31(18) .
C3 C4 Th1 77.12(11) .
C5 C4 Th1 77.02(11) .
C4 C5 C1 109.62(18) .
C4 C5 Th1 73.96(11) .
C1 C5 Th1 78.91(11) .
C13 C9 C10 105.31(17) .
C13 C9 Si2 123.93(15) .
C10 C9 Si2 127.21(15) .
C13 C9 Th1 72.75(11) .
C10 C9 Th1 74.31(11) .
Si2 C9 Th1 134.29(9) .
C11 C10 C9 109.37(18) .
C11 C10 Th1 74.13(11) .
C9 C10 Th1 77.22(11) .
C10 C11 C12 108.26(18) .
C10 C11 Th1 77.55(11) .
C12 C11 Th1 74.33(11) .
C11 C12 C13 107.39(18) .
C11 C12 Th1 76.84(12) .
C13 C12 Th1 76.98(11) .
C12 C13 C9 109.65(18) .
C12 C13 Th1 74.16(11) .
C9 C13 Th1 78.70(11) .
C21 C17 C18 105.66(18) .
C21 C17 Si3 123.43(15) .
C18 C17 Si3 127.02(15) .
C21 C17 Th1 73.13(11) .
C18 C17 Th1 74.63(11) .
Si3 C17 Th1 134.58(9) .
C19 C18 C17 109.17(18) .
C19 C18 Th1 74.41(11) .
C17 C18 Th1 76.82(11) .
C18 C19 C20 108.25(18) .
C18 C19 Th1 77.19(11) .
C20 C19 Th1 74.22(11) .
C19 C20 C21 107.58(18) .
C19 C20 Th1 76.97(11) .
C21 C20 Th1 76.86(11) .
C20 C21 C17 109.32(18) .
C20 C21 Th1 74.24(11) .
C17 C21 Th1 78.19(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 Cnt1 2.594 .
Th1 Cnt2 2.595 .
Th1 Cnt3 2.587 .
Th1 O1 2.14604(12) .
Th1 C4 2.803(2) .
Th1 C20 2.8053(19) .
Th1 C12 2.809(2) .
Th1 C21 2.8386(19) .
Th1 C19 2.8401(19) .
Th1 C11 2.841(2) .
Th1 C3 2.842(2) .
Th1 C5 2.8419(19) .
Th1 C13 2.8453(19) .
Th1 C18 2.8752(19) .
Th1 C10 2.884(2) .
Th1 C2 2.8865(19) .
Th1 C17 2.9034(19) .
Th1 C9 2.9217(19) .
Th1 C1 2.9229(18) .
Si1 C7 1.863(2) .
Si1 C6 1.866(2) .
Si1 C1 1.867(2) .
Si1 C8 1.867(2) .
Si2 C9 1.861(2) .
Si2 C14 1.864(2) .
Si2 C16 1.866(2) .
Si2 C15 1.872(2) .
Si3 C24 1.861(2) .
Si3 C23 1.863(2) .
Si3 C22 1.867(3) .
Si3 C17 1.869(2) .
O1 Th1 2.14611(12) 3_666
C1 C5 1.422(3) .
C1 C2 1.428(3) .
C2 C3 1.403(3) .
C3 C4 1.406(3) .
C4 C5 1.415(3) .
C9 C13 1.424(3) .
C9 C10 1.429(3) .
C10 C11 1.401(3) .
C11 C12 1.407(3) .
C12 C13 1.410(3) .
C17 C21 1.423(3) .
C17 C18 1.425(3) .
C18 C19 1.403(3) .
C19 C20 1.405(3) .
C20 C21 1.409(3) .
