#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032844.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_7032844
loop_
_publ_author_name
'Button, Zoë E'
'Higgins, Jessica A.'
'Suvova, Markéta'
'Cloke, F Geoffrey N'
'Roe, S. Mark'
_publ_section_title
;
 Mixed sandwich thorium complexes incorporating
 bis(tri-isopropylsilyl)cyclooctatetraenyl and pentamethylcyclopentadienyl
 ligands: synthesis, structure and reactivity.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2588
_journal_page_last               2596
_journal_paper_doi               10.1039/c4dt02362e
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C37 H64 O2 Si2 Th'
_chemical_formula_sum            'C37 H64 O2 Si2 Th'
_chemical_formula_weight         829.10
_chemical_name_common            complex_8_formate
_chemical_name_systematic
;
bis(mu-formato)bis{(eta-5-pentamethylcyclopentadienyl)
(eta-8-(bis{triisopropylsilyl}cyclooctatetraene))thorium(IV)}
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_cell_angle_alpha                95.881(3)
_cell_angle_beta                 113.241(3)
_cell_angle_gamma                113.851(3)
_cell_formula_units_Z            2
_cell_length_a                   11.9293(4)
_cell_length_b                   13.9229(6)
_cell_length_c                   14.3584(5)
_cell_measurement_reflns_used    6926
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.7040
_cell_measurement_theta_min      3.2480
_cell_volume                     1904.24(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1033
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega    0.00   53.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445   38.0000 -180.0000 53

  2 omega   -3.00   41.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445  -99.0000  -90.0000 44

  3 omega  -10.00   82.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445   77.0000 -180.0000 92

  4 omega   -9.00   82.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445   77.0000  -30.0000 91

  5 omega   17.00   82.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445   77.0000   30.0000 65

  6 omega  -28.00   41.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       15.2445  -19.0000    0.0000 69
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0088997000
_diffrn_orient_matrix_UB_12      -0.0471160000
_diffrn_orient_matrix_UB_13      0.0035522000
_diffrn_orient_matrix_UB_21      -0.0363900000
_diffrn_orient_matrix_UB_22      -0.0218665000
_diffrn_orient_matrix_UB_23      -0.0564586000
_diffrn_orient_matrix_UB_31      0.0639004000
_diffrn_orient_matrix_UB_32      0.0271795000
_diffrn_orient_matrix_UB_33      -0.0012109000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14686
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.680
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6696
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0466P)²+0.0920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5718
_reflns_number_total             6696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02362e2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7032839--7032844.cif.'
_cod_original_cell_volume        1904.23(14)
_cod_database_code               7032844
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C29, C28, C27, C31, C30, C34, C33, C32, C36, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C29 \\sim C28 \\sim C27 \\sim C31 \\sim C30 \\sim C34 \\sim C33 \\sim C32 \\sim
C36 \\sim C35: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
4.a Ternary CH refined with riding coordinates:
 C24(H24), C18(H18), C15(H15), C21(H21), C12(H12), C9(H9)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C8(H8), C7(H7), C37(H37), C6(H6)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C34(H34A,H34B,
 H34C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C10(H10A,H10B,H10C), C23(H23A,
 H23B,H23C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C32(H32A,H32B,H32C),
 C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C11(H11A,H11B,H11C), C26(H26A,H26B,
 H26C), C33(H33A,H33B,H33C), C25(H25A,H25B,H25C)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Th1 Th 0.06563(2) 0.02102(2) 0.72771(2) 0.03702(9) Uani 1 1 d . .
Si2 Si -0.3742(2) -0.20572(17) 0.63743(19) 0.0675(6) Uani 1 1 d . .
Si1 Si 0.0915(2) 0.35504(15) 0.81698(16) 0.0655(6) Uani 1 1 d . .
C24 C -0.4640(9) -0.1840(9) 0.7208(10) 0.117(4) Uani 1 1 d . .
H24 H -0.4183 -0.1969 0.7898 0.140 Uiso 1 1 calc R .
C16 C -0.0195(10) 0.4852(6) 0.7095(7) 0.106(3) Uani 1 1 d . .
H16A H -0.0704 0.4801 0.7499 0.158 Uiso 1 1 calc GR .
H16B H -0.0700 0.4931 0.6405 0.158 Uiso 1 1 calc GR .
H16C H 0.0741 0.5497 0.7498 0.158 Uiso 1 1 calc GR .
C22 C -0.5416(8) -0.1492(7) 0.4665(7) 0.086(3) Uani 1 1 d . .
H22A H -0.6288 -0.1881 0.4693 0.129 Uiso 1 1 calc GR .
H22B H -0.5628 -0.1422 0.3951 0.129 Uiso 1 1 calc GR .
H22C H -0.4839 -0.0754 0.5193 0.129 Uiso 1 1 calc GR .
C20 C -0.2687(8) -0.3511(6) 0.6133(9) 0.097(3) Uani 1 1 d . .
H20A H -0.2870 -0.3403 0.5435 0.145 Uiso 1 1 calc GR .
H20B H -0.2777 -0.4246 0.6102 0.145 Uiso 1 1 calc GR .
H20C H -0.1738 -0.2947 0.6671 0.145 Uiso 1 1 calc GR .
O2 O 0.0732(4) 0.1098(3) 0.4490(3) 0.0462(9) Uani 1 1 d . .
C18 C -0.3735(8) -0.3410(6) 0.6432(7) 0.081(2) Uani 1 1 d . .
H18 H -0.4673 -0.4000 0.5854 0.097 Uiso 1 1 calc R .
C34 C 0.4390(8) 0.1668(6) 0.7745(8) 0.097(3) Uani 1 1 d . U
H34A H 0.4046 0.1706 0.7014 0.145 Uiso 1 1 calc GR .
H34B H 0.5295 0.1690 0.7987 0.145 Uiso 1 1 calc GR .
H34C H 0.4500 0.2298 0.8216 0.145 Uiso 1 1 calc GR .
O1 O 0.1284(4) 0.1270(3) 0.6185(3) 0.0499(10) Uani 1 1 d . .
C15 C -0.0074(9) 0.3805(6) 0.6913(6) 0.078(2) Uani 1 1 d . .
H15 H -0.1050 0.3173 0.6557 0.094 Uiso 1 1 calc R .
C29 C 0.3361(6) 0.0606(6) 0.7770(6) 0.0574(16) Uani 1 1 d . U
C1 C 0.0388(6) 0.2044(5) 0.7973(4) 0.0473(14) Uani 1 1 d . .
C2 C -0.0903(6) 0.1269(4) 0.7091(4) 0.0406(13) Uani 1 1 d . .
H2 H -0.1233 0.1607 0.6583 0.049 Uiso 1 1 calc R .
C21 C -0.4612(6) -0.2152(5) 0.4913(6) 0.070(2) Uani 1 1 d . .
H21 H -0.3836 -0.1798 0.4740 0.084 Uiso 1 1 calc R .
C12 C 0.0317(10) 0.3920(7) 0.9132(6) 0.091(3) Uani 1 1 d . .
H12 H 0.0460 0.4686 0.9176 0.109 Uiso 1 1 calc R .
C3 C -0.1844(6) 0.0128(5) 0.6752(5) 0.0414(13) Uani 1 1 d . .
H3 H -0.2629 -0.0088 0.6078 0.050 Uiso 1 1 calc R .
C9 C 0.2873(8) 0.4426(6) 0.8801(7) 0.084(3) Uani 1 1 d . .
H9 H 0.3267 0.4305 0.9507 0.101 Uiso 1 1 calc R .
C27 C 0.2311(8) -0.0729(8) 0.8376(7) 0.0724(18) Uani 1 1 d . U
C4 C -0.1949(6) -0.0787(5) 0.7134(5) 0.0483(15) Uani 1 1 d . .
C28 C 0.3267(7) 0.0373(8) 0.8681(6) 0.0751(19) Uani 1 1 d . U
C30 C 0.2434(6) -0.0376(5) 0.6903(5) 0.0461(13) Uani 1 1 d . U
C5 C -0.1034(8) -0.0840(6) 0.8101(6) 0.0636(19) Uani 1 1 d . .
H5 H -0.1379 -0.1568 0.8150 0.076 Uiso 1 1 calc R .
C8 C 0.1279(7) 0.1876(5) 0.8877(5) 0.0532(16) Uani 1 1 d . .
H8 H 0.2163 0.2522 0.9286 0.064 Uiso 1 1 calc R .
C31 C 0.1814(7) -0.1188(6) 0.7313(6) 0.0559(15) Uani 1 1 d . U
C36 C 0.0869(8) -0.2404(6) 0.6684(8) 0.089(3) Uani 1 1 d . U
H36A H 0.0334 -0.2769 0.7033 0.134 Uiso 1 1 calc GR .
H36B H 0.1435 -0.2743 0.6652 0.134 Uiso 1 1 calc GR .
H36C H 0.0225 -0.2486 0.5959 0.134 Uiso 1 1 calc GR .
C7 C 0.1201(8) 0.1017(6) 0.9322(5) 0.0595(18) Uani 1 1 d . .
H7 H 0.1984 0.1248 1.0002 0.071 Uiso 1 1 calc R .
C35 C 0.2322(7) -0.0561(6) 0.5828(5) 0.0621(17) Uani 1 1 d . U
H35A H 0.1545 -0.1299 0.5365 0.093 Uiso 1 1 calc GR .
H35B H 0.3193 -0.0503 0.5883 0.093 Uiso 1 1 calc GR .
H35C H 0.2152 -0.0003 0.5526 0.093 Uiso 1 1 calc GR .
C37 C 0.1410(6) 0.1624(5) 0.5450(5) 0.0433(14) Uani 1 1 d . .
H37 H 0.2095 0.2373 0.5647 0.052 Uiso 1 1 calc R .
C6 C 0.0226(9) -0.0110(7) 0.8987(6) 0.065(2) Uani 1 1 d . .
H6 H 0.0505 -0.0457 0.9503 0.078 Uiso 1 1 calc R .
C10 C 0.3532(9) 0.4092(8) 0.8177(8) 0.106(3) Uani 1 1 d . .
H10A H 0.3363 0.3337 0.8148 0.159 Uiso 1 1 calc GR .
H10B H 0.4540 0.4601 0.8538 0.159 Uiso 1 1 calc GR .
H10C H 0.3110 0.4127 0.7450 0.159 Uiso 1 1 calc GR .
C23 C -0.5562(9) -0.3314(7) 0.4124(8) 0.113(4) Uani 1 1 d . .
H23A H -0.5038 -0.3719 0.4220 0.169 Uiso 1 1 calc GR .
H23B H -0.5904 -0.3272 0.3395 0.169 Uiso 1 1 calc GR .
H23C H -0.6356 -0.3699 0.4249 0.169 Uiso 1 1 calc GR .
C14 C -0.1226(11) 0.3171(8) 0.8721(8) 0.111(3) Uani 1 1 d . .
H14A H -0.1762 0.3261 0.8048 0.167 Uiso 1 1 calc GR .
H14B H -0.1492 0.3366 0.9246 0.167 Uiso 1 1 calc GR .
H14C H -0.1424 0.2401 0.8602 0.167 Uiso 1 1 calc GR .
C17 C 0.0458(12) 0.3782(8) 0.6127(8) 0.113(4) Uani 1 1 d . .
H17A H 0.1390 0.4421 0.6416 0.170 Uiso 1 1 calc GR .
H17B H -0.0178 0.3809 0.5455 0.170 Uiso 1 1 calc GR .
H17C H 0.0511 0.3100 0.5996 0.170 Uiso 1 1 calc GR .
C32 C 0.2011(11) -0.1403(10) 0.9114(8) 0.121(4) Uani 1 1 d . U
H32A H 0.2343 -0.1941 0.9105 0.182 Uiso 1 1 calc GR .
H32B H 0.1003 -0.1794 0.8864 0.182 Uiso 1 1 calc GR .
H32C H 0.2494 -0.0905 0.9843 0.182 Uiso 1 1 calc GR .
C13 C 0.1144(12) 0.3934(9) 1.0274(7) 0.126(4) Uani 1 1 d . .
H13A H 0.0970 0.3183 1.0273 0.189 Uiso 1 1 calc GR .
H13B H 0.0845 0.4209 1.0737 0.189 Uiso 1 1 calc GR .
H13C H 0.2144 0.4419 1.0540 0.189 Uiso 1 1 calc GR .
C19 C -0.3605(11) -0.3698(8) 0.7447(8) 0.117(4) Uani 1 1 d . .
H19A H -0.2738 -0.3113 0.8059 0.175 Uiso 1 1 calc GR .
H19B H -0.3591 -0.4400 0.7399 0.175 Uiso 1 1 calc GR .
H19C H -0.4403 -0.3767 0.7539 0.175 Uiso 1 1 calc GR .
C11 C 0.3369(10) 0.5670(7) 0.9040(9) 0.134(5) Uani 1 1 d . .
H11A H 0.3010 0.5834 0.8370 0.200 Uiso 1 1 calc GR .
H11B H 0.4392 0.6081 0.9411 0.200 Uiso 1 1 calc GR .
H11C H 0.3023 0.5890 0.9493 0.200 Uiso 1 1 calc GR .
C26 C -0.4465(12) -0.0723(12) 0.7487(8) 0.139(5) Uani 1 1 d . .
H26A H -0.3471 -0.0176 0.7827 0.209 Uiso 1 1 calc GR .
H26B H -0.4830 -0.0664 0.7981 0.209 Uiso 1 1 calc GR .
H26C H -0.4977 -0.0584 0.6838 0.209 Uiso 1 1 calc GR .
C33 C 0.4228(10) 0.1162(11) 0.9803(7) 0.149(5) Uani 1 1 d . U
H33A H 0.5144 0.1201 1.0065 0.223 Uiso 1 1 calc GR .
H33B H 0.3832 0.0899 1.0267 0.223 Uiso 1 1 calc GR .
H33C H 0.4334 0.1898 0.9805 0.223 Uiso 1 1 calc GR .
C25 C -0.6223(12) -0.2829(11) 0.6583(12) 0.184(7) Uani 1 1 d . .
H25A H -0.6695 -0.2777 0.5871 0.276 Uiso 1 1 calc GR .
H25B H -0.6712 -0.2775 0.6980 0.276 Uiso 1 1 calc GR .
H25C H -0.6230 -0.3539 0.6515 0.276 Uiso 1 1 calc GR .
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_1
_geom_angle_site_symmetry_3
O2 Th1 C29 102.21(17) 2_556 .
O2 Th1 C2 98.76(15) 2_556 .
O2 Th1 C3 80.00(15) 2_556 .
O2 Th1 C4 78.39(16) 2_556 .
O2 Th1 C30 74.21(16) 2_556 .
O2 Th1 C5 97.6(2) 2_556 .
O2 Th1 C8 154.58(16) 2_556 .
O2 Th1 C31 74.86(18) 2_556 .
O2 Th1 C7 153.9(2) 2_556 .
O2 Th1 C6 125.3(2) 2_556 .
O1 Th1 O2 75.84(13) . 2_556
O1 Th1 C29 74.46(18) . .
O1 Th1 C2 80.65(15) . .
O1 Th1 C3 98.26(15) . .
O1 Th1 C4 125.66(16) . .
O1 Th1 C30 75.74(16) . .
O1 Th1 C5 154.53(18) . .
O1 Th1 C8 98.52(17) . .
O1 Th1 C31 104.15(16) . .
O1 Th1 C7 126.67(19) . .
O1 Th1 C6 155.0(2) . .
C2 Th1 C29 142.13(19) . .
C2 Th1 C30 156.35(18) . .
C2 Th1 C31 170.50(18) . .
C3 Th1 C29 171.40(18) . .
C3 Th1 C2 29.80(16) . .
C3 Th1 C4 29.98(16) . .
C3 Th1 C30 154.21(19) . .
C3 Th1 C5 56.27(18) . .
C3 Th1 C31 140.71(18) . .
C3 Th1 C7 83.27(19) . .
C3 Th1 C6 75.2(2) . .
C4 Th1 C29 158.4(2) . .
C4 Th1 C2 57.20(17) . .
C4 Th1 C30 139.15(18) . .
C4 Th1 C31 113.98(18) . .
C30 Th1 C29 29.26(19) . .
C30 Th1 C31 29.23(17) . .
C5 Th1 C29 130.9(2) . .
C5 Th1 C2 76.03(18) . .
C5 Th1 C4 30.01(19) . .
C5 Th1 C30 126.82(18) . .
C5 Th1 C31 97.59(19) . .
C5 Th1 C7 56.3(2) . .
C5 Th1 C6 29.2(2) . .
C8 Th1 C29 100.0(2) . .
C8 Th1 C2 55.84(17) . .
C8 Th1 C3 76.29(18) . .
C8 Th1 C4 85.5(2) . .
C8 Th1 C30 129.11(19) . .
C8 Th1 C5 76.7(2) . .
C8 Th1 C31 130.2(2) . .
C8 Th1 C7 29.71(18) . .
C8 Th1 C6 56.5(2) . .
C31 Th1 C29 47.3(2) . .
C7 Th1 C29 97.3(2) . .
C7 Th1 C2 75.22(17) . .
C7 Th1 C4 77.1(2) . .
C7 Th1 C30 120.69(19) . .
C7 Th1 C31 107.3(2) . .
C6 Th1 C29 109.4(2) . .
C6 Th1 C2 82.56(18) . .
C6 Th1 C4 56.5(2) . .
C6 Th1 C30 120.17(19) . .
C6 Th1 C31 95.3(2) . .
C6 Th1 C7 29.7(2) . .
C18 Si2 C24 106.1(4) . .
C18 Si2 C21 107.6(4) . .
C21 Si2 C24 116.8(4) . .
C4 Si2 C24 101.6(4) . .
C4 Si2 C18 114.3(3) . .
C4 Si2 C21 110.7(3) . .
C15 Si1 C12 105.2(4) . .
C15 Si1 C9 113.8(4) . .
C1 Si1 C15 112.5(3) . .
C1 Si1 C12 104.9(4) . .
C1 Si1 C9 111.1(3) . .
C9 Si1 C12 108.8(4) . .
Si2 C24 H24 106.4 . .
C26 C24 Si2 115.4(7) . .
C26 C24 H24 106.4 . .
C26 C24 C25 115.6(9) . .
C25 C24 Si2 106.1(9) . .
C25 C24 H24 106.4 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
C37 O2 Th1 169.9(4) . 2_556
Si2 C18 H18 105.4 . .
C20 C18 Si2 111.7(5) . .
C20 C18 H18 105.4 . .
C19 C18 Si2 116.2(7) . .
C19 C18 C20 111.7(7) . .
C19 C18 H18 105.4 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C29 C34 H34A 109.5 . .
C29 C34 H34B 109.5 . .
C29 C34 H34C 109.5 . .
C37 O1 Th1 167.1(4) . .
Si1 C15 H15 106.1 . .
C16 C15 Si1 114.8(6) . .
C16 C15 H15 106.1 . .
C17 C15 Si1 113.5(6) . .
C17 C15 C16 109.6(7) . .
C17 C15 H15 106.1 . .
C34 C29 Th1 120.5(5) . .
C28 C29 Th1 77.6(4) . .
C28 C29 C34 126.6(7) . .
C30 C29 Th1 73.7(3) . .
C30 C29 C34 125.2(7) . .
C30 C29 C28 107.8(6) . .
Si1 C1 Th1 148.7(3) . .
C2 C1 Th1 72.6(3) . .
C2 C1 Si1 117.4(4) . .
C2 C1 C8 129.5(6) . .
C8 C1 Th1 70.7(3) . .
C8 C1 Si1 112.0(4) . .
Th1 C2 H2 132.0 . .
C1 C2 Th1 78.3(3) . .
C1 C2 H2 111.2 . .
C1 C2 C3 137.6(5) . .
C3 C2 Th1 73.7(3) . .
C3 C2 H2 111.2 . .
Si2 C21 H21 105.8 . .
C22 C21 Si2 114.3(6) . .
C22 C21 H21 105.8 . .
C23 C21 Si2 115.9(5) . .
C23 C21 C22 108.4(6) . .
C23 C21 H21 105.8 . .
Si1 C12 H12 107.0 . .
C14 C12 Si1 111.6(6) . .
C14 C12 H12 107.0 . .
C14 C12 C13 109.5(9) . .
C13 C12 Si1 114.4(6) . .
C13 C12 H12 107.0 . .
Th1 C3 H3 131.1 . .
C2 C3 Th1 76.5(3) . .
C2 C3 H3 111.0 . .
C2 C3 C4 138.0(6) . .
C4 C3 Th1 76.2(3) . .
C4 C3 H3 111.0 . .
Si1 C9 H9 106.2 . .
C10 C9 Si1 114.4(6) . .
C10 C9 H9 106.2 . .
C11 C9 Si1 113.3(6) . .
C11 C9 H9 106.2 . .
C11 C9 C10 109.8(9) . .
C28 C27 Th1 76.4(4) . .
C28 C27 C32 126.8(9) . .
C31 C27 Th1 73.8(4) . .
C31 C27 C28 108.7(7) . .
C31 C27 C32 123.8(8) . .
C32 C27 Th1 123.8(5) . .
Si2 C4 Th1 143.6(3) . .
C3 C4 Th1 73.8(3) . .
C3 C4 Si2 114.1(4) . .
C3 C4 C5 130.1(6) . .
C5 C4 Th1 74.1(3) . .
C5 C4 Si2 114.5(5) . .
C29 C28 Th1 73.5(4) . .
C29 C28 C33 124.5(9) . .
C27 C28 Th1 75.7(4) . .
C27 C28 C29 107.7(7) . .
C27 C28 C33 127.1(9) . .
C33 C28 Th1 124.2(5) . .
C29 C30 Th1 77.0(3) . .
C29 C30 C35 126.6(6) . .
C31 C30 Th1 76.7(3) . .
C31 C30 C29 106.1(6) . .
C31 C30 C35 126.6(6) . .
C35 C30 Th1 120.0(4) . .
Th1 C5 H5 131.2 . .
C4 C5 Th1 75.9(3) . .
C4 C5 H5 111.7 . .
C6 C5 Th1 75.9(4) . .
C6 C5 C4 136.6(6) . .
C6 C5 H5 111.7 . .
Th1 C8 H8 125.0 . .
C1 C8 Th1 79.6(3) . .
C1 C8 H8 111.4 . .
C7 C8 Th1 76.3(4) . .
C7 C8 C1 137.2(7) . .
C7 C8 H8 111.4 . .
C27 C31 Th1 78.2(4) . .
C27 C31 C30 109.7(6) . .
C27 C31 C36 126.0(7) . .
C30 C31 Th1 74.1(3) . .
C30 C31 C36 124.0(7) . .
C36 C31 Th1 119.6(4) . .
C31 C36 H36A 109.5 . .
C31 C36 H36B 109.5 . .
C31 C36 H36C 109.5 . .
H36A C36 H36B 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Th1 C7 H7 133.3 . .
C8 C7 Th1 74.0(3) . .
C8 C7 H7 112.8 . .
C8 C7 C6 134.3(6) . .
C6 C7 Th1 75.1(4) . .
C6 C7 H7 112.8 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
C30 C35 H35C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O2 C37 O1 126.4(5) . .
O2 C37 H37 116.8 . .
O1 C37 H37 116.8 . .
Th1 C6 H6 133.9 . .
C5 C6 Th1 74.9(4) . .
C5 C6 C7 136.2(6) . .
C5 C6 H6 111.9 . .
C7 C6 Th1 75.2(4) . .
C7 C6 H6 111.9 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C27 C32 H32A 109.5 . .
C27 C32 H32B 109.5 . .
C27 C32 H32C 109.5 . .
H32A C32 H32B 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
C28 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O2 2.407(4) 2_556
Th1 O1 2.389(4) .
Th1 C29 2.809(6) .
Th1 C2 2.759(5) .
Th1 C3 2.722(5) .
Th1 C4 2.752(6) .
Th1 C30 2.768(5) .
Th1 C5 2.730(6) .
Th1 C8 2.716(6) .
Th1 C31 2.800(6) .
Th1 C7 2.744(6) .
Th1 C6 2.743(6) .
Si2 C24 1.968(10) .
Si2 C18 1.897(7) .
Si2 C21 1.901(8) .
Si2 C4 1.897(7) .
Si1 C15 1.887(7) .
Si1 C1 1.883(6) .
Si1 C12 1.901(9) .
Si1 C9 1.887(8) .
C24 H24 1.0000 .
C24 C26 1.472(15) .
C24 C25 1.604(15) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C16 C15 1.530(10) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C22 C21 1.549(9) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C20 C18 1.524(11) .
O2 Th1 2.407(4) 2_556
O2 C37 1.235(7) .
C18 H18 1.0000 .
C18 C19 1.516(11) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 C29 1.507(10) .
O1 C37 1.245(6) .
C15 H15 1.0000 .
C15 C17 1.502(13) .
C29 C28 1.415(10) .
C29 C30 1.409(9) .
C1 C2 1.406(8) .
C1 C8 1.429(8) .
C2 H2 0.9500 .
C2 C3 1.410(8) .
C21 H21 1.0000 .
C21 C23 1.521(11) .
C12 H12 1.0000 .
C12 C14 1.512(13) .
C12 C13 1.537(11) .
C3 H3 0.9500 .
C3 C4 1.416(8) .
C9 H9 1.0000 .
C9 C10 1.551(13) .
C9 C11 1.535(10) .
C27 C28 1.378(11) .
C27 C31 1.368(10) .
C27 C32 1.537(10) .
C4 C5 1.420(9) .
C28 C33 1.509(11) .
C30 C31 1.405(8) .
C30 C35 1.480(9) .
C5 H5 0.9500 .
C5 C6 1.379(10) .
C8 H8 0.9500 .
C8 C7 1.400(8) .
C31 C36 1.514(10) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C7 H7 0.9500 .
C7 C6 1.405(10) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C37 H37 0.9500 .
C6 H6 0.9500 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
Th1 O2 C37 O1 -23(2) 2_556
Th1 O1 C37 O2 2(2) .
Th1 C29 C28 C27 68.6(5) .
Th1 C29 C28 C33 -120.4(8) .
Th1 C29 C30 C31 -71.8(4) .
Th1 C29 C30 C35 117.9(6) .
Th1 C1 C2 C3 49.2(7) .
Th1 C1 C8 C7 -56.3(8) .
Th1 C2 C3 C4 50.8(7) .
Th1 C3 C4 Si2 -142.0(4) .
Th1 C3 C4 C5 52.0(6) .
Th1 C27 C28 C29 -67.1(5) .
Th1 C27 C28 C33 122.3(8) .
Th1 C27 C31 C30 68.2(4) .
Th1 C27 C31 C36 -118.1(6) .
Th1 C4 C5 C6 50.9(8) .
Th1 C30 C31 C27 -70.9(5) .
Th1 C30 C31 C36 115.3(6) .
Th1 C5 C6 C7 48.3(8) .
Th1 C8 C7 C6 -49.2(7) .
Th1 C7 C6 C5 -48.2(8) .
Si2 C4 C5 Th1 142.1(4) .
Si2 C4 C5 C6 -166.9(7) .
Si1 C1 C2 Th1 147.9(4) .
Si1 C1 C2 C3 -162.9(6) .
Si1 C1 C8 Th1 -146.7(4) .
Si1 C1 C8 C7 157.0(7) .
C24 Si2 C18 C20 -161.9(7) .
C24 Si2 C18 C19 -32.1(7) .
C24 Si2 C4 Th1 173.1(5) .
C24 Si2 C4 C3 -91.6(5) .
C24 Si2 C4 C5 76.7(6) .
C18 Si2 C4 Th1 59.3(6) .
C18 Si2 C4 C3 154.6(5) .
C18 Si2 C4 C5 -37.1(6) .
C34 C29 C28 Th1 119.0(7) .
C34 C29 C28 C27 -172.4(7) .
C34 C29 C28 C33 -1.5(12) .
C34 C29 C30 Th1 -116.2(7) .
C34 C29 C30 C31 172.1(6) .
C34 C29 C30 C35 1.8(10) .
C15 Si1 C1 Th1 82.6(6) .
C15 Si1 C1 C2 -19.3(6) .
C15 Si1 C1 C8 171.4(5) .
C15 Si1 C9 C10 -71.7(7) .
C15 Si1 C9 C11 55.2(9) .
C29 C30 C31 Th1 72.0(4) .
C29 C30 C31 C27 1.1(7) .
C29 C30 C31 C36 -172.7(6) .
C1 Si1 C15 C16 154.7(6) .
C1 Si1 C15 C17 -78.1(7) .
C1 Si1 C9 C10 56.4(7) .
C1 Si1 C9 C11 -176.7(7) .
C1 C2 C3 Th1 -50.6(7) .
C1 C2 C3 C4 0.2(12) .
C1 C8 C7 Th1 57.4(8) .
C1 C8 C7 C6 8.2(13) .
C2 C1 C8 Th1 45.7(6) .
C2 C1 C8 C7 -10.6(13) .
C2 C3 C4 Th1 -50.9(7) .
C2 C3 C4 Si2 167.1(6) .
C2 C3 C4 C5 1.0(11) .
C21 Si2 C18 C20 72.4(7) .
C21 Si2 C18 C19 -157.8(6) .
C21 Si2 C4 Th1 -62.3(6) .
C21 Si2 C4 C3 33.0(5) .
C21 Si2 C4 C5 -158.7(5) .
C12 Si1 C15 C16 41.1(8) .
C12 Si1 C15 C17 168.3(6) .
C12 Si1 C1 Th1 -163.6(5) .
C12 Si1 C1 C2 94.5(5) .
C12 Si1 C1 C8 -74.8(5) .
C12 Si1 C9 C10 171.3(6) .
C12 Si1 C9 C11 -61.7(8) .
C3 C4 C5 Th1 -51.8(6) .
C3 C4 C5 C6 -0.9(13) .
C9 Si1 C15 C16 -77.9(8) .
C9 Si1 C15 C17 49.3(7) .
C9 Si1 C1 Th1 -46.2(6) .
C9 Si1 C1 C2 -148.1(5) .
C9 Si1 C1 C8 42.6(6) .
C4 Si2 C18 C20 -50.9(7) .
C4 Si2 C18 C19 78.9(7) .
C4 C5 C6 Th1 -50.9(8) .
C4 C5 C6 C7 -2.5(15) .
C28 C29 C30 Th1 70.9(5) .
C28 C29 C30 C31 -0.9(7) .
C28 C29 C30 C35 -171.2(6) .
C28 C27 C31 Th1 -69.1(5) .
C28 C27 C31 C30 -0.9(8) .
C28 C27 C31 C36 172.8(6) .
C30 C29 C28 Th1 -68.2(4) .
C30 C29 C28 C27 0.4(8) .
C30 C29 C28 C33 171.4(7) .
C8 C1 C2 Th1 -45.0(6) .
C8 C1 C2 C3 4.2(12) .
C8 C7 C6 Th1 48.9(7) .
C8 C7 C6 C5 0.6(14) .
C31 C27 C28 Th1 67.3(5) .
C31 C27 C28 C29 0.3(8) .
C31 C27 C28 C33 -170.4(7) .
C35 C30 C31 Th1 -117.7(6) .
C35 C30 C31 C27 171.4(6) .
C35 C30 C31 C36 -2.4(9) .
C32 C27 C28 Th1 -122.3(7) .
C32 C27 C28 C29 170.6(7) .
C32 C27 C28 C33 0.0(13) .
C32 C27 C31 Th1 120.2(7) .
C32 C27 C31 C30 -171.6(6) .
C32 C27 C31 C36 2.1(10) .
