#------------------------------------------------------------------------------
#$Date: 2015-10-09 16:23:07 +0300 (Fri, 09 Oct 2015) $
#$Revision: 162127 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/49/7054900.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_7054900
loop_
_publ_author_name
'Rausch, Janek'
'Apostolidis, Christos'
'Walter, Olaf'
'Lorenz, Volker'
'Hrib, Cristian G.'
'Hilfert, Liane'
'Kühling, Marcel'
'Busse, Sabine'
'Edelmann, Frank T.'
_publ_section_title
;
 One ligand fits all: lanthanide and actinide sandwich complexes
 comprising the 1,4-bis(trimethylsilyl)cyclooctatetraenyl
 (=COT′′) ligand
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              7656
_journal_paper_doi               10.1039/C5NJ00991J
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C34 H64 Si6 Th'
_chemical_formula_sum            'C34 H64 Si6 Th'
_chemical_formula_weight         873.43
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-02-16 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.9990(12)
_cell_length_b                   25.1674(15)
_cell_length_c                   17.8458(10)
_cell_measurement_reflns_used    960
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.422
_cell_volume                     8594.7(9)
_computing_cell_refinement       'APEX II (Bruker, 2007)'
_computing_data_collection       'APEX II (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'XPMA (Zsolnai, 1996), ORTEP (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 66
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Bruker Apex II Quazar'
_diffrn_measurement_method       'combined omega- and phi-scan'
_diffrn_radiation_source         'Microfocus Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.543
_diffrn_reflns_theta_min         1.337
_exptl_absorpt_coefficient_mu    3.657
_exptl_absorpt_correction_T_max  0.7112
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs)
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_description       quader
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         10200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0301
_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)+(0.0218P)²+27.7193P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0675
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8299
_reflns_number_total             10200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5nj00991j1.cif
_cod_data_source_block           cait28
_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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7054898--7054908.cif.
;
_cod_database_code               7054900
_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   0.628
_shelx_estimated_absorpt_t_max   0.711
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_adp
_atom_site_refinement_flags_occupancy
Th1 Th 0.0000 0.17440(2) 0.2500 0.02353(5) Uani 1 2 d S T P
Th2 Th 0.0000 -0.31013(2) 0.2500 0.02110(5) Uani 1 2 d S T P
Si1 Si 0.09820(7) 0.03899(5) 0.19085(9) 0.0468(3) Uani 1 1 d . . .
Si2 Si 0.16384(6) 0.13277(5) 0.48696(7) 0.0422(3) Uani 1 1 d . . .
Si3 Si 0.07602(6) 0.31121(4) 0.16076(7) 0.0375(3) Uani 1 1 d . . .
Si4 Si -0.08429(6) -0.44855(4) 0.09467(7) 0.0365(3) Uani 1 1 d . . .
Si5 Si 0.16316(5) -0.34354(5) 0.17094(7) 0.0353(3) Uani 1 1 d . . .
Si6 Si -0.11785(6) -0.17646(4) 0.10856(7) 0.0326(2) Uani 1 1 d . . .
C1 C 0.0967(2) 0.10814(15) 0.2305(2) 0.0317(8) Uani 1 1 d . . .
C2 C 0.11809(19) 0.11312(15) 0.3171(2) 0.0324(9) Uani 1 1 d . . .
H2 H 0.1279 0.0793 0.3430 0.037(5) Uiso 1 1 calc R U .
C3 C 0.12890(19) 0.15403(16) 0.3757(2) 0.0309(8) Uani 1 1 d . . .
C4 C 0.12230(18) 0.21029(15) 0.3665(2) 0.0292(8) Uani 1 1 d . . .
H4 H 0.1323 0.2274 0.4175 0.037(5) Uiso 1 1 calc R U .
C5 C 0.10485(17) 0.24733(14) 0.3015(2) 0.0265(8) Uani 1 1 d . . .
H5 H 0.1075 0.2828 0.3207 0.037(5) Uiso 1 1 calc R U .
C6 C 0.08443(18) 0.24546(14) 0.2152(2) 0.0276(8) Uani 1 1 d . . .
C7 C 0.07250(18) 0.20215(15) 0.1601(2) 0.0287(8) Uani 1 1 d . . .
H7 H 0.0573 0.2138 0.1048 0.037(5) Uiso 1 1 calc R U .
C8 C 0.07734(19) 0.14646(15) 0.1663(2) 0.0302(8) Uani 1 1 d . . .
H8 H 0.0643 0.1302 0.1140 0.037(5) Uiso 1 1 calc R U .
C9 C 0.1598(4) 0.0381(3) 0.1414(5) 0.121(3) Uani 1 1 d . . .
H9A H 0.2078 0.0410 0.1836 0.113(5) Uiso 1 1 calc R U .
H9B H 0.1499 0.0682 0.1033 0.113(5) Uiso 1 1 calc R U .
H9C H 0.1546 0.0048 0.1111 0.113(5) Uiso 1 1 calc R U .
C10 C 0.0112(4) 0.0210(2) 0.1104(5) 0.106(3) Uani 1 1 d . . .
H10A H -0.0023 0.0468 0.0654 0.113(5) Uiso 1 1 calc R U .
H10B H -0.0234 0.0213 0.1341 0.113(5) Uiso 1 1 calc R U .
H10C H 0.0134 -0.0146 0.0893 0.113(5) Uiso 1 1 calc R U .
C11 C 0.1248(5) -0.0113(2) 0.2719(5) 0.121(3) Uani 1 1 d . . .
H11A H 0.1283 -0.0459 0.2487 0.113(5) Uiso 1 1 calc R U .
H11B H 0.0900 -0.0133 0.2953 0.113(5) Uiso 1 1 calc R U .
H11C H 0.1703 -0.0017 0.3151 0.113(5) Uiso 1 1 calc R U .
C12 C 0.1876(3) 0.0607(2) 0.4979(3) 0.0674(16) Uani 1 1 d . . .
H12A H 0.2197 0.0536 0.4719 0.113(5) Uiso 1 1 calc R U .
H12B H 0.1452 0.0393 0.4712 0.113(5) Uiso 1 1 calc R U .
H12C H 0.2103 0.0515 0.5564 0.113(5) Uiso 1 1 calc R U .
C13 C 0.0998(3) 0.1468(2) 0.5328(3) 0.0572(13) Uani 1 1 d . . .
H13A H 0.1200 0.1362 0.5908 0.113(5) Uiso 1 1 calc R U .
H13B H 0.0568 0.1267 0.5030 0.113(5) Uiso 1 1 calc R U .
H13C H 0.0891 0.1849 0.5285 0.113(5) Uiso 1 1 calc R U .
C14 C 0.2466(2) 0.1694(2) 0.5478(3) 0.0602(14) Uani 1 1 d . . .
H14A H 0.2397 0.2074 0.5351 0.113(5) Uiso 1 1 calc R U .
H14B H 0.2840 0.1561 0.5335 0.113(5) Uiso 1 1 calc R U .
H14C H 0.2595 0.1640 0.6066 0.113(5) Uiso 1 1 calc R U .
C15 C 0.0931(3) 0.36857(18) 0.2325(3) 0.0693(17) Uani 1 1 d . . .
H15A H 0.0866 0.4018 0.2017 0.113(5) Uiso 1 1 calc R U .
H15B H 0.1412 0.3667 0.2744 0.113(5) Uiso 1 1 calc R U .
H15C H 0.0606 0.3674 0.2591 0.113(5) Uiso 1 1 calc R U .
C16 C -0.0119(3) 0.3200(2) 0.0752(3) 0.0580(14) Uani 1 1 d . . .
H16A H -0.0469 0.3243 0.0979 0.113(5) Uiso 1 1 calc R U .
H16B H -0.0233 0.2886 0.0395 0.113(5) Uiso 1 1 calc R U .
H16C H -0.0117 0.3516 0.0432 0.113(5) Uiso 1 1 calc R U .
C17 C 0.1428(3) 0.3099(2) 0.1172(4) 0.084(2) Uani 1 1 d . . .
H17A H 0.1403 0.3430 0.0871 0.113(5) Uiso 1 1 calc R U .
H17B H 0.1339 0.2796 0.0797 0.113(5) Uiso 1 1 calc R U .
H17C H 0.1895 0.3065 0.1620 0.113(5) Uiso 1 1 calc R U .
C21 C -0.04979(18) -0.37839(14) 0.1179(2) 0.0272(8) Uani 1 1 d . . .
C22 C 0.02266(19) -0.37082(15) 0.1367(2) 0.0289(8) Uani 1 1 d . . .
H22 H 0.0458 -0.4038 0.1408 0.030(5) Uiso 1 1 calc R U .
C23 C 0.06937(18) -0.32744(15) 0.1510(2) 0.0270(8) Uani 1 1 d . . .
C24 C 0.05850(19) -0.27190(15) 0.1513(2) 0.0283(8) Uani 1 1 d . . .
H24 H 0.1008 -0.2530 0.1636 0.030(5) Uiso 1 1 calc R U .
C25 C 0.00293(18) -0.23675(14) 0.1386(2) 0.0270(8) Uani 1 1 d . . .
H25 H 0.0173 -0.2007 0.1423 0.030(5) Uiso 1 1 calc R U .
C26 C -0.06896(18) -0.24113(14) 0.1216(2) 0.0253(7) Uani 1 1 d . . .
C27 C -0.11277(18) -0.28650(14) 0.1088(2) 0.0264(8) Uani 1 1 d . . .
H27 H -0.1593 -0.2770 0.0989 0.030(5) Uiso 1 1 calc R U .
C28 C -0.10441(18) -0.34188(14) 0.1070(2) 0.0273(8) Uani 1 1 d . . .
H28 H -0.1473 -0.3598 0.0951 0.030(5) Uiso 1 1 calc R U .
C29 C -0.0133(3) -0.49877(19) 0.1168(4) 0.0746(18) Uani 1 1 d . . .
H29A H 0.0184 -0.4974 0.1752 0.095(4) Uiso 1 1 calc R U .
H29B H 0.0128 -0.4910 0.0835 0.095(4) Uiso 1 1 calc R U .
H29C H -0.0339 -0.5343 0.1032 0.095(4) Uiso 1 1 calc R U .
C30 C -0.1438(3) -0.4522(2) -0.0168(3) 0.0675(16) Uani 1 1 d . . .
H30A H -0.1620 -0.4885 -0.0305 0.095(4) Uiso 1 1 calc R U .
H30B H -0.1178 -0.4428 -0.0497 0.095(4) Uiso 1 1 calc R U .
H30C H -0.1827 -0.4274 -0.0289 0.095(4) Uiso 1 1 calc R U .
C31 C -0.1366(3) -0.4669(2) 0.1537(4) 0.0671(15) Uani 1 1 d . . .
H31A H -0.1461 -0.5051 0.1484 0.095(4) Uiso 1 1 calc R U .
H31B H -0.1808 -0.4473 0.1318 0.095(4) Uiso 1 1 calc R U .
H31C H -0.1102 -0.4578 0.2118 0.095(4) Uiso 1 1 calc R U .
C32 C 0.1699(3) -0.4116(2) 0.1349(4) 0.0727(18) Uani 1 1 d . . .
H32A H 0.2173 -0.4174 0.1388 0.095(4) Uiso 1 1 calc R U .
H32B H 0.1363 -0.4157 0.0776 0.095(4) Uiso 1 1 calc R U .
H32C H 0.1597 -0.4377 0.1692 0.095(4) Uiso 1 1 calc R U .
C33 C 0.2241(2) -0.3358(2) 0.2806(3) 0.0511(12) Uani 1 1 d . . .
H33A H 0.2124 -0.3617 0.3139 0.095(4) Uiso 1 1 calc R U .
H33B H 0.2201 -0.2998 0.2990 0.095(4) Uiso 1 1 calc R U .
H33C H 0.2722 -0.3418 0.2868 0.095(4) Uiso 1 1 calc R U .
C34 C 0.1924(3) -0.2951(2) 0.1127(3) 0.0685(16) Uani 1 1 d . . .
H34A H 0.2393 -0.3047 0.1178 0.095(4) Uiso 1 1 calc R U .
H34B H 0.1936 -0.2593 0.1350 0.095(4) Uiso 1 1 calc R U .
H34C H 0.1598 -0.2956 0.0545 0.095(4) Uiso 1 1 calc R U .
C35 C -0.0606(2) -0.11862(17) 0.1138(3) 0.0521(12) Uani 1 1 d . . .
H35A H -0.0407 -0.1232 0.0732 0.095(4) Uiso 1 1 calc R U .
H35B H -0.0227 -0.1165 0.1690 0.095(4) Uiso 1 1 calc R U .
H35C H -0.0882 -0.0858 0.1020 0.095(4) Uiso 1 1 calc R U .
C36 C -0.1545(3) -0.16750(19) 0.1866(3) 0.0539(13) Uani 1 1 d . . .
H36A H -0.1820 -0.1347 0.1749 0.095(4) Uiso 1 1 calc R U .
H36B H -0.1162 -0.1653 0.2415 0.095(4) Uiso 1 1 calc R U .
H36C H -0.1845 -0.1978 0.1844 0.095(4) Uiso 1 1 calc R U .
C37 C -0.1912(3) -0.1759(2) 0.0046(3) 0.0729(18) Uani 1 1 d . . .
H37A H -0.2255 -0.2031 0.0020 0.095(4) Uiso 1 1 calc R U .
H37B H -0.1732 -0.1835 -0.0369 0.095(4) Uiso 1 1 calc R U .
H37C H -0.2136 -0.1409 -0.0060 0.095(4) Uiso 1 1 calc R U .
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'
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
C4 Th1 C4 141.04(16) 2 .
C4 Th1 C8 104.91(11) 2 .
C4 Th1 C8 85.16(11) . .
C4 Th1 C8 85.16(11) 2 2
C4 Th1 C8 104.91(11) . 2
C8 Th1 C8 149.95(15) . 2
C4 Th1 C7 92.63(11) 2 .
C4 Th1 C7 77.45(11) . .
C8 Th1 C7 30.01(11) . .
C8 Th1 C7 177.57(11) 2 .
C4 Th1 C7 77.45(11) 2 2
C4 Th1 C7 92.63(11) . 2
C8 Th1 C7 177.57(11) . 2
C8 Th1 C7 30.01(11) 2 2
C7 Th1 C7 150.23(16) . 2
C4 Th1 C5 114.47(11) 2 .
C4 Th1 C5 30.18(10) . .
C8 Th1 C5 77.07(11) . .
C8 Th1 C5 125.01(11) 2 .
C7 Th1 C5 56.90(11) . .
C7 Th1 C5 101.49(11) 2 .
C4 Th1 C5 30.18(10) 2 2
C4 Th1 C5 114.47(11) . 2
C8 Th1 C5 125.00(11) . 2
C8 Th1 C5 77.07(11) 2 2
C7 Th1 C5 101.49(11) . 2
C7 Th1 C5 56.90(11) 2 2
C5 Th1 C5 95.09(15) . 2
C4 Th1 C2 157.53(11) 2 .
C4 Th1 C2 56.71(11) . .
C8 Th1 C2 57.03(11) . .
C8 Th1 C2 104.62(11) 2 .
C7 Th1 C2 77.10(11) . .
C7 Th1 C2 120.82(11) 2 .
C5 Th1 C2 76.78(11) . .
C5 Th1 C2 171.17(11) 2 .
C4 Th1 C2 56.71(12) 2 2
C4 Th1 C2 157.53(11) . 2
C8 Th1 C2 104.63(11) . 2
C8 Th1 C2 57.03(11) 2 2
C7 Th1 C2 120.82(11) . 2
C7 Th1 C2 77.09(11) 2 2
C5 Th1 C2 171.18(11) . 2
C5 Th1 C2 76.78(11) 2 2
C2 Th1 C2 111.54(16) . 2
C4 Th1 C1 128.27(11) 2 .
C4 Th1 C1 77.52(11) . .
C8 Th1 C1 30.12(11) . .
C8 Th1 C1 123.47(11) 2 .
C7 Th1 C1 57.35(11) . .
C7 Th1 C1 148.23(11) 2 .
C5 Th1 C1 85.13(11) . .
C5 Th1 C1 154.29(11) 2 .
C2 Th1 C1 30.07(11) . .
C2 Th1 C1 100.67(11) 2 .
C4 Th1 C1 77.52(12) 2 2
C4 Th1 C1 128.27(11) . 2
C8 Th1 C1 123.47(11) . 2
C8 Th1 C1 30.12(11) 2 2
C7 Th1 C1 148.23(11) . 2
C7 Th1 C1 57.35(11) 2 2
C5 Th1 C1 154.29(11) . 2
C5 Th1 C1 85.14(11) 2 2
C2 Th1 C1 100.67(11) . 2
C2 Th1 C1 30.07(11) 2 2
C1 Th1 C1 105.60(16) . 2
C24 Th2 C24 138.33(16) . 2
C24 Th2 C28 84.25(11) . .
C24 Th2 C28 108.05(11) 2 .
C24 Th2 C28 108.05(11) . 2
C24 Th2 C28 84.25(11) 2 2
C28 Th2 C28 145.72(15) . 2
C24 Th2 C27 76.96(11) . .
C24 Th2 C27 94.02(11) 2 .
C28 Th2 C27 30.02(11) . .
C28 Th2 C27 174.10(11) 2 .
C24 Th2 C27 94.02(11) . 2
C24 Th2 C27 76.96(11) 2 2
C28 Th2 C27 174.10(11) . 2
C28 Th2 C27 30.02(11) 2 2
C27 Th2 C27 154.74(15) . 2
C24 Th2 C22 161.15(11) . 2
C24 Th2 C22 56.77(11) 2 2
C28 Th2 C22 102.27(11) . 2
C28 Th2 C22 57.14(11) 2 2
C27 Th2 C22 117.27(11) . 2
C27 Th2 C22 77.68(11) 2 2
C24 Th2 C22 56.77(11) . .
C24 Th2 C22 161.15(11) 2 .
C28 Th2 C22 57.14(11) . .
C28 Th2 C22 102.27(11) 2 .
C27 Th2 C22 77.68(11) . .
C27 Th2 C22 117.28(11) 2 .
C22 Th2 C22 111.88(16) 2 .
C24 Th2 C25 29.96(11) . .
C24 Th2 C25 112.68(11) 2 .
C28 Th2 C25 76.46(11) . .
C28 Th2 C25 129.23(10) 2 .
C27 Th2 C25 56.62(10) . .
C27 Th2 C25 104.76(10) 2 .
C22 Th2 C25 168.76(11) 2 .
C22 Th2 C25 77.06(11) . .
C24 Th2 C25 112.68(11) . 2
C24 Th2 C25 29.97(11) 2 2
C28 Th2 C25 129.23(10) . 2
C28 Th2 C25 76.46(11) 2 2
C27 Th2 C25 104.76(11) . 2
C27 Th2 C25 56.62(10) 2 2
C22 Th2 C25 77.06(11) 2 2
C22 Th2 C25 168.76(11) . 2
C25 Th2 C25 94.98(15) . 2
C24 Th2 C23 167.93(11) . 2
C24 Th2 C23 30.10(11) 2 2
C28 Th2 C23 96.96(11) . 2
C28 Th2 C23 77.61(11) 2 2
C27 Th2 C23 98.08(11) . 2
C27 Th2 C23 85.91(11) 2 2
C22 Th2 C23 30.04(10) 2 2
C22 Th2 C23 133.49(11) . 2
C25 Th2 C23 138.72(11) . 2
C25 Th2 C23 57.50(11) 2 2
C24 Th2 C23 30.10(11) . .
C24 Th2 C23 167.93(11) 2 .
C28 Th2 C23 77.60(11) . .
C28 Th2 C23 96.96(11) 2 .
C27 Th2 C23 85.91(11) . .
C27 Th2 C23 98.08(11) 2 .
C22 Th2 C23 133.49(11) 2 .
C22 Th2 C23 30.04(10) . .
C25 Th2 C23 57.50(11) . .
C25 Th2 C23 138.72(11) 2 .
C23 Th2 C23 161.76(15) 2 .
C11 Si1 C9 108.9(4) . .
C11 Si1 C10 109.0(4) . .
C9 Si1 C10 106.8(4) . .
C11 Si1 C1 112.9(2) . .
C9 Si1 C1 108.3(2) . .
C10 Si1 C1 110.6(2) . .
C12 Si2 C14 105.9(3) . .
C12 Si2 C13 110.2(2) . .
C14 Si2 C13 108.4(2) . .
C12 Si2 C3 110.9(2) . .
C14 Si2 C3 109.6(2) . .
C13 Si2 C3 111.57(19) . .
C16 Si3 C17 108.8(3) . .
C16 Si3 C15 108.5(2) . .
C17 Si3 C15 109.6(3) . .
C16 Si3 C6 112.11(19) . .
C17 Si3 C6 105.8(2) . .
C15 Si3 C6 112.0(2) . .
C31 Si4 C30 107.4(3) . .
C31 Si4 C29 108.5(3) . .
C30 Si4 C29 108.5(3) . .
C31 Si4 C21 111.6(2) . .
C30 Si4 C21 108.0(2) . .
C29 Si4 C21 112.7(2) . .
C33 Si5 C32 110.2(3) . .
C33 Si5 C34 106.1(2) . .
C32 Si5 C34 108.7(3) . .
C33 Si5 C23 112.80(18) . .
C32 Si5 C23 110.8(2) . .
C34 Si5 C23 108.1(2) . .
C37 Si6 C36 108.5(3) . .
C37 Si6 C35 107.3(2) . .
C36 Si6 C35 108.9(2) . .
C37 Si6 C26 108.3(2) . .
C36 Si6 C26 112.56(18) . .
C35 Si6 C26 111.09(18) . .
C8 C1 C2 132.1(3) . .
C8 C1 Si1 111.6(3) . .
C2 C1 Si1 116.2(3) . .
C8 C1 Th1 73.2(2) . .
C2 C1 Th1 74.3(2) . .
Si1 C1 Th1 137.15(19) . .
C3 C2 C1 138.3(4) . .
C3 C2 Th1 75.8(2) . .
C1 C2 Th1 75.6(2) . .
C3 C2 H2 110.9 . .
C1 C2 H2 110.9 . .
Th1 C2 H2 133.9 . .
C2 C3 C4 131.2(3) . .
C2 C3 Si2 116.4(3) . .
C4 C3 Si2 112.3(3) . .
C2 C3 Th1 74.3(2) . .
C4 C3 Th1 72.9(2) . .
Si2 C3 Th1 137.15(17) . .
C5 C4 C3 136.9(3) . .
C5 C4 Th1 75.3(2) . .
C3 C4 Th1 76.9(2) . .
C5 C4 H4 111.6 . .
C3 C4 H4 111.6 . .
Th1 C4 H4 130.7 . .
C4 C5 C6 136.8(4) . .
C4 C5 Th1 74.5(2) . .
C6 C5 Th1 76.7(2) . .
C4 C5 H5 111.6 . .
C6 C5 H5 111.6 . .
Th1 C5 H5 132.5 . .
C5 C6 C7 131.7(3) . .
C5 C6 Si3 116.8(3) . .
C7 C6 Si3 111.4(3) . .
C5 C6 Th1 73.3(2) . .
C7 C6 Th1 73.25(19) . .
Si3 C6 Th1 138.54(17) . .
C8 C7 C6 136.5(3) . .
C8 C7 Th1 74.79(19) . .
C6 C7 Th1 76.8(2) . .
C8 C7 H7 111.8 . .
C6 C7 H7 111.8 . .
Th1 C7 H7 131.5 . .
C7 C8 C1 136.6(3) . .
C7 C8 Th1 75.20(19) . .
C1 C8 Th1 76.7(2) . .
C7 C8 H8 111.7 . .
C1 C8 H8 111.7 . .
Th1 C8 H8 131.0 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si1 C10 H10A 109.5 . .
Si1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
Si1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Si1 C11 H11A 109.5 . .
Si1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Si1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Si2 C12 H12A 109.5 . .
Si2 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Si2 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si2 C13 H13A 109.5 . .
Si2 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si2 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si2 C14 H14A 109.5 . .
Si2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si3 C15 H15A 109.5 . .
Si3 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si3 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si3 C16 H16A 109.5 . .
Si3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Si3 C17 H17A 109.5 . .
Si3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Si3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C28 C21 C22 131.9(3) . .
C28 C21 Si4 111.1(3) . .
C22 C21 Si4 116.8(3) . .
C28 C21 Th2 73.4(2) . .
C22 C21 Th2 73.9(2) . .
Si4 C21 Th2 138.40(17) . .
C23 C22 C21 137.3(3) . .
C23 C22 Th2 75.8(2) . .
C21 C22 Th2 75.8(2) . .
C23 C22 H22 111.3 . .
C21 C22 H22 111.3 . .
Th2 C22 H22 132.4 . .
C24 C23 C22 131.3(3) . .
C24 C23 Si5 111.5(3) . .
C22 C23 Si5 117.2(3) . .
C24 C23 Th2 73.31(19) . .
C22 C23 Th2 74.19(19) . .
Si5 C23 Th2 134.30(17) . .
C25 C24 C23 138.1(3) . .
C25 C24 Th2 76.1(2) . .
C23 C24 Th2 76.59(19) . .
C25 C24 H24 111.0 . .
C23 C24 H24 111.0 . .
Th2 C24 H24 131.3 . .
C24 C25 C26 136.6(3) . .
C24 C25 Th2 73.9(2) . .
C26 C25 Th2 76.2(2) . .
C24 C25 H25 111.7 . .
C26 C25 H25 111.7 . .
Th2 C25 H25 134.2 . .
C25 C26 C27 131.1(3) . .
C25 C26 Si6 115.9(3) . .
C27 C26 Si6 112.9(2) . .
C25 C26 Th2 73.9(2) . .
C27 C26 Th2 73.32(19) . .
Si6 C26 Th2 135.86(17) . .
C28 C27 C26 136.0(3) . .
C28 C27 Th2 74.65(19) . .
C26 C27 Th2 76.6(2) . .
C28 C27 H27 112.0 . .
C26 C27 H27 112.0 . .
Th2 C27 H27 131.6 . .
C27 C28 C21 137.7(3) . .
C27 C28 Th2 75.3(2) . .
C21 C28 Th2 76.5(2) . .
C27 C28 H28 111.1 . .
C21 C28 H28 111.1 . .
Th2 C28 H28 132.4 . .
Si4 C29 H29A 109.5 . .
Si4 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si4 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si4 C30 H30A 109.5 . .
Si4 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si4 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si4 C31 H31A 109.5 . .
Si4 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si4 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
Si5 C32 H32A 109.5 . .
Si5 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
Si5 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
Si5 C33 H33A 109.5 . .
Si5 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
Si5 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
Si5 C34 H34A 109.5 . .
Si5 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
Si5 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
Si6 C35 H35A 109.5 . .
Si6 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
Si6 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
Si6 C36 H36A 109.5 . .
Si6 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
Si6 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
Si6 C37 H37A 109.5 . .
Si6 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
Si6 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 C4 2.709(4) 2
Th1 C4 2.709(4) .
Th1 C8 2.713(3) .
Th1 C8 2.713(3) 2
Th1 C7 2.718(3) .
Th1 C7 2.718(3) 2
Th1 C5 2.719(3) .
Th1 C5 2.719(3) 2
Th1 C2 2.742(4) .
Th1 C2 2.742(4) 2
Th1 C1 2.758(3) .
Th1 C1 2.758(3) 2
Th2 C24 2.705(3) .
Th2 C24 2.705(3) 2
Th2 C28 2.712(3) .
Th2 C28 2.712(3) 2
Th2 C27 2.720(3) .
Th2 C27 2.720(3) 2
Th2 C22 2.727(3) 2
Th2 C22 2.727(3) .
Th2 C25 2.733(3) .
Th2 C25 2.733(3) 2
Th2 C23 2.747(3) 2
Th2 C23 2.747(3) .
Si1 C11 1.828(6) .
Si1 C9 1.842(5) .
Si1 C10 1.856(7) .
Si1 C1 1.884(4) .
Si2 C12 1.869(5) .
Si2 C14 1.869(5) .
Si2 C13 1.873(4) .
Si2 C3 1.889(4) .
Si3 C16 1.861(5) .
Si3 C17 1.863(5) .
Si3 C15 1.864(5) .
Si3 C6 1.890(4) .
Si4 C31 1.865(5) .
Si4 C30 1.866(5) .
Si4 C29 1.868(5) .
Si4 C21 1.889(4) .
Si5 C33 1.856(5) .
Si5 C32 1.855(5) .
Si5 C34 1.864(5) .
Si5 C23 1.896(4) .
Si6 C37 1.860(5) .
Si6 C36 1.861(5) .
Si6 C35 1.866(4) .
Si6 C26 1.887(4) .
C1 C8 1.422(5) .
C1 C2 1.427(5) .
C2 C3 1.417(5) .
C2 H2 0.9500 .
C3 C4 1.426(5) .
C4 C5 1.413(5) .
C4 H4 0.9500 .
C5 C6 1.420(5) .
C5 H5 0.9500 .
C6 C7 1.419(5) .
C7 C8 1.406(5) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C21 C28 1.419(5) .
C21 C22 1.429(5) .
C22 C23 1.419(5) .
C22 H22 0.9500 .
C23 C24 1.417(5) .
C24 C25 1.406(5) .
C24 H24 0.9500 .
C25 C26 1.416(5) .
C25 H25 0.9500 .
C26 C27 1.425(5) .
C27 C28 1.407(5) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
