#------------------------------------------------------------------------------
#$Date: 2021-05-08 03:56:08 +0300 (Sat, 08 May 2021) $
#$Revision: 265047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562427.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_1562427
loop_
_publ_author_name
'Wedal, Justin C.'
'Barlow, Jeffrey M.'
'Ziller, Joseph W.'
'Yang, Jenny Y.'
'Evans, William J.'
_publ_section_title
;
 Electrochemical Studies of Tris(cyclopentadienyl) Thorium and Uranium
 Complexes in the +2, +3, and +4 Oxidation States
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01906F
_journal_year                    2021
_chemical_formula_sum            'C51 H99 Cs N2 O6 Si6 Th'
_chemical_formula_weight         1369.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                100.6711(10)
_cell_angle_beta                 104.3758(9)
_cell_angle_gamma                95.7421(10)
_cell_formula_units_Z            2
_cell_length_a                   12.1953(8)
_cell_length_b                   12.7501(8)
_cell_length_c                   22.2212(14)
_cell_measurement_reflns_used    9868
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.22
_cell_volume                     3250.2(4)
_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      133(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0464
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.6471
_exptl_absorpt_correction_T_min  0.5186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.082
_refine_diff_density_max         1.613
_refine_diff_density_min         -2.543
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         16125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0382
_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)+(0.0300P)²+8.7843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0866
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13147
_reflns_number_total             16125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01906f2.cif
_cod_data_source_block           jcw48
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1562427
_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   0.611
_shelx_estimated_absorpt_t_max   0.791
_exptl_absorpt_special_details
; 
Reflections not merged 
43962 Corrected reflections written to file jcw48s.hkl 
Estimated minimum and maximum transmission:  0.5186  0.6471 
The ratio (0.8014) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.3000 
Lambda/2 correction factor = 0.00150 
;
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.64300(2) 0.83510(2) 0.25340(2) 0.01153(4) Uani 1 1 d . . . . .
Si1 Si 0.81479(10) 0.83582(10) 0.10370(6) 0.0180(2) Uani 1 1 d . . . . .
Si2 Si 0.98437(10) 0.88717(10) 0.37116(6) 0.0185(3) Uani 1 1 d . . . . .
Si3 Si 0.42503(10) 0.96121(10) 0.11625(6) 0.0172(2) Uani 1 1 d . . . . .
Si4 Si 0.56914(10) 1.10920(10) 0.38281(6) 0.0209(3) Uani 1 1 d . . . . .
Si5 Si 0.43055(10) 0.54103(9) 0.14298(6) 0.0159(2) Uani 1 1 d . . . . .
Si6 Si 0.63017(11) 0.71056(10) 0.41203(6) 0.0202(3) Uani 1 1 d . . . . .
C1 C 0.8075(3) 0.8134(3) 0.1824(2) 0.0161(8) Uani 1 1 d . . . . .
C2 C 0.8604(3) 0.8877(3) 0.2414(2) 0.0159(8) Uani 1 1 d . . . . .
H2A H 0.8819 0.9629 0.2456 0.019 Uiso 1 1 calc R U . . .
C3 C 0.8772(3) 0.8341(3) 0.2938(2) 0.0165(9) Uani 1 1 d . . . . .
C4 C 0.8311(3) 0.7228(3) 0.2643(2) 0.0166(9) Uani 1 1 d . . . . .
H4A H 0.8289 0.6658 0.2863 0.020 Uiso 1 1 calc R U . . .
C5 C 0.7899(3) 0.7112(3) 0.1984(2) 0.0168(9) Uani 1 1 d . . . . .
H5A H 0.7556 0.6452 0.1689 0.020 Uiso 1 1 calc R U . . .
C6 C 0.9694(4) 0.8391(4) 0.1028(3) 0.0328(12) Uani 1 1 d . . . . .
H6A H 0.9788 0.8576 0.0633 0.049 Uiso 1 1 calc R U . . .
H6B H 0.9918 0.7680 0.1054 0.049 Uiso 1 1 calc R U . . .
H6C H 1.0180 0.8934 0.1393 0.049 Uiso 1 1 calc R U . . .
C7 C 0.7236(5) 0.7245(4) 0.0377(2) 0.0310(12) Uani 1 1 d . . . . .
H7A H 0.7333 0.7365 -0.0031 0.047 Uiso 1 1 calc R U . . .
H7B H 0.6430 0.7237 0.0374 0.047 Uiso 1 1 calc R U . . .
H7C H 0.7467 0.6551 0.0442 0.047 Uiso 1 1 calc R U . . .
C8 C 0.7846(4) 0.9706(4) 0.0885(2) 0.0242(10) Uani 1 1 d . . . . .
H8A H 0.7948 0.9768 0.0468 0.036 Uiso 1 1 calc R U . . .
H8B H 0.8376 1.0276 0.1216 0.036 Uiso 1 1 calc R U . . .
H8C H 0.7056 0.9782 0.0889 0.036 Uiso 1 1 calc R U . . .
C9 C 0.9606(4) 1.0205(4) 0.4120(2) 0.0280(11) Uani 1 1 d . . . . .
H9A H 1.0282 1.0531 0.4475 0.042 Uiso 1 1 calc R U . . .
H9B H 0.8935 1.0107 0.4284 0.042 Uiso 1 1 calc R U . . .
H9C H 0.9474 1.0680 0.3818 0.042 Uiso 1 1 calc R U . . .
C10 C 0.9926(4) 0.7855(4) 0.4220(2) 0.0291(11) Uani 1 1 d . . . . .
H10A H 1.0582 0.8101 0.4597 0.044 Uiso 1 1 calc R U . . .
H10B H 1.0018 0.7161 0.3978 0.044 Uiso 1 1 calc R U . . .
H10C H 0.9220 0.7768 0.4354 0.044 Uiso 1 1 calc R U . . .
C11 C 1.1290(4) 0.9112(4) 0.3562(3) 0.0298(11) Uani 1 1 d . . . . .
H11A H 1.1860 0.9468 0.3962 0.045 Uiso 1 1 calc R U . . .
H11B H 1.1260 0.9573 0.3253 0.045 Uiso 1 1 calc R U . . .
H11C H 1.1503 0.8419 0.3393 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5303(3) 0.9806(3) 0.1946(2) 0.0157(8) Uani 1 1 d . . . . .
C13 C 0.4973(3) 0.9870(3) 0.2529(2) 0.0155(8) Uani 1 1 d . . . . .
H13A H 0.4232 0.9602 0.2551 0.019 Uiso 1 1 calc R U . . .
C14 C 0.5895(4) 1.0386(3) 0.3066(2) 0.0175(9) Uani 1 1 d . . . . .
C15 C 0.6823(4) 1.0647(3) 0.2811(2) 0.0178(9) Uani 1 1 d . . . . .
H15A H 0.7566 1.1000 0.3056 0.021 Uiso 1 1 calc R U . . .
C16 C 0.6483(4) 1.0309(3) 0.2153(2) 0.0168(9) Uani 1 1 d . . . . .
H16A H 0.6957 1.0398 0.1880 0.020 Uiso 1 1 calc R U . . .
C17 C 0.4102(4) 1.0992(4) 0.1006(2) 0.0263(10) Uani 1 1 d . . . . .
H17A H 0.3453 1.0939 0.0633 0.039 Uiso 1 1 calc R U . . .
H17B H 0.4806 1.1303 0.0926 0.039 Uiso 1 1 calc R U . . .
H17C H 0.3969 1.1454 0.1377 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2827(4) 0.8954(4) 0.1197(2) 0.0225(10) Uani 1 1 d . . . . .
H18A H 0.2226 0.9038 0.0832 0.034 Uiso 1 1 calc R U . . .
H18B H 0.2667 0.9296 0.1593 0.034 Uiso 1 1 calc R U . . .
H18C H 0.2846 0.8184 0.1186 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4582(4) 0.8799(4) 0.0458(2) 0.0275(11) Uani 1 1 d . . . . .
H19A H 0.3934 0.8715 0.0081 0.041 Uiso 1 1 calc R U . . .
H19B H 0.4719 0.8085 0.0537 0.041 Uiso 1 1 calc R U . . .
H19C H 0.5268 0.9169 0.0388 0.041 Uiso 1 1 calc R U . . .
C20 C 0.7057(4) 1.1519(5) 0.4479(2) 0.0359(13) Uani 1 1 d . . . . .
H20A H 0.6940 1.2061 0.4823 0.054 Uiso 1 1 calc R U . . .
H20B H 0.7655 1.1831 0.4311 0.054 Uiso 1 1 calc R U . . .
H20C H 0.7292 1.0891 0.4643 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5089(5) 1.2354(4) 0.3675(3) 0.0331(12) Uani 1 1 d . . . . .
H21A H 0.4913 1.2727 0.4059 0.050 Uiso 1 1 calc R U . . .
H21B H 0.4387 1.2159 0.3323 0.050 Uiso 1 1 calc R U . . .
H21C H 0.5653 1.2832 0.3565 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4612(4) 1.0301(4) 0.4102(2) 0.0291(11) Uani 1 1 d . . . . .
H22A H 0.4443 1.0756 0.4464 0.044 Uiso 1 1 calc R U . . .
H22B H 0.4918 0.9671 0.4232 0.044 Uiso 1 1 calc R U . . .
H22C H 0.3907 1.0059 0.3754 0.044 Uiso 1 1 calc R U . . .
C23 C 0.4835(3) 0.6451(3) 0.2177(2) 0.0155(8) Uani 1 1 d . . . . .
C24 C 0.5697(3) 0.6381(3) 0.2732(2) 0.0164(9) Uani 1 1 d . . . . .
H24A H 0.6246 0.5902 0.2733 0.020 Uiso 1 1 calc R U . . .
C25 C 0.5629(4) 0.7125(3) 0.3287(2) 0.0179(9) Uani 1 1 d . . . . .
C26 C 0.4686(3) 0.7660(3) 0.3049(2) 0.0171(9) Uani 1 1 d . . . . .
H26A H 0.4414 0.8207 0.3300 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4226(3) 0.7263(3) 0.2396(2) 0.0159(8) Uani 1 1 d . . . . .
H27A H 0.3598 0.7501 0.2137 0.019 Uiso 1 1 calc R U . . .
C28 C 0.5421(4) 0.5014(4) 0.1036(2) 0.0258(10) Uani 1 1 d . . . . .
H28A H 0.5090 0.4390 0.0682 0.039 Uiso 1 1 calc R U . . .
H28B H 0.6053 0.4824 0.1345 0.039 Uiso 1 1 calc R U . . .
H28C H 0.5707 0.5619 0.0873 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3148(4) 0.5847(4) 0.0854(2) 0.0291(11) Uani 1 1 d . . . . .
H29A H 0.2848 0.5268 0.0471 0.044 Uiso 1 1 calc R U . . .
H29B H 0.3458 0.6496 0.0737 0.044 Uiso 1 1 calc R U . . .
H29C H 0.2530 0.6007 0.1049 0.044 Uiso 1 1 calc R U . . .
C30 C 0.3644(4) 0.4165(4) 0.1628(2) 0.0255(10) Uani 1 1 d . . . . .
H30A H 0.3448 0.3567 0.1253 0.038 Uiso 1 1 calc R U . . .
H30B H 0.2948 0.4307 0.1754 0.038 Uiso 1 1 calc R U . . .
H30C H 0.4191 0.3972 0.1979 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5188(5) 0.6655(5) 0.4503(3) 0.0410(14) Uani 1 1 d . . . . .
H31A H 0.5558 0.6602 0.4939 0.062 Uiso 1 1 calc R U . . .
H31B H 0.4768 0.5946 0.4258 0.062 Uiso 1 1 calc R U . . .
H31C H 0.4653 0.7179 0.4511 0.062 Uiso 1 1 calc R U . . .
C32 C 0.7271(4) 0.6064(4) 0.4117(2) 0.0302(11) Uani 1 1 d . . . . .
H32A H 0.7758 0.6129 0.4550 0.045 Uiso 1 1 calc R U . . .
H32B H 0.7752 0.6172 0.3834 0.045 Uiso 1 1 calc R U . . .
H32C H 0.6812 0.5343 0.3967 0.045 Uiso 1 1 calc R U . . .
C33 C 0.7084(4) 0.8428(4) 0.4629(2) 0.0271(11) Uani 1 1 d . . . . .
H33A H 0.7446 0.8332 0.5058 0.041 Uiso 1 1 calc R U . . .
H33B H 0.6544 0.8944 0.4654 0.041 Uiso 1 1 calc R U . . .
H33C H 0.7674 0.8703 0.4444 0.041 Uiso 1 1 calc R U . . .
Cs1 Cs 0.00910(2) 0.36625(2) 0.23631(2) 0.02551(7) Uani 1 1 d . . . . .
O1 O -0.2370(3) 0.3554(2) 0.17898(15) 0.0228(7) Uani 1 1 d . . . . .
O2 O -0.1526(3) 0.3362(3) 0.31249(16) 0.0274(7) Uani 1 1 d . . . . .
O3 O 0.0571(3) 0.1849(3) 0.14862(15) 0.0237(7) Uani 1 1 d . . . . .
O4 O 0.1757(3) 0.2289(3) 0.28495(16) 0.0261(7) Uani 1 1 d . . . . .
O5 O 0.0812(3) 0.5370(3) 0.17592(17) 0.0288(8) Uani 1 1 d . . . . .
O6 O 0.1337(3) 0.5736(3) 0.31676(16) 0.0290(8) Uani 1 1 d . . . . .
N1 N -0.0817(3) 0.3438(3) 0.09183(18) 0.0211(8) Uani 1 1 d . . . . .
N2 N 0.1007(4) 0.3884(3) 0.38070(19) 0.0291(10) Uani 1 1 d . . . . .
C34 C -0.2047(4) 0.3508(4) 0.0767(2) 0.0262(10) Uani 1 1 d . . . . .
H34A H -0.2398 0.3182 0.0309 0.031 Uiso 1 1 calc R U . . .
H34B H -0.2143 0.4279 0.0838 0.031 Uiso 1 1 calc R U . . .
C35 C -0.2682(4) 0.2951(4) 0.1155(2) 0.0233(10) Uani 1 1 d . . . . .
H35A H -0.3518 0.2890 0.0969 0.028 Uiso 1 1 calc R U . . .
H35B H -0.2489 0.2213 0.1146 0.028 Uiso 1 1 calc R U . . .
C36 C -0.3034(4) 0.3145(4) 0.2165(2) 0.0284(11) Uani 1 1 d . . . . .
H36A H -0.3013 0.2362 0.2128 0.034 Uiso 1 1 calc R U . . .
H36B H -0.3841 0.3248 0.2007 0.034 Uiso 1 1 calc R U . . .
C37 C -0.2561(4) 0.3730(4) 0.2848(3) 0.0309(11) Uani 1 1 d . . . . .
H37A H -0.2408 0.4517 0.2873 0.037 Uiso 1 1 calc R U . . .
H37B H -0.3129 0.3600 0.3086 0.037 Uiso 1 1 calc R U . . .
C38 C -0.1056(5) 0.3888(5) 0.3779(3) 0.0359(13) Uani 1 1 d . . . . .
H38A H -0.1608 0.3731 0.4023 0.043 Uiso 1 1 calc R U . . .
H38B H -0.0916 0.4680 0.3818 0.043 Uiso 1 1 calc R U . . .
C39 C 0.0057(5) 0.3498(5) 0.4050(2) 0.0365(13) Uani 1 1 d . . . . .
H39A H 0.0280 0.3742 0.4519 0.044 Uiso 1 1 calc R U . . .
H39B H -0.0071 0.2699 0.3947 0.044 Uiso 1 1 calc R U . . .
C40 C -0.0632(5) 0.2376(4) 0.0598(2) 0.0294(11) Uani 1 1 d . . . . .
H40A H -0.0714 0.2379 0.0144 0.035 Uiso 1 1 calc R U . . .
H40B H -0.1241 0.1818 0.0617 0.035 Uiso 1 1 calc R U . . .
C41 C 0.0516(4) 0.2062(4) 0.0875(2) 0.0287(11) Uani 1 1 d . . . . .
H41A H 0.0628 0.1411 0.0590 0.034 Uiso 1 1 calc R U . . .
H41B H 0.1134 0.2655 0.0910 0.034 Uiso 1 1 calc R U . . .
C42 C 0.1628(4) 0.1524(4) 0.1763(2) 0.0275(11) Uani 1 1 d . . . . .
H42A H 0.2268 0.2104 0.1813 0.033 Uiso 1 1 calc R U . . .
H42B H 0.1738 0.0868 0.1482 0.033 Uiso 1 1 calc R U . . .
C43 C 0.1625(4) 0.1294(4) 0.2402(2) 0.0286(11) Uani 1 1 d . . . . .
H43A H 0.0896 0.0842 0.2369 0.034 Uiso 1 1 calc R U . . .
H43B H 0.2261 0.0895 0.2546 0.034 Uiso 1 1 calc R U . . .
C44 C 0.1687(5) 0.2138(4) 0.3456(2) 0.0330(12) Uani 1 1 d . . . . .
H44A H 0.2252 0.1678 0.3615 0.040 Uiso 1 1 calc R U . . .
H44B H 0.0913 0.1769 0.3421 0.040 Uiso 1 1 calc R U . . .
C45 C 0.1925(5) 0.3213(4) 0.3914(3) 0.0363(13) Uani 1 1 d . . . . .
H45A H 0.2060 0.3089 0.4351 0.044 Uiso 1 1 calc R U . . .
H45B H 0.2639 0.3622 0.3887 0.044 Uiso 1 1 calc R U . . .
C46 C -0.0196(4) 0.4312(4) 0.0727(2) 0.0276(11) Uani 1 1 d . . . . .
H46A H -0.0636 0.4378 0.0300 0.033 Uiso 1 1 calc R U . . .
H46B H 0.0553 0.4113 0.0691 0.033 Uiso 1 1 calc R U . . .
C47 C 0.0008(4) 0.5397(4) 0.1179(3) 0.0306(11) Uani 1 1 d . . . . .
H47A H 0.0306 0.5965 0.0987 0.037 Uiso 1 1 calc R U . . .
H47B H -0.0722 0.5567 0.1262 0.037 Uiso 1 1 calc R U . . .
C48 C 0.1102(4) 0.6387(4) 0.2206(3) 0.0301(12) Uani 1 1 d . . . . .
H48A H 0.0401 0.6621 0.2300 0.036 Uiso 1 1 calc R U . . .
H48B H 0.1454 0.6941 0.2023 0.036 Uiso 1 1 calc R U . . .
C49 C 0.1922(4) 0.6272(4) 0.2802(3) 0.0342(13) Uani 1 1 d . . . . .
H49A H 0.2514 0.5852 0.2694 0.041 Uiso 1 1 calc R U . . .
H49B H 0.2310 0.6995 0.3056 0.041 Uiso 1 1 calc R U . . .
C50 C 0.2105(5) 0.5604(5) 0.3738(3) 0.0405(14) Uani 1 1 d . . . . .
H50A H 0.2495 0.6321 0.4002 0.049 Uiso 1 1 calc R U . . .
H50B H 0.2696 0.5183 0.3631 0.049 Uiso 1 1 calc R U . . .
C51 C 0.1461(5) 0.5030(4) 0.4104(2) 0.0383(14) Uani 1 1 d . . . . .
H51A H 0.1975 0.5074 0.4533 0.046 Uiso 1 1 calc R U . . .
H51B H 0.0814 0.5413 0.4160 0.046 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'
N N 0.0061 0.0033 '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'
Cs Cs -0.3680 2.1192 '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
_geom_angle_publ_flag
Cnt1 Th1 Cnt2 119.7 . . ?
Cnt1 Th1 Cnt3 122.7 . . ?
Cnt2 Th1 Cnt3 117.6 . . ?
C24 Th1 C12 132.66(12) . . ?
C24 Th1 C13 117.94(12) . . ?
C12 Th1 C13 30.33(12) . . ?
C24 Th1 C2 121.81(13) . . ?
C12 Th1 C2 100.86(13) . . ?
C13 Th1 C2 120.14(13) . . ?
C24 Th1 C25 30.24(13) . . ?
C12 Th1 C25 126.02(13) . . ?
C13 Th1 C25 99.55(13) . . ?
C2 Th1 C25 131.41(13) . . ?
C24 Th1 C3 98.37(12) . . ?
C12 Th1 C3 128.34(13) . . ?
C13 Th1 C3 136.89(12) . . ?
C2 Th1 C3 30.11(13) . . ?
C25 Th1 C3 101.48(13) . . ?
C24 Th1 C16 162.80(12) . . ?
C12 Th1 C16 30.15(12) . . ?
C13 Th1 C16 48.30(12) . . ?
C2 Th1 C16 73.40(12) . . ?
C25 Th1 C16 145.92(13) . . ?
C3 Th1 C16 98.59(12) . . ?
C24 Th1 C26 48.13(13) . . ?
C12 Th1 C26 96.27(13) . . ?
C13 Th1 C26 71.84(13) . . ?
C2 Th1 C26 159.78(13) . . ?
C25 Th1 C26 29.85(12) . . ?
C3 Th1 C26 129.90(13) . . ?
C16 Th1 C26 120.12(12) . . ?
C24 Th1 C23 29.96(12) . . ?
C12 Th1 C23 104.84(12) . . ?
C13 Th1 C23 100.12(12) . . ?
C2 Th1 C23 134.52(12) . . ?
C25 Th1 C23 50.35(12) . . ?
C3 Th1 C23 122.23(12) . . ?
C16 Th1 C23 133.93(12) . . ?
C26 Th1 C23 48.49(12) . . ?
C24 Th1 C4 73.85(12) . . ?
C12 Th1 C4 145.38(12) . . ?
C13 Th1 C4 166.64(12) . . ?
C2 Th1 C4 48.05(12) . . ?
C25 Th1 C4 88.25(13) . . ?
C3 Th1 C4 29.87(12) . . ?
C16 Th1 C4 121.28(12) . . ?
C26 Th1 C4 117.51(13) . . ?
C23 Th1 C4 93.21(12) . . ?
C24 Th1 C27 47.97(12) . . ?
C12 Th1 C27 85.41(12) . . ?
C13 Th1 C27 72.52(12) . . ?
C2 Th1 C27 163.09(12) . . ?
C25 Th1 C27 49.06(12) . . ?
C3 Th1 C27 146.21(12) . . ?
C16 Th1 C27 115.19(12) . . ?
C26 Th1 C27 28.73(12) . . ?
C23 Th1 C27 29.22(12) . . ?
C4 Th1 C27 120.43(12) . . ?
C24 Th1 C15 154.28(13) . . ?
C12 Th1 C15 48.83(12) . . ?
C13 Th1 C15 47.46(12) . . ?
C2 Th1 C15 75.59(12) . . ?
C25 Th1 C15 124.23(13) . . ?
C3 Th1 C15 89.87(12) . . ?
C16 Th1 C15 28.57(12) . . ?
C26 Th1 C15 108.78(12) . . ?
C23 Th1 C15 147.57(12) . . ?
C4 Th1 C15 119.20(12) . . ?
C27 Th1 C15 119.24(12) . . ?
C24 Th1 C1 109.50(12) . . ?
C12 Th1 C1 97.55(12) . . ?
C13 Th1 C1 126.27(12) . . ?
C2 Th1 C1 29.39(12) . . ?
C25 Th1 C1 133.90(13) . . ?
C3 Th1 C1 49.70(12) . . ?
C16 Th1 C1 79.73(12) . . ?
C26 Th1 C1 156.69(12) . . ?
C23 Th1 C1 109.48(12) . . ?
C4 Th1 C1 48.11(12) . . ?
C27 Th1 C1 134.72(12) . . ?
C15 Th1 C1 94.44(12) . . ?
C24 Th1 C5 80.91(12) . . ?
C12 Th1 C5 121.91(12) . . ?
C13 Th1 C5 152.24(13) . . ?
C2 Th1 C5 47.54(12) . . ?
C25 Th1 C5 105.45(13) . . ?
C3 Th1 C5 48.73(12) . . ?
C16 Th1 C5 108.50(12) . . ?
C26 Th1 C5 128.95(12) . . ?
C23 Th1 C5 86.98(12) . . ?
C4 Th1 C5 28.59(12) . . ?
C27 Th1 C5 115.91(12) . . ?
C15 Th1 C5 121.64(12) . . ?
C1 Th1 C5 28.93(12) . . ?
C24 Th1 C14 126.84(13) . . ?
C12 Th1 C14 49.87(12) . . ?
C13 Th1 C14 29.28(12) . . ?
C2 Th1 C14 103.15(12) . . ?
C25 Th1 C14 98.67(13) . . ?
C3 Th1 C14 109.92(12) . . ?
C16 Th1 C14 48.25(13) . . ?
C26 Th1 C14 79.88(12) . . ?
C23 Th1 C14 122.13(12) . . ?
C4 Th1 C14 139.06(12) . . ?
C27 Th1 C14 92.92(12) . . ?
C15 Th1 C14 28.92(12) . . ?
C1 Th1 C14 123.25(12) . . ?
C5 Th1 C14 150.32(12) . . ?
C1 Si1 C8 115.2(2) . . ?
C1 Si1 C7 111.6(2) . . ?
C8 Si1 C7 110.8(2) . . ?
C1 Si1 C6 106.6(2) . . ?
C8 Si1 C6 102.7(2) . . ?
C7 Si1 C6 109.3(2) . . ?
C3 Si2 C9 112.4(2) . . ?
C3 Si2 C10 110.8(2) . . ?
C9 Si2 C10 112.7(2) . . ?
C3 Si2 C11 108.2(2) . . ?
C9 Si2 C11 105.8(2) . . ?
C10 Si2 C11 106.6(2) . . ?
C12 Si3 C19 117.8(2) . . ?
C12 Si3 C17 106.6(2) . . ?
C19 Si3 C17 107.2(2) . . ?
C12 Si3 C18 109.5(2) . . ?
C19 Si3 C18 106.8(2) . . ?
C17 Si3 C18 108.7(2) . . ?
C14 Si4 C22 113.0(2) . . ?
C14 Si4 C20 113.2(2) . . ?
C22 Si4 C20 110.0(3) . . ?
C14 Si4 C21 106.7(2) . . ?
C22 Si4 C21 106.0(2) . . ?
C20 Si4 C21 107.5(3) . . ?
C23 Si5 C28 114.9(2) . . ?
C23 Si5 C29 110.7(2) . . ?
C28 Si5 C29 109.1(2) . . ?
C23 Si5 C30 107.5(2) . . ?
C28 Si5 C30 107.4(2) . . ?
C29 Si5 C30 106.8(2) . . ?
C25 Si6 C33 115.2(2) . . ?
C25 Si6 C32 107.3(2) . . ?
C33 Si6 C32 111.0(2) . . ?
C25 Si6 C31 109.9(2) . . ?
C33 Si6 C31 106.4(2) . . ?
C32 Si6 C31 106.7(3) . . ?
C5 C1 C2 105.2(4) . . ?
C5 C1 Si1 125.8(3) . . ?
C2 C1 Si1 124.9(3) . . ?
C5 C1 Th1 75.7(2) . . ?
C2 C1 Th1 71.8(2) . . ?
Si1 C1 Th1 134.8(2) . . ?
C1 C2 C3 111.4(4) . . ?
C1 C2 Th1 78.8(2) . . ?
C3 C2 Th1 75.6(2) . . ?
C2 C3 C4 104.0(4) . . ?
C2 C3 Si2 124.2(3) . . ?
C4 C3 Si2 127.4(3) . . ?
C2 C3 Th1 74.3(2) . . ?
C4 C3 Th1 76.3(2) . . ?
Si2 C3 Th1 132.5(2) . . ?
C5 C4 C3 109.9(4) . . ?
C5 C4 Th1 77.5(2) . . ?
C3 C4 Th1 73.9(2) . . ?
C4 C5 C1 109.5(4) . . ?
C4 C5 Th1 73.9(2) . . ?
C1 C5 Th1 75.3(2) . . ?
C16 C12 C13 103.8(4) . . ?
C16 C12 Si3 129.6(3) . . ?
C13 C12 Si3 122.6(3) . . ?
C16 C12 Th1 76.2(2) . . ?
C13 C12 Th1 75.1(2) . . ?
Si3 C12 Th1 130.75(19) . . ?
C14 C13 C12 111.4(4) . . ?
C14 C13 Th1 79.2(2) . . ?
C12 C13 Th1 74.5(2) . . ?
C13 C14 C15 104.9(4) . . ?
C13 C14 Si4 123.3(3) . . ?
C15 C14 Si4 126.2(3) . . ?
C13 C14 Th1 71.6(2) . . ?
C15 C14 Th1 75.1(2) . . ?
Si4 C14 Th1 138.6(2) . . ?
C16 C15 C14 110.1(4) . . ?
C16 C15 Th1 73.3(2) . . ?
C14 C15 Th1 76.0(2) . . ?
C15 C16 C12 109.8(4) . . ?
C15 C16 Th1 78.2(2) . . ?
C12 C16 Th1 73.7(2) . . ?
C27 C23 C24 104.7(4) . . ?
C27 C23 Si5 125.6(3) . . ?
C24 C23 Si5 126.4(3) . . ?
C27 C23 Th1 75.9(2) . . ?
C24 C23 Th1 72.2(2) . . ?
Si5 C23 Th1 132.6(2) . . ?
C23 C24 C25 111.6(4) . . ?
C23 C24 Th1 77.8(2) . . ?
C25 C24 Th1 76.3(2) . . ?
C26 C25 C24 103.6(4) . . ?
C26 C25 Si6 127.4(3) . . ?
C24 C25 Si6 126.8(3) . . ?
C26 C25 Th1 76.1(2) . . ?
C24 C25 Th1 73.4(2) . . ?
Si6 C25 Th1 127.8(2) . . ?
C27 C26 C25 110.3(4) . . ?
C27 C26 Th1 76.5(2) . . ?
C25 C26 Th1 74.1(2) . . ?
C26 C27 C23 109.8(4) . . ?
C26 C27 Th1 74.8(2) . . ?
C23 C27 Th1 74.9(2) . . ?
O6 Cs1 O5 60.88(10) . . ?
O6 Cs1 O1 117.03(9) . . ?
O5 Cs1 O1 95.39(9) . . ?
O6 Cs1 O2 95.79(9) . . ?
O5 Cs1 O2 135.79(9) . . ?
O1 Cs1 O2 60.38(9) . . ?
O6 Cs1 O3 137.09(9) . . ?
O5 Cs1 O3 96.65(9) . . ?
O1 Cs1 O3 100.03(9) . . ?
O2 Cs1 O3 122.23(9) . . ?
O6 Cs1 O4 97.59(9) . . ?
O5 Cs1 O4 119.05(9) . . ?
O1 Cs1 O4 140.46(9) . . ?
O2 Cs1 O4 99.77(9) . . ?
O3 Cs1 O4 59.79(9) . . ?
O6 Cs1 N2 60.24(11) . . ?
O5 Cs1 N2 120.16(11) . . ?
O1 Cs1 N2 119.84(10) . . ?
O2 Cs1 N2 60.42(11) . . ?
O3 Cs1 N2 119.56(10) . . ?
O4 Cs1 N2 60.60(10) . . ?
O6 Cs1 N1 119.77(10) . . ?
O5 Cs1 N1 59.81(10) . . ?
O1 Cs1 N1 60.35(9) . . ?
O2 Cs1 N1 119.75(10) . . ?
O3 Cs1 N1 60.28(9) . . ?
O4 Cs1 N1 119.22(9) . . ?
N2 Cs1 N1 179.80(11) . . ?
C35 O1 C36 112.5(3) . . ?
C35 O1 Cs1 110.0(2) . . ?
C36 O1 Cs1 111.6(3) . . ?
C37 O2 C38 111.7(4) . . ?
C37 O2 Cs1 108.7(3) . . ?
C38 O2 Cs1 112.3(3) . . ?
C42 O3 C41 112.3(4) . . ?
C42 O3 Cs1 110.8(3) . . ?
C41 O3 Cs1 112.9(3) . . ?
C44 O4 C43 112.8(4) . . ?
C44 O4 Cs1 110.5(3) . . ?
C43 O4 Cs1 111.3(3) . . ?
C47 O5 C48 113.1(4) . . ?
C47 O5 Cs1 113.1(3) . . ?
C48 O5 Cs1 110.0(3) . . ?
C49 O6 C50 111.6(4) . . ?
C49 O6 Cs1 108.2(3) . . ?
C50 O6 Cs1 112.0(3) . . ?
C34 N1 C46 110.3(4) . . ?
C34 N1 C40 110.0(4) . . ?
C46 N1 C40 110.5(4) . . ?
C34 N1 Cs1 108.5(3) . . ?
C46 N1 Cs1 109.1(3) . . ?
C40 N1 Cs1 108.3(3) . . ?
C39 N2 C51 111.0(4) . . ?
C39 N2 C45 110.6(4) . . ?
C51 N2 C45 110.6(4) . . ?
C39 N2 Cs1 108.3(3) . . ?
C51 N2 Cs1 108.6(3) . . ?
C45 N2 Cs1 107.6(3) . . ?
N1 C34 C35 114.0(4) . . ?
N1 C34 Cs1 50.0(2) . . ?
C35 C34 Cs1 73.3(2) . . ?
O1 C35 C34 109.5(4) . . ?
O1 C35 Cs1 48.72(19) . . ?
C34 C35 Cs1 83.4(3) . . ?
O1 C36 C37 109.6(4) . . ?
O1 C36 Cs1 47.4(2) . . ?
C37 C36 Cs1 76.6(3) . . ?
O2 C37 C36 109.9(4) . . ?
O2 C37 Cs1 49.6(2) . . ?
C36 C37 Cs1 79.9(3) . . ?
O2 C38 C39 110.0(4) . . ?
O2 C38 Cs1 46.9(2) . . ?
C39 C38 Cs1 81.3(3) . . ?
N2 C39 C38 113.8(4) . . ?
N2 C39 Cs1 50.1(2) . . ?
C38 C39 Cs1 75.5(3) . . ?
N1 C40 C41 114.8(4) . . ?
N1 C40 Cs1 50.1(2) . . ?
C41 C40 Cs1 75.8(3) . . ?
O3 C41 C40 109.9(4) . . ?
O3 C41 Cs1 46.6(2) . . ?
C40 C41 Cs1 81.1(3) . . ?
O3 C42 C43 109.7(4) . . ?
O3 C42 Cs1 48.2(2) . . ?
C43 C42 Cs1 79.0(2) . . ?
O4 C43 C42 109.3(4) . . ?
O4 C43 Cs1 47.7(2) . . ?
C42 C43 Cs1 77.6(2) . . ?
O4 C44 C45 109.7(4) . . ?
O4 C44 Cs1 48.4(2) . . ?
C45 C44 Cs1 82.2(3) . . ?
N2 C45 C44 114.9(4) . . ?
N2 C45 Cs1 50.6(2) . . ?
C44 C45 Cs1 74.7(3) . . ?
N1 C46 C47 114.2(4) . . ?
N1 C46 Cs1 49.6(2) . . ?
C47 C46 Cs1 75.1(3) . . ?
O5 C47 C46 109.3(4) . . ?
O5 C47 Cs1 46.4(2) . . ?
C46 C47 Cs1 81.8(3) . . ?
O5 C48 C49 109.1(4) . . ?
O5 C48 Cs1 48.6(2) . . ?
C49 C48 Cs1 76.8(3) . . ?
O6 C49 C48 110.5(4) . . ?
O6 C49 Cs1 50.0(2) . . ?
C48 C49 Cs1 79.7(3) . . ?
O6 C50 C51 110.0(4) . . ?
O6 C50 Cs1 47.2(2) . . ?
C51 C50 Cs1 82.3(3) . . ?
N2 C51 C50 114.8(4) . . ?
N2 C51 Cs1 49.9(2) . . ?
C50 C51 Cs1 74.7(3) . . ?
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
Th1 Cnt1 2.534 . ?
Th1 Cnt2 2.522 . ?
Th1 Cnt3 2.507 . ?
Th1 C24 2.731(4) . ?
Th1 C12 2.749(4) . ?
Th1 C13 2.756(4) . ?
Th1 C2 2.759(4) . ?
Th1 C25 2.769(4) . ?
Th1 C3 2.776(4) . ?
Th1 C16 2.782(4) . ?
Th1 C26 2.795(4) . ?
Th1 C23 2.804(4) . ?
Th1 C4 2.807(4) . ?
Th1 C27 2.816(4) . ?
Th1 C15 2.843(4) . ?
Th1 C1 2.848(4) . ?
Th1 C5 2.853(4) . ?
Th1 C14 2.854(4) . ?
Si1 C1 1.844(4) . ?
Si1 C8 1.867(5) . ?
Si1 C7 1.872(5) . ?
Si1 C6 1.887(5) . ?
Si2 C3 1.843(4) . ?
Si2 C9 1.860(5) . ?
Si2 C10 1.866(5) . ?
Si2 C11 1.880(5) . ?
Si3 C12 1.846(4) . ?
Si3 C19 1.867(5) . ?
Si3 C17 1.873(5) . ?
Si3 C18 1.876(5) . ?
Si4 C14 1.851(4) . ?
Si4 C22 1.866(5) . ?
Si4 C20 1.868(5) . ?
Si4 C21 1.887(5) . ?
Si5 C23 1.847(4) . ?
Si5 C28 1.853(5) . ?
Si5 C29 1.862(5) . ?
Si5 C30 1.883(5) . ?
Si6 C25 1.837(5) . ?
Si6 C33 1.862(5) . ?
Si6 C32 1.865(5) . ?
Si6 C31 1.870(5) . ?
C1 C5 1.424(6) . ?
C1 C2 1.425(6) . ?
C2 C3 1.438(6) . ?
C3 C4 1.439(6) . ?
C4 C5 1.398(6) . ?
C12 C16 1.438(6) . ?
C12 C13 1.440(6) . ?
C13 C14 1.421(6) . ?
C14 C15 1.423(6) . ?
C15 C16 1.389(6) . ?
C23 C27 1.418(6) . ?
C23 C24 1.432(6) . ?
C24 C25 1.435(6) . ?
C25 C26 1.433(6) . ?
C26 C27 1.392(6) . ?
Cs1 O6 2.931(3) . ?
Cs1 O5 2.933(3) . ?
Cs1 O1 2.933(3) . ?
Cs1 O2 2.941(3) . ?
Cs1 O3 2.942(3) . ?
Cs1 O4 2.947(3) . ?
Cs1 N2 3.073(4) . ?
Cs1 N1 3.073(4) . ?
O1 C35 1.414(5) . ?
O1 C36 1.426(5) . ?
O2 C37 1.426(6) . ?
O2 C38 1.429(6) . ?
O3 C42 1.420(5) . ?
O3 C41 1.421(6) . ?
O4 C44 1.418(6) . ?
O4 C43 1.427(6) . ?
O5 C47 1.421(6) . ?
O5 C48 1.431(6) . ?
O6 C49 1.425(6) . ?
O6 C50 1.426(6) . ?
N1 C34 1.469(6) . ?
N1 C46 1.471(6) . ?
N1 C40 1.474(6) . ?
N2 C39 1.473(7) . ?
N2 C51 1.475(7) . ?
N2 C45 1.476(6) . ?
C34 C35 1.515(7) . ?
C36 C37 1.501(7) . ?
C38 C39 1.514(7) . ?
C40 C41 1.508(7) . ?
C42 C43 1.501(7) . ?
C44 C45 1.502(7) . ?
C46 C47 1.508(7) . ?
C48 C49 1.490(8) . ?
C50 C51 1.497(8) . ?
