#------------------------------------------------------------------------------
#$Date: 2021-05-08 03:56:08 +0300 (Sat, 08 May 2021) $
#$Revision: 265047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/24/1562428.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_1562428
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 N2 O6 Rb Si6 Th'
_chemical_formula_weight         1322.37
_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                100.6648(13)
_cell_angle_beta                 104.4725(13)
_cell_angle_gamma                95.7340(13)
_cell_formula_units_Z            2
_cell_length_a                   12.1971(13)
_cell_length_b                   12.7473(13)
_cell_length_c                   22.242(2)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    88(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.46
_cell_volume                     3251.6(6)
_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 0.999
_diffrn_measured_fraction_theta_max 0.912
_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  0.0213
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_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       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40057
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.044
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    3.189
_exptl_absorpt_correction_T_max  0.4085
_exptl_absorpt_correction_T_min  0.2845
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS 2014/5'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.435
_exptl_crystal_size_mid          0.316
_exptl_crystal_size_min          0.296
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         15844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0227P)²+1.2964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14524
_reflns_number_total             15844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc01906f2.cif
_cod_data_source_block           nrr6
_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               1562428
_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   0.338
_shelx_estimated_absorpt_t_max   0.452
_exptl_absorpt_special_details
; 
Reflections not merged 
40057 Corrected reflections written to file nrr6s.hkl 
Estimated minimum and maximum transmission:  0.2845  0.4085 
The ratio (0.6965) of these values is more reliable than their absolute values 
Additional spherical absorption correction applied with mu*r =  0.2500 
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 0.35675(2) 0.16505(2) 0.74631(2) 0.01062(2) Uani 1 1 d . . . . .
Si1 Si 0.01506(5) 0.11270(5) 0.62839(3) 0.01648(11) Uani 1 1 d . . . . .
Si2 Si 0.18611(5) 0.16548(5) 0.89653(3) 0.01626(11) Uani 1 1 d . . . . .
Si3 Si 0.36932(5) 0.29039(5) 0.58765(3) 0.01749(12) Uani 1 1 d . . . . .
Si4 Si 0.57042(5) 0.45934(4) 0.85693(3) 0.01455(11) Uani 1 1 d . . . . .
Si5 Si 0.43045(5) -0.10939(5) 0.61669(3) 0.01807(12) Uani 1 1 d . . . . .
Si6 Si 0.57458(5) 0.03816(4) 0.88352(3) 0.01549(11) Uani 1 1 d . . . . .
C1 C 0.12227(16) 0.16615(16) 0.70606(9) 0.0151(4) Uani 1 1 d . . . . .
C2 C 0.13939(16) 0.11250(16) 0.75848(9) 0.0143(4) Uani 1 1 d . . . . .
H2A H 0.1030 0.0370 0.7552 0.017 Uiso 1 1 calc R U . . .
C3 C 0.19283(16) 0.18762(16) 0.81759(9) 0.0146(4) Uani 1 1 d . . . . .
C4 C 0.20988(16) 0.28969(16) 0.80108(9) 0.0149(4) Uani 1 1 d . . . . .
H4A H 0.2359 0.3606 0.8323 0.018 Uiso 1 1 calc R U . . .
C5 C 0.16816(16) 0.27763(16) 0.73511(9) 0.0144(4) Uani 1 1 d . . . . .
H5A H 0.1580 0.3388 0.7128 0.017 Uiso 1 1 calc R U . . .
C6 C -0.13013(18) 0.08859(19) 0.64315(11) 0.0264(5) Uani 1 1 d . . . . .
H6A H -0.1275 0.0417 0.6736 0.040 Uiso 1 1 calc R U . . .
H6B H -0.1873 0.0537 0.6030 0.040 Uiso 1 1 calc R U . . .
H6C H -0.1511 0.1578 0.6605 0.040 Uiso 1 1 calc R U . . .
C7 C 0.04023(19) -0.02082(18) 0.58687(11) 0.0242(5) Uani 1 1 d . . . . .
H7A H 0.1091 -0.0104 0.5722 0.036 Uiso 1 1 calc R U . . .
H7B H -0.0260 -0.0523 0.5503 0.036 Uiso 1 1 calc R U . . .
H7C H 0.0508 -0.0696 0.6164 0.036 Uiso 1 1 calc R U . . .
C8 C 0.00633(19) 0.21444(19) 0.57741(10) 0.0254(5) Uani 1 1 d . . . . .
H8A H 0.0768 0.2232 0.5640 0.038 Uiso 1 1 calc R U . . .
H8B H -0.0029 0.2839 0.6017 0.038 Uiso 1 1 calc R U . . .
H8C H -0.0595 0.1897 0.5398 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2780(2) 0.27622(18) 0.96235(10) 0.0277(5) Uani 1 1 d . . . . .
H9A H 0.2579 0.3461 0.9548 0.041 Uiso 1 1 calc R U . . .
H9B H 0.3587 0.2743 0.9639 0.041 Uiso 1 1 calc R U . . .
H9C H 0.2654 0.2664 1.0029 0.041 Uiso 1 1 calc R U . . .
C10 C 0.0324(2) 0.1644(2) 0.89850(12) 0.0302(5) Uani 1 1 d . . . . .
H10A H 0.0121 0.2368 0.8983 0.045 Uiso 1 1 calc R U . . .
H10B H 0.0229 0.1428 0.9372 0.045 Uiso 1 1 calc R U . . .
H10C H -0.0178 0.1130 0.8611 0.045 Uiso 1 1 calc R U . . .
C11 C 0.21575(19) 0.02944(17) 0.91132(10) 0.0215(4) Uani 1 1 d . . . . .
H11A H 0.2960 0.0232 0.9133 0.032 Uiso 1 1 calc R U . . .
H11B H 0.1656 -0.0272 0.8766 0.032 Uiso 1 1 calc R U . . .
H11C H 0.2012 0.0213 0.9517 0.032 Uiso 1 1 calc R U . . .
C12 C 0.43712(16) 0.28737(16) 0.67105(9) 0.0159(4) Uani 1 1 d . . . . .
C13 C 0.43017(16) 0.36287(16) 0.72674(9) 0.0140(4) Uani 1 1 d . . . . .
H13A H 0.3831 0.4227 0.7251 0.017 Uiso 1 1 calc R U . . .
C14 C 0.51675(16) 0.35533(16) 0.78210(9) 0.0150(4) Uani 1 1 d . . . . .
C15 C 0.57786(16) 0.27314(16) 0.75997(9) 0.0149(4) Uani 1 1 d . . . . .
H15A H 0.6505 0.2556 0.7859 0.018 Uiso 1 1 calc R U . . .
C16 C 0.53140(16) 0.23310(16) 0.69438(9) 0.0156(4) Uani 1 1 d . . . . .
H16A H 0.5669 0.1839 0.6669 0.019 Uiso 1 1 calc R U . . .
C17 C 0.4814(2) 0.3366(2) 0.54963(11) 0.0343(6) Uani 1 1 d . . . . .
H17A H 0.5367 0.2858 0.5502 0.051 Uiso 1 1 calc R U . . .
H17B H 0.5213 0.4086 0.5733 0.051 Uiso 1 1 calc R U . . .
H17C H 0.4447 0.3396 0.5055 0.051 Uiso 1 1 calc R U . . .
C18 C 0.29132(19) 0.15723(18) 0.53617(10) 0.0234(5) Uani 1 1 d . . . . .
H18A H 0.3445 0.1045 0.5363 0.035 Uiso 1 1 calc R U . . .
H18B H 0.2600 0.1658 0.4926 0.035 Uiso 1 1 calc R U . . .
H18C H 0.2286 0.1318 0.5527 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2721(2) 0.39517(18) 0.58839(10) 0.0247(5) Uani 1 1 d . . . . .
H19A H 0.2213 0.3819 0.6150 0.037 Uiso 1 1 calc R U . . .
H19B H 0.2260 0.3915 0.5449 0.037 Uiso 1 1 calc R U . . .
H19C H 0.3181 0.4670 0.6057 0.037 Uiso 1 1 calc R U . . .
C20 C 0.68573(19) 0.41468(18) 0.91496(11) 0.0259(5) Uani 1 1 d . . . . .
H20A H 0.6541 0.3500 0.9265 0.039 Uiso 1 1 calc R U . . .
H20B H 0.7160 0.4725 0.9532 0.039 Uiso 1 1 calc R U . . .
H20C H 0.7476 0.3981 0.8956 0.039 Uiso 1 1 calc R U . . .
C21 C 0.45757(18) 0.49815(18) 0.89654(10) 0.0219(4) Uani 1 1 d . . . . .
H21A H 0.4299 0.4376 0.9131 0.033 Uiso 1 1 calc R U . . .
H21B H 0.3937 0.5162 0.8656 0.033 Uiso 1 1 calc R U . . .
H21C H 0.4900 0.5610 0.9317 0.033 Uiso 1 1 calc R U . . .
C22 C 0.63626(19) 0.58383(17) 0.83721(11) 0.0226(5) Uani 1 1 d . . . . .
H22A H 0.5818 0.6026 0.8018 0.034 Uiso 1 1 calc R U . . .
H22B H 0.7063 0.5700 0.8251 0.034 Uiso 1 1 calc R U . . .
H22C H 0.6551 0.6438 0.8745 0.034 Uiso 1 1 calc R U . . .
C23 C 0.40952(17) -0.03914(16) 0.69276(9) 0.0159(4) Uani 1 1 d . . . . .
C24 C 0.50228(16) 0.01299(16) 0.74696(9) 0.0148(4) Uani 1 1 d . . . . .
H24A H 0.5834 0.0285 0.7454 0.018 Uiso 1 1 calc R U . . .
C25 C 0.46925(16) 0.01967(16) 0.80513(9) 0.0152(4) Uani 1 1 d . . . . .
C26 C 0.35099(17) -0.03094(15) 0.78440(10) 0.0150(4) Uani 1 1 d . . . . .
H26A H 0.3059 -0.0517 0.8134 0.018 Uiso 1 1 calc R U . . .
C27 C 0.31629(17) -0.06536(16) 0.71800(10) 0.0158(4) Uani 1 1 d . . . . .
H27A H 0.2416 -0.1110 0.6929 0.019 Uiso 1 1 calc R U . . .
C28 C 0.4893(2) -0.23611(19) 0.63150(12) 0.0285(5) Uani 1 1 d . . . . .
H28A H 0.5582 -0.2175 0.6676 0.043 Uiso 1 1 calc R U . . .
H28B H 0.5088 -0.2722 0.5935 0.043 Uiso 1 1 calc R U . . .
H28C H 0.4316 -0.2846 0.6411 0.043 Uiso 1 1 calc R U . . .
C29 C 0.29410(19) -0.1509(2) 0.55121(11) 0.0296(5) Uani 1 1 d . . . . .
H29A H 0.2685 -0.0868 0.5370 0.044 Uiso 1 1 calc R U . . .
H29B H 0.2352 -0.1866 0.5668 0.044 Uiso 1 1 calc R U . . .
H29C H 0.3071 -0.2010 0.5155 0.044 Uiso 1 1 calc R U . . .
C30 C 0.53966(19) -0.03023(19) 0.59015(10) 0.0248(5) Uani 1 1 d . . . . .
H30A H 0.5091 0.0323 0.5764 0.037 Uiso 1 1 calc R U . . .
H30B H 0.5580 -0.0761 0.5546 0.037 Uiso 1 1 calc R U . . .
H30C H 0.6093 -0.0053 0.6255 0.037 Uiso 1 1 calc R U . . .
C31 C 0.58928(19) -0.10017(18) 0.89939(11) 0.0244(5) Uani 1 1 d . . . . .
H31A H 0.6024 -0.1467 0.8623 0.037 Uiso 1 1 calc R U . . .
H31B H 0.5189 -0.1312 0.9075 0.037 Uiso 1 1 calc R U . . .
H31C H 0.6542 -0.0949 0.9367 0.037 Uiso 1 1 calc R U . . .
C32 C 0.54215(19) 0.11987(19) 0.95411(10) 0.0249(5) Uani 1 1 d . . . . .
H32A H 0.5297 0.1916 0.9466 0.037 Uiso 1 1 calc R U . . .
H32B H 0.6068 0.1272 0.9919 0.037 Uiso 1 1 calc R U . . .
H32C H 0.4730 0.0836 0.9609 0.037 Uiso 1 1 calc R U . . .
C33 C 0.71715(17) 0.10335(17) 0.88024(10) 0.0205(4) Uani 1 1 d . . . . .
H33A H 0.7158 0.1805 0.8816 0.031 Uiso 1 1 calc R U . . .
H33B H 0.7330 0.0692 0.8407 0.031 Uiso 1 1 calc R U . . .
H33C H 0.7772 0.0944 0.9167 0.031 Uiso 1 1 calc R U . . .
Rb1 Rb 0.99123(2) 0.63415(2) 0.76453(2) 0.01763(4) Uani 1 1 d . . . . .
O1 O 0.92297(13) 0.46691(12) 0.82386(7) 0.0231(3) Uani 1 1 d . . . . .
O2 O 0.86744(13) 0.43161(13) 0.68559(7) 0.0246(3) Uani 1 1 d . . . . .
O3 O 0.94319(12) 0.81154(12) 0.85061(7) 0.0212(3) Uani 1 1 d . . . . .
O4 O 0.82960(13) 0.77041(12) 0.71651(7) 0.0223(3) Uani 1 1 d . . . . .
O5 O 1.23282(12) 0.64712(11) 0.82091(7) 0.0184(3) Uani 1 1 d . . . . .
O6 O 1.14868(13) 0.66194(12) 0.68925(7) 0.0228(3) Uani 1 1 d . . . . .
N1 N 1.08175(15) 0.65789(14) 0.90812(8) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.89958(16) 0.61243(16) 0.62102(9) 0.0256(4) Uani 1 1 d . . . . .
C34 C 1.0194(2) 0.57147(18) 0.92772(11) 0.0248(5) Uani 1 1 d . . . . .
H34A H 0.9445 0.5917 0.9309 0.030 Uiso 1 1 calc R U . . .
H34B H 1.0633 0.5656 0.9706 0.030 Uiso 1 1 calc R U . . .
C35 C 0.9992(2) 0.46275(18) 0.88314(11) 0.0254(5) Uani 1 1 d . . . . .
H35A H 1.0728 0.4438 0.8767 0.030 Uiso 1 1 calc R U . . .
H35B H 0.9655 0.4068 0.9016 0.030 Uiso 1 1 calc R U . . .
C36 C 0.89099(19) 0.36345(17) 0.78065(11) 0.0254(5) Uani 1 1 d . . . . .
H36A H 0.8548 0.3105 0.8000 0.031 Uiso 1 1 calc R U . . .
H36B H 0.9598 0.3372 0.7711 0.031 Uiso 1 1 calc R U . . .
C37 C 0.80857(19) 0.37465(18) 0.72069(12) 0.0277(5) Uani 1 1 d . . . . .
H37A H 0.7720 0.3022 0.6945 0.033 Uiso 1 1 calc R U . . .
H37B H 0.7477 0.4143 0.7312 0.033 Uiso 1 1 calc R U . . .
C38 C 0.7917(2) 0.4396(2) 0.62694(12) 0.0332(6) Uani 1 1 d . . . . .
H38A H 0.7294 0.4792 0.6354 0.040 Uiso 1 1 calc R U . . .
H38B H 0.7567 0.3664 0.6013 0.040 Uiso 1 1 calc R U . . .
C39 C 0.8561(2) 0.4976(2) 0.59099(11) 0.0329(6) Uani 1 1 d . . . . .
H39A H 0.9218 0.4604 0.5860 0.040 Uiso 1 1 calc R U . . .
H39B H 0.8053 0.4928 0.5479 0.040 Uiso 1 1 calc R U . . .
C40 C 1.06560(19) 0.76454(18) 0.94059(10) 0.0233(5) Uani 1 1 d . . . . .
H40A H 1.1267 0.8197 0.9383 0.028 Uiso 1 1 calc R U . . .
H40B H 1.0745 0.7644 0.9861 0.028 Uiso 1 1 calc R U . . .
C41 C 0.9506(2) 0.79658(19) 0.91319(10) 0.0242(5) Uani 1 1 d . . . . .
H41A H 0.8884 0.7395 0.9120 0.029 Uiso 1 1 calc R U . . .
H41B H 0.9419 0.8644 0.9403 0.029 Uiso 1 1 calc R U . . .
C42 C 0.83818(19) 0.84787(18) 0.82408(11) 0.0241(5) Uani 1 1 d . . . . .
H42A H 0.8304 0.9145 0.8526 0.029 Uiso 1 1 calc R U . . .
H42B H 0.7725 0.7919 0.8196 0.029 Uiso 1 1 calc R U . . .
C43 C 0.8382(2) 0.87004(18) 0.75991(11) 0.0246(5) Uani 1 1 d . . . . .
H43A H 0.7726 0.9072 0.7444 0.030 Uiso 1 1 calc R U . . .
H43B H 0.9098 0.9176 0.7633 0.030 Uiso 1 1 calc R U . . .
C44 C 0.8281(2) 0.78580(19) 0.65426(11) 0.0271(5) Uani 1 1 d . . . . .
H44A H 0.9027 0.8254 0.6552 0.032 Uiso 1 1 calc R U . . .
H44B H 0.7675 0.8289 0.6397 0.032 Uiso 1 1 calc R U . . .
C45 C 0.8052(2) 0.6770(2) 0.60938(11) 0.0306(5) Uani 1 1 d . . . . .
H45A H 0.7349 0.6354 0.6129 0.037 Uiso 1 1 calc R U . . .
H45B H 0.7903 0.6878 0.5653 0.037 Uiso 1 1 calc R U . . .
C46 C 1.20545(18) 0.65014(18) 0.92361(10) 0.0216(4) Uani 1 1 d . . . . .
H46A H 1.2147 0.5729 0.9162 0.026 Uiso 1 1 calc R U . . .
H46B H 1.2406 0.6822 0.9694 0.026 Uiso 1 1 calc R U . . .
C47 C 1.26898(18) 0.70580(17) 0.88548(10) 0.0200(4) Uani 1 1 d . . . . .
H47A H 1.2527 0.7808 0.8879 0.024 Uiso 1 1 calc R U . . .
H47B H 1.3525 0.7085 0.9028 0.024 Uiso 1 1 calc R U . . .
C48 C 1.30246(18) 0.68522(18) 0.78415(11) 0.0235(5) Uani 1 1 d . . . . .
H48A H 1.3820 0.6720 0.8003 0.028 Uiso 1 1 calc R U . . .
H48B H 1.3037 0.7639 0.7878 0.028 Uiso 1 1 calc R U . . .
C49 C 1.25476(19) 0.6273(2) 0.71602(11) 0.0267(5) Uani 1 1 d . . . . .
H49A H 1.3101 0.6427 0.6918 0.032 Uiso 1 1 calc R U . . .
H49B H 1.2420 0.5484 0.7132 0.032 Uiso 1 1 calc R U . . .
C50 C 1.1056(2) 0.6148(2) 0.62312(11) 0.0297(5) Uani 1 1 d . . . . .
H50A H 1.0936 0.5350 0.6165 0.036 Uiso 1 1 calc R U . . .
H50B H 1.1618 0.6359 0.6005 0.036 Uiso 1 1 calc R U . . .
C51 C 0.9934(2) 0.6530(2) 0.59694(11) 0.0304(5) Uani 1 1 d . . . . .
H51A H 1.0052 0.7330 0.6078 0.036 Uiso 1 1 calc R U . . .
H51B H 0.9705 0.6297 0.5500 0.036 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'
Rb Rb -0.9393 2.9676 '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 122.7 . . ?
Cnt1 Th1 Cnt3 119.7 . . ?
Cnt2 Th1 Cnt3 117.6 . . ?
C13 Th1 C25 132.68(6) . . ?
C13 Th1 C24 118.07(6) . . ?
C25 Th1 C24 30.32(6) . . ?
C13 Th1 C2 121.78(6) . . ?
C25 Th1 C2 100.74(6) . . ?
C24 Th1 C2 120.05(6) . . ?
C13 Th1 C12 30.46(6) . . ?
C25 Th1 C12 125.95(6) . . ?
C24 Th1 C12 99.49(6) . . ?
C2 Th1 C12 131.61(6) . . ?
C13 Th1 C1 98.38(6) . . ?
C25 Th1 C1 128.26(6) . . ?
C24 Th1 C1 136.88(6) . . ?
C2 Th1 C1 30.13(6) . . ?
C12 Th1 C1 101.64(6) . . ?
C13 Th1 C26 162.92(6) . . ?
C25 Th1 C26 30.24(6) . . ?
C24 Th1 C26 48.36(6) . . ?
C2 Th1 C26 73.21(6) . . ?
C12 Th1 C26 145.89(6) . . ?
C1 Th1 C26 98.43(6) . . ?
C13 Th1 C16 48.53(6) . . ?
C25 Th1 C16 96.17(6) . . ?
C24 Th1 C16 71.67(6) . . ?
C2 Th1 C16 159.86(6) . . ?
C12 Th1 C16 29.87(6) . . ?
C1 Th1 C16 129.99(6) . . ?
C26 Th1 C16 120.00(6) . . ?
C13 Th1 C14 29.92(6) . . ?
C25 Th1 C14 104.82(6) . . ?
C24 Th1 C14 100.12(6) . . ?
C2 Th1 C14 134.53(6) . . ?
C12 Th1 C14 50.36(6) . . ?
C1 Th1 C14 122.26(6) . . ?
C26 Th1 C14 134.01(6) . . ?
C16 Th1 C14 48.79(6) . . ?
C13 Th1 C5 73.75(6) . . ?
C25 Th1 C5 145.41(6) . . ?
C24 Th1 C5 166.59(6) . . ?
C2 Th1 C5 48.14(6) . . ?
C12 Th1 C5 88.29(6) . . ?
C1 Th1 C5 29.82(6) . . ?
C26 Th1 C5 121.20(6) . . ?
C16 Th1 C5 117.63(6) . . ?
C14 Th1 C5 93.26(6) . . ?
C13 Th1 C15 48.20(6) . . ?
C25 Th1 C15 85.26(6) . . ?
C24 Th1 C15 72.33(6) . . ?
C2 Th1 C15 163.26(6) . . ?
C12 Th1 C15 49.05(6) . . ?
C1 Th1 C15 146.42(6) . . ?
C26 Th1 C15 115.13(6) . . ?
C16 Th1 C15 28.86(6) . . ?
C14 Th1 C15 29.42(6) . . ?
C5 Th1 C15 120.65(6) . . ?
C13 Th1 C3 109.19(6) . . ?
C25 Th1 C3 97.55(6) . . ?
C24 Th1 C3 126.30(6) . . ?
C2 Th1 C3 29.52(5) . . ?
C12 Th1 C3 133.89(6) . . ?
C1 Th1 C3 49.73(6) . . ?
C26 Th1 C3 79.79(6) . . ?
C16 Th1 C3 156.80(6) . . ?
C14 Th1 C3 109.28(6) . . ?
C5 Th1 C3 48.17(6) . . ?
C15 Th1 C3 134.68(6) . . ?
C13 Th1 C27 154.35(6) . . ?
C25 Th1 C27 49.12(6) . . ?
C24 Th1 C27 47.64(6) . . ?
C2 Th1 C27 75.44(6) . . ?
C12 Th1 C27 124.05(6) . . ?
C1 Th1 C27 89.64(6) . . ?
C26 Th1 C27 28.76(6) . . ?
C16 Th1 C27 108.51(6) . . ?
C14 Th1 C27 147.75(6) . . ?
C5 Th1 C27 118.97(6) . . ?
C15 Th1 C27 119.18(6) . . ?
C3 Th1 C27 94.61(6) . . ?
C13 Th1 C4 80.63(6) . . ?
C25 Th1 C4 122.02(6) . . ?
C24 Th1 C4 152.34(6) . . ?
C2 Th1 C4 47.63(6) . . ?
C12 Th1 C4 105.39(6) . . ?
C1 Th1 C4 48.65(6) . . ?
C26 Th1 C4 108.58(6) . . ?
C16 Th1 C4 129.09(6) . . ?
C14 Th1 C4 86.90(6) . . ?
C5 Th1 C4 28.60(6) . . ?
C15 Th1 C4 116.04(6) . . ?
C3 Th1 C4 28.93(6) . . ?
C27 Th1 C4 121.70(6) . . ?
C13 Th1 C23 127.02(6) . . ?
C25 Th1 C23 50.02(6) . . ?
C24 Th1 C23 29.44(5) . . ?
C2 Th1 C23 103.04(6) . . ?
C12 Th1 C23 98.57(6) . . ?
C1 Th1 C23 109.80(6) . . ?
C26 Th1 C23 48.32(6) . . ?
C16 Th1 C23 79.64(6) . . ?
C14 Th1 C23 122.22(6) . . ?
C5 Th1 C23 138.83(6) . . ?
C15 Th1 C23 92.81(6) . . ?
C3 Th1 C23 123.39(6) . . ?
C27 Th1 C23 28.91(5) . . ?
C4 Th1 C23 150.35(6) . . ?
C1 Si1 C8 110.90(10) . . ?
C1 Si1 C7 112.46(10) . . ?
C8 Si1 C7 112.23(11) . . ?
C1 Si1 C6 108.11(10) . . ?
C8 Si1 C6 106.35(11) . . ?
C7 Si1 C6 106.42(10) . . ?
C3 Si2 C9 111.74(10) . . ?
C3 Si2 C11 114.91(9) . . ?
C9 Si2 C11 111.04(10) . . ?
C3 Si2 C10 106.88(10) . . ?
C9 Si2 C10 108.62(12) . . ?
C11 Si2 C10 103.03(11) . . ?
C12 Si3 C19 107.34(10) . . ?
C12 Si3 C18 114.96(10) . . ?
C19 Si3 C18 111.38(10) . . ?
C12 Si3 C17 109.78(10) . . ?
C19 Si3 C17 106.66(12) . . ?
C18 Si3 C17 106.43(11) . . ?
C14 Si4 C20 110.80(10) . . ?
C14 Si4 C21 114.44(9) . . ?
C20 Si4 C21 108.68(11) . . ?
C14 Si4 C22 107.51(9) . . ?
C20 Si4 C22 107.34(11) . . ?
C21 Si4 C22 107.80(10) . . ?
C23 Si5 C30 112.94(10) . . ?
C23 Si5 C29 113.14(10) . . ?
C30 Si5 C29 110.06(11) . . ?
C23 Si5 C28 106.83(10) . . ?
C30 Si5 C28 105.97(11) . . ?
C29 Si5 C28 107.44(11) . . ?
C25 Si6 C32 117.87(10) . . ?
C25 Si6 C33 109.48(10) . . ?
C32 Si6 C33 106.61(10) . . ?
C25 Si6 C31 106.99(10) . . ?
C32 Si6 C31 107.11(11) . . ?
C33 Si6 C31 108.47(10) . . ?
C5 C1 C2 104.38(17) . . ?
C5 C1 Si1 127.10(15) . . ?
C2 C1 Si1 124.23(15) . . ?
C5 C1 Th1 76.50(11) . . ?
C2 C1 Th1 74.29(10) . . ?
Si1 C1 Th1 132.21(9) . . ?
C3 C2 C1 111.03(17) . . ?
C3 C2 Th1 78.71(11) . . ?
C1 C2 Th1 75.58(11) . . ?
C4 C3 C2 105.17(17) . . ?
C4 C3 Si2 126.10(15) . . ?
C2 C3 Si2 124.74(15) . . ?
C4 C3 Th1 75.79(11) . . ?
C2 C3 Th1 71.77(10) . . ?
Si2 C3 Th1 134.76(9) . . ?
C5 C4 C3 109.74(17) . . ?
C5 C4 Th1 74.01(11) . . ?
C3 C4 Th1 75.28(11) . . ?
C4 C5 C1 109.69(17) . . ?
C4 C5 Th1 77.40(11) . . ?
C1 C5 Th1 73.69(11) . . ?
C16 C12 C13 104.37(16) . . ?
C16 C12 Si3 127.27(15) . . ?
C13 C12 Si3 126.14(15) . . ?
C16 C12 Th1 76.32(11) . . ?
C13 C12 Th1 73.56(11) . . ?
Si3 C12 Th1 127.91(9) . . ?
C14 C13 C12 110.98(17) . . ?
C14 C13 Th1 77.75(11) . . ?
C12 C13 Th1 75.98(11) . . ?
C15 C14 C13 104.98(17) . . ?
C15 C14 Si4 125.52(15) . . ?
C13 C14 Si4 126.21(15) . . ?
C15 C14 Th1 75.76(11) . . ?
C13 C14 Th1 72.34(11) . . ?
Si4 C14 Th1 132.60(9) . . ?
C16 C15 C14 109.90(17) . . ?
C16 C15 Th1 74.86(11) . . ?
C14 C15 Th1 74.82(11) . . ?
C15 C16 C12 109.77(17) . . ?
C15 C16 Th1 76.28(11) . . ?
C12 C16 Th1 73.82(11) . . ?
C27 C23 C24 105.04(17) . . ?
C27 C23 Si5 126.28(15) . . ?
C24 C23 Si5 123.24(14) . . ?
C27 C23 Th1 75.26(11) . . ?
C24 C23 Th1 71.24(11) . . ?
Si5 C23 Th1 138.55(10) . . ?
C23 C24 C25 111.52(17) . . ?
C23 C24 Th1 79.32(11) . . ?
C25 C24 Th1 74.44(11) . . ?
C24 C25 C26 103.87(17) . . ?
C24 C25 Si6 122.62(14) . . ?
C26 C25 Si6 129.28(15) . . ?
C24 C25 Th1 75.24(11) . . ?
C26 C25 Th1 76.30(11) . . ?
Si6 C25 Th1 131.11(9) . . ?
C27 C26 C25 109.94(17) . . ?
C27 C26 Th1 78.40(11) . . ?
C25 C26 Th1 73.45(11) . . ?
C26 C27 C23 109.63(17) . . ?
C26 C27 Th1 72.84(11) . . ?
C23 C27 Th1 75.83(11) . . ?
O1 Rb1 O2 61.10(4) . . ?
O1 Rb1 O5 95.33(4) . . ?
O2 Rb1 O5 117.99(4) . . ?
O1 Rb1 O6 135.12(4) . . ?
O2 Rb1 O6 95.55(4) . . ?
O5 Rb1 O6 60.48(4) . . ?
O1 Rb1 O3 96.57(4) . . ?
O2 Rb1 O3 136.43(4) . . ?
O5 Rb1 O3 99.82(4) . . ?
O6 Rb1 O3 122.98(4) . . ?
O1 Rb1 O4 120.16(4) . . ?
O2 Rb1 O4 97.57(4) . . ?
O5 Rb1 O4 139.35(4) . . ?
O6 Rb1 O4 99.32(4) . . ?
O3 Rb1 O4 59.79(4) . . ?
O1 Rb1 N1 59.84(5) . . ?
O2 Rb1 N1 120.20(5) . . ?
O5 Rb1 N1 60.40(4) . . ?
O6 Rb1 N1 120.02(5) . . ?
O3 Rb1 N1 59.96(4) . . ?
O4 Rb1 N1 119.09(4) . . ?
O1 Rb1 N2 120.45(5) . . ?
O2 Rb1 N2 60.17(5) . . ?
O5 Rb1 N2 119.91(5) . . ?
O6 Rb1 N2 60.19(5) . . ?
O3 Rb1 N2 119.48(5) . . ?
O4 Rb1 N2 60.36(5) . . ?
N1 Rb1 N2 179.43(5) . . ?
C35 O1 C36 112.31(17) . . ?
C35 O1 Rb1 115.76(12) . . ?
C36 O1 Rb1 112.11(12) . . ?
C38 O2 C37 111.11(17) . . ?
C38 O2 Rb1 114.71(13) . . ?
C37 O2 Rb1 110.12(12) . . ?
C41 O3 C42 111.21(16) . . ?
C41 O3 Rb1 115.91(12) . . ?
C42 O3 Rb1 112.69(12) . . ?
C43 O4 C44 111.87(17) . . ?
C43 O4 Rb1 113.56(12) . . ?
C44 O4 Rb1 114.19(12) . . ?
C47 O5 C48 111.66(16) . . ?
C47 O5 Rb1 112.71(11) . . ?
C48 O5 Rb1 113.69(11) . . ?
C50 O6 C49 111.15(17) . . ?
C50 O6 Rb1 115.59(13) . . ?
C49 O6 Rb1 110.58(12) . . ?
C34 N1 C40 110.42(17) . . ?
C34 N1 C46 110.20(17) . . ?
C40 N1 C46 109.25(17) . . ?
C34 N1 Rb1 109.23(12) . . ?
C40 N1 Rb1 109.09(12) . . ?
C46 N1 Rb1 108.61(12) . . ?
C51 N2 C39 110.90(19) . . ?
C51 N2 C45 110.51(19) . . ?
C39 N2 C45 109.86(19) . . ?
C51 N2 Rb1 108.43(13) . . ?
C39 N2 Rb1 108.67(13) . . ?
C45 N2 Rb1 108.40(13) . . ?
N1 C34 C35 113.95(18) . . ?
O1 C35 C34 108.94(18) . . ?
O1 C35 Rb1 44.03(9) . . ?
C34 C35 Rb1 81.67(12) . . ?
O1 C36 C37 108.68(18) . . ?
O1 C36 Rb1 46.58(9) . . ?
C37 C36 Rb1 76.80(12) . . ?
O2 C37 C36 109.94(17) . . ?
O2 C37 Rb1 48.15(9) . . ?
C36 C37 Rb1 79.47(12) . . ?
O2 C38 C39 109.77(19) . . ?
O2 C38 Rb1 44.81(10) . . ?
C39 C38 Rb1 82.10(13) . . ?
N2 C39 C38 114.5(2) . . ?
N1 C40 C41 114.17(18) . . ?
O3 C41 C40 109.26(17) . . ?
O3 C41 Rb1 44.07(9) . . ?
C40 C41 Rb1 80.80(11) . . ?
O3 C42 C43 109.13(17) . . ?
O3 C42 Rb1 46.33(9) . . ?
C43 C42 Rb1 78.73(12) . . ?
O4 C43 C42 109.05(18) . . ?
O4 C43 Rb1 45.79(9) . . ?
C42 C43 Rb1 77.73(12) . . ?
O4 C44 C45 108.91(19) . . ?
O4 C44 Rb1 45.25(9) . . ?
C45 C44 Rb1 81.38(12) . . ?
N2 C45 C44 114.33(19) . . ?
N1 C46 C47 113.85(17) . . ?
O5 C47 C46 108.76(16) . . ?
O5 C47 Rb1 46.26(9) . . ?
C46 C47 Rb1 83.05(11) . . ?
O5 C48 C49 109.25(18) . . ?
O5 C48 Rb1 45.54(9) . . ?
C49 C48 Rb1 76.49(12) . . ?
O6 C49 C48 109.76(18) . . ?
O6 C49 Rb1 47.82(9) . . ?
C48 C49 Rb1 79.96(12) . . ?
O6 C50 C51 109.36(18) . . ?
O6 C50 Rb1 44.25(10) . . ?
C51 C50 Rb1 80.64(12) . . ?
N2 C51 C50 113.90(19) . . ?
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 2.536 . ?
Th1 Cnt2 2.509 . ?
Th1 Cnt3 2.522 . ?
Th1 C13 2.739(2) . ?
Th1 C25 2.7453(19) . ?
Th1 C24 2.7556(19) . ?
Th1 C2 2.7607(19) . ?
Th1 C12 2.770(2) . ?
Th1 C1 2.7774(19) . ?
Th1 C26 2.7825(19) . ?
Th1 C16 2.8029(19) . ?
Th1 C14 2.8087(19) . ?
Th1 C5 2.8139(19) . ?
Th1 C15 2.8208(19) . ?
Th1 C3 2.8502(19) . ?
Th1 C27 2.853(2) . ?
Th1 C4 2.8567(19) . ?
Th1 C23 2.860(2) . ?
Si1 C1 1.848(2) . ?
Si1 C8 1.868(2) . ?
Si1 C7 1.873(2) . ?
Si1 C6 1.886(2) . ?
Si2 C3 1.849(2) . ?
Si2 C9 1.868(2) . ?
Si2 C11 1.877(2) . ?
Si2 C10 1.885(2) . ?
Si3 C12 1.842(2) . ?
Si3 C19 1.873(2) . ?
Si3 C18 1.874(2) . ?
Si3 C17 1.880(2) . ?
Si4 C14 1.850(2) . ?
Si4 C20 1.869(2) . ?
Si4 C21 1.870(2) . ?
Si4 C22 1.880(2) . ?
Si5 C23 1.852(2) . ?
Si5 C30 1.867(2) . ?
Si5 C29 1.870(2) . ?
Si5 C28 1.882(2) . ?
Si6 C25 1.848(2) . ?
Si6 C32 1.869(2) . ?
Si6 C33 1.875(2) . ?
Si6 C31 1.878(2) . ?
C1 C5 1.439(3) . ?
C1 C2 1.440(3) . ?
C2 C3 1.432(3) . ?
C3 C4 1.426(3) . ?
C4 C5 1.401(3) . ?
C12 C16 1.437(3) . ?
C12 C13 1.447(3) . ?
C13 C14 1.434(3) . ?
C14 C15 1.430(3) . ?
C15 C16 1.401(3) . ?
C23 C27 1.426(3) . ?
C23 C24 1.431(3) . ?
C24 C25 1.439(3) . ?
C25 C26 1.443(3) . ?
C26 C27 1.401(3) . ?
Rb1 O1 2.8662(15) . ?
Rb1 O2 2.8717(15) . ?
Rb1 O5 2.8743(14) . ?
Rb1 O6 2.8822(15) . ?
Rb1 O3 2.8890(15) . ?
Rb1 O4 2.8918(15) . ?
Rb1 N1 3.0535(17) . ?
Rb1 N2 3.0564(19) . ?
O1 C35 1.424(3) . ?
O1 C36 1.434(3) . ?
O2 C38 1.425(3) . ?
O2 C37 1.428(3) . ?
O3 C41 1.421(3) . ?
O3 C42 1.430(3) . ?
O4 C43 1.423(3) . ?
O4 C44 1.430(3) . ?
O5 C47 1.427(2) . ?
O5 C48 1.428(2) . ?
O6 C50 1.423(3) . ?
O6 C49 1.432(3) . ?
N1 C34 1.469(3) . ?
N1 C40 1.473(3) . ?
N1 C46 1.479(3) . ?
N2 C51 1.468(3) . ?
N2 C39 1.475(3) . ?
N2 C45 1.480(3) . ?
C34 C35 1.505(3) . ?
C36 C37 1.496(3) . ?
C38 C39 1.490(4) . ?
C40 C41 1.511(3) . ?
C42 C43 1.506(3) . ?
C44 C45 1.506(3) . ?
C46 C47 1.505(3) . ?
C48 C49 1.497(3) . ?
C50 C51 1.514(3) . ?
