#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:26:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178812 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/66/4106638.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_4106638
loop_
_publ_author_name
'Wenshan Ren'
'Guofu Zi'
'De-Cai Fang'
'Marc D. Walter'
_publ_section_title
;
 Thorium Oxo and Sulfido Metallocenes: Synthesis, Structure, Reactivity,
 and Computational Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13183
_journal_page_last               13196
_journal_paper_doi               10.1021/ja205280k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C246 H384 S18 Th6'
_chemical_formula_sum            'C246 H384 S18 Th6'
_chemical_formula_weight         5310.85
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   35.843(2)
_cell_length_b                   35.843(2)
_cell_length_c                   18.753(2)
_cell_measurement_reflns_used    2525
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.36
_cell_measurement_theta_min      2.27
_cell_volume                     20865(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1685
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8310
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    3.374
_exptl_absorpt_correction_T_max  0.6316
_exptl_absorpt_correction_T_min  0.5819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_description       Block
_exptl_crystal_F_000             8064
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         3.095
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.765
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.765
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0174P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                4654
_reflns_number_total             8310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205280k_si_002_09.cif
_cod_data_source_block           compound17
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4106638
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1926(2) 0.6414(2) -0.0296(4) 0.0218(19) Uani 1 1 d .
C2 C 0.1890(2) 0.6771(2) -0.0604(4) 0.0218(19) Uani 1 1 d .
C3 C 0.1453(3) 0.6611(3) -0.0743(4) 0.029(2) Uani 1 1 d .
H3 H 0.1340 0.6774 -0.0933 0.035 Uiso 1 1 calc R
C4 C 0.1201(2) 0.6165(2) -0.0555(4) 0.024(2) Uani 1 1 d .
C5 C 0.1496(2) 0.6061(2) -0.0286(4) 0.024(2) Uani 1 1 d .
H5 H 0.1421 0.5789 -0.0115 0.029 Uiso 1 1 calc R
C6 C 0.2307(2) 0.6341(2) -0.0145(4) 0.0208(19) Uani 1 1 d .
C7 C 0.2515(3) 0.6338(3) -0.0860(5) 0.039(2) Uani 1 1 d .
H7A H 0.2727 0.6254 -0.0783 0.059 Uiso 1 1 calc R
H7B H 0.2650 0.6621 -0.1066 0.059 Uiso 1 1 calc R
H7C H 0.2297 0.6137 -0.1179 0.059 Uiso 1 1 calc R
C8 C 0.2653(2) 0.6673(2) 0.0357(5) 0.032(2) Uani 1 1 d .
H8A H 0.2543 0.6624 0.0836 0.048 Uiso 1 1 calc R
H8B H 0.2725 0.6958 0.0210 0.048 Uiso 1 1 calc R
H8C H 0.2905 0.6645 0.0339 0.048 Uiso 1 1 calc R
C9 C 0.2154(2) 0.5900(2) 0.0171(4) 0.031(2) Uani 1 1 d .
H9A H 0.2398 0.5871 0.0294 0.046 Uiso 1 1 calc R
H9B H 0.1979 0.5683 -0.0170 0.046 Uiso 1 1 calc R
H9C H 0.1987 0.5866 0.0592 0.046 Uiso 1 1 calc R
C10 C 0.2222(2) 0.7184(2) -0.1008(5) 0.024(2) Uani 1 1 d .
C11 C 0.2086(3) 0.7531(2) -0.0986(5) 0.038(2) Uani 1 1 d .
H11A H 0.2035 0.7579 -0.0501 0.057 Uiso 1 1 calc R
H11B H 0.1827 0.7435 -0.1259 0.057 Uiso 1 1 calc R
H11C H 0.2312 0.7795 -0.1185 0.057 Uiso 1 1 calc R
C12 C 0.2207(3) 0.7045(3) -0.1799(5) 0.043(3) Uani 1 1 d .
H12A H 0.2400 0.7290 -0.2079 0.065 Uiso 1 1 calc R
H12B H 0.1919 0.6928 -0.1980 0.065 Uiso 1 1 calc R
H12C H 0.2291 0.6830 -0.1825 0.065 Uiso 1 1 calc R
C13 C 0.2694(2) 0.7418(2) -0.0763(4) 0.034(2) Uani 1 1 d .
H13A H 0.2858 0.7667 -0.1057 0.050 Uiso 1 1 calc R
H13B H 0.2808 0.7228 -0.0803 0.050 Uiso 1 1 calc R
H13C H 0.2709 0.7507 -0.0275 0.050 Uiso 1 1 calc R
C14 C 0.0759(2) 0.5852(2) -0.0880(5) 0.029(2) Uani 1 1 d .
C15 C 0.0540(3) 0.5433(3) -0.0470(5) 0.044(3) Uani 1 1 d .
H15A H 0.0704 0.5289 -0.0518 0.066 Uiso 1 1 calc R
H15B H 0.0255 0.5252 -0.0656 0.066 Uiso 1 1 calc R
H15C H 0.0522 0.5491 0.0025 0.066 Uiso 1 1 calc R
C16 C 0.0455(2) 0.6041(3) -0.0870(5) 0.039(2) Uani 1 1 d .
H16A H 0.0401 0.6086 -0.0385 0.059 Uiso 1 1 calc R
H16B H 0.0189 0.5843 -0.1098 0.059 Uiso 1 1 calc R
H16C H 0.0588 0.6310 -0.1120 0.059 Uiso 1 1 calc R
C17 C 0.0840(3) 0.5767(3) -0.1647(5) 0.044(3) Uani 1 1 d .
H17A H 0.0926 0.6020 -0.1929 0.066 Uiso 1 1 calc R
H17B H 0.0581 0.5532 -0.1841 0.066 Uiso 1 1 calc R
H17C H 0.1065 0.5695 -0.1653 0.066 Uiso 1 1 calc R
C18 C 0.0607(2) 0.6375(2) 0.1569(4) 0.0216(19) Uani 1 1 d .
C19 C 0.0965(2) 0.6675(2) 0.2008(4) 0.023(2) Uani 1 1 d .
C20 C 0.1180(2) 0.7063(2) 0.1596(5) 0.025(2) Uani 1 1 d .
H20 H 0.1425 0.7313 0.1746 0.029 Uiso 1 1 calc R
C21 C 0.0975(2) 0.7021(2) 0.0940(5) 0.023(2) Uani 1 1 d .
C22 C 0.0630(2) 0.6584(2) 0.0924(4) 0.024(2) Uani 1 1 d .
H22 H 0.0447 0.6456 0.0538 0.028 Uiso 1 1 calc R
C23 C 0.0171(2) 0.5965(3) 0.1753(5) 0.030(2) Uani 1 1 d .
C24 C -0.0007(2) 0.5655(3) 0.1125(5) 0.038(2) Uani 1 1 d .
H24A H 0.0168 0.5526 0.1046 0.057 Uiso 1 1 calc R
H24B H -0.0005 0.5810 0.0706 0.057 Uiso 1 1 calc R
H24C H -0.0297 0.5434 0.1228 0.057 Uiso 1 1 calc R
C25 C -0.0145(2) 0.6125(2) 0.1911(5) 0.038(2) Uani 1 1 d .
H25A H -0.0409 0.5892 0.2096 0.057 Uiso 1 1 calc R
H25B H -0.0204 0.6231 0.1480 0.057 Uiso 1 1 calc R
H25C H -0.0021 0.6353 0.2257 0.057 Uiso 1 1 calc R
C26 C 0.0165(3) 0.5686(3) 0.2364(5) 0.039(2) Uani 1 1 d .
H26A H -0.0122 0.5451 0.2431 0.059 Uiso 1 1 calc R
H26B H 0.0261 0.5855 0.2792 0.059 Uiso 1 1 calc R
H26C H 0.0354 0.5576 0.2257 0.059 Uiso 1 1 calc R
C27 C 0.1064(2) 0.6682(2) 0.2791(5) 0.027(2) Uani 1 1 d .
C28 C 0.0712(3) 0.6700(2) 0.3226(4) 0.034(2) Uani 1 1 d .
H28A H 0.0681 0.6938 0.3066 0.051 Uiso 1 1 calc R
H28B H 0.0789 0.6736 0.3721 0.051 Uiso 1 1 calc R
H28C H 0.0444 0.6436 0.3162 0.051 Uiso 1 1 calc R
C29 C 0.1113(3) 0.6300(3) 0.3072(5) 0.037(2) Uani 1 1 d .
H29A H 0.0920 0.6042 0.2817 0.056 Uiso 1 1 calc R
H29B H 0.1045 0.6259 0.3571 0.056 Uiso 1 1 calc R
H29C H 0.1404 0.6363 0.3002 0.056 Uiso 1 1 calc R
C30 C 0.1491(2) 0.7085(2) 0.2982(4) 0.031(2) Uani 1 1 d .
H30A H 0.1713 0.7109 0.2667 0.047 Uiso 1 1 calc R
H30B H 0.1566 0.7063 0.3465 0.047 Uiso 1 1 calc R
H30C H 0.1461 0.7335 0.2933 0.047 Uiso 1 1 calc R
C31 C 0.1013(3) 0.7380(3) 0.0453(5) 0.027(2) Uani 1 1 d .
C32 C 0.1423(3) 0.7809(2) 0.0629(5) 0.038(2) Uani 1 1 d .
H32A H 0.1405 0.7893 0.1108 0.057 Uiso 1 1 calc R
H32B H 0.1449 0.8027 0.0303 0.057 Uiso 1 1 calc R
H32C H 0.1670 0.7774 0.0586 0.057 Uiso 1 1 calc R
C33 C 0.1008(3) 0.7281(3) -0.0346(5) 0.053(3) Uani 1 1 d .
H33A H 0.1258 0.7262 -0.0463 0.080 Uiso 1 1 calc R
H33B H 0.1008 0.7507 -0.0621 0.080 Uiso 1 1 calc R
H33C H 0.0753 0.7012 -0.0455 0.080 Uiso 1 1 calc R
C34 C 0.0616(3) 0.7420(3) 0.0575(5) 0.046(3) Uani 1 1 d .
H34A H 0.0367 0.7165 0.0402 0.069 Uiso 1 1 calc R
H34B H 0.0647 0.7667 0.0323 0.069 Uiso 1 1 calc R
H34C H 0.0584 0.7452 0.1075 0.069 Uiso 1 1 calc R
C35 C 0.1478(2) 0.5845(2) 0.1826(4) 0.022(2) Uani 1 1 d .
C36 C 0.2349(4) 0.8997(4) 0.8841(4) 0.099(5) Uani 1 1 d G
H36 H 0.2538 0.8926 0.8623 0.119 Uiso 1 1 calc R
C37 C 0.2472(2) 0.9426(3) 0.8955(5) 0.082(4) Uani 1 1 d G
H37 H 0.2743 0.9643 0.8814 0.099 Uiso 1 1 calc R
C38 C 0.2188(4) 0.9532(3) 0.9281(5) 0.081(4) Uani 1 1 d G
H38 H 0.2271 0.9819 0.9357 0.097 Uiso 1 1 calc R
C39 C 0.1782(3) 0.9208(4) 0.9492(4) 0.113(6) Uani 1 1 d G
H39 H 0.1593 0.9279 0.9709 0.135 Uiso 1 1 calc R
C40 C 0.1659(3) 0.8779(4) 0.9377(5) 0.123(7) Uani 1 1 d G
H40 H 0.1388 0.8562 0.9518 0.148 Uiso 1 1 calc R
C41 C 0.1943(5) 0.8673(2) 0.9052(5) 0.115(6) Uani 1 1 d G
H41 H 0.1860 0.8386 0.8975 0.138 Uiso 1 1 calc R
S1 S 0.10293(6) 0.56832(6) 0.13180(12) 0.0264(5) Uani 1 1 d .
S2 S 0.18811(7) 0.63696(6) 0.17725(12) 0.0297(5) Uani 1 1 d .
S3 S 0.22000(7) 0.73335(7) 0.08720(12) 0.0302(5) Uani 1 1 d .
Th1 Th 0.140613(9) 0.655817(9) 0.077481(17) 0.02107(9) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C5 C1 C2 104.5(6) . .
C5 C1 C6 120.3(7) . .
C2 C1 C6 134.0(7) . .
C5 C1 Th1 69.4(4) . .
C2 C1 Th1 77.1(4) . .
C6 C1 Th1 126.5(5) . .
C3 C2 C1 106.7(7) . .
C3 C2 C10 117.7(7) . .
C1 C2 C10 131.6(7) . .
C3 C2 Th1 70.6(4) . .
C1 C2 Th1 74.4(4) . .
C10 C2 Th1 137.1(5) . .
C2 C3 C4 111.2(7) . .
C2 C3 Th1 81.8(5) . .
C4 C3 Th1 72.3(4) . .
C2 C3 H3 124.4 . .
C4 C3 H3 124.4 . .
Th1 C3 H3 113.2 . .
C5 C4 C3 104.6(7) . .
C5 C4 C14 126.7(7) . .
C3 C4 C14 124.1(7) . .
C5 C4 Th1 76.4(5) . .
C3 C4 Th1 78.2(4) . .
C14 C4 Th1 129.9(5) . .
C4 C5 C1 113.1(7) . .
C4 C5 Th1 75.0(5) . .
C1 C5 Th1 82.1(4) . .
C4 C5 H5 123.5 . .
C1 C5 H5 123.5 . .
Th1 C5 H5 111.1 . .
C9 C6 C8 107.5(7) . .
C9 C6 C7 105.0(6) . .
C8 C6 C7 109.5(6) . .
C9 C6 C1 111.2(6) . .
C8 C6 C1 114.8(6) . .
C7 C6 C1 108.3(6) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C13 C10 C11 104.8(6) . .
C13 C10 C2 118.8(7) . .
C11 C10 C2 110.9(6) . .
C13 C10 C12 108.2(6) . .
C11 C10 C12 108.0(7) . .
C2 C10 C12 105.7(6) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C17 109.7(7) . .
C15 C14 C4 110.9(7) . .
C17 C14 C4 106.8(7) . .
C15 C14 C16 107.5(7) . .
C17 C14 C16 110.2(7) . .
C4 C14 C16 111.8(6) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C22 C18 C19 107.5(7) . .
C22 C18 C23 117.4(7) . .
C19 C18 C23 132.2(7) . .
C22 C18 Th1 70.1(4) . .
C19 C18 Th1 74.0(4) . .
C23 C18 Th1 135.6(5) . .
C20 C19 C18 105.1(7) . .
C20 C19 C27 120.0(7) . .
C18 C19 C27 132.8(7) . .
C20 C19 Th1 69.5(4) . .
C18 C19 Th1 77.8(4) . .
C27 C19 Th1 128.8(5) . .
C21 C20 C19 111.8(7) . .
C21 C20 Th1 75.7(4) . .
C19 C20 Th1 81.8(4) . .
C21 C20 H20 124.1 . .
C19 C20 H20 124.1 . .
Th1 C20 H20 110.4 . .
C20 C21 C22 104.8(7) . .
C20 C21 C31 127.8(7) . .
C22 C21 C31 125.1(7) . .
C20 C21 Th1 75.3(4) . .
C22 C21 Th1 77.2(4) . .
C31 C21 Th1 126.2(5) . .
C18 C22 C21 110.8(7) . .
C18 C22 Th1 82.3(4) . .
C21 C22 Th1 73.4(4) . .
C18 C22 H22 124.6 . .
C21 C22 H22 124.6 . .
Th1 C22 H22 111.6 . .
C26 C23 C24 104.0(7) . .
C26 C23 C25 109.4(7) . .
C24 C23 C25 107.6(7) . .
C26 C23 C18 118.0(7) . .
C24 C23 C18 112.0(7) . .
C25 C23 C18 105.6(6) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C19 C27 C30 111.1(7) . .
C19 C27 C28 109.0(6) . .
C30 C27 C28 107.0(7) . .
C19 C27 C29 116.4(7) . .
C30 C27 C29 104.6(6) . .
C28 C27 C29 108.3(6) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C34 C31 C21 107.2(7) . .
C34 C31 C33 105.3(7) . .
C21 C31 C33 113.8(7) . .
C34 C31 C32 110.2(7) . .
C21 C31 C32 110.7(7) . .
C33 C31 C32 109.5(7) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
S1 C35 S2 118.5(5) . .
S1 C35 S3 124.4(4) . 15
S2 C35 S3 116.7(4) . 15
C37 C36 C41 120.0 . .
C37 C36 H36 120.0 . .
C41 C36 H36 120.0 . .
C36 C37 C38 120.0 . .
C36 C37 H37 120.0 . .
C38 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C41 120.0 . .
C39 C40 H40 120.0 . .
C41 C40 H40 120.0 . .
C40 C41 C36 120.0 . .
C40 C41 H41 120.0 . .
C36 C41 H41 120.0 . .
C35 S1 Th1 88.8(3) . .
C35 S2 Th1 91.3(3) . .
C35 S3 Th1 138.8(3) 14_455 .
C4 Th1 C20 137.4(2) . .
C4 Th1 C5 28.6(2) . .
C20 Th1 C5 166.1(2) . .
C4 Th1 C21 108.4(2) . .
C20 Th1 C21 29.1(2) . .
C5 Th1 C21 137.0(2) . .
C4 Th1 S3 116.06(16) . .
C20 Th1 S3 78.60(16) . .
C5 Th1 S3 107.08(16) . .
C21 Th1 S3 89.58(16) . .
C4 Th1 S2 120.70(16) . .
C20 Th1 S2 101.25(18) . .
C5 Th1 S2 92.51(16) . .
C21 Th1 S2 130.28(18) . .
S3 Th1 S2 76.20(6) . .
C4 Th1 C22 95.1(2) . .
C20 Th1 C22 47.0(2) . .
C5 Th1 C22 121.1(2) . .
C21 Th1 C22 29.40(19) . .
S3 Th1 C22 118.91(16) . .
S2 Th1 C22 131.17(17) . .
C4 Th1 C3 29.5(2) . .
C20 Th1 C3 122.3(2) . .
C5 Th1 C3 46.4(2) . .
C21 Th1 C3 95.9(2) . .
S3 Th1 C3 90.13(17) . .
S2 Th1 C3 130.82(17) . .
C22 Th1 C3 97.0(2) . .
C4 Th1 S1 84.51(16) . .
C20 Th1 S1 112.18(17) . .
C5 Th1 S1 72.61(16) . .
C21 Th1 S1 120.35(16) . .
S3 Th1 S1 137.39(6) . .
S2 Th1 S1 61.40(6) . .
C22 Th1 S1 93.80(16) . .
C3 Th1 S1 113.67(17) . .
C4 Th1 C19 138.8(2) . .
C20 Th1 C19 28.8(2) . .
C5 Th1 C19 152.9(2) . .
C21 Th1 C19 48.2(2) . .
S3 Th1 C19 99.10(16) . .
S2 Th1 C19 86.86(16) . .
C22 Th1 C19 46.8(2) . .
C3 Th1 C19 142.3(2) . .
S1 Th1 C19 83.44(15) . .
C4 Th1 C1 48.0(2) . .
C20 Th1 C1 154.5(2) . .
C5 Th1 C1 28.53(19) . .
C21 Th1 C1 139.8(2) . .
S3 Th1 C1 78.59(15) . .
S2 Th1 C1 84.28(15) . .
C22 Th1 C1 141.7(2) . .
C3 Th1 C1 46.6(2) . .
S1 Th1 C1 92.47(15) . .
C19 Th1 C1 171.1(2) . .
C4 Th1 C2 47.6(2) . .
C20 Th1 C2 129.2(2) . .
C5 Th1 C2 46.4(2) . .
C21 Th1 C2 111.5(2) . .
S3 Th1 C2 68.53(15) . .
S2 Th1 C2 106.91(15) . .
C22 Th1 C2 121.9(2) . .
C3 Th1 C2 27.56(19) . .
S1 Th1 C2 118.34(15) . .
C19 Th1 C2 157.8(2) . .
C1 Th1 C2 28.53(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.426(9) .
C1 C2 1.467(10) .
C1 C6 1.539(9) .
C1 Th1 2.957(8) .
C2 C3 1.399(10) .
C2 C10 1.556(10) .
C2 Th1 2.992(8) .
C3 C4 1.434(10) .
C3 Th1 2.852(7) .
C3 H3 0.9300 .
C4 C5 1.378(10) .
C4 C14 1.537(10) .
C4 Th1 2.777(8) .
C5 Th1 2.794(7) .
C5 H5 0.9300 .
C6 C9 1.509(10) .
C6 C8 1.538(10) .
C6 C7 1.538(10) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C13 1.536(10) .
C10 C11 1.545(10) .
C10 C12 1.557(11) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C15 1.512(11) .
C14 C17 1.528(11) .
C14 C16 1.541(10) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C22 1.403(10) .
C18 C19 1.450(10) .
C18 C23 1.556(10) .
C18 Th1 2.997(7) .
C19 C20 1.433(10) .
C19 C27 1.508(11) .
C19 Th1 2.948(8) .
C20 C21 1.403(10) .
C20 Th1 2.790(7) .
C20 H20 0.9300 .
C21 C22 1.431(9) .
C21 C31 1.524(10) .
C21 Th1 2.795(7) .
C22 Th1 2.843(7) .
C22 H22 0.9300 .
C23 C26 1.514(11) .
C23 C24 1.523(11) .
C23 C25 1.535(10) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C30 1.531(10) .
C27 C28 1.531(10) .
C27 C29 1.557(10) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 C34 1.516(10) .
C31 C33 1.539(11) .
C31 C32 1.540(10) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 H34A 0.9600 .
C34 H34B 0.9600 .
C34 H34C 0.9600 .
C35 S1 1.702(8) .
C35 S2 1.708(7) .
C35 S3 1.711(8) 15
C36 C37 1.3900 .
C36 C41 1.3900 .
C36 H36 0.9300 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 H38 0.9300 .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 H40 0.9300 .
C41 H41 0.9300 .
S1 Th1 2.909(2) .
S2 Th1 2.829(2) .
S3 C35 1.712(8) 14_455
S3 Th1 2.819(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1309 310 ' '
2 0.000 0.000 0.500 36 11 ' '
3 0.333 0.667 0.667 1311 310 ' '
4 0.333 0.667 0.167 38 11 ' '
5 0.667 0.333 0.333 1311 310 ' '
6 0.667 0.333 0.833 38 11 ' '
