#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:26:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178812 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/66/4106635.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_4106635
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         'C45 H68 N S2 Th'
_chemical_formula_sum            'C45 H68 N S2 Th'
_chemical_formula_weight         919.16
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.819(12)
_cell_angle_beta                 91.689(13)
_cell_angle_gamma                115.728(8)
_cell_formula_units_Z            2
_cell_length_a                   10.281(5)
_cell_length_b                   10.986(5)
_cell_length_c                   21.757(13)
_cell_measurement_reflns_used    1400
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.05
_cell_measurement_theta_min      2.22
_cell_volume                     2136.4(19)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0484
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10850
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  0.7607
_exptl_absorpt_correction_T_min  0.5315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0327P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1016
_reflns_number_gt                6240
_reflns_number_total             7671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja205280k_si_002_06.cif
_cod_data_source_block           compound13
_cod_database_code               4106635
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Th1 Th 0.86982(3) 0.54076(3) 0.249648(13) 0.01704(9) Uani 1 1 d .
S1 S 0.7623(2) 0.7292(2) 0.27174(9) 0.0246(4) Uani 1 1 d .
S2 S 0.5065(2) 0.6360(2) 0.17481(10) 0.0327(5) Uani 1 1 d .
N1 N 0.6732(7) 0.5020(6) 0.1774(3) 0.0205(14) Uani 1 1 d .
C1 C 1.0686(8) 0.7218(7) 0.1860(3) 0.0204(17) Uani 1 1 d .
C2 C 1.1554(8) 0.7013(7) 0.2325(3) 0.0210(17) Uani 1 1 d .
C3 C 1.1351(7) 0.5622(7) 0.2108(3) 0.0167(16) Uani 1 1 d .
H3 H 1.1796 0.5206 0.2325 0.020 Uiso 1 1 calc R
C4 C 1.0409(8) 0.4944(7) 0.1534(3) 0.0176(16) Uani 1 1 d .
C5 C 0.9971(8) 0.5916(7) 0.1399(3) 0.0215(17) Uani 1 1 d .
H5 H 0.9286 0.5723 0.1044 0.026 Uiso 1 1 calc R
C6 C 1.0756(8) 0.8523(7) 0.1682(3) 0.0220(17) Uani 1 1 d .
C7 C 0.9391(9) 0.8183(8) 0.1260(3) 0.0282(19) Uani 1 1 d .
H7A H 0.9228 0.7429 0.0882 0.042 Uiso 1 1 calc R
H7B H 0.9501 0.9017 0.1129 0.042 Uiso 1 1 calc R
H7C H 0.8556 0.7883 0.1494 0.042 Uiso 1 1 calc R
C8 C 1.2029(9) 0.8980(8) 0.1287(4) 0.034(2) Uani 1 1 d .
H8A H 1.1851 0.8206 0.0915 0.052 Uiso 1 1 calc R
H8B H 1.2944 0.9234 0.1550 0.052 Uiso 1 1 calc R
H8C H 1.2099 0.9789 0.1144 0.052 Uiso 1 1 calc R
C9 C 1.0996(8) 0.9781(7) 0.2232(3) 0.0265(18) Uani 1 1 d .
H9A H 1.1078 1.0560 0.2060 0.040 Uiso 1 1 calc R
H9B H 1.1896 1.0068 0.2515 0.040 Uiso 1 1 calc R
H9C H 1.0169 0.9519 0.2472 0.040 Uiso 1 1 calc R
C10 C 1.2547(8) 0.7996(8) 0.2938(3) 0.0224(17) Uani 1 1 d .
C11 C 1.3899(8) 0.9227(8) 0.2821(4) 0.032(2) Uani 1 1 d .
H11A H 1.4463 0.8866 0.2549 0.049 Uiso 1 1 calc R
H11B H 1.4506 0.9822 0.3230 0.049 Uiso 1 1 calc R
H11C H 1.3589 0.9779 0.2611 0.049 Uiso 1 1 calc R
C12 C 1.1674(9) 0.8530(8) 0.3397(3) 0.0293(19) Uani 1 1 d .
H12A H 1.1263 0.9020 0.3192 0.044 Uiso 1 1 calc R
H12B H 1.2324 0.9174 0.3788 0.044 Uiso 1 1 calc R
H12C H 1.0882 0.7734 0.3502 0.044 Uiso 1 1 calc R
C13 C 1.3115(9) 0.7216(9) 0.3280(4) 0.034(2) Uani 1 1 d .
H13A H 1.2290 0.6433 0.3376 0.051 Uiso 1 1 calc R
H13B H 1.3740 0.7856 0.3678 0.051 Uiso 1 1 calc R
H13C H 1.3680 0.6859 0.3007 0.051 Uiso 1 1 calc R
C14 C 1.0290(9) 0.3661(8) 0.1029(4) 0.0259(18) Uani 1 1 d .
C15 C 1.0913(9) 0.2837(8) 0.1301(4) 0.032(2) Uani 1 1 d .
H15A H 1.0942 0.2111 0.0955 0.048 Uiso 1 1 calc R
H15B H 1.0296 0.2399 0.1601 0.048 Uiso 1 1 calc R
H15C H 1.1903 0.3469 0.1523 0.048 Uiso 1 1 calc R
C16 C 0.8718(9) 0.2708(8) 0.0696(4) 0.031(2) Uani 1 1 d .
H16A H 0.8380 0.3230 0.0477 0.046 Uiso 1 1 calc R
H16B H 0.8084 0.2388 0.1013 0.046 Uiso 1 1 calc R
H16C H 0.8688 0.1897 0.0384 0.046 Uiso 1 1 calc R
C17 C 1.1247(9) 0.4238(9) 0.0541(4) 0.034(2) Uani 1 1 d .
H17A H 1.1281 0.3467 0.0225 0.051 Uiso 1 1 calc R
H17B H 1.2235 0.4900 0.0756 0.051 Uiso 1 1 calc R
H17C H 1.0840 0.4720 0.0327 0.051 Uiso 1 1 calc R
C18 C 0.8120(8) 0.5200(7) 0.3792(3) 0.0210(17) Uani 1 1 d .
C19 C 0.6733(8) 0.4320(7) 0.3404(3) 0.0187(16) Uani 1 1 d .
C20 C 0.6903(8) 0.3211(8) 0.2992(3) 0.0205(17) Uani 1 1 d .
H20 H 0.6166 0.2485 0.2668 0.025 Uiso 1 1 calc R
C21 C 0.8295(8) 0.3334(7) 0.3129(3) 0.0173(16) Uani 1 1 d .
C22 C 0.9059(8) 0.4589(7) 0.3614(3) 0.0194(16) Uani 1 1 d .
H22 H 1.0052 0.4965 0.3793 0.023 Uiso 1 1 calc R
C23 C 0.8581(9) 0.6398(8) 0.4419(3) 0.0245(18) Uani 1 1 d .
C24 C 1.0157(9) 0.6853(8) 0.4708(3) 0.031(2) Uani 1 1 d .
H24A H 1.0460 0.7664 0.5076 0.047 Uiso 1 1 calc R
H24B H 1.0807 0.7106 0.4388 0.047 Uiso 1 1 calc R
H24C H 1.0208 0.6080 0.4843 0.047 Uiso 1 1 calc R
C25 C 0.8503(10) 0.7721(8) 0.4350(4) 0.037(2) Uani 1 1 d .
H25A H 0.8714 0.8369 0.4772 0.056 Uiso 1 1 calc R
H25B H 0.7523 0.7472 0.4151 0.056 Uiso 1 1 calc R
H25C H 0.9222 0.8170 0.4084 0.056 Uiso 1 1 calc R
C26 C 0.7656(10) 0.5818(9) 0.4920(4) 0.042(2) Uani 1 1 d .
H26A H 0.7710 0.4968 0.4958 0.063 Uiso 1 1 calc R
H26B H 0.6639 0.5594 0.4791 0.063 Uiso 1 1 calc R
H26C H 0.8026 0.6520 0.5331 0.063 Uiso 1 1 calc R
C27 C 0.5159(8) 0.4154(8) 0.3437(4) 0.0252(18) Uani 1 1 d .
C28 C 0.4991(9) 0.5460(8) 0.3723(4) 0.036(2) Uani 1 1 d .
H28A H 0.5541 0.5902 0.4153 0.055 Uiso 1 1 calc R
H28B H 0.3957 0.5205 0.3743 0.055 Uiso 1 1 calc R
H28C H 0.5367 0.6116 0.3457 0.055 Uiso 1 1 calc R
C29 C 0.4453(9) 0.3090(8) 0.3828(4) 0.031(2) Uani 1 1 d .
H29A H 0.4451 0.2202 0.3618 0.046 Uiso 1 1 calc R
H29B H 0.3447 0.2939 0.3858 0.046 Uiso 1 1 calc R
H29C H 0.5009 0.3451 0.4256 0.046 Uiso 1 1 calc R
C30 C 0.4272(9) 0.3510(9) 0.2772(4) 0.036(2) Uani 1 1 d .
H30A H 0.4754 0.4105 0.2491 0.054 Uiso 1 1 calc R
H30B H 0.3291 0.3437 0.2797 0.054 Uiso 1 1 calc R
H30C H 0.4200 0.2576 0.2602 0.054 Uiso 1 1 calc R
C31 C 0.8739(8) 0.2159(7) 0.2946(3) 0.0190(16) Uani 1 1 d .
C32 C 0.8194(9) 0.1260(8) 0.3410(4) 0.0277(19) Uani 1 1 d .
H32A H 0.8360 0.0432 0.3278 0.042 Uiso 1 1 calc R
H32B H 0.7148 0.0965 0.3413 0.042 Uiso 1 1 calc R
H32C H 0.8722 0.1802 0.3838 0.042 Uiso 1 1 calc R
C33 C 0.8008(8) 0.1251(8) 0.2276(3) 0.0292(19) Uani 1 1 d .
H33A H 0.8311 0.1826 0.1972 0.044 Uiso 1 1 calc R
H33B H 0.6946 0.0844 0.2260 0.044 Uiso 1 1 calc R
H33C H 0.8299 0.0499 0.2165 0.044 Uiso 1 1 calc R
C34 C 1.0380(8) 0.2744(8) 0.3012(4) 0.0256(18) Uani 1 1 d .
H34A H 1.0753 0.3322 0.2713 0.038 Uiso 1 1 calc R
H34B H 1.0643 0.1971 0.2917 0.038 Uiso 1 1 calc R
H34C H 1.0808 0.3317 0.3448 0.038 Uiso 1 1 calc R
C42 C 0.6416(8) 0.6090(8) 0.2014(3) 0.0242(18) Uani 1 1 d .
C36 C 0.5999(8) 0.4043(8) 0.1164(3) 0.0228(17) Uani 1 1 d .
C37 C 0.5293(8) 0.2620(8) 0.1118(4) 0.0278(19) Uani 1 1 d .
H37 H 0.5248 0.2297 0.1491 0.033 Uiso 1 1 calc R
C38 C 0.4654(9) 0.1670(8) 0.0534(4) 0.033(2) Uani 1 1 d .
H38 H 0.4177 0.0699 0.0511 0.039 Uiso 1 1 calc R
C39 C 0.4694(8) 0.2102(8) -0.0017(4) 0.0247(18) Uani 1 1 d .
C40 C 0.3990(10) 0.1077(9) -0.0658(4) 0.044(2) Uani 1 1 d .
H40A H 0.4535 0.1454 -0.0989 0.066 Uiso 1 1 calc R
H40B H 0.2982 0.0922 -0.0742 0.066 Uiso 1 1 calc R
H40C H 0.3997 0.0187 -0.0658 0.066 Uiso 1 1 calc R
C41 C 0.5408(8) 0.3524(9) 0.0037(3) 0.0275(19) Uani 1 1 d .
H41 H 0.5455 0.3847 -0.0336 0.033 Uiso 1 1 calc R
C35 C 0.6058(8) 0.4495(8) 0.0621(3) 0.0264(18) Uani 1 1 d .
H42 H 0.6541 0.5467 0.0645 0.032 Uiso 1 1 calc R
C43 C 0.3824(9) 1.0016(9) 0.5290(4) 0.033(2) Uani 1 1 d .
H43 H 0.3015 1.0027 0.5487 0.040 Uiso 1 1 calc R
C44 C 0.4221(9) 0.8968(9) 0.5296(4) 0.034(2) Uani 1 1 d .
H44 H 0.3690 0.8259 0.5500 0.041 Uiso 1 1 calc R
C45 C 0.5390(9) 0.8953(9) 0.5004(4) 0.033(2) Uani 1 1 d .
H45 H 0.5654 0.8226 0.5006 0.040 Uiso 1 1 calc R
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'
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
N1 Th1 S1 62.26(15) .
N1 Th1 C2 120.5(2) .
S1 Th1 C2 102.57(16) .
N1 Th1 C20 91.4(2) .
S1 Th1 C20 106.25(15) .
C2 Th1 C20 144.5(2) .
N1 Th1 C21 117.5(2) .
S1 Th1 C21 127.87(15) .
C2 Th1 C21 115.7(2) .
C20 Th1 C21 28.86(19) .
N1 Th1 C5 76.9(2) .
S1 Th1 C5 100.69(16) .
C2 Th1 C5 48.1(2) .
C20 Th1 C5 141.2(2) .
C21 Th1 C5 131.1(2) .
N1 Th1 C3 122.1(2) .
S1 Th1 C3 130.97(15) .
C2 Th1 C3 29.32(19) .
C20 Th1 C3 121.6(2) .
C21 Th1 C3 95.2(2) .
C5 Th1 C3 46.9(2) .
N1 Th1 C1 90.9(2) .
S1 Th1 C1 85.03(16) .
C2 Th1 C1 30.0(2) .
C20 Th1 C1 168.21(19) .
C21 Th1 C1 143.2(2) .
C5 Th1 C1 29.2(2) .
C3 Th1 C1 48.3(2) .
N1 Th1 C22 136.5(2) .
S1 Th1 C22 111.50(14) .
C2 Th1 C22 103.0(2) .
C20 Th1 C22 47.0(2) .
C21 Th1 C22 28.99(19) .
C5 Th1 C22 141.6(2) .
C3 Th1 C22 95.1(2) .
C1 Th1 C22 132.5(2) .
N1 Th1 C4 95.0(2) .
S1 Th1 C4 129.15(15) .
C2 Th1 C4 48.19(19) .
C20 Th1 C4 120.0(2) .
C21 Th1 C4 102.9(2) .
C5 Th1 C4 28.64(19) .
C3 Th1 C4 28.39(19) .
C1 Th1 C4 48.3(2) .
C22 Th1 C4 115.1(2) .
N1 Th1 C19 91.2(2) .
S1 Th1 C19 80.82(14) .
C2 Th1 C19 146.2(2) .
C20 Th1 C19 28.67(19) .
C21 Th1 C19 47.69(19) .
C5 Th1 C19 165.3(2) .
C3 Th1 C19 140.8(2) .
C1 Th1 C19 162.77(19) .
C22 Th1 C19 46.9(2) .
C4 Th1 C19 148.36(19) .
N1 Th1 C18 116.9(2) .
S1 Th1 C18 84.26(15) .
C2 Th1 C18 117.9(2) .
C20 Th1 C18 46.7(2) .
C21 Th1 C18 47.41(19) .
C5 Th1 C18 165.8(2) .
C3 Th1 C18 120.3(2) .
C1 Th1 C18 140.4(2) .
C22 Th1 C18 28.29(19) .
C4 Th1 C18 143.2(2) .
C19 Th1 C18 28.3(2) .
C42 S1 Th1 80.4(3) .
C42 N1 C36 121.0(6) .
C42 N1 Th1 104.3(5) .
C36 N1 Th1 134.4(5) .
C5 C1 C2 105.6(6) .
C5 C1 C6 117.9(6) .
C2 C1 C6 133.5(6) .
C5 C1 Th1 75.2(4) .
C2 C1 Th1 73.8(4) .
C6 C1 Th1 131.0(5) .
C3 C2 C1 106.8(6) .
C3 C2 C10 121.7(7) .
C1 C2 C10 131.5(6) .
C3 C2 Th1 76.4(4) .
C1 C2 Th1 76.2(4) .
C10 C2 Th1 113.8(4) .
C4 C3 C2 110.6(6) .
C4 C3 Th1 78.5(4) .
C2 C3 Th1 74.3(4) .
C4 C3 H3 124.7 .
C2 C3 H3 124.7 .
Th1 C3 H3 114.4 .
C3 C4 C5 105.8(6) .
C3 C4 C14 127.4(7) .
C5 C4 C14 123.5(6) .
C3 C4 Th1 73.1(4) .
C5 C4 Th1 73.0(4) .
C14 C4 Th1 135.0(5) .
C4 C5 C1 111.0(7) .
C4 C5 Th1 78.4(4) .
C1 C5 Th1 75.6(4) .
C4 C5 H5 124.5 .
C1 C5 H5 124.5 .
Th1 C5 H5 113.4 .
C7 C6 C9 106.1(6) .
C7 C6 C1 111.6(6) .
C9 C6 C1 117.1(6) .
C7 C6 C8 107.1(6) .
C9 C6 C8 108.7(6) .
C1 C6 C8 105.9(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 .
C2 C10 C13 110.2(6) .
C2 C10 C11 112.7(6) .
C13 C10 C11 106.4(6) .
C2 C10 C12 109.9(6) .
C13 C10 C12 106.5(6) .
C11 C10 C12 110.9(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 106.5(6) .
C15 C14 C16 110.8(6) .
C17 C14 C16 109.1(7) .
C15 C14 C4 112.1(6) .
C17 C14 C4 105.8(6) .
C16 C14 C4 112.1(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 107.6(6) .
C22 C18 C23 119.4(7) .
C19 C18 C23 131.3(6) .
C22 C18 Th1 72.1(4) .
C19 C18 Th1 75.7(4) .
C23 C18 Th1 128.9(5) .
C20 C19 C18 105.7(6) .
C20 C19 C27 117.7(6) .
C18 C19 C27 135.1(6) .
C20 C19 Th1 70.2(4) .
C18 C19 Th1 76.0(4) .
C27 C19 Th1 128.4(5) .
C21 C20 C19 110.9(7) .
C21 C20 Th1 76.0(4) .
C19 C20 Th1 81.1(4) .
C21 C20 H20 124.5 .
C19 C20 H20 124.5 .
Th1 C20 H20 110.5 .
C20 C21 C22 106.2(6) .
C20 C21 C31 125.8(7) .
C22 C21 C31 125.6(6) .
C20 C21 Th1 75.1(4) .
C22 C21 Th1 76.9(4) .
C31 C21 Th1 127.3(4) .
C21 C22 C18 109.6(7) .
C21 C22 Th1 74.1(4) .
C18 C22 Th1 79.6(4) .
C21 C22 H22 125.2 .
C18 C22 H22 125.2 .
Th1 C22 H22 113.2 .
C25 C23 C26 110.2(6) .
C25 C23 C24 106.8(6) .
C26 C23 C24 104.4(7) .
C25 C23 C18 115.5(6) .
C26 C23 C18 108.8(6) .
C24 C23 C18 110.6(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 .
C28 C27 C30 106.9(7) .
C28 C27 C29 108.8(6) .
C30 C27 C29 106.8(7) .
C28 C27 C19 117.5(7) .
C30 C27 C19 110.2(6) .
C29 C27 C19 106.2(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 C32 108.2(6) .
C34 C31 C21 110.8(6) .
C32 C31 C21 107.1(6) .
C34 C31 C33 111.9(6) .
C32 C31 C33 108.3(6) .
C21 C31 C33 110.3(6) .
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 .
N1 C42 S2 128.1(6) .
N1 C42 S1 113.0(5) .
S2 C42 S1 118.9(5) .
N1 C42 Th1 49.7(4) .
S2 C42 Th1 176.1(4) .
S1 C42 Th1 63.4(2) .
C35 C36 C37 119.2(7) .
C35 C36 N1 121.0(7) .
C37 C36 N1 119.7(6) .
C38 C37 C36 120.4(7) .
C38 C37 H37 119.8 .
C36 C37 H37 119.8 .
C37 C38 C39 121.4(7) .
C37 C38 H38 119.3 .
C39 C38 H38 119.3 .
C38 C39 C41 117.4(7) .
C38 C39 C40 121.9(7) .
C41 C39 C40 120.6(7) .
C39 C40 H40A 109.5 .
C39 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C39 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
C39 C41 C35 122.0(7) .
C39 C41 H41 119.0 .
C35 C41 H41 119.0 .
C36 C35 C41 119.6(7) .
C36 C35 H42 120.2 .
C41 C35 H42 120.2 .
C45 C43 C44 119.5(8) 2_676
C45 C43 H43 120.3 2_676
C44 C43 H43 120.3 .
C45 C44 C43 119.9(8) .
C45 C44 H44 120.0 .
C43 C44 H44 120.0 .
C43 C45 C44 120.6(8) 2_676
C43 C45 H45 119.7 2_676
C44 C45 H45 119.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 N1 2.347(6) .
Th1 S1 2.704(2) .
Th1 C2 2.780(7) .
Th1 C20 2.793(7) .
Th1 C21 2.804(7) .
Th1 C5 2.806(7) .
Th1 C3 2.806(7) .
Th1 C1 2.812(7) .
Th1 C22 2.840(7) .
Th1 C4 2.875(7) .
Th1 C19 2.931(7) .
Th1 C18 2.935(7) .
S1 C42 1.787(8) .
S2 C42 1.655(8) .
N1 C42 1.353(9) .
N1 C36 1.445(9) .
C1 C5 1.415(10) .
C1 C2 1.446(10) .
C1 C6 1.540(10) .
C2 C3 1.414(9) .
C2 C10 1.521(10) .
C3 C4 1.395(9) .
C3 H3 0.9500 .
C4 C5 1.406(9) .
C4 C14 1.537(9) .
C5 H5 0.9500 .
C6 C7 1.507(10) .
C6 C9 1.536(9) .
C6 C8 1.547(10) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C13 1.522(10) .
C10 C11 1.539(10) .
C10 C12 1.549(10) .
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 C15 1.516(10) .
C14 C17 1.521(10) .
C14 C16 1.536(10) .
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 .
C18 C22 1.414(9) .
C18 C19 1.432(10) .
C18 C23 1.563(10) .
C19 C20 1.424(9) .
C19 C27 1.553(9) .
C20 C21 1.395(9) .
C20 H20 0.9500 .
C21 C22 1.413(10) .
C21 C31 1.525(9) .
C22 H22 0.9500 .
C23 C25 1.529(10) .
C23 C26 1.530(10) .
C23 C24 1.539(11) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.516(10) .
C27 C30 1.527(11) .
C27 C29 1.535(10) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
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 C34 1.512(10) .
C31 C32 1.517(9) .
C31 C33 1.525(10) .
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 .
C36 C35 1.372(10) .
C36 C37 1.387(10) .
C37 C38 1.379(10) .
C37 H37 0.9500 .
C38 C39 1.380(10) .
C38 H38 0.9500 .
C39 C41 1.383(10) .
C39 C40 1.506(10) .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C35 1.389(10) .
C41 H41 0.9500 .
C35 H42 0.9500 .
C43 C45 1.379(11) 2_676
C43 C44 1.381(11) .
C43 H43 0.9500 .
C44 C45 1.380(11) .
C44 H44 0.9500 .
C45 C43 1.379(11) 2_676
C45 H45 0.9500 .
