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#$Date: 2016-06-11 04:28:28 +0300 (Sat, 11 Jun 2016) $
#$Revision: 183320 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/65/4086521.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_4086521
loop_
_publ_author_name
'Yang, Pikun'
'Zhou, Enwei'
'Fang, Bo'
'Hou, Guohua'
'Zi, Guofu'
'Walter, Marc D.'
_publ_section_title
;
 Preparation of (η5-C5Me5)2Th(bipy) and Its Reactivity toward Small
 Molecules
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.6b00357
_journal_year                    2016
_chemical_formula_moiety         'C60 H76 N2 S4 Th2'
_chemical_formula_sum            'C60 H76 N2 S4 Th2'
_chemical_formula_weight         1417.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 95.557(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.555(2)
_cell_length_b                   16.993(3)
_cell_length_c                   12.738(2)
_cell_measurement_reflns_used    4328
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.40
_cell_volume                     2704.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker 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  0.0546
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19761
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.656
_diffrn_reflns_theta_min         2.004
_exptl_absorpt_coefficient_mu    5.686
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         5.859
_refine_diff_density_min         -5.846
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6942
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0515
_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)+(0.0677P)²+21.2863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5298
_reflns_number_total             6942
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om6b00357_si_002.cif
_cod_data_source_block           compound16
_cod_original_cell_volume        2704.9(8)
_cod_database_code               4086521
_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   0.396
_shelx_estimated_absorpt_t_max   0.396
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.8674(6) 0.1321(6) 0.9808(7) 0.0260(19) Uani 1 1 d . .
C2 C 0.8271(7) 0.0832(6) 0.8951(7) 0.029(2) Uani 1 1 d . .
C3 C 0.8111(7) 0.0079(5) 0.9364(8) 0.031(2) Uani 1 1 d . .
C4 C 0.8380(6) 0.0100(5) 1.0452(8) 0.0276(19) Uani 1 1 d . .
C5 C 0.8705(7) 0.0870(5) 1.0739(7) 0.0261(18) Uani 1 1 d . .
C6 C 0.9247(8) 0.2079(6) 0.9635(8) 0.039(2) Uani 1 1 d . .
H6A H 0.9556 0.2287 1.0314 0.058 Uiso 1 1 calc R U
H6B H 0.8739 0.2461 0.9297 0.058 Uiso 1 1 calc R U
H6C H 0.9819 0.1983 0.9179 0.058 Uiso 1 1 calc R U
C7 C 0.8299(10) 0.1048(8) 0.7821(8) 0.054(3) Uani 1 1 d . .
H7A H 0.9031 0.1190 0.7691 0.081 Uiso 1 1 calc R U
H7B H 0.7823 0.1497 0.7651 0.081 Uiso 1 1 calc R U
H7C H 0.8060 0.0599 0.7376 0.081 Uiso 1 1 calc R U
C8 C 0.7884(8) -0.0642(7) 0.8681(10) 0.051(3) Uani 1 1 d . .
H8A H 0.7181 -0.0588 0.8281 0.076 Uiso 1 1 calc R U
H8B H 0.7890 -0.1111 0.9130 0.076 Uiso 1 1 calc R U
H8C H 0.8436 -0.0694 0.8191 0.076 Uiso 1 1 calc R U
C9 C 0.8477(8) -0.0590(6) 1.1197(10) 0.043(3) Uani 1 1 d . .
H9A H 0.8096 -0.1043 1.0865 0.064 Uiso 1 1 calc R U
H9B H 0.8164 -0.0453 1.1848 0.064 Uiso 1 1 calc R U
H9C H 0.9234 -0.0724 1.1362 0.064 Uiso 1 1 calc R U
C10 C 0.9173(8) 0.1113(7) 1.1815(8) 0.041(3) Uani 1 1 d . .
H10A H 0.8597 0.1264 1.2241 0.061 Uiso 1 1 calc R U
H10B H 0.9655 0.1561 1.1756 0.061 Uiso 1 1 calc R U
H10C H 0.9575 0.0672 1.2155 0.061 Uiso 1 1 calc R U
C11 C 0.6961(7) 0.2633(4) 1.0868(6) 0.0203(16) Uani 1 1 d . .
C12 C 0.6277(7) 0.2315(5) 1.1581(6) 0.0213(16) Uani 1 1 d . .
C13 C 0.5249(7) 0.2227(5) 1.1032(7) 0.0223(17) Uani 1 1 d . .
C14 C 0.5302(7) 0.2454(5) 0.9972(7) 0.0246(18) Uani 1 1 d . .
C15 C 0.6383(7) 0.2696(5) 0.9868(7) 0.0225(17) Uani 1 1 d . .
C16 C 0.7986(7) 0.3057(5) 1.1251(7) 0.0291(19) Uani 1 1 d . .
H16A H 0.7824 0.3489 1.1720 0.044 Uiso 1 1 calc R U
H16B H 0.8317 0.3269 1.0645 0.044 Uiso 1 1 calc R U
H16C H 0.8480 0.2687 1.1636 0.044 Uiso 1 1 calc R U
C17 C 0.6558(8) 0.2257(6) 1.2763(7) 0.037(2) Uani 1 1 d . .
H17A H 0.7278 0.2035 1.2907 0.055 Uiso 1 1 calc R U
H17B H 0.6040 0.1915 1.3068 0.055 Uiso 1 1 calc R U
H17C H 0.6538 0.2782 1.3077 0.055 Uiso 1 1 calc R U
C18 C 0.4261(7) 0.2044(6) 1.1557(8) 0.034(2) Uani 1 1 d . .
H18A H 0.3629 0.2131 1.1057 0.050 Uiso 1 1 calc R U
H18B H 0.4228 0.2388 1.2170 0.050 Uiso 1 1 calc R U
H18C H 0.4281 0.1493 1.1786 0.050 Uiso 1 1 calc R U
C19 C 0.4383(8) 0.2564(6) 0.9152(8) 0.038(2) Uani 1 1 d . .
H19A H 0.3761 0.2273 0.9356 0.056 Uiso 1 1 calc R U
H19B H 0.4576 0.2367 0.8473 0.056 Uiso 1 1 calc R U
H19C H 0.4206 0.3125 0.9089 0.056 Uiso 1 1 calc R U
C20 C 0.6716(9) 0.3085(7) 0.8895(8) 0.043(3) Uani 1 1 d . .
H20A H 0.7345 0.3416 0.9084 0.064 Uiso 1 1 calc R U
H20B H 0.6128 0.3411 0.8576 0.064 Uiso 1 1 calc R U
H20C H 0.6894 0.2682 0.8391 0.064 Uiso 1 1 calc R U
C21 C 0.4503(6) 0.0420(5) 0.8565(6) 0.0163(15) Uani 1 1 d . .
C22 C 0.5708(6) 0.0790(4) 0.7260(6) 0.0142(9) Uani 1 1 d . .
C23 C 0.5881(9) 0.0073(8) 0.6729(9) 0.047(3) Uani 1 1 d . .
H23 H 0.5790 -0.0420 0.7061 0.057 Uiso 1 1 calc R U
C24 C 0.6192(10) 0.0112(9) 0.5698(9) 0.057(3) Uani 1 1 d . .
H24 H 0.6328 -0.0362 0.5339 0.068 Uiso 1 1 calc R U
C25 C 0.6306(11) 0.0834(8) 0.5189(8) 0.056(4) Uani 1 1 d . .
H25 H 0.6455 0.0853 0.4472 0.068 Uiso 1 1 calc R U
C26 C 0.6197(10) 0.1516(8) 0.5755(9) 0.051(3) Uani 1 1 d . .
H26 H 0.6336 0.2010 0.5446 0.061 Uiso 1 1 calc R U
C27 C 0.5879(9) 0.1488(7) 0.6795(9) 0.046(3) Uani 1 1 d . .
H27 H 0.5786 0.1964 0.7167 0.056 Uiso 1 1 calc R U
C28 C 0.6017(12) 0.4868(9) 0.0362(11) 0.072(5) Uani 1 1 d . .
H28 H 0.6747 0.4758 0.0580 0.086 Uiso 1 1 calc R U
C29 C 0.5280(12) 0.4432(7) 0.0736(10) 0.055(3) Uani 1 1 d . .
H29 H 0.5472 0.4059 0.1278 0.066 Uiso 1 1 calc R U
C30 C 0.4221(12) 0.4517(9) 0.0338(11) 0.068(4) Uani 1 1 d . .
H30 H 0.3681 0.4171 0.0536 0.082 Uiso 1 1 calc R U
N1 N 0.5435(5) 0.0881(3) 0.8161(5) 0.0142(9) Uani 1 1 d . U
S1 S 0.41344(17) 0.06648(13) 0.98138(16) 0.0229(3) Uani 1 1 d . .
S2 S 0.38003(17) -0.02790(12) 0.78824(16) 0.0229(3) Uani 1 1 d . .
Th1 Th 0.64862(2) 0.10357(2) 1.01579(2) 0.01366(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'
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
_geom_angle_site_symmetry_3
C5 C1 C2 107.9(8) . .
C5 C1 C6 128.0(8) . .
C2 C1 C6 121.8(8) . .
C5 C1 Th1 74.1(5) . .
C2 C1 Th1 75.3(5) . .
C6 C1 Th1 130.3(6) . .
C3 C2 C1 107.3(8) . .
C3 C2 C7 127.1(9) . .
C1 C2 C7 123.9(9) . .
C3 C2 Th1 76.2(5) . .
C1 C2 Th1 75.9(5) . .
C7 C2 Th1 125.7(7) . .
C4 C3 C2 108.6(8) . .
C4 C3 C8 127.2(10) . .
C2 C3 C8 123.2(10) . .
C4 C3 Th1 75.4(5) . .
C2 C3 Th1 75.4(5) . .
C8 C3 Th1 124.1(6) . .
C3 C4 C5 108.5(8) . .
C3 C4 C9 127.1(8) . .
C5 C4 C9 123.8(9) . .
C3 C4 Th1 76.4(5) . .
C5 C4 Th1 74.5(5) . .
C9 C4 Th1 122.1(6) . .
C1 C5 C4 107.7(8) . .
C1 C5 C10 126.7(8) . .
C4 C5 C10 124.9(9) . .
C1 C5 Th1 77.3(5) . .
C4 C5 Th1 76.8(5) . .
C10 C5 Th1 120.1(6) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C15 C11 C12 108.5(7) . .
C15 C11 C16 127.1(7) . .
C12 C11 C16 121.6(7) . .
C15 C11 Th1 73.5(4) . .
C12 C11 Th1 74.0(4) . .
C16 C11 Th1 133.4(6) . .
C13 C12 C11 107.7(7) . .
C13 C12 C17 126.7(8) . .
C11 C12 C17 124.4(8) . .
C13 C12 Th1 75.0(5) . .
C11 C12 Th1 77.6(5) . .
C17 C12 Th1 123.6(6) . .
C14 C13 C12 108.5(7) . .
C14 C13 C18 127.0(8) . .
C12 C13 C18 123.9(8) . .
C14 C13 Th1 75.0(5) . .
C12 C13 Th1 76.2(5) . .
C18 C13 Th1 122.3(5) . .
C13 C14 C15 107.4(7) . .
C13 C14 C19 126.7(8) . .
C15 C14 C19 125.0(8) . .
C13 C14 Th1 76.1(5) . .
C15 C14 Th1 76.0(5) . .
C19 C14 Th1 122.0(6) . .
C11 C15 C14 107.7(7) . .
C11 C15 C20 128.4(8) . .
C14 C15 C20 123.0(8) . .
C11 C15 Th1 78.1(4) . .
C14 C15 Th1 74.7(5) . .
C20 C15 Th1 122.1(6) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N1 C21 S2 124.6(5) . .
N1 C21 S1 117.4(5) . .
S2 C21 S1 118.0(5) . .
N1 C22 C27 111.5(8) . .
N1 C22 C23 128.1(8) . .
C27 C22 C23 120.4(9) . .
C24 C23 C22 118.2(11) . .
C24 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C25 C24 C23 121.6(12) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C26 C25 C24 118.3(10) . .
C26 C25 H25 120.9 . .
C24 C25 H25 120.9 . .
C25 C26 C27 120.7(11) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C22 C27 C26 120.5(11) . .
C22 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C29 C28 C30 123.0(13) . 3_665
C29 C28 H28 118.5 . .
C30 C28 H28 118.5 3_665 .
C28 C29 C30 119.6(12) . .
C28 C29 H29 120.2 . .
C30 C29 H29 120.2 . .
C29 C30 C28 117.0(12) . 3_665
C29 C30 H30 121.5 . .
C28 C30 H30 121.5 3_665 .
C22 N1 C21 122.4(6) . .
C22 N1 Th1 135.6(5) . .
C21 N1 Th1 92.9(4) . .
C21 S1 Th1 82.7(3) . 3_657
C21 S1 Th1 80.8(3) . .
Th1 S1 Th1 116.95(7) 3_657 .
C21 S2 Th1 88.3(3) . 3_657
N1 Th1 C5 127.1(2) . .
N1 Th1 C14 78.7(2) . .
C5 Th1 C14 127.1(2) . .
N1 Th1 C13 101.4(2) . .
C5 Th1 C13 122.0(2) . .
C14 Th1 C13 28.8(2) . .
N1 Th1 C15 87.9(2) . .
C5 Th1 C15 99.4(2) . .
C14 Th1 C15 29.3(2) . .
C13 Th1 C15 47.6(2) . .
N1 Th1 C4 112.7(2) . .
C5 Th1 C4 28.7(2) . .
C14 Th1 C4 155.4(2) . .
C13 Th1 C4 145.6(3) . .
C15 Th1 C4 126.6(2) . .
N1 Th1 C2 79.8(2) . .
C5 Th1 C2 47.5(3) . .
C14 Th1 C2 119.4(3) . .
C13 Th1 C2 141.6(3) . .
C15 Th1 C2 94.5(3) . .
C4 Th1 C2 46.9(3) . .
N1 Th1 C12 126.3(2) . .
C5 Th1 C12 93.3(3) . .
C14 Th1 C12 47.6(2) . .
C13 Th1 C12 28.7(2) . .
C15 Th1 C12 47.4(2) . .
C4 Th1 C12 117.8(2) . .
C2 Th1 C12 123.9(2) . .
N1 Th1 S2 132.15(14) . 3_657
C5 Th1 S2 86.04(19) . 3_657
C14 Th1 S2 110.27(19) . 3_657
C13 Th1 S2 81.86(18) . 3_657
C15 Th1 S2 123.40(18) . 3_657
C4 Th1 S2 79.0(2) . 3_657
C2 Th1 S2 125.9(2) . 3_657
C12 Th1 S2 76.20(17) . 3_657
N1 Th1 C1 104.6(2) . .
C5 Th1 C1 28.6(3) . .
C14 Th1 C1 110.3(3) . .
C13 Th1 C1 120.6(2) . .
C15 Th1 C1 81.1(3) . .
C4 Th1 C1 46.8(3) . .
C2 Th1 C1 28.8(2) . .
C12 Th1 C1 96.8(2) . .
S2 Th1 C1 114.5(2) 3_657 .
N1 Th1 C3 85.1(2) . .
C5 Th1 C3 47.1(3) . .
C14 Th1 C3 147.0(3) . .
C13 Th1 C3 167.3(2) . .
C15 Th1 C3 122.8(3) . .
C4 Th1 C3 28.2(3) . .
C2 Th1 C3 28.4(3) . .
C12 Th1 C3 140.1(2) . .
S2 Th1 C3 101.9(2) 3_657 .
C1 Th1 C3 46.8(2) . .
N1 Th1 C11 116.2(2) . .
C5 Th1 C11 81.0(2) . .
C14 Th1 C11 47.2(2) . .
C13 Th1 C11 46.9(2) . .
C15 Th1 C11 28.3(2) . .
C4 Th1 C11 109.7(2) . .
C2 Th1 C11 97.6(3) . .
C12 Th1 C11 28.4(2) . .
S2 Th1 C11 100.80(16) 3_657 .
C1 Th1 C11 73.7(2) . .
C3 Th1 C11 120.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.408(13) .
C1 C2 1.425(12) .
C1 C6 1.502(13) .
C1 Th1 2.867(8) .
C2 C3 1.405(14) .
C2 C7 1.489(14) .
C2 Th1 2.858(8) .
C3 C4 1.395(14) .
C3 C8 1.513(13) .
C3 Th1 2.868(8) .
C4 C5 1.409(12) .
C4 C9 1.506(14) .
C4 Th1 2.855(8) .
C5 C10 1.497(13) .
C5 Th1 2.826(8) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
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 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C15 1.408(11) .
C11 C12 1.415(11) .
C11 C16 1.514(11) .
C11 Th1 2.905(8) .
C12 C13 1.415(11) .
C12 C17 1.516(12) .
C12 Th1 2.859(8) .
C13 C14 1.413(12) .
C13 C18 1.497(12) .
C13 Th1 2.843(8) .
C14 C15 1.435(12) .
C14 C19 1.492(12) .
C14 Th1 2.829(8) .
C15 C20 1.500(12) .
C15 Th1 2.847(8) .
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 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 N1 1.537(10) .
C21 S2 1.673(8) .
C21 S1 1.749(7) .
C22 N1 1.239(9) .
C22 C27 1.353(13) .
C22 C23 1.420(13) .
C23 C24 1.407(16) .
C23 H23 0.9500 .
C24 C25 1.401(18) .
C24 H24 0.9500 .
C25 C26 1.379(17) .
C25 H25 0.9500 .
C26 C27 1.421(15) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.311(18) .
C28 C30 1.387(17) 3_665
C28 H28 0.9500 .
C29 C30 1.384(19) .
C29 H29 0.9500 .
C30 C28 1.387(17) 3_665
C30 H30 0.9500 .
N1 Th1 2.763(6) .
S1 Th1 2.994(2) 3_657
S1 Th1 3.009(2) .
S2 Th1 2.862(2) 3_657
Th1 S2 2.862(2) 3_657
