#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:06:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179032 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/30/4123071.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_4123071
loop_
_publ_author_name
'Fang, Bo'
'Ren, Wenshan'
'Hou, Guohua'
'Zi, Guofu'
'Fang, De-Cai'
'Maron, Laurent'
'Walter, Marc D.'
_publ_section_title
;
 An Actinide Metallacyclopropene Complex: Synthesis, Structure,
 Reactivity, and Computational Studies.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141202122629003
_journal_paper_doi               10.1021/ja509770t
_journal_year                    2014
_chemical_formula_moiety         'C84 H126 O2 Th'
_chemical_formula_sum            'C84 H126 O2 Th'
_chemical_formula_weight         1399.88
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 123.613(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.875(2)
_cell_length_b                   18.2742(18)
_cell_length_c                   19.869(2)
_cell_measurement_reflns_used    8801
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      2.28
_cell_volume                     7219.3(12)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0421
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24056
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.635
_diffrn_reflns_theta_min         2.049
_exptl_absorpt_coefficient_mu    2.112
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       Block
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.650
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+3.9789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7515
_reflns_number_total             8379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja509770t_si_002.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_database_code               4123071
#BEGIN Tags that were not found in dictionaries:
_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   0.486
_shelx_estimated_absorpt_t_max   0.620
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_refinement_flags_occupancy
Th1 Th 0.0000 0.80377(2) 0.2500 0.01368(5) Uani 1 2 d S T P
O1 O 0.05997(9) 0.90328(10) 0.29908(11) 0.0164(4) Uani 1 1 d . . .
C1 C 0.12608(13) 0.76051(15) 0.25192(16) 0.0177(6) Uani 1 1 d . . .
C2 C 0.10311(13) 0.69038(15) 0.26055(16) 0.0177(5) Uani 1 1 d . . .
C3 C 0.03711(14) 0.68056(15) 0.18975(17) 0.0180(6) Uani 1 1 d . . .
H3 H 0.0092 0.6394 0.1797 0.022 Uiso 1 1 calc R U .
C4 C 0.01916(13) 0.74025(15) 0.13686(16) 0.0168(5) Uani 1 1 d . . .
C5 C 0.07382(13) 0.78956(15) 0.17667(16) 0.0167(5) Uani 1 1 d . . .
H5 H 0.0753 0.8358 0.1559 0.020 Uiso 1 1 calc R U .
C6 C 0.19580(14) 0.79851(16) 0.30138(17) 0.0204(6) Uani 1 1 d . . .
C7 C 0.19507(14) 0.86925(17) 0.25909(18) 0.0243(6) Uani 1 1 d . . .
H7A H 0.1605 0.9024 0.2537 0.037 Uiso 1 1 calc R U .
H7B H 0.1851 0.8575 0.2054 0.037 Uiso 1 1 calc R U .
H7C H 0.2392 0.8930 0.2912 0.037 Uiso 1 1 calc R U .
C8 C 0.25082(14) 0.75022(18) 0.30589(19) 0.0255(6) Uani 1 1 d . . .
H8A H 0.2367 0.7354 0.2512 0.038 Uiso 1 1 calc R U .
H8B H 0.2578 0.7066 0.3383 0.038 Uiso 1 1 calc R U .
H8C H 0.2929 0.7780 0.3309 0.038 Uiso 1 1 calc R U .
C9 C 0.21647(15) 0.82110(17) 0.38691(18) 0.0236(6) Uani 1 1 d . . .
H9A H 0.2610 0.8440 0.4154 0.035 Uiso 1 1 calc R U .
H9B H 0.2179 0.7777 0.4168 0.035 Uiso 1 1 calc R U .
H9C H 0.1836 0.8560 0.3830 0.035 Uiso 1 1 calc R U .
C10 C 0.14153(14) 0.62217(16) 0.31312(17) 0.0214(6) Uani 1 1 d . . .
C11 C 0.17250(15) 0.58366(18) 0.27201(19) 0.0274(7) Uani 1 1 d . . .
H11A H 0.2031 0.6174 0.2693 0.041 Uiso 1 1 calc R U .
H11B H 0.1366 0.5688 0.2172 0.041 Uiso 1 1 calc R U .
H11C H 0.1975 0.5403 0.3034 0.041 Uiso 1 1 calc R U .
C12 C 0.09363(15) 0.56622(16) 0.31346(19) 0.0263(7) Uani 1 1 d . . .
H12A H 0.1189 0.5223 0.3428 0.039 Uiso 1 1 calc R U .
H12B H 0.0584 0.5531 0.2577 0.039 Uiso 1 1 calc R U .
H12C H 0.0731 0.5876 0.3401 0.039 Uiso 1 1 calc R U .
C13 C 0.19603(15) 0.63643(18) 0.40261(17) 0.0278(7) Uani 1 1 d . . .
H13A H 0.2157 0.5898 0.4300 0.042 Uiso 1 1 calc R U .
H13B H 0.1759 0.6610 0.4282 0.042 Uiso 1 1 calc R U .
H13C H 0.2312 0.6676 0.4068 0.042 Uiso 1 1 calc R U .
C14 C -0.04432(14) 0.74796(16) 0.05184(16) 0.0182(5) Uani 1 1 d . . .
C15 C -0.10070(14) 0.78409(18) 0.05564(18) 0.0263(7) Uani 1 1 d . . .
H15A H -0.1074 0.7567 0.0931 0.039 Uiso 1 1 calc R U .
H15B H -0.1425 0.7839 0.0017 0.039 Uiso 1 1 calc R U .
H15C H -0.0881 0.8347 0.0746 0.039 Uiso 1 1 calc R U .
C16 C -0.03095(16) 0.79546(17) -0.00149(18) 0.0276(7) Uani 1 1 d . . .
H16A H -0.0175 0.8447 0.0217 0.041 Uiso 1 1 calc R U .
H16B H -0.0720 0.7986 -0.0560 0.041 Uiso 1 1 calc R U .
H16C H 0.0052 0.7735 -0.0043 0.041 Uiso 1 1 calc R U .
C17 C -0.06864(15) 0.67189(17) 0.01250(18) 0.0241(6) Uani 1 1 d . . .
H17A H -0.0322 0.6469 0.0128 0.036 Uiso 1 1 calc R U .
H17B H -0.1073 0.6775 -0.0434 0.036 Uiso 1 1 calc R U .
H17C H -0.0819 0.6429 0.0430 0.036 Uiso 1 1 calc R U .
C18 C 0.04188(13) 0.97766(15) 0.27770(16) 0.0161(5) Uani 1 1 d . . .
C19 C 0.07032(13) 1.00278(15) 0.22818(16) 0.0172(5) Uani 1 1 d . . .
C20 C 0.04466(13) 0.97283(16) 0.15126(16) 0.0188(6) Uani 1 1 d . . .
H20 H 0.0084 0.9390 0.1293 0.023 Uiso 1 1 calc R U .
C21 C 0.07136(15) 0.99178(16) 0.10684(17) 0.0229(6) Uani 1 1 d . . .
H21 H 0.0535 0.9706 0.0551 0.028 Uiso 1 1 calc R U .
C22 C 0.12415(16) 1.04165(18) 0.13756(19) 0.0285(7) Uani 1 1 d . . .
H22 H 0.1424 1.0548 0.1072 0.034 Uiso 1 1 calc R U .
C23 C 0.14948(16) 1.07160(18) 0.2127(2) 0.0292(7) Uani 1 1 d . . .
H23 H 0.1853 1.1058 0.2341 0.035 Uiso 1 1 calc R U .
C24 C 0.12319(15) 1.05234(16) 0.25796(18) 0.0235(6) Uani 1 1 d . . .
H24 H 0.1417 1.0734 0.3099 0.028 Uiso 1 1 calc R U .
C25 C 0.07384(13) 1.02373(15) 0.35549(16) 0.0164(5) Uani 1 1 d . . .
C26 C 0.12978(14) 0.99612(16) 0.42708(17) 0.0199(6) Uani 1 1 d . . .
H26 H 0.1461 0.9487 0.4270 0.024 Uiso 1 1 calc R U .
C27 C 0.16195(15) 1.03650(17) 0.49824(18) 0.0247(6) Uani 1 1 d . . .
H27 H 0.1996 1.0164 0.5462 0.030 Uiso 1 1 calc R U .
C28 C 0.13945(15) 1.10569(17) 0.49966(18) 0.0251(6) Uani 1 1 d . . .
H28 H 0.1612 1.1333 0.5483 0.030 Uiso 1 1 calc R U .
C29 C 0.08432(15) 1.13457(17) 0.42868(18) 0.0237(6) Uani 1 1 d . . .
H29 H 0.0687 1.1823 0.4288 0.028 Uiso 1 1 calc R U .
C30 C 0.05234(14) 1.09418(16) 0.35813(17) 0.0205(6) Uani 1 1 d . . .
H30 H 0.0149 1.1147 0.3103 0.025 Uiso 1 1 calc R U .
C31 C 0.6199(2) 0.1184(2) 0.7189(3) 0.0487(10) Uani 1 1 d . . .
H31A H 0.6384 0.1385 0.6887 0.058 Uiso 1 1 calc R U .
H31B H 0.6109 0.0657 0.7058 0.058 Uiso 1 1 calc R U .
C32 C 0.5558(3) 0.1562(4) 0.6921(3) 0.100(2) Uani 1 1 d . . .
H32A H 0.5328 0.1306 0.7142 0.120 Uiso 1 1 calc R U .
H32B H 0.5259 0.1549 0.6324 0.120 Uiso 1 1 calc R U .
C33 C 0.5692(4) 0.2352(4) 0.7209(4) 0.126(3) Uani 1 1 d . . .
H33A H 0.5849 0.2627 0.6914 0.151 Uiso 1 1 calc R U .
H33B H 0.5268 0.2579 0.7083 0.151 Uiso 1 1 calc R U .
C34 C 0.6207(4) 0.2405(3) 0.8093(4) 0.103(2) Uani 1 1 d . . .
H34A H 0.6309 0.2929 0.8239 0.123 Uiso 1 1 calc R U .
H34B H 0.6011 0.2208 0.8384 0.123 Uiso 1 1 calc R U .
C35 C 0.6822(3) 0.2028(3) 0.8368(4) 0.0697(15) Uani 1 1 d . . .
H35A H 0.7101 0.2025 0.8967 0.084 Uiso 1 1 calc R U .
H35B H 0.7074 0.2294 0.8182 0.084 Uiso 1 1 calc R U .
C36 C 0.6709(2) 0.1268(2) 0.8071(3) 0.0558(11) Uani 1 1 d . . .
H36A H 0.6565 0.0974 0.8369 0.067 Uiso 1 1 calc R U .
H36B H 0.7142 0.1064 0.8198 0.067 Uiso 1 1 calc R U .
C37 C 0.4030(2) 0.0590(3) 0.4599(3) 0.0625(12) Uani 1 1 d . . .
H37A H 0.4285 0.0470 0.4355 0.075 Uiso 1 1 calc R U .
H37B H 0.4315 0.0464 0.5181 0.075 Uiso 1 1 calc R U .
C38 C 0.3402(2) 0.0149(3) 0.4202(3) 0.0636(13) Uani 1 1 d . . .
H38A H 0.3518 -0.0378 0.4300 0.076 Uiso 1 1 calc R U .
H38B H 0.3140 0.0234 0.3612 0.076 Uiso 1 1 calc R U .
C39 C 0.2973(2) 0.0351(3) 0.4526(3) 0.0624(13) Uani 1 1 d . . .
H39A H 0.2542 0.0079 0.4221 0.075 Uiso 1 1 calc R U .
H39B H 0.3210 0.0203 0.5101 0.075 Uiso 1 1 calc R U .
C40 C 0.2829(2) 0.1159(3) 0.4455(3) 0.0615(13) Uani 1 1 d . . .
H40A H 0.2541 0.1293 0.3876 0.074 Uiso 1 1 calc R U .
H40B H 0.2579 0.1273 0.4706 0.074 Uiso 1 1 calc R U .
C41 C 0.3448(3) 0.1598(3) 0.4847(3) 0.0729(15) Uani 1 1 d . . .
H41A H 0.3714 0.1505 0.5436 0.087 Uiso 1 1 calc R U .
H41B H 0.3329 0.2124 0.4759 0.087 Uiso 1 1 calc R U .
C42 C 0.3877(2) 0.1411(3) 0.4508(3) 0.0642(13) Uani 1 1 d . . .
H42A H 0.3631 0.1550 0.3931 0.077 Uiso 1 1 calc R U .
H42B H 0.4303 0.1692 0.4805 0.077 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'
O O 0.0106 0.0060 '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
O1 Th1 O1 67.12(9) 2 .
O1 Th1 C4 110.31(7) 2 .
O1 Th1 C4 110.35(7) . .
O1 Th1 C4 110.35(7) 2 2
O1 Th1 C4 110.31(7) . 2
C4 Th1 C4 130.71(11) . 2
O1 Th1 C5 82.30(7) 2 2
O1 Th1 C5 106.60(7) . 2
C4 Th1 C5 143.00(8) . 2
C4 Th1 C5 29.01(8) 2 2
O1 Th1 C5 106.60(7) 2 .
O1 Th1 C5 82.30(7) . .
C4 Th1 C5 29.01(8) . .
C4 Th1 C5 143.00(8) 2 .
C5 Th1 C5 169.55(11) 2 .
O1 Th1 C3 137.31(7) 2 .
O1 Th1 C3 123.70(7) . .
C4 Th1 C3 28.51(8) . .
C4 Th1 C3 103.49(8) 2 .
C5 Th1 C3 123.69(8) 2 .
C5 Th1 C3 45.92(8) . .
O1 Th1 C3 123.70(7) 2 2
O1 Th1 C3 137.31(7) . 2
C4 Th1 C3 103.49(8) . 2
C4 Th1 C3 28.50(8) 2 2
C5 Th1 C3 45.92(8) 2 2
C5 Th1 C3 123.69(8) . 2
C3 Th1 C3 78.58(11) . 2
O1 Th1 C1 127.74(7) 2 .
O1 Th1 C1 79.29(7) . .
C4 Th1 C1 46.31(7) . .
C4 Th1 C1 118.52(8) 2 .
C5 Th1 C1 147.44(7) 2 .
C5 Th1 C1 27.20(7) . .
C3 Th1 C1 44.84(7) . .
C3 Th1 C1 108.26(8) 2 .
O1 Th1 C1 79.28(7) 2 2
O1 Th1 C1 127.74(7) . 2
C4 Th1 C1 118.52(8) . 2
C4 Th1 C1 46.31(7) 2 2
C5 Th1 C1 27.21(7) 2 2
C5 Th1 C1 147.44(7) . 2
C3 Th1 C1 108.26(8) . 2
C3 Th1 C1 44.84(7) 2 2
C1 Th1 C1 150.37(10) . 2
C18 O1 Th1 130.48(15) . .
C5 C1 C2 106.7(2) . .
C5 C1 C6 120.6(2) . .
C2 C1 C6 131.9(2) . .
C5 C1 Th1 66.96(15) . .
C2 C1 Th1 78.28(15) . .
C6 C1 Th1 126.10(17) . .
C3 C2 C1 106.2(2) . .
C3 C2 C10 118.6(2) . .
C1 C2 C10 132.1(2) . .
C4 C3 C2 110.6(2) . .
C4 C3 Th1 70.79(15) . .
C2 C3 Th1 85.34(16) . .
C4 C3 H3 124.7 . .
C2 C3 H3 124.7 . .
Th1 C3 H3 111.1 . .
C3 C4 C5 105.7(2) . .
C3 C4 C14 127.1(2) . .
C5 C4 C14 127.1(2) . .
C3 C4 Th1 80.70(16) . .
C5 C4 Th1 78.21(16) . .
C14 C4 Th1 110.39(17) . .
C4 C5 C1 110.6(2) . .
C4 C5 Th1 72.78(15) . .
C1 C5 Th1 85.84(16) . .
C4 C5 H5 124.7 . .
C1 C5 H5 124.7 . .
Th1 C5 H5 108.9 . .
C7 C6 C9 106.1(2) . .
C7 C6 C8 105.3(2) . .
C9 C6 C8 110.3(2) . .
C7 C6 C1 110.3(2) . .
C9 C6 C1 113.2(2) . .
C8 C6 C1 111.2(2) . .
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 C12 105.3(2) . .
C13 C10 C11 110.1(2) . .
C12 C10 C11 106.0(2) . .
C13 C10 C2 116.6(2) . .
C12 C10 C2 111.8(2) . .
C11 C10 C2 106.7(2) . .
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 . .
C4 C14 C16 110.9(2) . .
C4 C14 C15 110.2(2) . .
C16 C14 C15 108.3(2) . .
C4 C14 C17 110.0(2) . .
C16 C14 C17 108.9(2) . .
C15 C14 C17 108.5(2) . .
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 . .
O1 C18 C25 108.9(2) . .
O1 C18 C19 107.9(2) . .
C25 C18 C19 109.2(2) . .
O1 C18 C18 104.66(13) . 2
C25 C18 C18 114.2(2) . 2
C19 C18 C18 111.7(2) . 2
C24 C19 C20 117.6(3) . .
C24 C19 C18 122.6(2) . .
C20 C19 C18 119.8(2) . .
C21 C20 C19 121.1(3) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C20 C21 C22 120.5(3) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C23 C22 C21 118.9(3) . .
C23 C22 H22 120.6 . .
C21 C22 H22 120.6 . .
C22 C23 C24 120.9(3) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C19 C24 C23 121.0(3) . .
C19 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C30 C25 C26 117.2(2) . .
C30 C25 C18 123.6(2) . .
C26 C25 C18 119.1(2) . .
C27 C26 C25 121.4(3) . .
C27 C26 H26 119.3 . .
C25 C26 H26 119.3 . .
C28 C27 C26 120.3(3) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C27 C28 C29 119.1(3) . .
C27 C28 H28 120.5 . .
C29 C28 H28 120.5 . .
C30 C29 C28 120.4(3) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C25 121.5(3) . .
C29 C30 H30 119.3 . .
C25 C30 H30 119.3 . .
C32 C31 C36 112.6(4) . .
C32 C31 H31A 109.1 . .
C36 C31 H31A 109.1 . .
C32 C31 H31B 109.1 . .
C36 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 C33 110.3(6) . .
C31 C32 H32A 109.6 . .
C33 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
C33 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
C34 C33 C32 111.7(5) . .
C34 C33 H33A 109.3 . .
C32 C33 H33A 109.3 . .
C34 C33 H33B 109.3 . .
C32 C33 H33B 109.3 . .
H33A C33 H33B 107.9 . .
C35 C34 C33 114.9(5) . .
C35 C34 H34A 108.5 . .
C33 C34 H34A 108.5 . .
C35 C34 H34B 108.5 . .
C33 C34 H34B 108.5 . .
H34A C34 H34B 107.5 . .
C34 C35 C36 112.3(5) . .
C34 C35 H35A 109.1 . .
C36 C35 H35A 109.1 . .
C34 C35 H35B 109.1 . .
C36 C35 H35B 109.1 . .
H35A C35 H35B 107.9 . .
C35 C36 C31 114.7(4) . .
C35 C36 H36A 108.6 . .
C31 C36 H36A 108.6 . .
C35 C36 H36B 108.6 . .
C31 C36 H36B 108.6 . .
H36A C36 H36B 107.6 . .
C38 C37 C42 111.4(4) . .
C38 C37 H37A 109.4 . .
C42 C37 H37A 109.4 . .
C38 C37 H37B 109.4 . .
C42 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C37 C38 C39 111.1(4) . .
C37 C38 H38A 109.4 . .
C39 C38 H38A 109.4 . .
C37 C38 H38B 109.4 . .
C39 C38 H38B 109.4 . .
H38A C38 H38B 108.0 . .
C40 C39 C38 111.6(4) . .
C40 C39 H39A 109.3 . .
C38 C39 H39A 109.3 . .
C40 C39 H39B 109.3 . .
C38 C39 H39B 109.3 . .
H39A C39 H39B 108.0 . .
C41 C40 C39 112.1(4) . .
C41 C40 H40A 109.2 . .
C39 C40 H40A 109.2 . .
C41 C40 H40B 109.2 . .
C39 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C40 C41 C42 111.3(4) . .
C40 C41 H41A 109.4 . .
C42 C41 H41A 109.4 . .
C40 C41 H41B 109.4 . .
C42 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C37 C42 C41 109.7(4) . .
C37 C42 H42A 109.7 . .
C41 C42 H42A 109.7 . .
C37 C42 H42B 109.7 . .
C41 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O1 2.1821(18) 2
Th1 O1 2.1821(18) .
Th1 C4 2.784(3) .
Th1 C4 2.784(3) 2
Th1 C5 2.853(3) 2
Th1 C5 2.853(3) .
Th1 C3 2.909(3) .
Th1 C3 2.909(3) 2
Th1 C1 3.092(3) .
Th1 C1 3.092(3) 2
O1 C18 1.418(3) .
C1 C5 1.417(4) .
C1 C2 1.441(4) .
C1 C6 1.552(4) .
C2 C3 1.428(4) .
C2 C10 1.557(4) .
C3 C4 1.407(4) .
C3 H3 0.9500 .
C4 C5 1.413(4) .
C4 C14 1.528(4) .
C5 H5 0.9500 .
C6 C7 1.536(4) .
C6 C9 1.541(4) .
C6 C8 1.543(4) .
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 1.536(4) .
C10 C12 1.537(4) .
C10 C11 1.542(4) .
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 C16 1.534(4) .
C14 C15 1.538(4) .
C14 C17 1.542(4) .
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 C25 1.541(4) .
C18 C19 1.543(4) .
C18 C18 1.666(5) 2
C19 C24 1.392(4) .
C19 C20 1.405(4) .
C20 C21 1.389(4) .
C20 H20 0.9500 .
C21 C22 1.393(4) .
C21 H21 0.9500 .
C22 C23 1.377(4) .
C22 H22 0.9500 .
C23 C24 1.396(4) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C25 C30 1.398(4) .
C25 C26 1.399(4) .
C26 C27 1.390(4) .
C26 H26 0.9500 .
C27 C28 1.380(4) .
C27 H27 0.9500 .
C28 C29 1.394(4) .
C28 H28 0.9500 .
C29 C30 1.381(4) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C32 1.484(7) .
C31 C36 1.488(6) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.520(10) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.489(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.430(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.475(6) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.488(6) .
C37 C42 1.531(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.527(7) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.505(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.469(6) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.543(7) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
