#------------------------------------------------------------------------------
#$Date: 2017-04-04 16:07:59 +0300 (Tue, 04 Apr 2017) $
#$Revision: 194826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/55/4345536.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_4345536
loop_
_publ_author_name
'Liu, Heng'
'Khononov, Maxim'
'Fridman, Natalia'
'Tamm, Matthias'
'Eisen, Moris S.'
_publ_section_title
;
 Catalytic Addition of Alcohols into Carbodiimides Promoted by
 Organoactinide Complexes.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3153
_journal_page_last               3157
_journal_paper_doi               10.1021/acs.inorgchem.7b00357
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C96 H116 N6 O4 Th, 2(C7), 2(C3), C'
_chemical_formula_sum            'C117 H116 N6 O4 Th'
_chemical_formula_weight         1902.20
_chemical_name_common            'Moris496 (Heng Liu)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3550(3)
_cell_length_b                   20.5190(5)
_cell_length_c                   25.3150(5)
_cell_measurement_reflns_used    8938
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.14
_cell_measurement_theta_min      0.99
_cell_volume                     11092.6(4)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury 3.7'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 95
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8230
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  0.8181
_exptl_absorpt_correction_T_min  0.6798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'  
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.915
_refine_diff_density_rms         '0.170 ===================='
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0768P)²+6.2627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1457
_reflns_number_gt                5215
_reflns_number_total             8230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7b00357_si_002.cif
_cod_data_source_block           Moris496
_cod_depositor_comments
'Adding full bibliography for 4345532--4345536.cif.'
_cod_database_code               4345536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.5000 0.150562(15) 0.7500 0.04217(14) Uani 1 2 d S . .
O1 O 0.4524(2) 0.2220(2) 0.80260(15) 0.0571(12) Uani 1 1 d . . .
O2 O 0.58879(19) 0.1295(2) 0.79296(14) 0.0496(11) Uani 1 1 d . . .
N1 N 0.4586(2) 0.0573(3) 0.81138(17) 0.0535(14) Uani 1 1 d . . .
H1 H 0.4489 0.0246 0.7918 0.064 Uiso 1 1 calc R . .
N2 N 0.4662(3) 0.0758(3) 0.90440(18) 0.0533(14) Uani 1 1 d . . .
N3 N 0.4093(2) -0.0079(3) 0.87878(18) 0.0568(15) Uani 1 1 d . . .
C1 C 0.4471(3) 0.0416(3) 0.8603(2) 0.0526(16) Uani 1 1 d . . .
C2 C 0.4397(3) 0.0480(4) 0.9496(2) 0.0558(17) Uani 1 1 d . . .
C3 C 0.4053(3) -0.0046(4) 0.9342(2) 0.0592(18) Uani 1 1 d . . .
C4 C 0.3748(3) -0.0442(4) 0.9697(2) 0.068(2) Uani 1 1 d . . .
H4 H 0.3522 -0.0806 0.9589 0.081 Uiso 1 1 calc R . .
C5 C 0.3797(4) -0.0267(4) 1.0228(3) 0.079(2) Uani 1 1 d . . .
H5 H 0.3598 -0.0517 1.0485 0.094 Uiso 1 1 calc R . .
C6 C 0.4141(4) 0.0280(5) 1.0375(3) 0.081(3) Uani 1 1 d . . .
H6 H 0.4162 0.0389 1.0731 0.097 Uiso 1 1 calc R . .
C7 C 0.4447(4) 0.0659(4) 1.0022(2) 0.071(2) Uani 1 1 d . . .
H7 H 0.4678 0.1021 1.0126 0.085 Uiso 1 1 calc R . .
C8 C 0.5081(3) 0.1315(4) 0.9039(3) 0.062(2) Uani 1 1 d . . .
H8A H 0.5355 0.1287 0.8739 0.093 Uiso 1 1 calc R . .
H8B H 0.5326 0.1317 0.9357 0.093 Uiso 1 1 calc R . .
H8C H 0.4841 0.1709 0.9019 0.093 Uiso 1 1 calc R . .
C9 C 0.3811(3) -0.0565(4) 0.8461(2) 0.063(2) Uani 1 1 d . . .
C10 C 0.3212(4) -0.0458(4) 0.8267(3) 0.068(2) Uani 1 1 d . . .
C11 C 0.2948(4) -0.0949(5) 0.7954(3) 0.090(3) Uani 1 1 d . . .
H11 H 0.2551 -0.0891 0.7811 0.108 Uiso 1 1 calc R . .
C12 C 0.3268(5) -0.1514(5) 0.7856(4) 0.093(3) Uani 1 1 d . . .
H12 H 0.3083 -0.1842 0.7656 0.112 Uiso 1 1 calc R . .
C13 C 0.3867(4) -0.1598(4) 0.8056(3) 0.090(3) Uani 1 1 d . . .
H13 H 0.4084 -0.1979 0.7977 0.107 Uiso 1 1 calc R . .
C14 C 0.4149(4) -0.1137(4) 0.8366(3) 0.073(2) Uani 1 1 d . . .
C15 C 0.2851(4) 0.0156(4) 0.8399(3) 0.080(2) Uani 1 1 d . . .
H15 H 0.3160 0.0485 0.8503 0.096 Uiso 1 1 calc R . .
C16 C 0.2482(4) 0.0443(5) 0.7939(3) 0.115(3) Uani 1 1 d . . .
H16A H 0.2755 0.0500 0.7641 0.173 Uiso 1 1 calc R . .
H16B H 0.2312 0.0858 0.8041 0.173 Uiso 1 1 calc R . .
H16C H 0.2148 0.0153 0.7846 0.173 Uiso 1 1 calc R . .
C17 C 0.2408(4) 0.0065(6) 0.8874(3) 0.122(4) Uani 1 1 d . . .
H17A H 0.2113 -0.0275 0.8797 0.183 Uiso 1 1 calc R . .
H17B H 0.2187 0.0464 0.8939 0.183 Uiso 1 1 calc R . .
H17C H 0.2648 -0.0051 0.9180 0.183 Uiso 1 1 calc R . .
C18 C 0.4796(4) -0.1256(5) 0.8596(4) 0.086(3) Uani 1 1 d . . .
H18 H 0.4907 -0.0866 0.8798 0.103 Uiso 1 1 calc R . .
C19 C 0.5305(5) -0.1348(5) 0.8183(4) 0.122(4) Uani 1 1 d . . .
H19A H 0.5220 -0.1735 0.7982 0.183 Uiso 1 1 calc R . .
H19B H 0.5704 -0.1390 0.8355 0.183 Uiso 1 1 calc R . .
H19C H 0.5312 -0.0978 0.7951 0.183 Uiso 1 1 calc R . .
C20 C 0.4770(5) -0.1819(6) 0.8986(5) 0.131(4) Uani 1 1 d . . .
H20A H 0.4466 -0.1725 0.9255 0.197 Uiso 1 1 calc R . .
H20B H 0.5174 -0.1875 0.9147 0.197 Uiso 1 1 calc R . .
H20C H 0.4654 -0.2211 0.8804 0.197 Uiso 1 1 calc R . .
C21 C 0.4062(3) 0.2369(4) 0.8379(2) 0.0555(17) Uani 1 1 d . . .
C22 C 0.4010(3) 0.2975(4) 0.8617(2) 0.0567(18) Uani 1 1 d . . .
C23 C 0.3531(3) 0.3064(4) 0.8989(3) 0.067(2) Uani 1 1 d . . .
H23 H 0.3490 0.3471 0.9147 0.081 Uiso 1 1 calc R . .
C24 C 0.3118(3) 0.2583(4) 0.9133(3) 0.064(2) Uani 1 1 d . . .
C25 C 0.3173(3) 0.1986(4) 0.8885(3) 0.070(2) Uani 1 1 d . . .
H25 H 0.2894 0.1653 0.8966 0.084 Uiso 1 1 calc R . .
C26 C 0.3650(3) 0.1883(4) 0.8511(3) 0.066(2) Uani 1 1 d . . .
H26 H 0.3687 0.1477 0.8350 0.079 Uiso 1 1 calc R . .
C27 C 0.4419(4) 0.3560(4) 0.8449(3) 0.073(2) Uani 1 1 d . . .
C28 C 0.4255(4) 0.3740(4) 0.7874(4) 0.100(3) Uani 1 1 d . . .
H28A H 0.4304 0.3363 0.7652 0.150 Uiso 1 1 calc R . .
H28B H 0.4529 0.4080 0.7754 0.150 Uiso 1 1 calc R . .
H28C H 0.3829 0.3888 0.7856 0.150 Uiso 1 1 calc R . .
C29 C 0.5113(4) 0.3408(4) 0.8496(4) 0.089(3) Uani 1 1 d . . .
H29A H 0.5228 0.3389 0.8862 0.133 Uiso 1 1 calc R . .
H29B H 0.5351 0.3743 0.8323 0.133 Uiso 1 1 calc R . .
H29C H 0.5199 0.2996 0.8332 0.133 Uiso 1 1 calc R . .
C30 C 0.4307(5) 0.4181(4) 0.8791(4) 0.142(5) Uani 1 1 d . . .
H30A H 0.3869 0.4286 0.8791 0.213 Uiso 1 1 calc R . .
H30B H 0.4540 0.4539 0.8646 0.213 Uiso 1 1 calc R . .
H30C H 0.4442 0.4100 0.9146 0.213 Uiso 1 1 calc R . .
C31 C 0.2596(4) 0.2681(4) 0.9545(3) 0.087(3) Uani 1 1 d . . .
C32 C 0.1968(4) 0.2656(7) 0.9245(4) 0.166(6) Uani 1 1 d . . .
H32A H 0.1985 0.2946 0.8948 0.249 Uiso 1 1 calc R . .
H32B H 0.1636 0.2787 0.9477 0.249 Uiso 1 1 calc R . .
H32C H 0.1893 0.2220 0.9123 0.249 Uiso 1 1 calc R . .
C33 C 0.2654(5) 0.3360(4) 0.9829(3) 0.109(4) Uani 1 1 d . . .
H33A H 0.3056 0.3392 0.9997 0.164 Uiso 1 1 calc R . .
H33B H 0.2330 0.3399 1.0090 0.164 Uiso 1 1 calc R . .
H33C H 0.2610 0.3703 0.9573 0.164 Uiso 1 1 calc R . .
C34 C 0.2623(4) 0.2136(5) 0.9959(3) 0.104(3) Uani 1 1 d . . .
H34A H 0.2500 0.1731 0.9801 0.155 Uiso 1 1 calc R . .
H34B H 0.2344 0.2238 1.0245 0.155 Uiso 1 1 calc R . .
H34C H 0.3043 0.2099 1.0092 0.155 Uiso 1 1 calc R . .
C35 C 0.6359(3) 0.0948(3) 0.8144(2) 0.0479(16) Uani 1 1 d . . .
C36 C 0.6301(3) 0.0275(3) 0.8173(2) 0.0550(17) Uani 1 1 d . . .
H36 H 0.5935 0.0079 0.8053 0.066 Uiso 1 1 calc R . .
C37 C 0.6778(4) -0.0113(3) 0.8377(2) 0.0620(19) Uani 1 1 d . . .
H37 H 0.6729 -0.0564 0.8381 0.074 Uiso 1 1 calc R . .
C38 C 0.7319(3) 0.0155(3) 0.8573(3) 0.0555(18) Uani 1 1 d . A .
C39 C 0.7368(3) 0.0828(3) 0.8546(2) 0.0571(18) Uani 1 1 d . . .
H39 H 0.7733 0.1018 0.8674 0.069 Uiso 1 1 calc R . .
C40 C 0.6909(3) 0.1239(3) 0.8342(2) 0.0456(15) Uani 1 1 d . . .
C41 C 0.7861(4) -0.0261(4) 0.8791(4) 0.084(3) Uani 1 1 d . . .
C42 C 0.8408(10) 0.0083(10) 0.8967(8) 0.105(6) Uiso 0.50 1 d P A 1
C42A C 0.7938(8) -0.0025(8) 0.9410(6) 0.082(5) Uiso 0.50 1 d P A 2
C43 C 0.8141(10) -0.0700(10) 0.8308(7) 0.110(6) Uiso 0.50 1 d P A 1
C43A C 0.8466(9) -0.0104(10) 0.8523(7) 0.097(6) Uiso 0.50 1 d P A 2
C44 C 0.7586(11) -0.0791(12) 0.9160(9) 0.121(7) Uiso 0.50 1 d P A 1
C44A C 0.7691(10) -0.0974(11) 0.8817(9) 0.112(7) Uiso 0.50 1 d P A 2
C45 C 0.7008(3) 0.1990(3) 0.8341(2) 0.0525(17) Uani 1 1 d . . .
C46 C 0.6506(3) 0.2302(4) 0.8694(3) 0.068(2) Uani 1 1 d . . .
H46A H 0.6099 0.2206 0.8555 0.101 Uiso 1 1 calc R . .
H46B H 0.6567 0.2766 0.8703 0.101 Uiso 1 1 calc R . .
H46C H 0.6540 0.2130 0.9046 0.101 Uiso 1 1 calc R . .
C47 C 0.6952(3) 0.2263(4) 0.7781(3) 0.070(2) Uani 1 1 d . . .
H47A H 0.7281 0.2088 0.7565 0.105 Uiso 1 1 calc R . .
H47B H 0.6986 0.2729 0.7792 0.105 Uiso 1 1 calc R . .
H47C H 0.6554 0.2143 0.7635 0.105 Uiso 1 1 calc R . .
C48 C 0.7643(3) 0.2189(3) 0.8552(3) 0.073(2) Uani 1 1 d . . .
H48A H 0.7687 0.2040 0.8910 0.110 Uiso 1 1 calc R . .
H48B H 0.7680 0.2656 0.8543 0.110 Uiso 1 1 calc R . .
H48C H 0.7966 0.1999 0.8338 0.110 Uiso 1 1 calc R . .
C49 C 1.0839(14) 0.0838(15) 0.9642(12) 0.331(14) Uiso 1 1 d . . .
C50 C 1.0717(10) 0.1517(10) 0.9956(8) 0.215(8) Uiso 1 1 d . . .
C51 C 1.0195(11) 0.1905(11) 1.0009(8) 0.213(7) Uiso 1 1 d . . .
C52 C 0.9555(12) 0.1986(11) 0.9848(10) 0.258(9) Uiso 1 1 d . . .
C53 C 0.9354(15) 0.1600(16) 0.9362(13) 0.357(16) Uiso 1 1 d . . .
C54 C 0.984(2) 0.107(2) 0.9549(15) 0.367(18) Uiso 1 1 d . . .
C55 C 1.036(3) 0.106(3) 0.934(2) 0.57(4) Uiso 1 1 d . . .
C56 C 1.0000 0.0596(14) 0.7500 0.204(11) Uiso 1 2 d S . .
C57 C 1.0087(18) 0.1502(13) 0.7121(15) 0.329(19) Uiso 1 1 d . . .
C58 C 1.0841(19) 0.1434(13) 0.7382(15) 0.320(16) Uiso 1 1 d . . .
C59 C 1.075(2) 0.123(2) 0.7860(18) 0.48(3) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Th Th -7.2400 8.8979 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 97.6(2) . 4_656
O1 Th1 O2 102.93(15) . .
O1 Th1 O2 91.79(15) 4_656 .
O1 Th1 O2 91.79(15) . 4_656
O1 Th1 O2 102.93(15) 4_656 4_656
O2 Th1 O2 157.7(2) . 4_656
O1 Th1 N1 88.41(16) . .
O1 Th1 N1 172.02(16) 4_656 .
O2 Th1 N1 81.73(15) . .
O2 Th1 N1 82.00(15) 4_656 .
O1 Th1 N1 172.02(16) . 4_656
O1 Th1 N1 88.41(16) 4_656 4_656
O2 Th1 N1 82.00(15) . 4_656
O2 Th1 N1 81.73(15) 4_656 4_656
N1 Th1 N1 86.1(2) . 4_656
C21 O1 Th1 150.3(4) . .
C35 O2 Th1 159.2(4) . .
C1 N1 Th1 143.9(4) . .
C1 N1 H1 108.0 . .
Th1 N1 H1 108.0 . .
C1 N2 C2 109.7(5) . .
C1 N2 C8 125.1(5) . .
C2 N2 C8 125.2(5) . .
C1 N3 C3 109.8(5) . .
C1 N3 C9 124.3(5) . .
C3 N3 C9 125.8(5) . .
N1 C1 N3 127.9(6) . .
N1 C1 N2 126.0(6) . .
N3 C1 N2 105.8(5) . .
C3 C2 C7 121.8(6) . .
C3 C2 N2 107.8(5) . .
C7 C2 N2 130.4(6) . .
C2 C3 C4 122.4(6) . .
C2 C3 N3 107.0(6) . .
C4 C3 N3 130.7(6) . .
C3 C4 C5 116.3(7) . .
C3 C4 H4 121.9 . .
C5 C4 H4 121.9 . .
C6 C5 C4 120.2(7) . .
C6 C5 H5 119.9 . .
C4 C5 H5 119.9 . .
C7 C6 C5 122.8(7) . .
C7 C6 H6 118.6 . .
C5 C6 H6 118.6 . .
C6 C7 C2 116.4(7) . .
C6 C7 H7 121.8 . .
C2 C7 H7 121.8 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 123.3(7) . .
C10 C9 N3 118.9(7) . .
C14 C9 N3 117.8(6) . .
C9 C10 C11 117.2(8) . .
C9 C10 C15 121.5(7) . .
C11 C10 C15 121.3(8) . .
C12 C11 C10 120.8(9) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 120.0(9) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C14 C13 C12 122.0(9) . .
C14 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
C13 C14 C9 116.8(8) . .
C13 C14 C18 120.6(9) . .
C9 C14 C18 122.6(7) . .
C10 C15 C16 114.6(7) . .
C10 C15 C17 112.6(7) . .
C16 C15 C17 109.0(7) . .
C10 C15 H15 106.7 . .
C16 C15 H15 106.7 . .
C17 C15 H15 106.7 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 C19 114.0(8) . .
C14 C18 C20 109.7(8) . .
C19 C18 C20 112.3(9) . .
C14 C18 H18 106.8 . .
C19 C18 H18 106.8 . .
C20 C18 H18 106.8 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 C21 C26 117.3(6) . .
O1 C21 C22 122.9(6) . .
C26 C21 C22 119.8(6) . .
C21 C22 C23 117.8(7) . .
C21 C22 C27 122.1(6) . .
C23 C22 C27 119.8(6) . .
C24 C23 C22 123.6(7) . .
C24 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
C23 C24 C25 117.6(7) . .
C23 C24 C31 123.4(7) . .
C25 C24 C31 119.0(7) . .
C24 C25 C26 120.1(7) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C21 C26 C25 121.1(7) . .
C21 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C29 C27 C28 110.1(7) . .
C29 C27 C22 111.8(7) . .
C28 C27 C22 108.5(7) . .
C29 C27 C30 105.9(7) . .
C28 C27 C30 107.1(8) . .
C22 C27 C30 113.3(7) . .
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 C24 109.9(7) . .
C34 C31 C32 110.3(8) . .
C24 C31 C32 107.0(6) . .
C34 C31 C33 109.2(6) . .
C24 C31 C33 111.6(7) . .
C32 C31 C33 108.8(8) . .
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 . .
O2 C35 C36 118.7(6) . .
O2 C35 C40 122.7(6) . .
C36 C35 C40 118.5(6) . .
C35 C36 C37 121.5(7) . .
C35 C36 H36 119.2 . .
C37 C36 H36 119.2 . .
C38 C37 C36 121.3(7) . .
C38 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
C37 C38 C39 116.5(6) . .
C37 C38 C41 122.6(7) . .
C39 C38 C41 120.9(7) . .
C38 C39 C40 124.6(7) . .
C38 C39 H39 117.7 . .
C40 C39 H39 117.7 . .
C39 C40 C35 117.5(6) . .
C39 C40 C45 120.4(6) . .
C35 C40 C45 122.2(5) . .
C42 C41 C43A 48.0(9) . .
C42 C41 C44A 131.2(13) . .
C43A C41 C44A 115.9(13) . .
C42 C41 C38 116.7(10) . .
C43A C41 C38 111.5(9) . .
C44A C41 C38 111.9(10) . .
C42 C41 C44 117.9(13) . .
C43A C41 C44 138.9(13) . .
C44A C41 C44 37.1(10) . .
C38 C41 C44 108.7(10) . .
C42 C41 C43 101.8(12) . .
C43A C41 C43 57.4(10) . .
C44A C41 C43 65.6(11) . .
C38 C41 C43 108.2(9) . .
C44 C41 C43 101.8(12) . .
C42 C41 C42A 58.6(10) . .
C43A C41 C42A 106.4(11) . .
C44A C41 C42A 105.6(11) . .
C38 C41 C42A 104.7(8) . .
C44 C41 C42A 70.8(11) . .
C43 C41 C42A 146.9(10) . .
C48 C45 C47 107.3(6) . .
C48 C45 C46 107.9(5) . .
C47 C45 C46 109.4(6) . .
C48 C45 C40 112.9(5) . .
C47 C45 C40 110.7(5) . .
C46 C45 C40 108.6(5) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C55 C49 C50 82(3) . .
C51 C50 C49 132(2) . .
C51 C50 C55 92(2) . .
C49 C50 C55 43(2) . .
C50 C51 C52 144(2) . .
C51 C52 C53 116(2) . .
C52 C53 C54 86(3) . .
C55 C54 C53 118(5) . .
C54 C55 C49 116(6) . .
C54 C55 C50 90(4) . .
C49 C55 C50 55(3) . .
C58 C57 C59 148(3) . 4_756
C58 C57 C57 79(3) . 4_756
C59 C57 C57 78(2) 4_756 4_756
C59 C58 C57 104(3) . .
C58 C59 C57 94(4) . 4_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O1 2.226(4) .
Th1 O1 2.226(4) 4_656
Th1 O2 2.228(4) .
Th1 O2 2.228(4) 4_656
Th1 N1 2.619(5) .
Th1 N1 2.619(5) 4_656
O1 C21 1.367(7) .
O2 C35 1.348(7) .
N1 C1 1.303(7) .
N1 H1 0.8600 .
N2 C1 1.380(7) .
N2 C2 1.397(7) .
N2 C8 1.454(8) .
N3 C1 1.379(8) .
N3 C3 1.406(7) .
N3 C9 1.430(8) .
C2 C3 1.363(9) .
C2 C7 1.385(8) .
C3 C4 1.376(9) .
C4 C5 1.396(9) .
C4 H4 0.9300 .
C5 C6 1.392(10) .
C5 H5 0.9300 .
C6 C7 1.353(10) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C10 1.387(10) .
C9 C14 1.399(10) .
C10 C11 1.400(10) .
C10 C15 1.515(11) .
C11 C12 1.366(12) .
C11 H11 0.9300 .
C12 C13 1.387(12) .
C12 H12 0.9300 .
C13 C14 1.368(10) .
C13 H13 0.9300 .
C14 C18 1.519(11) .
C15 C16 1.523(10) .
C15 C17 1.541(10) .
C15 H15 0.9800 .
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 C19 1.519(14) .
C18 C20 1.521(13) .
C18 H18 0.9800 .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C26 1.371(9) .
C21 C22 1.386(9) .
C22 C23 1.402(9) .
C22 C27 1.543(10) .
C23 C24 1.372(10) .
C23 H23 0.9300 .
C24 C25 1.380(10) .
C24 C31 1.540(9) .
C25 C26 1.408(9) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C29 1.520(10) .
C27 C28 1.543(11) .
C27 C30 1.559(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 1.535(10) .
C31 C32 1.541(12) .
C31 C33 1.573(12) .
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 C36 1.388(8) .
C35 C40 1.410(8) .
C36 C37 1.393(9) .
C36 H36 0.9300 .
C37 C38 1.373(9) .
C37 H37 0.9300 .
C38 C39 1.386(9) .
C38 C41 1.541(10) .
C39 C40 1.393(8) .
C39 H39 0.9300 .
C40 C45 1.555(9) .
C41 C42 1.44(2) .
C41 C43A 1.494(19) .
C41 C44A 1.51(2) .
C41 C44 1.55(2) .
C41 C43 1.63(2) .
C41 C42A 1.647(17) .
C45 C48 1.515(9) .
C45 C47 1.529(9) .
C45 C46 1.535(9) .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 C55 1.35(7) .
C49 C50 1.62(3) .
C50 C51 1.38(2) .
C50 C55 1.96(6) .
C51 C52 1.44(3) .
C52 C53 1.53(3) .
C53 C54 1.57(4) .
C54 C55 1.24(7) .
C57 C58 1.75(4) .
C57 C59 1.88(4) 4_756
C57 C57 1.96(7) 4_756
C58 C59 1.30(5) .
C59 C57 1.88(4) 4_756
