#------------------------------------------------------------------------------
#$Date: 2016-02-05 01:30:27 +0200 (Fri, 05 Feb 2016) $
#$Revision: 176039 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/75/7037586.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_7037586
loop_
_publ_author_name
'Li, Yuxiang'
'Weng, Zhehui'
'Wang, Yanlong'
'Chen, Lanhua'
'Sheng, Daopeng'
'Diwu, Juan'
'Chai, Zhifang'
'Albrecht-Schmitt, Thomas E'
'Wang, Shuao'
_publ_section_title
;
 Surprising coordination for low-valent actinides resembling uranyl(vi) in
 thorium(iv) organic hybrid layered and framework structures based on a
 graphene-like (6,3) sheet topology.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              918
_journal_page_last               921
_journal_paper_doi               10.1039/c5dt04183j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         Th(C27H15O6)Cl3(C7H11N2)2
_chemical_formula_sum            'C41 H37 Cl3 N4 O6 Th'
_chemical_formula_weight         1020.13
_chemical_melting_point          ?
_chemical_name_common
'1,3,5-tri(4'-carboxylphenyl) benzoic thorium'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-25 deposited with the CCDC.
2015-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.669(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.273(2)
_cell_length_b                   15.263(2)
_cell_length_c                   17.298(2)
_cell_measurement_reflns_used    9392
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.561
_cell_measurement_theta_min      2.310
_cell_volume                     4001.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52294
_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         27.561
_diffrn_reflns_theta_min         2.310
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.979
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_description       bulk
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.357
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9392
_refine_ls_number_restraints     415
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0555P)²+40.2687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6629
_reflns_number_total             9392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04183j2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037584--7037586.cif.
;
_cod_original_cell_volume        4001.3(9)
_cod_database_code               7037586
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Th1 Th 0.71782(2) 1.08494(3) 0.77262(2) 0.03479(12) Uani 1 1 d . U
C7 C 0.3873(5) 1.0757(7) 0.5394(5) 0.0302(19) Uani 1 1 d . U
H7A H 0.4195 1.0457 0.5158 0.036 Uiso 1 1 calc R U
C6 C 0.2958(5) 1.0744(7) 0.4949(6) 0.031(2) Uani 1 1 d . U
H6A H 0.2656 1.0425 0.4414 0.037 Uiso 1 1 calc R U
C5 C 0.2472(5) 1.1200(6) 0.5284(5) 0.0266(18) Uani 1 1 d . U
C4 C 0.2929(5) 1.1664(7) 0.6064(6) 0.031(2) Uani 1 1 d . U
H4A H 0.2610 1.1986 0.6289 0.038 Uiso 1 1 calc R U
C3 C 0.3844(5) 1.1666(7) 0.6521(6) 0.034(2) Uani 1 1 d . U
H3A H 0.4146 1.1976 0.7061 0.041 Uiso 1 1 calc R U
C8 C 0.1493(5) 1.1167(6) 0.4798(5) 0.0271(19) Uani 1 1 d . U
C1 C 0.5308(5) 1.1155(7) 0.6704(5) 0.0297(19) Uani 1 1 d . U
C2 C 0.4322(5) 1.1212(7) 0.6187(5) 0.0291(19) Uani 1 1 d . U
C10 C 0.0119(5) 1.1128(6) 0.3418(5) 0.0251(18) Uani 1 1 d . U
C14 C -0.0365(5) 1.1108(6) 0.2437(5) 0.0262(18) Uani 1 1 d . U
Cl3 Cl 0.73717(19) 1.2663(2) 0.7683(2) 0.0642(9) Uani 1 1 d . U
Cl1 Cl 0.7517(3) 0.9200(3) 0.7355(3) 0.0932(12) Uani 1 1 d . .
Cl2 Cl 0.63657(19) 0.9707(4) 0.8416(2) 0.0990(16) Uani 1 1 d . U
O1 O 0.5716(3) 1.0671(5) 0.6426(4) 0.0377(16) Uani 1 1 d . U
O2 O 0.5719(4) 1.1560(5) 0.7418(4) 0.0479(19) Uani 1 1 d . U
C12 C 0.0081(5) 1.1198(6) 0.4815(5) 0.0200(16) Uani 1 1 d . U
C19 C -0.1162(5) 1.1562(6) 0.1985(5) 0.0261(18) Uani 1 1 d . U
H19A H -0.1384 1.1895 0.2299 0.031 Uiso 1 1 calc R U
C17 C -0.1317(5) 1.1042(5) 0.0603(5) 0.0234(17) Uani 1 1 d . U
C21 C -0.0421(5) 1.1221(6) 0.5307(5) 0.0195(16) Uani 1 1 d . U
C16 C -0.0521(6) 1.0592(7) 0.1056(5) 0.034(2) Uani 1 1 d . U
H16A H -0.0304 1.0255 0.0739 0.040 Uiso 1 1 calc R U
C13 C 0.1009(5) 1.1208(6) 0.5249(5) 0.0204(16) Uani 1 1 d . U
H13A H 0.1318 1.1245 0.5874 0.024 Uiso 1 1 calc R U
C15 C -0.0048(5) 1.0635(7) 0.1962(5) 0.032(2) Uani 1 1 d . U
H15A H 0.0501 1.0338 0.2264 0.039 Uiso 1 1 calc R U
N3 N 0.5641(7) 0.3475(9) 0.8575(9) 0.085(3) Uani 1 1 d . U
C11 C -0.0343(5) 1.1165(6) 0.3895(5) 0.0253(18) Uani 1 1 d . U
H11A H -0.0970 1.1168 0.3582 0.030 Uiso 1 1 calc R U
C18 C -0.1621(5) 1.1522(6) 0.1077(5) 0.0298(19) Uani 1 1 d . U
H18A H -0.2162 1.1833 0.0771 0.036 Uiso 1 1 calc R U
C9 C 0.1053(5) 1.1120(6) 0.3881(5) 0.0258(19) Uani 1 1 d . U
H9A H 0.1378 1.1082 0.3568 0.031 Uiso 1 1 calc R U
N1 N 0.8960(7) 0.6552(7) 0.5259(9) 0.068(3) Uani 1 1 d . U
N2 N 0.7939(7) 0.6577(8) 0.5623(8) 0.072(3) Uani 1 1 d . U
C29 C 0.8723(8) 0.6785(9) 0.6363(11) 0.069(3) Uani 1 1 d . U
H29A H 0.8806 0.6922 0.6933 0.083 Uiso 1 1 calc R U
C28 C 0.9340(9) 0.6752(9) 0.6108(12) 0.076(4) Uani 1 1 d . U
H28A H 0.9952 0.6856 0.6476 0.091 Uiso 1 1 calc R U
C36 C 0.4993(10) 0.3642(13) 0.8789(14) 0.102(5) Uani 1 1 d . U
H36A H 0.4603 0.4129 0.8590 0.123 Uiso 1 1 calc R U
C38 C 0.6000(7) 0.2731(9) 0.8906(10) 0.079(3) Uani 1 1 d . U
H38A H 0.6443 0.2449 0.8820 0.095 Uiso 1 1 calc R U
N4 N 0.5636(8) 0.2409(9) 0.9410(11) 0.109(4) Uani 1 1 d D U
C35 C 0.5960(14) 0.4073(14) 0.8096(15) 0.124(6) Uani 1 1 d . U
H35A H 0.5589 0.4599 0.7902 0.187 Uiso 1 1 calc R U
H35B H 0.6573 0.4242 0.8492 0.187 Uiso 1 1 calc R U
H35C H 0.5926 0.3769 0.7582 0.187 Uiso 1 1 calc R U
C30 C 0.8132(9) 0.6421(9) 0.4960(11) 0.068(3) Uani 1 1 d . U
H30A H 0.7724 0.6245 0.4377 0.082 Uiso 1 1 calc R U
C31 C 0.7091(10) 0.6463(15) 0.5591(12) 0.105(5) Uani 1 1 d . U
H31A H 0.6636 0.6327 0.4980 0.126 Uiso 1 1 calc R U
H31B H 0.6920 0.7012 0.5773 0.126 Uiso 1 1 calc R U
C37 C 0.4994(11) 0.3017(14) 0.9318(16) 0.121(6) Uani 1 1 d . U
H37A H 0.4627 0.2987 0.9586 0.146 Uiso 1 1 calc R U
C20 C -0.1810(5) 1.1017(6) -0.0374(5) 0.030(2) Uani 1 1 d . U
C22 C -0.1330(5) 1.1327(7) 0.4884(6) 0.036(2) Uani 1 1 d . U
H22A H -0.1636 1.1427 0.4267 0.043 Uiso 1 1 calc R U
C26 C -0.0005(6) 1.1106(8) 0.6218(6) 0.049(3) Uani 1 1 d . U
H26A H 0.0618 1.1035 0.6533 0.059 Uiso 1 1 calc R U
C23 C -0.1802(5) 1.1289(7) 0.5349(5) 0.031(2) Uani 1 1 d . U
H23A H -0.2427 1.1342 0.5039 0.037 Uiso 1 1 calc R U
C24 C -0.1385(5) 1.1178(6) 0.6239(5) 0.0233(17) Uani 1 1 d . U
C27 C -0.1892(5) 1.1115(5) 0.6732(5) 0.0187(15) Uani 1 1 d . U
C25 C -0.0473(6) 1.1094(9) 0.6669(6) 0.054(3) Uani 1 1 d . U
H25A H -0.0168 1.1027 0.7291 0.064 Uiso 1 1 calc R U
O5 O -0.2711(3) 1.1145(4) 0.6345(4) 0.0282(14) Uani 1 1 d . U
O6 O -0.1462(4) 1.1048(6) 0.7580(4) 0.050(2) Uani 1 1 d . U
O3 O -0.1535(4) 1.0561(4) -0.0800(4) 0.0317(15) Uani 1 1 d . U
O4 O -0.2519(5) 1.1440(6) -0.0783(4) 0.061(2) Uani 1 1 d . U
C34 C 0.9450(12) 0.6473(11) 0.4767(14) 0.103(5) Uani 1 1 d . U
H34A H 0.9042 0.6321 0.4153 0.154 Uiso 1 1 calc R U
H34B H 0.9740 0.7031 0.4787 0.154 Uiso 1 1 calc R U
H34C H 0.9897 0.6012 0.5032 0.154 Uiso 1 1 calc R U
C32 C 0.7144(14) 0.5721(18) 0.6201(15) 0.134(7) Uani 1 1 d . U
H32A H 0.7287 0.5152 0.6083 0.161 Uiso 1 1 calc R U
C33 C 0.7020(17) 0.580(2) 0.6816(17) 0.183(11) Uani 1 1 d . U
H33A H 0.6876 0.6363 0.6953 0.219 Uiso 1 1 calc R U
H33B H 0.7064 0.5312 0.7171 0.219 Uiso 1 1 calc R U
C39 C 0.5906(14) 0.1712(13) 1.0086(13) 0.126(7) Uiso 1 1 d D .
H39A H 0.6225 0.2018 1.0659 0.152 Uiso 1 1 calc R U
H39B H 0.6355 0.1364 1.0022 0.152 Uiso 1 1 calc R U
C40 C 0.5318(19) 0.1041(19) 1.021(2) 0.230(16) Uiso 1 1 d D .
H40A H 0.5024 0.0563 0.9828 0.276 Uiso 1 1 calc R U
C41 C 0.529(3) 0.122(3) 1.087(2) 0.28(2) Uiso 1 1 d D .
H41A H 0.5606 0.1710 1.1208 0.337 Uiso 1 1 calc R U
H41B H 0.4952 0.0868 1.1048 0.337 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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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 O3 159.5(2) . 1_656
O1 Th1 O6 121.55(19) . 1_655
O3 Th1 O6 72.8(2) 1_656 1_655
O1 Th1 O5 70.50(19) . 1_655
O3 Th1 O5 124.36(18) 1_656 1_655
O6 Th1 O5 51.78(18) 1_655 1_655
O1 Th1 O4 126.0(2) . 1_656
O3 Th1 O4 51.30(19) 1_656 1_656
O6 Th1 O4 108.3(3) 1_655 1_656
O5 Th1 O4 145.6(3) 1_655 1_656
O1 Th1 O2 51.6(2) . .
O3 Th1 O2 126.5(2) 1_656 .
O6 Th1 O2 144.0(3) 1_655 .
O5 Th1 O2 104.0(2) 1_655 .
O4 Th1 O2 76.3(2) 1_656 .
O1 Th1 Cl1 85.68(19) . .
O3 Th1 Cl1 83.77(17) 1_656 .
O6 Th1 Cl1 76.7(2) 1_655 .
O5 Th1 Cl1 79.62(17) 1_655 .
O4 Th1 Cl1 127.1(2) 1_656 .
O2 Th1 Cl1 130.10(19) . .
O1 Th1 Cl3 99.73(19) . .
O3 Th1 Cl3 98.20(17) 1_656 .
O6 Th1 Cl3 75.3(2) 1_655 .
O5 Th1 Cl3 74.56(15) 1_655 .
O4 Th1 Cl3 72.9(2) 1_656 .
O2 Th1 Cl3 72.08(19) . .
Cl1 Th1 Cl3 149.94(10) . .
O1 Th1 Cl2 79.52(16) . .
O3 Th1 Cl2 80.76(16) 1_656 .
O6 Th1 Cl2 142.8(2) 1_655 .
O5 Th1 Cl2 141.70(16) 1_655 .
O4 Th1 Cl2 72.1(2) 1_656 .
O2 Th1 Cl2 73.2(2) . .
Cl1 Th1 Cl2 74.78(14) . .
Cl3 Th1 Cl2 135.25(12) . .
O1 Th1 C27 95.2(2) . 1_655
O3 Th1 C27 99.0(2) 1_656 1_655
O6 Th1 C27 26.5(2) 1_655 1_655
O5 Th1 C27 25.38(19) 1_655 1_655
O4 Th1 C27 130.7(3) 1_656 1_655
O2 Th1 C27 126.2(2) . 1_655
Cl1 Th1 C27 75.30(17) . 1_655
Cl3 Th1 C27 74.77(16) . 1_655
Cl2 Th1 C27 149.92(19) . 1_655
O1 Th1 C1 25.9(2) . .
O3 Th1 C1 147.6(2) 1_656 .
O6 Th1 C1 138.6(2) 1_655 .
O5 Th1 C1 87.8(2) 1_655 .
O4 Th1 C1 100.9(2) 1_656 .
O2 Th1 C1 25.8(2) . .
Cl1 Th1 C1 108.0(2) . .
Cl3 Th1 C1 86.3(2) . .
Cl2 Th1 C1 73.89(19) . .
C27 Th1 C1 113.0(2) 1_655 .
O1 Th1 C20 147.3(2) . 1_656
O3 Th1 C20 25.6(2) 1_656 1_656
O6 Th1 C20 91.1(2) 1_655 1_656
O5 Th1 C20 141.0(2) 1_655 1_656
O4 Th1 C20 25.7(2) 1_656 1_656
O2 Th1 C20 101.4(2) . 1_656
Cl1 Th1 C20 105.5(2) . 1_656
Cl3 Th1 C20 85.9(2) . 1_656
Cl2 Th1 C20 74.2(2) . 1_656
C27 Th1 C20 117.2(2) 1_655 1_656
C1 Th1 C20 124.8(2) . 1_656
C6 C7 C2 120.0(8) . .
C7 C6 C5 120.6(8) . .
C4 C5 C6 118.6(7) . .
C4 C5 C8 122.0(8) . .
C6 C5 C8 119.4(8) . .
C3 C4 C5 121.0(9) . .
C4 C3 C2 120.1(8) . .
C9 C8 C13 119.6(7) . .
C9 C8 C5 119.8(7) . .
C13 C8 C5 120.6(7) . .
O2 C1 O1 120.5(7) . .
O2 C1 C2 120.2(8) . .
O1 C1 C2 119.2(8) . .
O2 C1 Th1 62.4(4) . .
O1 C1 Th1 58.2(4) . .
C2 C1 Th1 173.8(7) . .
C3 C2 C7 119.6(7) . .
C3 C2 C1 120.7(8) . .
C7 C2 C1 119.6(8) . .
C9 C10 C11 119.0(7) . .
C9 C10 C14 120.6(7) . .
C11 C10 C14 120.4(7) . .
C15 C14 C19 119.2(8) . .
C15 C14 C10 121.3(7) . .
C19 C14 C10 119.5(8) . .
C1 O1 Th1 95.9(5) . .
C1 O2 Th1 91.8(5) . .
C11 C12 C13 116.7(7) . .
C11 C12 C21 121.6(7) . .
C13 C12 C21 121.7(7) . .
C18 C19 C14 119.4(8) . .
C18 C17 C16 118.8(8) . .
C18 C17 C20 121.2(7) . .
C16 C17 C20 120.0(7) . .
C26 C21 C22 116.7(7) . .
C26 C21 C12 121.4(7) . .
C22 C21 C12 121.8(7) . .
C15 C16 C17 120.2(8) . .
C8 C13 C12 122.5(7) . .
C16 C15 C14 120.7(8) . .
C38 N3 C36 109.0(17) . .
C38 N3 C35 123.7(13) . .
C36 N3 C35 127.1(15) . .
C12 C11 C10 122.5(7) . .
C17 C18 C19 121.7(8) . .
C8 C9 C10 119.6(7) . .
C28 N1 C30 110.2(13) . .
C28 N1 C34 123.1(13) . .
C30 N1 C34 126.7(15) . .
C30 N2 C29 107.1(11) . .
C30 N2 C31 126.7(13) . .
C29 N2 C31 125.9(13) . .
C28 C29 N2 105.5(14) . .
N1 C28 C29 109.1(14) . .
C37 C36 N3 109.0(16) . .
N3 C38 N4 109.1(12) . .
C38 N4 C37 105.5(16) . .
C38 N4 C39 133.3(13) . .
C37 N4 C39 120.0(18) . .
N1 C30 N2 108.0(14) . .
N2 C31 C32 109.8(15) . .
C36 C37 N4 107.2(17) . .
O4 C20 O3 119.5(8) . .
O4 C20 C17 119.8(8) . .
O3 C20 C17 120.6(7) . .
O4 C20 Th1 60.9(5) . 1_454
O3 C20 Th1 58.7(4) . 1_454
C17 C20 Th1 176.0(7) . 1_454
C23 C22 C21 121.2(8) . .
C25 C26 C21 121.4(8) . .
C24 C23 C22 121.2(8) . .
C23 C24 C25 117.8(8) . .
C23 C24 C27 121.1(7) . .
C25 C24 C27 121.0(8) . .
O5 C27 O6 120.1(7) . .
O5 C27 C24 121.3(7) . .
O6 C27 C24 118.6(7) . .
O5 C27 Th1 60.8(4) . 1_455
O6 C27 Th1 59.6(4) . 1_455
C24 C27 Th1 175.3(5) . 1_455
C26 C25 C24 121.6(9) . .
C27 O5 Th1 93.9(5) . 1_455
C27 O6 Th1 93.9(5) . 1_455
C20 O3 Th1 95.7(5) . 1_454
C20 O4 Th1 93.4(5) . 1_454
C33 C32 C31 124(3) . .
N4 C39 C40 128(2) . .
C41 C40 C39 108(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O1 2.462(5) .
Th1 O3 2.490(5) 1_656
Th1 O6 2.499(6) 1_655
Th1 O5 2.527(6) 1_655
Th1 O4 2.539(7) 1_656
Th1 O2 2.554(6) .
Th1 Cl1 2.730(5) .
Th1 Cl3 2.794(4) .
Th1 Cl2 2.835(3) .
Th1 C27 2.889(8) 1_655
Th1 C1 2.881(8) .
Th1 C20 2.900(8) 1_656
C7 C6 1.387(10) .
C7 C2 1.394(12) .
C6 C5 1.411(12) .
C5 C4 1.386(12) .
C5 C8 1.486(10) .
C4 C3 1.388(11) .
C3 C2 1.397(12) .
C8 C9 1.394(11) .
C8 C13 1.390(11) .
C1 O2 1.254(10) .
C1 O1 1.264(11) .
C1 C2 1.499(10) .
C10 C9 1.416(10) .
C10 C11 1.397(11) .
C10 C14 1.489(11) .
C14 C15 1.390(12) .
C14 C19 1.397(11) .
C12 C11 1.398(11) .
C12 C13 1.407(10) .
C12 C21 1.479(10) .
C19 C18 1.379(11) .
C17 C18 1.378(12) .
C17 C16 1.394(11) .
C17 C20 1.483(11) .
C21 C26 1.394(11) .
C21 C22 1.387(11) .
C16 C15 1.377(12) .
N3 C38 1.288(19) .
N3 C36 1.36(2) .
N3 C35 1.50(2) .
N1 C28 1.325(19) .
N1 C30 1.283(16) .
N1 C34 1.465(19) .
N2 C30 1.360(18) .
N2 C29 1.381(18) .
N2 C31 1.450(17) .
C29 C28 1.335(18) .
C36 C37 1.32(3) .
C38 N4 1.39(2) .
N4 C37 1.395(19) .
N4 C39 1.480(2) .
C31 C32 1.52(3) .
C20 O4 1.261(10) .
C20 O3 1.259(10) .
C20 Th1 2.900(8) 1_454
C22 C23 1.394(11) .
C26 C25 1.367(12) .
C23 C24 1.362(12) .
C24 C25 1.387(12) .
C24 C27 1.491(11) .
C27 O5 1.241(9) .
C27 O6 1.292(10) .
C27 Th1 2.889(8) 1_455
O5 Th1 2.527(6) 1_455
O6 Th1 2.499(6) 1_455
O3 Th1 2.489(5) 1_454
O4 Th1 2.539(7) 1_454
C32 C33 1.19(3) .
C39 C40 1.530(2) .
C40 C41 1.190(2) .
