#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:32:10 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703017.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_7703017
loop_
_publ_author_name
'Huang, Zhi-Wei'
'Hu, Kong-Qiu'
'Mei, Lei'
'Kong, Xiang-He'
'Yu, Ji-Pan'
'Liu, Kang'
'Zeng, Li-Wen'
'Chai, Zhi-Fang'
'Shi, Wei-Qun'
_publ_section_title
;
 A mixed-ligand strategy regulates thorium-based MOFs.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              983
_journal_page_last               987
_journal_paper_doi               10.1039/c9dt04158c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '[Th3(TCPP)2(bqdc)(DMF)2(H2O)(O)][solvent]'
_chemical_formula_sum            'C116 H72 N10 O24 Th3 en lv so t'
_chemical_formula_weight         2685.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-11 deposited with the CCDC.	2019-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.849(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.969(2)
_cell_length_b                   33.2567(19)
_cell_length_c                   16.7836(10)
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      50.35
_cell_measurement_theta_min      3.02
_cell_volume                     17078.0(18)
_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      170(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            52352
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        50.770
_diffrn_reflns_theta_max         50.770
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    8.748
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.4373
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_description       block
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_refine_diff_density_max         3.208
_refine_diff_density_min         -2.870
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     814
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0542
_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)+(0.0660P)²+357.6210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7193
_reflns_number_total             9134
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04158c2.cif
_cod_data_source_block           20180513_hzw_20hu118_thtcppc_0_a_sq
_cod_depositor_comments
'Adding full bibliography for 7703016--7703017.cif.'
_cod_original_cell_volume        17077.9(18)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C116 H72 N10 O24 Th3 [solvent]'
_cod_database_code               7703017
_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   0.446
_shelx_estimated_absorpt_t_max   0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.5000 0.55511(2) 0.5000 0.02460(19) Uani 1 2 d S TU P . .
O1 O 0.3795(3) 0.5447(2) 0.3662(4) 0.0351(19) Uani 1 1 d . U . . .
C1 C 0.4019(4) 0.5738(4) 0.3562(7) 0.037(3) Uani 1 1 d . U . . .
N1 N 0.3478(4) 0.6960(3) -0.0713(6) 0.052(3) Uani 1 1 d . U . . .
Th2 Th 0.38640(2) 0.5000 0.49012(3) 0.02622(19) Uani 1 2 d S TU P . .
O2 O 0.4359(3) 0.5861(2) 0.4092(5) 0.043(2) Uani 1 1 d . U . . .
C2 C 0.3889(4) 0.5965(4) 0.2755(7) 0.043(3) Uani 1 1 d . U . . .
N2 N 0.3189(4) 0.7462(3) 0.0422(6) 0.059(3) Uani 1 1 d . U . . .
Th3 Th 0.25515(2) 0.5000 0.62498(4) 0.0479(2) Uani 1 2 d S TU P . .
O3 O 0.4215(3) 0.5630(2) -0.4429(5) 0.046(2) Uani 1 1 d . U . . .
C3 C 0.3505(4) 0.5909(4) 0.2175(7) 0.050(3) Uani 1 1 d . U . . .
H3 H 0.3316 0.5699 0.2238 0.060 Uiso 1 1 calc R U . . .
N3 N 0.2958(4) 0.8073(3) -0.0828(6) 0.061(3) Uani 1 1 d . U . . .
O4 O 0.4733(3) 0.6092(2) -0.4246(5) 0.045(2) Uani 1 1 d . U . . .
C4 C 0.3383(5) 0.6162(4) 0.1467(8) 0.056(4) Uani 1 1 d . U . . .
H4 H 0.3115 0.6117 0.1047 0.068 Uiso 1 1 calc R U . . .
N4 N 0.3206(4) 0.7561(3) -0.2000(6) 0.061(3) Uani 1 1 d . U . . .
O5 O 0.2340(3) 0.9557(3) -0.5226(5) 0.058(2) Uani 1 1 d . U . . .
N5 N 0.2620(11) 0.5000 0.2477(19) 0.145(8) Uani 1 2 d S TU P . .
C5 C 0.4173(5) 0.6260(5) 0.2657(9) 0.080(5) Uani 1 1 d . U . . .
H5 H 0.4449 0.6294 0.3062 0.095 Uiso 1 1 calc R U . . .
C6 C 0.4052(6) 0.6513(5) 0.1949(10) 0.087(5) Uani 1 1 d . U . . .
H6 H 0.4248 0.6711 0.1857 0.104 Uiso 1 1 calc R U . . .
O6 O 0.1714(3) 0.9534(3) -0.4914(6) 0.060(3) Uani 1 1 d . U . . .
C8 C 0.3491(5) 0.6778(4) 0.0704(8) 0.054(3) Uani 1 1 d . U . . .
O8 O 0.2271(4) 0.9319(3) 0.3057(7) 0.089(3) Uani 1 1 d . U . . .
C7 C 0.3640(5) 0.6463(4) 0.1391(8) 0.055(3) Uani 1 1 d . U . . .
O7 O 0.2956(4) 0.9504(3) 0.3385(7) 0.085(3) Uani 1 1 d . U . . .
O9 O 0.4552(3) 0.5000 0.4851(6) 0.027(2) Uani 1 2 d S TU P . .
C9 C 0.3319(5) 0.7119(4) 0.0924(8) 0.060(4) Uani 1 1 d . U . . .
C10 C 0.3242(6) 0.7208(5) 0.1715(9) 0.084(6) Uani 1 1 d . U . . .
H10 H 0.3285 0.7025 0.2167 0.101 Uiso 1 1 calc R U . . .
O10 O 0.4891(2) 0.46625(19) 1.3538(4) 0.0284(18) Uani 1 1 d . U . . .
C11 C 0.3103(6) 0.7580(5) 0.1708(9) 0.086(6) Uani 1 1 d . U . . .
H11 H 0.3034 0.7712 0.2157 0.103 Uiso 1 1 calc R U . . .
O11 O 0.3936(4) 0.5000 0.6424(7) 0.050(3) Uani 1 2 d S TU P . .
O12 O 0.3315(5) 0.5000 0.6651(7) 0.060(4) Uani 1 2 d S TU P . .
C12 C 0.3071(6) 0.7763(4) 0.0875(8) 0.072(5) Uani 1 1 d . U . . .
C13 C 0.2960(5) 0.8140(4) 0.0633(8) 0.066(4) Uani 1 1 d . U . . .
O13 O 0.3117(6) 0.5000 0.3790(14) 0.129(5) Uani 1 2 d S TU P . .
C15 C 0.3212(7) 0.8624(6) 0.1780(12) 0.107(5) Uani 1 1 d . U . . .
H15 H 0.3501 0.8577 0.1757 0.129 Uiso 1 1 calc R U . . .
C14 C 0.2879(6) 0.8424(4) 0.1252(9) 0.065(3) Uani 1 1 d . U . . .
O14 O 0.1877(5) 0.5000 0.5212(10) 0.091(5) Uani 1 2 d S TU P . .
H14A H 0.1534 0.4768 0.5097 0.136 Uiso 0.5 1 d R U P . .
H14B H 0.1754 0.5167 0.4472 0.136 Uiso 0.5 1 d R U P . .
C18 C 0.2399(7) 0.8763(6) 0.1907(12) 0.106(5) Uani 1 1 d . U . . .
H18 H 0.2108 0.8798 0.1934 0.128 Uiso 1 1 calc R U . . .
C17 C 0.2723(6) 0.8974(4) 0.2405(9) 0.065(4) Uani 1 1 d . U . . .
C16 C 0.3141(6) 0.8905(6) 0.2373(12) 0.107(5) Uani 1 1 d . U . . .
H16 H 0.3381 0.9042 0.2741 0.129 Uiso 1 1 calc R U . . .
C19 C 0.2486(6) 0.8487(6) 0.1343(12) 0.103(5) Uani 1 1 d . U . . .
H19 H 0.2249 0.8335 0.1005 0.124 Uiso 1 1 calc R U . . .
C20 C 0.2641(6) 0.9281(5) 0.2986(9) 0.067(4) Uani 1 1 d . U . . .
C21 C 0.2908(5) 0.8291(4) -0.0175(8) 0.064(4) Uani 1 1 d . U . . .
C23 C 0.2745(6) 0.8721(4) -0.1270(9) 0.081(5) Uani 1 1 d . U . . .
H23 H 0.2661 0.8950 -0.1617 0.097 Uiso 1 1 calc R U . . .
C22 C 0.2799(6) 0.8692(4) -0.0418(9) 0.077(5) Uani 1 1 d . U . . .
H22 H 0.2767 0.8905 -0.0063 0.092 Uiso 1 1 calc R U . . .
C24 C 0.2847(5) 0.8322(4) -0.1506(8) 0.060(4) Uani 1 1 d . U . . .
C25 C 0.2857(5) 0.8221(4) -0.2313(8) 0.053(3) Uani 1 1 d . U . . .
C26 C 0.3027(5) 0.7874(4) -0.2530(8) 0.064(4) Uani 1 1 d . U . . .
C28 C 0.3287(5) 0.7429(4) -0.3266(8) 0.073(5) Uani 1 1 d . U . . .
H28 H 0.3370 0.7299 -0.3700 0.088 Uiso 1 1 calc R U . . .
C27 C 0.3082(6) 0.7782(4) -0.3323(8) 0.075(5) Uani 1 1 d . U . . .
H27 H 0.2988 0.7944 -0.3808 0.090 Uiso 1 1 calc R U . . .
C29 C 0.3359(5) 0.7282(4) -0.2435(8) 0.062(4) Uani 1 1 d . U . . .
C30 C 0.3580(5) 0.6922(4) -0.2103(8) 0.052(3) Uani 1 1 d . U . . .
C31 C 0.3622(5) 0.6773(4) -0.1325(7) 0.050(3) Uani 1 1 d . U . . .
C32 C 0.3823(5) 0.6391(4) -0.1015(8) 0.062(4) Uani 1 1 d . U . . .
H32 H 0.3953 0.6206 -0.1304 0.074 Uiso 1 1 calc R U . . .
C33 C 0.3790(5) 0.6350(4) -0.0239(8) 0.072(5) Uani 1 1 d . U . . .
H33 H 0.3885 0.6124 0.0114 0.086 Uiso 1 1 calc R U . . .
C34 C 0.3589(5) 0.6705(4) -0.0037(8) 0.055(4) Uani 1 1 d . U . . .
C35 C 0.2660(5) 0.8528(4) -0.2981(8) 0.051(3) Uani 1 1 d . U . . .
C36 C 0.2228(5) 0.8624(4) -0.3182(9) 0.073(4) Uani 1 1 d . U . . .
H36 H 0.2050 0.8490 -0.2902 0.087 Uiso 1 1 calc R U . . .
C37 C 0.2036(5) 0.8914(4) -0.3787(9) 0.064(4) Uani 1 1 d . U . . .
H37 H 0.1732 0.8970 -0.3921 0.077 Uiso 1 1 calc R U . . .
C38 C 0.2299(4) 0.9114(4) -0.4183(8) 0.045(3) Uani 1 1 d . U . . .
C39 C 0.2738(5) 0.9026(4) -0.3967(9) 0.064(4) Uani 1 1 d . U . . .
H39 H 0.2922 0.9167 -0.4227 0.077 Uiso 1 1 calc R U . . .
C40 C 0.2917(5) 0.8734(4) -0.3373(9) 0.072(4) Uani 1 1 d . U . . .
H40 H 0.3221 0.8676 -0.3236 0.086 Uiso 1 1 calc R U . . .
C41 C 0.2104(5) 0.9426(4) -0.4783(8) 0.050(3) Uani 1 1 d . U . . .
C42 C 0.3771(5) 0.6672(4) -0.2671(7) 0.045(3) Uani 1 1 d . U . . .
C43 C 0.4138(5) 0.6805(4) -0.2829(9) 0.067(4) Uani 1 1 d . U . . .
H43 H 0.4265 0.7054 -0.2606 0.080 Uiso 1 1 calc R U . . .
C44 C 0.4331(5) 0.6572(4) -0.3325(8) 0.062(4) Uani 1 1 d . U . . .
H44 H 0.4586 0.6666 -0.3446 0.074 Uiso 1 1 calc R U . . .
C45 C 0.4152(4) 0.6210(3) -0.3635(7) 0.041(3) Uani 1 1 d . U . . .
C46 C 0.3770(4) 0.6084(4) -0.3492(7) 0.044(3) Uani 1 1 d . U . . .
H46 H 0.3635 0.5840 -0.3730 0.053 Uiso 1 1 calc R U . . .
C47 C 0.3583(5) 0.6313(4) -0.3003(7) 0.052(3) Uani 1 1 d . U . . .
H47 H 0.3323 0.6224 -0.2894 0.063 Uiso 1 1 calc R U . . .
C48 C 0.4383(4) 0.5960(4) -0.4143(7) 0.039(3) Uani 1 1 d . U . . .
C52 C 0.3071(13) 0.5000 0.294(2) 0.151(8) Uani 1 2 d S TU P . .
H52 H 0.3307 0.5000 0.2701 0.182 Uiso 1 2 calc R U P . .
C53 C 0.2611(14) 0.5000 0.158(3) 0.202(13) Uani 1 2 d S TU P . .
H53A H 0.2308 0.5000 0.1225 0.303 Uiso 1 2 calc R U P . .
H53B H 0.2760 0.5241 0.1460 0.303 Uiso 0.5 1 calc R U P . .
H53C H 0.2760 0.4759 0.1460 0.303 Uiso 0.5 1 calc R U P . .
C55 C 0.4823(6) 0.5000 1.3154(9) 0.034(4) Uani 1 2 d S TU P . .
C56 C 0.4684(6) 0.5000 1.2236(10) 0.040(4) Uani 1 2 d S TU P . .
C57 C 0.4627(5) 0.4643(4) 1.1796(7) 0.058(4) Uani 1 1 d . U . . .
H57 H 0.4680 0.4395 1.2088 0.069 Uiso 1 1 calc R U . . .
C58 C 0.4492(5) 0.4643(4) 1.0931(7) 0.062(4) Uani 1 1 d . U . . .
H58 H 0.4449 0.4395 1.0637 0.075 Uiso 1 1 calc R U . . .
C59 C 0.4419(7) 0.5000 1.0496(10) 0.053(5) Uani 1 2 d S TU P . .
C63 C 0.3724(7) 0.5000 0.6912(10) 0.042(4) Uani 1 2 d S TU P . .
C64 C 0.2223(14) 0.5000 0.270(3) 0.198(14) Uani 1 2 d S TU P . .
H64A H 0.1974 0.5000 0.2199 0.297 Uiso 1 2 calc R U P . .
H64B H 0.2211 0.4759 0.3033 0.297 Uiso 0.5 1 calc R U P . .
H64C H 0.2211 0.5241 0.3033 0.297 Uiso 0.5 1 calc R U P . .
C65 C 0.2754(13) 0.5313(10) 0.9414(18) 0.149(14) Uani 0.5 1 d D U P A -1
H65A H 0.2909 0.5544 0.9268 0.224 Uiso 0.5 1 calc R U P A -1
H65B H 0.2765 0.5330 1.0002 0.224 Uiso 0.5 1 calc R U P A -1
H65C H 0.2449 0.5316 0.9069 0.224 Uiso 0.5 1 calc R U P A -1
C66 C 0.3171(12) 0.4702(10) 0.9974(13) 0.118(11) Uani 0.5 1 d D U P A -1
H66A H 0.3284 0.4458 0.9783 0.176 Uiso 0.5 1 calc R U P A -1
H66B H 0.2961 0.4629 1.0274 0.176 Uiso 0.5 1 calc R U P A -1
H66C H 0.3414 0.4853 1.0347 0.176 Uiso 0.5 1 calc R U P A -1
N6 N 0.2958(7) 0.4948(8) 0.9269(9) 0.126(10) Uani 0.5 1 d D U P A -1
C51 C 0.2929(10) 0.4824(9) 0.8506(11) 0.135(16) Uani 0.5 1 d D U P A -1
H51 H 0.3095 0.4594 0.8452 0.162 Uiso 0.5 1 calc R U P A -1
O15 O 0.2704(6) 0.4980(17) 0.7867(8) 0.097(6) Uani 0.5 1 d D U P A -1
C49 C 0.4262(8) 0.5262(7) 0.8179(10) 0.050(6) Uani 0.5 1 d D U P A -1
H49 H 0.4406 0.5413 0.7856 0.060 Uiso 0.5 1 calc R U P A -1
C50 C 0.3743(11) 0.4722(8) 0.8282(11) 0.083(11) Uani 0.5 1 d D U P A -1
H50 H 0.3553 0.4514 0.8007 0.100 Uiso 0.5 1 calc R U P A -1
C60 C 0.4247(7) 0.4990(11) 0.9570(10) 0.051(5) Uani 0.5 1 d D U P A -1
C61 C 0.3878(9) 0.4739(8) 0.9177(11) 0.072(9) Uani 0.5 1 d D U P A -1
H61 H 0.3731 0.4590 0.9496 0.086 Uiso 0.5 1 calc R U P A -1
C62 C 0.3890(6) 0.5017(10) 0.7798(9) 0.045(5) Uani 0.5 1 d D U P A -1
C54 C 0.4407(9) 0.5272(7) 0.9077(10) 0.054(7) Uani 0.5 1 d D U P A -1
H54 H 0.4614 0.5469 0.9349 0.065 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 '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
O9 Th1 O9 73.9(4) . 5_666
O9 Th1 O2 83.3(3) . .
O9 Th1 O2 143.3(3) 5_666 .
O9 Th1 O2 143.4(3) . 2_656
O9 Th1 O2 83.3(3) 5_666 2_656
O2 Th1 O2 129.2(4) . 2_656
O9 Th1 O10 76.0(3) . 6_564
O9 Th1 O10 77.5(3) 5_666 6_564
O2 Th1 O10 69.3(2) . 6_564
O2 Th1 O10 126.8(3) 2_656 6_564
O9 Th1 O10 77.5(3) . 5_667
O9 Th1 O10 76.0(3) 5_666 5_667
O2 Th1 O10 126.8(3) . 5_667
O2 Th1 O10 69.3(2) 2_656 5_667
O10 Th1 O10 146.7(3) 6_564 5_667
O9 Th1 O4 109.8(3) . 1_556
O9 Th1 O4 144.8(3) 5_666 1_556
O2 Th1 O4 70.0(3) . 1_556
O2 Th1 O4 73.9(3) 2_656 1_556
O10 Th1 O4 137.7(2) 6_564 1_556
O10 Th1 O4 71.0(2) 5_667 1_556
O9 Th1 O4 144.8(3) . 2_655
O9 Th1 O4 109.8(3) 5_666 2_655
O2 Th1 O4 73.9(3) . 2_655
O2 Th1 O4 70.0(3) 2_656 2_655
O10 Th1 O4 71.0(2) 6_564 2_655
O10 Th1 O4 137.7(2) 5_667 2_655
O4 Th1 O4 87.4(4) 1_556 2_655
O9 Th1 O3 126.8(3) . 2_655
O9 Th1 O3 62.8(2) 5_666 2_655
O2 Th1 O3 114.0(2) . 2_655
O2 Th1 O3 61.2(2) 2_656 2_655
O10 Th1 O3 65.9(2) 6_564 2_655
O10 Th1 O3 117.3(2) 5_667 2_655
O4 Th1 O3 123.5(3) 1_556 2_655
O4 Th1 O3 47.2(2) 2_655 2_655
O9 Th1 O3 62.8(2) . 1_556
O9 Th1 O3 126.8(3) 5_666 1_556
O2 Th1 O3 61.2(2) . 1_556
O2 Th1 O3 114.0(2) 2_656 1_556
O10 Th1 O3 117.3(2) 6_564 1_556
O10 Th1 O3 65.9(2) 5_667 1_556
O4 Th1 O3 47.2(2) 1_556 1_556
O4 Th1 O3 123.5(3) 2_655 1_556
O3 Th1 O3 169.8(3) 2_655 1_556
O9 Th1 C48 140.0(3) . 2_655
O9 Th1 C48 86.6(3) 5_666 2_655
O2 Th1 C48 93.4(3) . 2_655
O2 Th1 C48 64.0(3) 2_656 2_655
O10 Th1 C48 65.7(3) 6_564 2_655
O10 Th1 C48 131.6(3) 5_667 2_655
O4 Th1 C48 106.2(3) 1_556 2_655
O4 Th1 C48 23.3(3) 2_655 2_655
O3 Th1 C48 23.9(3) 2_655 2_655
O3 Th1 C48 146.7(3) 1_556 2_655
O9 Th1 C48 86.6(3) . 1_556
O9 Th1 C48 140.0(3) 5_666 1_556
O2 Th1 C48 64.0(3) . 1_556
O2 Th1 C48 93.4(3) 2_656 1_556
O10 Th1 C48 131.6(3) 6_564 1_556
O10 Th1 C48 65.7(3) 5_667 1_556
O4 Th1 C48 23.3(3) 1_556 1_556
O4 Th1 C48 106.2(3) 2_655 1_556
O3 Th1 C48 146.7(3) 2_655 1_556
O3 Th1 C48 23.9(3) 1_556 1_556
C48 Th1 C48 127.5(5) 2_655 1_556
C1 O1 Th2 131.0(7) . .
O1 C1 O2 124.8(11) . .
O1 C1 C2 119.6(12) . .
O2 C1 C2 115.7(11) . .
C34 N1 C31 105.8(10) . .
O9 Th2 O6 140.1(2) . 4_545
O9 Th2 O6 140.1(2) . 7_565
O6 Th2 O6 79.8(4) 4_545 7_565
O9 Th2 O3 72.3(2) . 1_556
O6 Th2 O3 141.5(3) 4_545 1_556
O6 Th2 O3 72.6(3) 7_565 1_556
O9 Th2 O3 72.3(2) . 6_566
O6 Th2 O3 72.6(3) 4_545 6_566
O6 Th2 O3 141.5(3) 7_565 6_566
O3 Th2 O3 114.8(4) 1_556 6_566
O9 Th2 O11 103.9(4) . .
O6 Th2 O11 80.5(3) 4_545 .
O6 Th2 O11 80.5(3) 7_565 .
O3 Th2 O11 69.0(2) 1_556 .
O3 Th2 O11 69.0(2) 6_566 .
O9 Th2 O1 79.6(3) . 6_565
O6 Th2 O1 75.1(3) 4_545 6_565
O6 Th2 O1 120.2(3) 7_565 6_565
O3 Th2 O1 142.5(2) 1_556 6_565
O3 Th2 O1 78.2(2) 6_566 6_565
O11 Th2 O1 143.72(16) . 6_565
O9 Th2 O1 79.6(3) . .
O6 Th2 O1 120.2(3) 4_545 .
O6 Th2 O1 75.1(3) 7_565 .
O3 Th2 O1 78.2(2) 1_556 .
O3 Th2 O1 142.5(2) 6_566 .
O11 Th2 O1 143.71(16) . .
O1 Th2 O1 72.5(3) 6_565 .
O9 Th2 O13 133.9(5) . .
O6 Th2 O13 56.9(4) 4_545 .
O6 Th2 O13 56.9(4) 7_565 .
O3 Th2 O13 122.08(19) 1_556 .
O3 Th2 O13 122.08(19) 6_566 .
O11 Th2 O13 122.2(6) . .
O1 Th2 O13 63.8(4) 6_565 .
O1 Th2 O13 63.8(4) . .
O9 Th2 Th1 27.43(4) . 5_666
O6 Th2 Th1 113.0(2) 4_545 5_666
O6 Th2 Th1 166.9(2) 7_565 5_666
O3 Th2 Th1 94.68(19) 1_556 5_666
O3 Th2 Th1 46.75(19) 6_566 5_666
O11 Th2 Th1 98.2(3) . 5_666
O1 Th2 Th1 68.12(18) 6_565 5_666
O1 Th2 Th1 99.54(17) . 5_666
O13 Th2 Th1 131.9(4) . 5_666
O9 Th2 Th1 27.43(4) . .
O6 Th2 Th1 166.9(2) 4_545 .
O6 Th2 Th1 113.0(2) 7_565 .
O3 Th2 Th1 46.75(19) 1_556 .
O3 Th2 Th1 94.68(19) 6_566 .
O11 Th2 Th1 98.2(3) . .
O1 Th2 Th1 99.54(17) 6_565 .
O1 Th2 Th1 68.12(18) . .
O13 Th2 Th1 131.9(4) . .
Th1 Th2 Th1 54.128(15) 5_666 .
C1 O2 Th1 135.5(7) . .
C3 C2 C5 120.5(12) . .
C3 C2 C1 122.8(12) . .
C5 C2 C1 116.5(12) . .
C12 N2 C9 110.0(10) . .
O12 Th3 O14 150.7(5) . .
O12 Th3 O5 81.3(3) . 4_545
O14 Th3 O5 75.9(4) . 4_545
O12 Th3 O5 81.3(3) . 7_565
O14 Th3 O5 75.9(4) . 7_565
O5 Th3 O5 77.1(4) 4_545 7_565
O12 Th3 O7 128.7(3) . 4_546
O14 Th3 O7 70.2(4) . 4_546
O5 Th3 O7 90.5(3) 4_545 4_546
O5 Th3 O7 145.9(4) 7_565 4_546
O12 Th3 O7 128.7(3) . 7_566
O14 Th3 O7 70.2(4) . 7_566
O5 Th3 O7 145.9(4) 4_545 7_566
O5 Th3 O7 90.5(3) 7_565 7_566
O7 Th3 O7 82.1(5) 4_546 7_566
O12 Th3 O8 78.0(3) . 7_566
O14 Th3 O8 112.1(3) . 7_566
O5 Th3 O8 146.1(3) 4_545 7_566
O5 Th3 O8 73.5(3) 7_565 7_566
O7 Th3 O8 123.3(4) 4_546 7_566
O7 Th3 O8 51.4(4) 7_566 7_566
O12 Th3 O8 78.0(3) . 4_546
O14 Th3 O8 112.1(3) . 4_546
O5 Th3 O8 73.5(3) 4_545 4_546
O5 Th3 O8 146.1(3) 7_565 4_546
O7 Th3 O8 51.4(4) 4_546 4_546
O7 Th3 O8 123.3(4) 7_566 4_546
O8 Th3 O8 126.7(5) 7_566 4_546
O12 Th3 O15 80.5(5) . .
O14 Th3 O15 128.7(5) . .
O5 Th3 O15 135.7(12) 4_545 .
O5 Th3 O15 138.4(12) 7_565 .
O7 Th3 O15 70.7(10) 4_546 .
O7 Th3 O15 72.7(9) 7_566 .
O8 Th3 O15 66.2(13) 7_566 .
O8 Th3 O15 63.3(13) 4_546 .
O12 Th3 C20 102.3(4) . 7_566
O14 Th3 C20 93.6(4) . 7_566
O5 Th3 C20 160.4(4) 4_545 7_566
O5 Th3 C20 84.3(4) 7_565 7_566
O7 Th3 C20 101.6(4) 4_546 7_566
O7 Th3 C20 26.4(4) 7_566 7_566
O8 Th3 C20 25.4(4) 7_566 7_566
O8 Th3 C20 126.1(4) 4_546 7_566
O15 Th3 C20 63.6(12) . 7_566
O12 Th3 C20 102.3(4) . 4_546
O14 Th3 C20 93.6(4) . 4_546
O5 Th3 C20 84.3(4) 4_545 4_546
O5 Th3 C20 160.4(4) 7_565 4_546
O7 Th3 C20 26.4(4) 4_546 4_546
O7 Th3 C20 101.6(4) 7_566 4_546
O8 Th3 C20 126.1(4) 7_566 4_546
O8 Th3 C20 25.4(4) 4_546 4_546
O15 Th3 C20 60.9(13) . 4_546
C20 Th3 C20 113.2(6) 7_566 4_546
C48 O3 Th2 175.7(8) . 1_554
C48 O3 Th1 83.8(7) . 1_554
Th2 O3 Th1 95.4(2) 1_554 1_554
C2 C3 C4 119.9(12) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C21 N3 C24 106.6(10) . .
C48 O4 Th1 105.5(7) . 1_554
C7 C4 C3 120.1(13) . .
C7 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C29 N4 C26 108.5(10) . .
C41 O5 Th3 150.5(8) . 7_565
C52 N5 C64 134(4) . .
C52 N5 C53 106(3) . .
C64 N5 C53 121(3) . .
C2 C5 C6 119.6(14) . .
C2 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C7 C6 C5 118.0(14) . .
C7 C6 H6 121.0 . .
C5 C6 H6 121.0 . .
C41 O6 Th2 154.9(9) . 7_565
C9 C8 C34 127.1(12) . .
C9 C8 C7 115.4(11) . .
C34 C8 C7 117.1(11) . .
C20 O8 Th3 92.4(10) . 7_566
C4 C7 C6 121.4(13) . .
C4 C7 C8 121.7(13) . .
C6 C7 C8 116.8(13) . .
C20 O7 Th3 92.4(9) . 7_566
Th2 O9 Th1 126.0(2) . 5_666
Th2 O9 Th1 126.0(2) . .
Th1 O9 Th1 106.1(4) 5_666 .
C8 C9 N2 126.0(12) . .
C8 C9 C10 127.5(12) . .
N2 C9 C10 106.5(11) . .
C11 C10 C9 109.3(13) . .
C11 C10 H10 125.4 . .
C9 C10 H10 125.4 . .
C55 O10 Th1 134.7(7) . 5_667
C10 C11 C12 108.7(13) . .
C10 C11 H11 125.6 . .
C12 C11 H11 125.6 . .
C63 O11 Th2 142.3(13) . .
C63 O12 Th3 176.5(11) . .
C13 C12 N2 127.6(13) . .
C13 C12 C11 127.1(13) . .
N2 C12 C11 105.3(11) . .
C12 C13 C21 125.0(13) . .
C12 C13 C14 118.2(12) . .
C21 C13 C14 116.9(12) . .
C52 O13 Th2 123(2) . .
C14 C15 C16 121.8(18) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
C19 C14 C15 116.2(16) . .
C19 C14 C13 123.1(16) . .
C15 C14 C13 120.7(16) . .
Th3 O14 H14A 131.3 . .
Th3 O14 H14B 131.5 . .
H14A O14 H14B 95.7 . .
C17 C18 C19 119.9(18) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C18 C17 C16 118.6(15) . .
C18 C17 C20 121.5(16) . .
C16 C17 C20 119.9(16) . .
C17 C16 C15 119.2(18) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C14 C19 C18 124.2(18) . .
C14 C19 H19 117.9 . .
C18 C19 H19 117.9 . .
O8 C20 O7 121.8(14) . .
O8 C20 C17 119.4(16) . .
O7 C20 C17 118.8(15) . .
O8 C20 Th3 62.2(8) . 7_566
O7 C20 Th3 61.2(8) . 7_566
C17 C20 Th3 165.7(10) . 7_566
N3 C21 C22 110.3(11) . .
N3 C21 C13 125.2(12) . .
C22 C21 C13 124.4(12) . .
C22 C23 C24 104.3(12) . .
C22 C23 H23 127.9 . .
C24 C23 H23 127.9 . .
C23 C22 C21 108.0(12) . .
C23 C22 H22 126.0 . .
C21 C22 H22 126.0 . .
N3 C24 C25 125.7(11) . .
N3 C24 C23 110.6(11) . .
C25 C24 C23 123.6(12) . .
C26 C25 C24 125.5(11) . .
C26 C25 C35 119.0(11) . .
C24 C25 C35 115.4(11) . .
C25 C26 N4 125.9(11) . .
C25 C26 C27 126.5(12) . .
N4 C26 C27 107.4(11) . .
C27 C28 C29 107.9(12) . .
C27 C28 H28 126.1 . .
C29 C28 H28 126.1 . .
C28 C27 C26 108.2(12) . .
C28 C27 H27 125.9 . .
C26 C27 H27 125.9 . .
N4 C29 C30 125.6(11) . .
N4 C29 C28 108.0(11) . .
C30 C29 C28 126.2(12) . .
C31 C30 C29 125.4(12) . .
C31 C30 C42 117.1(11) . .
C29 C30 C42 117.4(10) . .
C30 C31 N1 125.7(11) . .
C30 C31 C32 124.8(11) . .
N1 C31 C32 109.5(10) . .
C33 C32 C31 106.6(12) . .
C33 C32 H32 126.7 . .
C31 C32 H32 126.7 . .
C32 C33 C34 108.2(12) . .
C32 C33 H33 125.9 . .
C34 C33 H33 125.9 . .
N1 C34 C8 124.1(11) . .
N1 C34 C33 109.7(11) . .
C8 C34 C33 126.1(11) . .
C36 C35 C40 117.9(12) . .
C36 C35 C25 121.2(12) . .
C40 C35 C25 120.8(13) . .
C35 C36 C37 122.7(14) . .
C35 C36 H36 118.6 . .
C37 C36 H36 118.6 . .
C38 C37 C36 118.5(14) . .
C38 C37 H37 120.7 . .
C36 C37 H37 120.7 . .
C39 C38 C37 119.1(12) . .
C39 C38 C41 122.2(12) . .
C37 C38 C41 118.7(12) . .
C38 C39 C40 120.9(13) . .
C38 C39 H39 119.5 . .
C40 C39 H39 119.5 . .
C35 C40 C39 120.8(14) . .
C35 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
O6 C41 O5 121.6(12) . .
O6 C41 C38 121.9(12) . .
O5 C41 C38 116.2(12) . .
C43 C42 C47 120.4(12) . .
C43 C42 C30 118.4(12) . .
C47 C42 C30 121.2(13) . .
C42 C43 C44 119.5(13) . .
C42 C43 H43 120.2 . .
C44 C43 H43 120.2 . .
C45 C44 C43 120.3(14) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C44 C45 C46 119.6(12) . .
C44 C45 C48 118.4(12) . .
C46 C45 C48 122.0(11) . .
C47 C46 C45 119.8(12) . .
C47 C46 H46 120.1 . .
C45 C46 H46 120.1 . .
C46 C47 C42 120.3(14) . .
C46 C47 H47 119.8 . .
C42 C47 H47 119.8 . .
O3 C48 O4 123.5(11) . .
O3 C48 C45 117.9(12) . .
O4 C48 C45 118.6(11) . .
O3 C48 Th1 72.3(7) . 1_554
O4 C48 Th1 51.3(6) . 1_554
C45 C48 Th1 169.2(9) . 1_554
O13 C52 N5 110(3) . .
O13 C52 H52 124.9 . .
N5 C52 H52 124.9 . .
N5 C53 H53A 109.5 . .
N5 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
N5 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O10 C55 O10 122.4(13) . 6_565
O10 C55 C56 118.8(7) . .
O10 C55 C56 118.8(7) 6_565 .
C57 C56 C57 118.3(15) 6_565 .
C57 C56 C55 120.8(8) 6_565 .
C57 C56 C55 120.8(8) . .
C56 C57 C58 120.8(12) . .
C56 C57 H57 119.6 . .
C58 C57 H57 119.6 . .
C59 C58 C57 120.5(12) . .
C59 C58 H58 119.8 . .
C57 C58 H58 119.8 . .
C58 C59 C58 119.0(16) 6_565 .
C58 C59 C60 121.7(16) 6_565 .
C58 C59 C60 119.2(16) . .
O11 C63 O12 120.0(16) . .
O11 C63 C62 126.4(19) . .
O12 C63 C62 113.6(17) . .
N5 C64 H64A 109.5 . .
N5 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
N5 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
N6 C65 H65A 109.5 . .
N6 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
N6 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
N6 C66 H66A 109.5 . .
N6 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
N6 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C51 N6 C65 121.3(9) . .
C51 N6 C66 120.3(9) . .
C65 N6 C66 118.2(9) . .
O15 C51 N6 125.3(15) . .
O15 C51 H51 117.3 . .
N6 C51 H51 117.3 . .
C51 O15 Th3 144(2) . .
C62 C49 C54 117.0(18) . .
C62 C49 H49 121.5 . .
C54 C49 H49 121.5 . .
C62 C50 C61 121.1(19) . .
C62 C50 H50 119.5 . .
C61 C50 H50 119.5 . .
C61 C60 C54 119.7(17) . .
C61 C60 C59 119.8(15) . .
C54 C60 C59 120.0(17) . .
C60 C61 C50 117(2) . .
C60 C61 H61 121.3 . .
C50 C61 H61 121.3 . .
C63 C62 C49 119.9(15) . .
C63 C62 C50 118.6(17) . .
C49 C62 C50 120.1(18) . .
C60 C54 C49 121.8(19) . .
C60 C54 H54 119.1 . .
C49 C54 H54 119.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O9 2.294(6) .
Th1 O9 2.294(6) 5_666
Th1 O2 2.402(8) .
Th1 O2 2.402(8) 2_656
Th1 O10 2.480(6) 6_564
Th1 O10 2.480(6) 5_667
Th1 O4 2.489(7) 1_556
Th1 O4 2.489(7) 2_655
Th1 O3 2.947(8) 2_655
Th1 O3 2.947(8) 1_556
Th1 C48 3.075(12) 2_655
Th1 C48 3.075(12) 1_556
O1 C1 1.245(14) .
O1 Th2 2.514(7) .
C1 O2 1.257(14) .
C1 C2 1.500(16) .
N1 C34 1.378(15) .
N1 C31 1.389(15) .
Th2 O9 2.227(10) .
Th2 O6 2.416(9) 4_545
Th2 O6 2.416(9) 7_565
Th2 O3 2.485(8) 1_556
Th2 O3 2.485(8) 6_566
Th2 O11 2.498(11) .
Th2 O1 2.514(7) 6_565
Th2 O13 2.57(2) .
Th2 Th1 4.0280(6) 5_666
C2 C3 1.341(17) .
C2 C5 1.379(18) .
N2 C12 1.374(16) .
N2 C9 1.406(16) .
Th3 O12 2.336(14) .
Th3 O14 2.346(16) .
Th3 O5 2.363(8) 4_545
Th3 O5 2.363(8) 7_565
Th3 O7 2.510(10) 4_546
Th3 O7 2.510(10) 7_566
Th3 O8 2.535(10) 7_566
Th3 O8 2.535(10) 4_546
Th3 O15 2.615(13) .
Th3 C20 2.862(15) 7_566
Th3 C20 2.862(15) 4_546
O3 C48 1.255(14) .
O3 Th2 2.485(8) 1_554
O3 Th1 2.947(8) 1_554
C3 C4 1.416(17) .
C3 H3 0.9500 .
N3 C21 1.362(15) .
N3 C24 1.368(15) .
O4 C48 1.260(14) .
O4 Th1 2.489(7) 1_554
C4 C7 1.322(18) .
C4 H4 0.9500 .
N4 C29 1.356(15) .
N4 C26 1.382(15) .
O5 C41 1.280(15) .
O5 Th3 2.363(8) 7_565
N5 C52 1.43(4) .
N5 C64 1.43(4) .
N5 C53 1.50(4) .
C5 C6 1.415(19) .
C5 H5 0.9500 .
C6 C7 1.39(2) .
C6 H6 0.9500 .
O6 C41 1.257(15) .
O6 Th2 2.416(9) 7_565
C8 C9 1.357(18) .
C8 C34 1.386(17) .
C8 C7 1.530(17) .
O8 C20 1.229(18) .
O8 Th3 2.535(10) 7_566
O7 C20 1.274(18) .
O7 Th3 2.510(10) 7_566
O9 Th1 2.294(6) 5_666
C9 C10 1.450(18) .
C10 C11 1.315(19) .
C10 H10 0.9500 .
O10 C55 1.281(10) .
O10 Th1 2.480(6) 5_667
C11 C12 1.502(19) .
C11 H11 0.9500 .
O11 C63 1.21(2) .
O12 C63 1.25(2) .
C12 C13 1.334(18) .
C13 C21 1.410(18) .
C13 C14 1.481(19) .
O13 C52 1.39(4) .
C15 C14 1.35(2) .
C15 C16 1.43(2) .
C15 H15 0.9500 .
C14 C19 1.32(2) .
O14 H14A 1.3079 .
O14 H14B 1.3131 .
C18 C17 1.33(2) .
C18 C19 1.40(2) .
C18 H18 0.9500 .
C17 C16 1.37(2) .
C17 C20 1.49(2) .
C16 H16 0.9500 .
C19 H19 0.9500 .
C20 Th3 2.862(14) 7_566
C21 C22 1.407(18) .
C23 C22 1.394(19) .
C23 C24 1.447(18) .
C23 H23 0.9500 .
C22 H22 0.9500 .
C24 C25 1.406(17) .
C25 C26 1.367(17) .
C25 C35 1.513(17) .
C26 C27 1.425(18) .
C28 C27 1.335(18) .
C28 C29 1.433(17) .
C28 H28 0.9500 .
C27 H27 0.9500 .
C29 C30 1.420(17) .
C30 C31 1.366(16) .
C30 C42 1.519(17) .
C31 C32 1.452(17) .
C32 C33 1.343(17) .
C32 H32 0.9500 .
C33 C34 1.435(18) .
C33 H33 0.9500 .
C35 C36 1.360(19) .
C35 C40 1.375(19) .
C36 C37 1.404(18) .
C36 H36 0.9500 .
C37 C38 1.385(17) .
C37 H37 0.9500 .
C38 C39 1.377(17) .
C38 C41 1.453(17) .
C39 C40 1.389(18) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C42 C43 1.348(18) .
C42 C47 1.379(17) .
C43 C44 1.405(18) .
C43 H43 0.9500 .
C44 C45 1.368(17) .
C44 H44 0.9500 .
C45 C46 1.377(17) .
C45 C48 1.525(17) .
C46 C47 1.377(16) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 Th1 3.075(12) 1_554
C52 H52 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C55 O10 1.281(10) 6_565
C55 C56 1.47(2) .
C56 C57 1.383(14) 6_565
C56 C57 1.383(14) .
C57 C58 1.389(16) .
C57 H57 0.9500 .
C58 C59 1.378(15) .
C58 H58 0.9500 .
C59 C58 1.378(15) 6_565
C59 C60 1.49(2) .
C63 C62 1.43(2) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
C65 N6 1.433(9) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 N6 1.436(9) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
N6 C51 1.322(9) .
C51 O15 1.220(11) .
C51 H51 0.9500 .
C49 C62 1.432(10) .
C49 C54 1.442(10) .
C49 H49 0.9500 .
C50 C62 1.436(10) .
C50 C61 1.439(10) .
C50 H50 0.9500 .
C60 C61 1.438(10) .
C60 C54 1.439(10) .
C61 H61 0.9500 .
C54 H54 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Th2 O1 C1 O2 3.2(17) . .
Th2 O1 C1 C2 -177.3(7) . .
O1 C1 O2 Th1 45.2(17) . .
C2 C1 O2 Th1 -134.4(9) . .
O1 C1 C2 C3 10.0(18) . .
O2 C1 C2 C3 -170.4(12) . .
O1 C1 C2 C5 -174.4(12) . .
O2 C1 C2 C5 5.2(17) . .
C5 C2 C3 C4 -2(2) . .
C1 C2 C3 C4 173.3(12) . .
C2 C3 C4 C7 -2(2) . .
C3 C2 C5 C6 2(2) . .
C1 C2 C5 C6 -173.9(14) . .
C2 C5 C6 C7 2(3) . .
C3 C4 C7 C6 7(2) . .
C3 C4 C7 C8 -171.2(12) . .
C5 C6 C7 C4 -7(3) . .
C5 C6 C7 C8 171.2(14) . .
C9 C8 C7 C4 94.9(17) . .
C34 C8 C7 C4 -91.7(18) . .
C9 C8 C7 C6 -83.1(19) . .
C34 C8 C7 C6 90.3(17) . .
C34 C8 C9 N2 3(3) . .
C7 C8 C9 N2 175.4(14) . .
C34 C8 C9 C10 -175.8(16) . .
C7 C8 C9 C10 -3(2) . .
C12 N2 C9 C8 -173.9(16) . .
C12 N2 C9 C10 5.0(18) . .
C8 C9 C10 C11 175.2(17) . .
N2 C9 C10 C11 -4(2) . .
C9 C10 C11 C12 1(2) . .
C9 N2 C12 C13 174.8(18) . .
C9 N2 C12 C11 -4.2(18) . .
C10 C11 C12 C13 -177.2(19) . .
C10 C11 C12 N2 2(2) . .
N2 C12 C13 C21 5(3) . .
C11 C12 C13 C21 -175.7(17) . .
N2 C12 C13 C14 -175.3(16) . .
C11 C12 C13 C14 4(3) . .
C16 C15 C14 C19 -3(3) . .
C16 C15 C14 C13 178.9(16) . .
C12 C13 C14 C19 -93(2) . .
C21 C13 C14 C19 87(2) . .
C12 C13 C14 C15 85(2) . .
C21 C13 C14 C15 -96(2) . .
C19 C18 C17 C16 -2(3) . .
C19 C18 C17 C20 177.4(16) . .
C18 C17 C16 C15 3(3) . .
C20 C17 C16 C15 -176.7(16) . .
C14 C15 C16 C17 0(3) . .
C15 C14 C19 C18 4(3) . .
C13 C14 C19 C18 -178.0(17) . .
C17 C18 C19 C14 -1(3) . .
Th3 O8 C20 O7 14.8(16) 7_566 .
Th3 O8 C20 C17 -163.8(12) 7_566 .
Th3 O7 C20 O8 -15.0(16) 7_566 .
Th3 O7 C20 C17 163.7(12) 7_566 .
C18 C17 C20 O8 6(2) . .
C16 C17 C20 O8 -174.3(16) . .
C18 C17 C20 O7 -172.8(16) . .
C16 C17 C20 O7 7(2) . .
C18 C17 C20 Th3 -87(6) . 7_566
C16 C17 C20 Th3 93(5) . 7_566
C24 N3 C21 C22 -4.9(19) . .
C24 N3 C21 C13 175.6(16) . .
C12 C13 C21 N3 1(3) . .
C14 C13 C21 N3 -178.4(15) . .
C12 C13 C21 C22 -178.6(18) . .
C14 C13 C21 C22 2(3) . .
C24 C23 C22 C21 -2(2) . .
N3 C21 C22 C23 5(2) . .
C13 C21 C22 C23 -175.8(16) . .
C21 N3 C24 C25 179.2(15) . .
C21 N3 C24 C23 3.3(18) . .
C22 C23 C24 N3 0(2) . .
C22 C23 C24 C25 -176.5(15) . .
N3 C24 C25 C26 -8(3) . .
C23 C24 C25 C26 167.4(17) . .
N3 C24 C25 C35 171.8(14) . .
C23 C24 C25 C35 -13(2) . .
C24 C25 C26 N4 2(3) . .
C35 C25 C26 N4 -178.1(14) . .
C24 C25 C26 C27 -173.1(16) . .
C35 C25 C26 C27 7(3) . .
C29 N4 C26 C25 -176.6(16) . .
C29 N4 C26 C27 -1.0(19) . .
C29 C28 C27 C26 1(2) . .
C25 C26 C27 C28 175.4(17) . .
N4 C26 C27 C28 0(2) . .
C26 N4 C29 C30 177.8(15) . .
C26 N4 C29 C28 1.7(18) . .
C27 C28 C29 N4 -2(2) . .
C27 C28 C29 C30 -177.9(16) . .
N4 C29 C30 C31 9(3) . .
C28 C29 C30 C31 -175.6(16) . .
N4 C29 C30 C42 -173.3(14) . .
C28 C29 C30 C42 2(2) . .
C29 C30 C31 N1 -4(2) . .
C42 C30 C31 N1 178.5(13) . .
C29 C30 C31 C32 175.6(15) . .
C42 C30 C31 C32 -2(2) . .
C34 N1 C31 C30 180.0(14) . .
C34 N1 C31 C32 0.5(16) . .
C30 C31 C32 C33 -178.3(15) . .
N1 C31 C32 C33 1.2(18) . .
C31 C32 C33 C34 -2.3(18) . .
C31 N1 C34 C8 -178.4(14) . .
C31 N1 C34 C33 -1.9(16) . .
C9 C8 C34 N1 -7(3) . .
C7 C8 C34 N1 -179.9(13) . .
C9 C8 C34 C33 176.7(16) . .
C7 C8 C34 C33 4(2) . .
C32 C33 C34 N1 2.8(19) . .
C32 C33 C34 C8 179.1(15) . .
C26 C25 C35 C36 116.3(17) . .
C24 C25 C35 C36 -63.5(19) . .
C26 C25 C35 C40 -67(2) . .
C24 C25 C35 C40 113.2(16) . .
C40 C35 C36 C37 2(2) . .
C25 C35 C36 C37 178.8(13) . .
C35 C36 C37 C38 -1(2) . .
C36 C37 C38 C39 -1(2) . .
C36 C37 C38 C41 -177.4(13) . .
C37 C38 C39 C40 1(2) . .
C41 C38 C39 C40 178.1(13) . .
C36 C35 C40 C39 -1(2) . .
C25 C35 C40 C39 -177.9(13) . .
C38 C39 C40 C35 -1(2) . .
Th2 O6 C41 O5 -73(2) 7_565 .
Th2 O6 C41 C38 114.0(18) 7_565 .
Th3 O5 C41 O6 9(3) 7_565 .
Th3 O5 C41 C38 -177.0(12) 7_565 .
C39 C38 C41 O6 -172.4(13) . .
C37 C38 C41 O6 4(2) . .
C39 C38 C41 O5 14(2) . .
C37 C38 C41 O5 -169.3(13) . .
C31 C30 C42 C43 -107.7(16) . .
C29 C30 C42 C43 74.4(18) . .
C31 C30 C42 C47 70.7(17) . .
C29 C30 C42 C47 -107.2(15) . .
C47 C42 C43 C44 -1(2) . .
C30 C42 C43 C44 177.6(12) . .
C42 C43 C44 C45 -1(2) . .
C43 C44 C45 C46 3(2) . .
C43 C44 C45 C48 -177.7(12) . .
C44 C45 C46 C47 -3.4(18) . .
C48 C45 C46 C47 177.5(11) . .
C45 C46 C47 C42 1.5(18) . .
C43 C42 C47 C46 0.7(19) . .
C30 C42 C47 C46 -177.7(11) . .
Th1 O3 C48 O4 3.1(11) 1_554 .
Th1 O3 C48 C45 -176.1(10) 1_554 .
Th1 O4 C48 O3 -3.8(13) 1_554 .
Th1 O4 C48 C45 175.4(8) 1_554 .
C44 C45 C48 O3 -179.6(11) . .
C46 C45 C48 O3 -0.4(17) . .
C44 C45 C48 O4 1.2(17) . .
C46 C45 C48 O4 -179.6(11) . .
C44 C45 C48 Th1 21(5) . 1_554
C46 C45 C48 Th1 -160(4) . 1_554
Th2 O13 C52 N5 180.000(3) . .
C64 N5 C52 O13 0.000(4) . .
C53 N5 C52 O13 180.000(3) . .
Th1 O10 C55 O10 16(2) 5_667 6_565
Th1 O10 C55 C56 -167.6(10) 5_667 .
O10 C55 C56 C57 -176.8(15) . 6_565
O10 C55 C56 C57 0(3) 6_565 6_565
O10 C55 C56 C57 0(3) . .
O10 C55 C56 C57 176.8(15) 6_565 .
C57 C56 C57 C58 -3(3) 6_565 .
C55 C56 C57 C58 179.4(15) . .
C56 C57 C58 C59 1(3) . .
C57 C58 C59 C58 1(3) . 6_565
C57 C58 C59 C60 -176.0(17) . .
Th2 O11 C63 O12 0.000(7) . .
Th2 O11 C63 C62 -177.3(17) . .
C65 N6 C51 O15 -6(3) . .
C66 N6 C51 O15 169(3) . .
N6 C51 O15 Th3 168(4) . .
C58 C59 C60 C61 -130(3) 6_565 .
C58 C59 C60 C61 48(4) . .
C58 C59 C60 C54 42(4) 6_565 .
C58 C59 C60 C54 -141(3) . .
C54 C60 C61 C50 12(5) . .
C59 C60 C61 C50 -176(3) . .
C62 C50 C61 C60 -16(5) . .
O11 C63 C62 C49 38(4) . .
O12 C63 C62 C49 -139(2) . .
O11 C63 C62 C50 -129(2) . .
O12 C63 C62 C50 54(3) . .
C54 C49 C62 C63 179(2) . .
C54 C49 C62 C50 -15(5) . .
C61 C50 C62 C63 -176(3) . .
C61 C50 C62 C49 17(5) . .
C61 C60 C54 C49 -11(5) . .
C59 C60 C54 C49 178(2) . .
C62 C49 C54 C60 12(4) . .
