#------------------------------------------------------------------------------
#$Date: 2021-10-29 01:31:16 +0300 (Fri, 29 Oct 2021) $
#$Revision: 270108 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/50/1565059.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_1565059
loop_
_publ_author_name
'Li, Zi-Jian'
'Lei, Min'
'Bao, Hong-liang'
'Yu, Ju'
'Lu, Huangjie'
'Li, Yongxin'
'Zhang, Zhi-Hui'
'Guo, Xiaofeng'
'Qian, Yuan'
'He, Mingyang'
'Wang, Jian-Qiang'
'Liu, Wei'
'Lin, Jian'
_publ_section_title
;
 A Cationic Thorium-Organic Framework with Triple
 Single-Crystal-to-Single-Crystal Transformation Peculiarities for
 Ultrasensitive Anion Recognition
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03709A
_journal_year                    2021
_chemical_formula_moiety         'C79 H49 N2 O19 Th3'
_chemical_formula_sum            'C79 H49 N2 O19 Th3'
_chemical_formula_weight         2026.32
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-10 deposited with the CCDC.	2021-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.728(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.013(2)
_cell_length_b                   25.8483(14)
_cell_length_c                   26.0312(14)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.357
_cell_measurement_theta_min      2.303
_cell_volume                     24300(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0880
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            156728
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         1.910
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.707
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1125 before and 0.0836 after correction. The Ratio of minimum to maximum transmission is 0.6827. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       block
_exptl_crystal_F_000             7672
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.523
_refine_diff_density_min         -2.552
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     940
_refine_ls_number_reflns         28710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0620P)²+55.9687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19110
_reflns_number_total             28710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc03709a2.cif
_cod_data_source_block           Th-SINAP-201_sq
_cod_database_code               1565059
_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_max   0.665
_shelx_estimated_absorpt_t_min   0.588
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C79(H79), C76(H76), C74(H74), C68(H68), C77(H77), C73(H73), C71(H71),
 C70(H70), C58(H58), C32(H32), C67(H67), C31(H31), C37(H37), C35(H35), C57(H57),
  C61(H61), C24(H24), C55(H55), C13(H13), C12(H12), C7(H7), C38(H38), C9(H9),
 C22(H22), C60(H60), C54(H54), C28(H28), C10(H10), C3(H3), C34(H34), C25(H25),
 C6(H6), C29(H29), C63(H63), C16(H16), C15(H15), C21(H21), C49(H49), C46(H46),
 C45(H45), C64(H64), C51(H51), C4(H4), C19(H19), C48(H48), C18(H18), C42(H42),
 C43(H43), C52(H52)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.33978(2) 0.5000 0.42087(2) 0.02951(8) Uani 1 2 d S T P . .
Th2 Th 0.24819(2) 0.42052(2) 0.31697(2) 0.03364(7) Uani 1 1 d . . . . .
Th3 Th 0.28903(2) 0.42317(2) 0.48940(2) 0.03330(7) Uani 1 1 d . . . . .
Th4 Th 0.19516(2) 0.5000 0.38699(2) 0.03535(9) Uani 1 2 d S T P . .
O18 O 0.25547(14) 0.5000 0.4694(2) 0.0348(13) Uani 1 2 d S T P . .
O19 O 0.28076(14) 0.5000 0.3145(2) 0.0340(13) Uani 1 2 d S T P . .
O20 O 0.21572(15) 0.5000 0.3131(2) 0.0376(14) Uani 1 2 d S T P . .
O2 O 0.38072(11) 0.43576(19) 0.49302(18) 0.0488(12) Uani 1 1 d . . . . .
O17 O 0.22949(11) 0.41821(16) 0.39319(17) 0.0369(10) Uani 1 1 d . . . . .
O12 O 0.34908(12) 0.44010(19) 1.35711(18) 0.0501(12) Uani 1 1 d . . . . .
O13 O 0.28039(14) 0.33231(18) 0.4528(2) 0.0561(13) Uani 1 1 d . . . . .
O5 O 0.72683(13) 0.14439(18) 1.22968(18) 0.0480(11) Uani 1 1 d . . . . .
O1 O 0.35229(11) 0.38966(19) 0.53035(19) 0.0515(12) Uani 1 1 d . . . . .
O14 O 0.25870(14) 0.33163(19) 0.3540(2) 0.0588(13) Uani 1 1 d . . . . .
O7 O 0.31889(13) 0.4398(2) 0.59817(19) 0.0569(13) Uani 1 1 d . . . . .
O6 O 0.72363(13) 0.06163(19) 1.20752(19) 0.0535(12) Uani 1 1 d . . . . .
O22 O 0.12853(18) 0.5000 0.3702(3) 0.077(3) Uani 1 2 d S T P . .
O3 O 0.68888(12) 0.0588(2) 0.4548(2) 0.0586(14) Uani 1 1 d . . . . .
O4 O 0.74152(12) 0.1022(2) 0.51222(19) 0.0548(13) Uani 1 1 d . . . . .
O8 O 0.30989(18) 0.3564(3) 0.5794(2) 0.0837(18) Uani 1 1 d . . . . .
C1 C 0.3817(2) 0.4035(3) 0.5293(3) 0.0509(19) Uani 1 1 d . . . . .
O11 O 0.29856(12) 0.39386(19) 1.30006(19) 0.0507(12) Uani 1 1 d . . . . .
C79 C 0.2682(2) 0.3108(4) 0.4028(4) 0.075(3) Uani 1 1 d . . . . .
H79 H 0.2661 0.2742 0.4023 0.090 Uiso 1 1 calc R . . . .
C2 C 0.41552(16) 0.3739(3) 0.5673(3) 0.0472(17) Uani 1 1 d . . . . .
C75 C 0.34342(17) 0.3995(3) 1.2711(3) 0.0411(15) Uani 1 1 d . . . . .
C76 C 0.32451(19) 0.3667(3) 1.2237(3) 0.0496(17) Uani 1 1 d . . . . .
H76 H 0.3024 0.3505 1.2173 0.060 Uiso 1 1 calc R . . . .
C72 C 0.36938(18) 0.3800(3) 1.1939(3) 0.0460(17) Uani 1 1 d . . . . .
C65 C 0.65533(17) 0.0938(3) 1.2730(3) 0.0514(18) Uani 1 1 d . . . . .
C39 C 0.71894(19) 0.1093(3) 1.1919(3) 0.0481(17) Uani 1 1 d . . . . .
C74 C 0.37577(18) 0.4228(3) 1.2809(3) 0.0483(17) Uani 1 1 d . . . . .
H74 H 0.3890 0.4453 1.3141 0.058 Uiso 1 1 calc R . . . .
N2 N 0.42729(15) 0.3102(3) 1.0493(2) 0.064(2) Uani 1 1 d . . . . .
C26 C 0.7096(2) 0.0872(3) 0.4991(3) 0.060(2) Uani 1 1 d . . . . .
C62 C 0.61949(17) 0.1215(3) 1.2344(3) 0.0521(19) Uani 1 1 d . . . . .
C68 C 0.42271(17) 0.3598(3) 1.1784(3) 0.0452(16) Uani 1 1 d . . . . .
H68 H 0.4392 0.3654 1.2198 0.054 Uiso 1 1 calc R . . . .
C77 C 0.33729(17) 0.3567(3) 1.1849(3) 0.0481(17) Uani 1 1 d . . . . .
H77 H 0.3240 0.3339 1.1521 0.058 Uiso 1 1 calc R . . . .
C73 C 0.38894(17) 0.4135(3) 1.2422(3) 0.0458(16) Uani 1 1 d . . . . .
H73 H 0.4110 0.4297 1.2487 0.055 Uiso 1 1 calc R . . . .
C71 C 0.37579(17) 0.3419(3) 1.0586(3) 0.0455(17) Uani 1 1 d . . . . .
H71 H 0.3597 0.3375 1.0168 0.055 Uiso 1 1 calc R . . . .
C69 C 0.38459(17) 0.3673(3) 1.1541(3) 0.0420(15) Uani 1 1 d . . . . .
C70 C 0.36155(18) 0.3583(3) 1.0942(3) 0.0474(17) Uani 1 1 d . . . . .
H70 H 0.3356 0.3633 1.0767 0.057 Uiso 1 1 calc R . . . .
C36 C 0.70454(19) 0.1228(3) 1.1285(3) 0.0489(17) Uani 1 1 d . . . . .
C66 C 0.41330(17) 0.3321(3) 1.0843(3) 0.0444(17) Uani 1 1 d . . . . .
C58 C 0.46269(17) 0.2424(3) 1.1196(3) 0.057(2) Uani 1 1 d . . . . .
H58 H 0.4447 0.2415 1.1315 0.068 Uiso 1 1 calc R . . . .
C32 C 0.62736(18) 0.2238(3) 0.8635(3) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.6142 0.2554 0.8493 0.066 Uiso 1 1 calc R . . . .
C67 C 0.43629(18) 0.3445(3) 1.1434(3) 0.0496(18) Uani 1 1 d . . . . .
H67 H 0.4623 0.3424 1.1603 0.060 Uiso 1 1 calc R . . . .
C31 C 0.64250(18) 0.2088(3) 0.9230(3) 0.0512(18) Uani 1 1 d . . . . .
H31 H 0.6392 0.2306 0.9492 0.061 Uiso 1 1 calc R . . . .
C23 C 0.69494(19) 0.1054(3) 0.5377(3) 0.056(2) Uani 1 1 d . . . . .
N1 N 0.61605(19) 0.2045(3) 0.7644(2) 0.095(3) Uani 1 1 d . . . . .
C8 C 0.51703(17) 0.2913(3) 0.6741(3) 0.0456(16) Uani 1 1 d . . . . .
C53 C 0.45747(18) 0.2758(3) 1.0751(3) 0.060(2) Uani 1 1 d . . . . .
C59 C 0.55399(19) 0.1790(3) 1.1658(3) 0.060(2) Uani 1 1 d . . . . .
C50 C 0.4114(2) 0.3254(4) 0.9881(3) 0.079(3) Uani 1 1 d . . . . .
C37 C 0.7000(2) 0.1736(3) 1.1110(3) 0.068(2) Uani 1 1 d . . . . .
H37 H 0.7060 0.1999 1.1400 0.082 Uiso 1 1 calc R . . . .
C35 C 0.6954(3) 0.0845(3) 1.0860(3) 0.078(3) Uani 1 1 d . . . . .
H35 H 0.6983 0.0492 1.0976 0.093 Uiso 1 1 calc R . . . .
C40 C 0.3199(2) 0.3936(5) 0.6158(4) 0.084(3) Uani 1 1 d . . . . .
C11 C 0.5835(2) 0.2355(4) 0.7357(3) 0.074(3) Uani 1 1 d . . . . .
C30 C 0.6620(2) 0.1636(3) 0.9452(3) 0.065(2) Uani 1 1 d . . . . .
C57 C 0.49285(17) 0.2103(3) 1.1477(3) 0.0540(19) Uani 1 1 d . . . . .
H57 H 0.4952 0.1876 1.1781 0.065 Uiso 1 1 calc R . . . .
C61 C 0.61643(19) 0.1579(3) 1.1946(4) 0.069(2) Uani 1 1 d . . . . .
H61 H 0.6371 0.1644 1.1901 0.083 Uiso 1 1 calc R . . . .
C33 C 0.6770(2) 0.1491(3) 1.0087(3) 0.059(2) Uani 1 1 d . . . . .
C56 C 0.51985(18) 0.2106(3) 1.1324(3) 0.063(2) Uani 1 1 d . . . . .
C24 C 0.7161(2) 0.1384(4) 0.5852(3) 0.075(3) Uani 1 1 d . . . . .
H24 H 0.7395 0.1500 0.5923 0.090 Uiso 1 1 calc R . . . .
C5 C 0.48261(17) 0.3211(3) 0.6389(3) 0.0495(17) Uani 1 1 d . . . . .
C27 C 0.6322(2) 0.1905(4) 0.8249(3) 0.078(3) Uani 1 1 d . . . . .
C55 C 0.5137(2) 0.2423(4) 1.0857(4) 0.100(4) Uani 1 1 d . . . . .
H55 H 0.5312 0.2423 1.0728 0.121 Uiso 1 1 calc R . . . .
C13 C 0.5206(2) 0.2501(3) 0.7099(3) 0.062(2) Uani 1 1 d . . . . .
H13 H 0.5002 0.2410 0.7143 0.074 Uiso 1 1 calc R . . . .
C12 C 0.5528(2) 0.2210(3) 0.7400(3) 0.067(2) Uani 1 1 d . . . . .
H12 H 0.5540 0.1919 0.7632 0.081 Uiso 1 1 calc R . . . .
C7 C 0.4183(2) 0.3396(4) 0.6086(4) 0.089(3) Uani 1 1 d . . . . .
H7 H 0.3975 0.3327 0.6127 0.107 Uiso 1 1 calc R . . . .
C38 C 0.6869(2) 0.1877(3) 1.0519(3) 0.070(2) Uani 1 1 d . . . . .
H38 H 0.6847 0.2232 1.0410 0.084 Uiso 1 1 calc R . . . .
C9 C 0.54875(18) 0.3055(3) 0.6716(3) 0.057(2) Uani 1 1 d . . . . .
H9 H 0.5476 0.3344 0.6482 0.069 Uiso 1 1 calc R . . . .
C22 C 0.6620(2) 0.0883(4) 0.5284(4) 0.092(3) Uani 1 1 d . . . . .
H22 H 0.6474 0.0657 0.4959 0.110 Uiso 1 1 calc R . . . .
C60 C 0.5843(2) 0.1859(4) 1.1602(4) 0.079(3) Uani 1 1 d . . . . .
H60 H 0.5832 0.2104 1.1322 0.095 Uiso 1 1 calc R . . . .
C20 C 0.6698(3) 0.1366(4) 0.6133(3) 0.083(3) Uani 1 1 d . . . . .
C14 C 0.6308(2) 0.1872(4) 0.7288(3) 0.088(3) Uani 1 1 d . . . . .
C41 C 0.3353(3) 0.3826(4) 0.6831(5) 0.085(3) Uani 1 1 d . . . . .
C54 C 0.4829(2) 0.2743(4) 1.0568(3) 0.083(3) Uani 1 1 d . . . . .
H54 H 0.4794 0.2952 1.0243 0.099 Uiso 1 1 calc R . . . .
C28 C 0.6528(3) 0.1478(4) 0.8477(3) 0.109(4) Uani 1 1 d . . . . .
H28 H 0.6572 0.1263 0.8223 0.131 Uiso 1 1 calc R . . . .
C17 C 0.6556(2) 0.1533(4) 0.6534(3) 0.087(3) Uani 1 1 d . . . . .
C10 C 0.58120(19) 0.2781(3) 0.7026(3) 0.062(2) Uani 1 1 d . . . . .
H10 H 0.6023 0.2888 0.7010 0.075 Uiso 1 1 calc R . . . .
C3 C 0.4455(2) 0.3818(5) 0.5609(5) 0.133(5) Uani 1 1 d . . . . .
H3 H 0.4443 0.4070 0.5334 0.160 Uiso 1 1 calc R . . . .
C34 C 0.6820(3) 0.0974(3) 1.0262(3) 0.078(3) Uani 1 1 d . . . . .
H34 H 0.6762 0.0708 0.9975 0.093 Uiso 1 1 calc R . . . .
C25 C 0.7037(3) 0.1544(4) 0.6220(4) 0.078(3) Uani 1 1 d . . . . .
H25 H 0.7181 0.1778 0.6536 0.093 Uiso 1 1 calc R . . . .
C6 C 0.4522(2) 0.3142(4) 0.6456(5) 0.101(4) Uani 1 1 d . . . . .
H6 H 0.4543 0.2917 0.6760 0.121 Uiso 1 1 calc R . . . .
C29 C 0.6682(3) 0.1335(4) 0.9084(3) 0.095(4) Uani 1 1 d . . . . .
H29 H 0.6828 0.1031 0.9233 0.114 Uiso 1 1 calc R . . . .
C63 C 0.5884(3) 0.1106(5) 1.2368(5) 0.126(5) Uani 1 1 d . . . . .
H63 H 0.5894 0.0836 1.2623 0.152 Uiso 1 1 calc R . . . .
C16 C 0.6193(3) 0.1509(4) 0.6354(4) 0.094(3) Uani 1 1 d . . . . .
H16 H 0.6020 0.1386 0.5965 0.113 Uiso 1 1 calc R . . . .
C47 C 0.3808(3) 0.3475(6) 0.8673(4) 0.128(6) Uani 1 1 d . . . . .
C15 C 0.6070(3) 0.1662(4) 0.6738(4) 0.101(4) Uani 1 1 d . . . . .
H15 H 0.5817 0.1620 0.6616 0.122 Uiso 1 1 calc R . . . .
C21 C 0.6492(3) 0.1037(5) 0.5668(4) 0.110(4) Uani 1 1 d . . . . .
H21 H 0.6262 0.0912 0.5602 0.132 Uiso 1 1 calc R . . . .
C44 C 0.3637(4) 0.3605(7) 0.8017(5) 0.147(6) Uani 1 1 d . . . . .
C49 C 0.3957(3) 0.2875(5) 0.9440(4) 0.130(5) Uani 1 1 d . . . . .
H49 H 0.3960 0.2529 0.9564 0.156 Uiso 1 1 calc R . . . .
C46 C 0.3513(4) 0.4208(6) 0.7176(5) 0.175(8) Uani 1 1 d . . . . .
H46 H 0.3551 0.4540 0.7060 0.210 Uiso 1 1 calc R . . . .
C45 C 0.3634(5) 0.4034(6) 0.7813(5) 0.180(8) Uani 1 1 d . . . . .
H45 H 0.3721 0.4306 0.8099 0.216 Uiso 1 1 calc R . . . .
C64 C 0.5552(3) 0.1379(5) 1.2031(5) 0.126(5) Uani 1 1 d . . . . .
H64 H 0.5339 0.1291 1.2050 0.152 Uiso 1 1 calc R . . . .
C51 C 0.4120(3) 0.3765(5) 0.9731(4) 0.121(5) Uani 1 1 d . . . . .
H51 H 0.4220 0.4021 1.0036 0.146 Uiso 1 1 calc R . . . .
C4 C 0.4776(2) 0.3533(5) 0.5939(5) 0.134(6) Uani 1 1 d . . . . .
H4 H 0.4967 0.3563 0.5849 0.161 Uiso 1 1 calc R . . . .
C19 C 0.6665(3) 0.1889(6) 0.7467(4) 0.155(7) Uani 1 1 d . . . . .
H19 H 0.6835 0.2024 0.7851 0.186 Uiso 1 1 calc R . . . .
C48 C 0.3800(4) 0.2968(6) 0.8841(4) 0.169(8) Uani 1 1 d . . . . .
H48 H 0.3690 0.2698 0.8554 0.203 Uiso 1 1 calc R . . . .
C18 C 0.6793(3) 0.1717(6) 0.7108(4) 0.160(7) Uani 1 1 d . . . . .
H18 H 0.7051 0.1724 0.7257 0.192 Uiso 1 1 calc R . . . .
C42 C 0.3301(5) 0.3321(6) 0.6950(5) 0.184(7) Uani 1 1 d . . . . .
H42 H 0.3165 0.3071 0.6649 0.221 Uiso 1 1 calc R . . . .
C43 C 0.3482(6) 0.3214(6) 0.7599(6) 0.233(11) Uani 1 1 d . . . . .
H43 H 0.3490 0.2869 0.7730 0.279 Uiso 1 1 calc R . . . .
O16 O 0.29696(10) 0.43846(16) 0.40928(15) 0.0337(9) Uani 1 1 d . . . . .
C52 C 0.3981(4) 0.3910(7) 0.9143(5) 0.174(7) Uani 1 1 d . . . . .
H52 H 0.3991 0.4258 0.9034 0.209 Uiso 1 1 calc R . . . .
O15 O 0.32893(14) 0.5000 0.5089(2) 0.0321(12) Uani 1 2 d S T P . .
O9 O 0.65336(11) 0.0586(2) 1.3066(2) 0.0571(13) Uani 1 1 d . . . . .
O10 O 0.68179(12) 0.1025(2) 1.2667(2) 0.0542(13) Uani 1 1 d . . . . .
O21 O 0.40962(18) 0.5000 0.4421(3) 0.081(3) Uani 1 2 d S T P . .
C78 C 0.32928(19) 0.4121(3) 1.3119(3) 0.0481(17) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
Th3 Th1 Th2 59.137(6) . . ?
Th3 Th1 Th2 90.513(8) 6_565 . ?
Th3 Th1 Th3 60.459(8) 6_565 . ?
O19 Th1 Th2 37.86(6) . . ?
O19 Th1 Th3 92.30(9) . . ?
O19 Th1 Th3 92.30(9) . 6_565 ?
O19 Th1 O21 124.22(19) . . ?
O2 Th1 Th2 103.27(12) . . ?
O2 Th1 Th2 159.36(10) 6_565 . ?
O2 Th1 Th3 68.92(10) 6_565 6_565 ?
O2 Th1 Th3 109.04(10) . 6_565 ?
O2 Th1 Th3 68.92(10) . . ?
O2 Th1 Th3 109.04(10) 6_565 . ?
O2 Th1 O19 137.05(11) 6_565 . ?
O2 Th1 O19 137.05(11) . . ?
O2 Th1 O2 85.9(2) . 6_565 ?
O2 Th1 O12 131.32(15) 6_565 1_554 ?
O2 Th1 O12 78.28(15) 6_565 6_564 ?
O2 Th1 O12 131.32(15) . 6_564 ?
O2 Th1 O12 78.28(15) . 1_554 ?
O2 Th1 O15 71.82(12) 6_565 . ?
O2 Th1 O15 71.82(12) . . ?
O2 Th1 O21 64.93(15) 6_565 . ?
O2 Th1 O21 64.93(15) . . ?
O12 Th1 Th2 69.17(10) 1_554 . ?
O12 Th1 Th2 107.55(10) 6_564 . ?
O12 Th1 Th3 107.42(12) 6_564 6_565 ?
O12 Th1 Th3 159.64(10) 6_564 . ?
O12 Th1 Th3 107.42(12) 1_554 . ?
O12 Th1 Th3 159.64(10) 1_554 6_565 ?
O12 Th1 O19 70.96(13) 1_554 . ?
O12 Th1 O19 70.96(13) 6_564 . ?
O12 Th1 O12 78.7(2) 1_554 6_564 ?
O12 Th1 O15 140.65(12) 6_564 . ?
O12 Th1 O15 140.65(12) 1_554 . ?
O12 Th1 O21 66.64(15) 6_564 . ?
O12 Th1 O21 66.64(15) 1_554 . ?
O16 Th1 Th2 81.23(10) 6_565 . ?
O16 Th1 Th2 29.71(8) . . ?
O16 Th1 Th3 80.82(10) 6_565 . ?
O16 Th1 Th3 80.82(9) . 6_565 ?
O16 Th1 Th3 31.23(8) 6_565 6_565 ?
O16 Th1 Th3 31.23(8) . . ?
O16 Th1 O19 66.78(11) . . ?
O16 Th1 O19 66.78(11) 6_565 . ?
O16 Th1 O2 80.03(15) . . ?
O16 Th1 O2 80.04(15) 6_565 6_565 ?
O16 Th1 O2 140.17(13) 6_565 . ?
O16 Th1 O2 140.17(13) . 6_565 ?
O16 Th1 O12 137.25(13) 6_565 1_554 ?
O16 Th1 O12 81.88(15) . 1_554 ?
O16 Th1 O12 137.25(13) . 6_564 ?
O16 Th1 O12 81.88(15) 6_565 6_564 ?
O16 Th1 O16 87.4(2) 6_565 . ?
O16 Th1 O15 68.41(11) 6_565 . ?
O16 Th1 O15 68.41(11) . . ?
O16 Th1 O21 136.30(10) . . ?
O16 Th1 O21 136.30(10) 6_565 . ?
O15 Th1 Th2 93.22(10) . . ?
O15 Th1 Th3 37.71(7) . . ?
O15 Th1 Th3 37.71(6) . 6_565 ?
O15 Th1 O19 116.37(16) . . ?
O15 Th1 O21 119.42(19) . . ?
O21 Th1 Th2 135.70(10) . . ?
O21 Th1 Th3 133.72(11) . 6_565 ?
O21 Th1 Th3 133.72(11) . . ?
Th3 Th2 Th1 60.189(6) . . ?
O19 Th2 Th1 40.05(11) . . ?
O19 Th2 Th3 95.23(11) . . ?
O19 Th2 O5 117.45(15) . 8_454 ?
O19 Th2 O6 74.52(16) . 8_454 ?
O19 Th2 C39 96.41(18) . 8_454 ?
O20 Th2 Th1 85.36(12) . . ?
O20 Th2 Th3 86.60(13) . . ?
O20 Th2 O19 66.86(14) . . ?
O20 Th2 O17 69.78(14) . . ?
O20 Th2 O5 125.03(17) . 8_454 ?
O20 Th2 O14 142.44(16) . . ?
O20 Th2 O6 84.39(17) . 8_454 ?
O20 Th2 O11 137.70(15) . 1_554 ?
O20 Th2 C39 105.5(2) . 8_454 ?
O20 Th2 O10 74.03(16) . 8_454 ?
O17 Th2 Th1 93.46(9) . . ?
O17 Th2 Th3 38.09(9) . . ?
O17 Th2 O19 116.37(14) . . ?
O17 Th2 O5 125.26(14) . 8_454 ?
O17 Th2 O6 142.41(14) . 8_454 ?
O17 Th2 C39 139.21(16) . 8_454 ?
O5 Th2 Th1 135.67(10) 8_454 . ?
O5 Th2 Th3 140.58(10) 8_454 . ?
O5 Th2 C39 25.23(16) 8_454 8_454 ?
O14 Th2 Th1 107.54(12) . . ?
O14 Th2 Th3 71.20(11) . . ?
O14 Th2 O19 142.75(16) . . ?
O14 Th2 O17 74.26(15) . . ?
O14 Th2 O5 69.43(15) . 8_454 ?
O14 Th2 O6 120.26(16) . 8_454 ?
O14 Th2 O11 79.01(17) . 1_554 ?
O14 Th2 C39 94.60(18) . 8_454 ?
O14 Th2 O10 84.86(17) . 8_454 ?
O6 Th2 Th1 111.68(11) 8_454 . ?
O6 Th2 Th3 168.41(11) 8_454 . ?
O6 Th2 O5 50.97(15) 8_454 8_454 ?
O6 Th2 C39 25.74(17) 8_454 8_454 ?
O11 Th2 Th1 69.18(11) 1_554 . ?
O11 Th2 Th3 107.25(10) 1_554 . ?
O11 Th2 O19 72.11(15) 1_554 . ?
O11 Th2 O17 141.85(14) 1_554 . ?
O11 Th2 O5 66.86(15) 1_554 8_454 ?
O11 Th2 O6 75.15(15) 1_554 8_454 ?
O11 Th2 C39 68.92(17) 1_554 8_454 ?
O11 Th2 O10 132.54(15) 1_554 8_454 ?
C39 Th2 Th1 127.09(14) 8_454 . ?
C39 Th2 Th3 165.80(15) 8_454 . ?
O16 Th2 Th1 30.17(9) . . ?
O16 Th2 Th3 31.83(9) . . ?
O16 Th2 O19 69.40(15) . . ?
O16 Th2 O20 93.15(17) . . ?
O16 Th2 O17 69.00(13) . . ?
O16 Th2 O5 141.44(14) . 8_454 ?
O16 Th2 O14 83.73(15) . . ?
O16 Th2 O6 141.58(14) . 8_454 ?
O16 Th2 O11 81.58(14) . 1_554 ?
O16 Th2 C39 150.16(16) . 8_454 ?
O16 Th2 O10 140.62(13) . 8_454 ?
O10 Th2 Th1 157.67(11) 8_454 . ?
O10 Th2 Th3 109.10(10) 8_454 . ?
O10 Th2 O19 132.18(16) 8_454 . ?
O10 Th2 O17 71.64(14) 8_454 . ?
O10 Th2 O5 65.69(15) 8_454 8_454 ?
O10 Th2 O6 75.34(15) 8_454 8_454 ?
O10 Th2 C39 68.30(17) 8_454 8_454 ?
Th2 Th3 Th1 60.674(6) . . ?
O18 Th3 Th1 82.84(11) . . ?
O18 Th3 Th2 84.13(13) . . ?
O18 Th3 O17 68.65(15) . . ?
O18 Th3 O13 139.76(16) . . ?
O18 Th3 O1 142.32(16) . . ?
O18 Th3 O7 90.18(18) . . ?
O18 Th3 O4 78.88(17) . 8_455 ?
O18 Th3 O8 129.45(19) . . ?
O18 Th3 C40 109.9(2) . . ?
O18 Th3 O15 68.43(14) . . ?
O17 Th3 Th1 93.94(9) . . ?
O17 Th3 Th2 38.11(8) . . ?
O17 Th3 O13 71.95(15) . . ?
O17 Th3 O8 124.19(17) . . ?
O17 Th3 C40 138.9(2) . . ?
O13 Th3 Th1 107.99(11) . . ?
O13 Th3 Th2 69.58(11) . . ?
O13 Th3 O8 69.14(18) . . ?
O13 Th3 C40 94.4(3) . . ?
O1 Th3 Th1 70.09(11) . . ?
O1 Th3 Th2 103.59(10) . . ?
O1 Th3 O17 136.76(14) . . ?
O1 Th3 O13 75.39(17) . . ?
O1 Th3 O7 76.22(16) . . ?
O1 Th3 O8 66.10(17) . . ?
O1 Th3 C40 70.4(2) . . ?
O1 Th3 O15 74.07(15) . . ?
O7 Th3 Th1 110.77(11) . . ?
O7 Th3 Th2 170.21(12) . . ?
O7 Th3 O17 145.44(14) . . ?
O7 Th3 O13 119.32(17) . . ?
O7 Th3 O8 50.40(18) . . ?
O7 Th3 C40 25.2(2) . . ?
O4 Th3 Th1 160.36(11) 8_455 . ?
O4 Th3 Th2 109.94(11) 8_455 . ?
O4 Th3 O17 72.78(13) 8_455 . ?
O4 Th3 O13 82.10(17) 8_455 . ?
O4 Th3 O1 129.46(15) 8_455 . ?
O4 Th3 O7 76.60(16) 8_455 . ?
O4 Th3 O8 63.68(18) 8_455 . ?
O4 Th3 C40 66.9(2) 8_455 . ?
O4 Th3 O15 135.71(16) 8_455 . ?
O8 Th3 Th1 135.31(14) . . ?
O8 Th3 Th2 138.72(14) . . ?
O8 Th3 C40 25.3(2) . . ?
C40 Th3 Th1 127.1(2) . . ?
C40 Th3 Th2 164.0(2) . . ?
O16 Th3 Th1 31.15(9) . . ?
O16 Th3 Th2 31.26(9) . . ?
O16 Th3 O18 90.13(16) . . ?
O16 Th3 O17 68.46(12) . . ?
O16 Th3 O13 82.88(15) . . ?
O16 Th3 O1 80.17(14) . . ?
O16 Th3 O7 141.28(15) . . ?
O16 Th3 O4 141.08(14) . 8_455 ?
O16 Th3 O8 140.24(17) . . ?
O16 Th3 C40 150.1(2) . . ?
O16 Th3 O15 69.69(14) . . ?
O15 Th3 Th1 39.08(10) . . ?
O15 Th3 Th2 95.93(11) . . ?
O15 Th3 O17 118.43(14) . . ?
O15 Th3 O13 141.74(15) . . ?
O15 Th3 O7 74.52(16) . . ?
O15 Th3 O8 117.00(18) . . ?
O15 Th3 C40 96.5(2) . . ?
Th3 Th4 Th2 88.286(8) . 6_565 ?
Th3 Th4 Th2 57.866(6) 6_565 6_565 ?
Th3 Th4 Th3 59.817(9) . 6_565 ?
O18 Th4 Th2 80.02(11) . 6_565 ?
O18 Th4 Th3 31.52(4) . . ?
O18 Th4 Th3 31.52(4) . 6_565 ?
O18 Th4 O20 93.89(18) . . ?
O18 Th4 O17 67.93(10) . . ?
O18 Th4 O17 67.93(10) . 6_565 ?
O18 Th4 O22 136.3(2) . . ?
O18 Th4 O3 78.68(14) . 3_455 ?
O18 Th4 O3 78.68(14) . 8_455 ?
O18 Th4 O9 138.71(13) . 8_454 ?
O18 Th4 O9 138.71(13) . 3_454 ?
O20 Th4 Th2 33.61(5) . 6_565 ?
O20 Th4 Th3 84.31(11) . 6_565 ?
O20 Th4 Th3 84.31(11) . . ?
O20 Th4 O17 68.54(10) . . ?
O20 Th4 O17 68.54(10) . 6_565 ?
O20 Th4 O22 129.8(2) . . ?
O17 Th4 Th2 91.47(8) . 6_565 ?
O17 Th4 Th2 34.94(8) 6_565 6_565 ?
O17 Th4 Th3 92.11(9) . 6_565 ?
O17 Th4 Th3 36.81(9) . . ?
O17 Th4 Th3 36.81(9) 6_565 6_565 ?
O17 Th4 Th3 92.10(9) 6_565 . ?
O17 Th4 O17 114.21(17) . 6_565 ?
O17 Th4 O22 122.86(9) 6_565 . ?
O17 Th4 O22 122.86(9) . . ?
O22 Th4 Th2 135.27(11) . 6_565 ?
O22 Th4 Th3 136.44(11) . . ?
O22 Th4 Th3 136.44(11) . 6_565 ?
O3 Th4 Th2 107.13(12) 3_455 6_565 ?
O3 Th4 Th2 157.04(11) 8_455 6_565 ?
O3 Th4 Th3 105.20(11) 8_455 6_565 ?
O3 Th4 Th3 105.20(11) 3_455 . ?
O3 Th4 Th3 69.01(11) 3_455 6_565 ?
O3 Th4 Th3 69.01(11) 8_455 . ?
O3 Th4 O20 140.31(13) 3_455 . ?
O3 Th4 O20 140.31(13) 8_455 . ?
O3 Th4 O17 138.24(14) 3_455 . ?
O3 Th4 O17 72.61(15) 8_455 . ?
O3 Th4 O17 72.61(15) 3_455 6_565 ?
O3 Th4 O17 138.24(14) 8_455 6_565 ?
O3 Th4 O22 67.53(16) 3_455 . ?
O3 Th4 O22 67.53(16) 8_455 . ?
O3 Th4 O3 76.9(3) 3_455 8_455 ?
O3 Th4 O9 86.43(17) 8_455 8_454 ?
O3 Th4 O9 86.43(17) 3_455 3_454 ?
O3 Th4 O9 134.99(16) 3_455 8_454 ?
O3 Th4 O9 134.99(16) 8_455 3_454 ?
O9 Th4 Th2 104.24(11) 8_454 6_565 ?
O9 Th4 Th2 67.89(10) 3_454 6_565 ?
O9 Th4 Th3 155.84(10) 8_454 6_565 ?
O9 Th4 Th3 107.21(12) 8_454 . ?
O9 Th4 Th3 107.21(12) 3_454 6_565 ?
O9 Th4 Th3 155.84(10) 3_454 . ?
O9 Th4 O20 73.67(14) 3_454 . ?
O9 Th4 O20 73.67(14) 8_454 . ?
O9 Th4 O17 135.31(14) 8_454 6_565 ?
O9 Th4 O17 135.31(14) 3_454 . ?
O9 Th4 O17 70.89(15) 3_454 6_565 ?
O9 Th4 O17 70.89(15) 8_454 . ?
O9 Th4 O22 67.46(15) 3_454 . ?
O9 Th4 O22 67.46(15) 8_454 . ?
O9 Th4 O9 76.4(3) 8_454 3_454 ?
Th3 O18 Th3 116.5(2) 6_565 . ?
Th3 O18 Th4 116.91(13) 6_565 . ?
Th3 O18 Th4 116.90(13) . . ?
Th2 O19 Th1 102.09(13) . . ?
Th2 O19 Th1 102.09(13) 6_565 . ?
Th2 O19 Th2 111.34(19) . 6_565 ?
Th2 O20 Th2 114.7(2) 6_565 . ?
Th2 O20 Th4 112.16(13) 6_565 . ?
Th2 O20 Th4 112.16(13) . . ?
C1 O2 Th1 141.0(4) . . ?
Th2 O17 Th4 109.50(14) . . ?
Th3 O17 Th2 103.80(14) . . ?
Th3 O17 Th4 105.70(14) . . ?
C78 O12 Th1 137.5(4) . 1_556 ?
C79 O13 Th3 135.5(5) . . ?
C39 O5 Th2 93.0(4) . 8_556 ?
C1 O1 Th3 136.2(4) . . ?
C79 O14 Th2 135.2(5) . . ?
C40 O7 Th3 98.8(5) . . ?
C39 O6 Th2 95.2(4) . 8_556 ?
C26 O3 Th4 137.9(4) . 3_545 ?
C26 O4 Th3 137.6(4) . 8 ?
C40 O8 Th3 90.0(6) . . ?
O2 C1 O1 122.5(5) . . ?
O2 C1 C2 120.3(6) . . ?
O1 C1 C2 116.6(6) . . ?
C78 O11 Th2 135.9(4) . 1_556 ?
O13 C79 H79 116.0 . . ?
O14 C79 O13 128.0(8) . . ?
O14 C79 H79 116.0 . . ?
C7 C2 C1 122.6(6) . . ?
C7 C2 C3 118.9(6) . . ?
C3 C2 C1 118.5(6) . . ?
C76 C75 C74 119.9(5) . . ?
C76 C75 C78 121.2(6) . . ?
C74 C75 C78 118.9(6) . . ?
C75 C76 H76 119.7 . . ?
C75 C76 C77 120.6(6) . . ?
C77 C76 H76 119.7 . . ?
C77 C72 C73 119.7(5) . . ?
C77 C72 C69 120.6(6) . . ?
C73 C72 C69 119.6(6) . . ?
O9 C65 C62 113.6(6) . . ?
O10 C65 C62 119.5(7) . . ?
O10 C65 O9 126.6(7) . . ?
O5 C39 Th2 61.7(3) . 8_556 ?
O5 C39 O6 120.8(5) . . ?
O5 C39 C36 119.8(6) . . ?
O6 C39 Th2 59.1(3) . 8_556 ?
O6 C39 C36 119.4(6) . . ?
C36 C39 Th2 178.4(5) . 8_556 ?
C75 C74 H74 119.8 . . ?
C75 C74 C73 120.3(6) . . ?
C73 C74 H74 119.8 . . ?
C66 N2 C50 119.4(5) . . ?
C53 N2 C66 120.6(5) . . ?
C53 N2 C50 120.0(5) . . ?
O3 C26 C23 117.8(7) . . ?
O4 C26 O3 124.4(6) . . ?
O4 C26 C23 117.8(7) . . ?
C61 C62 C65 120.9(6) . . ?
C61 C62 C63 117.2(6) . . ?
C63 C62 C65 121.8(7) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C67 C68 C69 120.9(6) . . ?
C76 C77 H77 119.9 . . ?
C72 C77 C76 120.1(6) . . ?
C72 C77 H77 119.9 . . ?
C72 C73 C74 119.4(6) . . ?
C72 C73 H73 120.3 . . ?
C74 C73 H73 120.3 . . ?
C70 C71 H71 120.0 . . ?
C66 C71 H71 120.0 . . ?
C66 C71 C70 120.0(6) . . ?
C68 C69 C72 120.6(5) . . ?
C70 C69 C72 121.2(6) . . ?
C70 C69 C68 117.9(5) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 C71 120.8(6) . . ?
C69 C70 H70 119.6 . . ?
C37 C36 C39 120.4(6) . . ?
C37 C36 C35 118.9(6) . . ?
C35 C36 C39 120.7(6) . . ?
C71 C66 N2 120.1(5) . . ?
C67 C66 N2 121.6(5) . . ?
C67 C66 C71 118.3(5) . . ?
C53 C58 H58 118.8 . . ?
C53 C58 C57 122.5(6) . . ?
C57 C58 H58 118.8 . . ?
C31 C32 H32 121.0 . . ?
C31 C32 C27 118.1(6) . . ?
C27 C32 H32 121.0 . . ?
C68 C67 C66 121.6(6) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C32 C31 H31 118.7 . . ?
C30 C31 C32 122.6(6) . . ?
C30 C31 H31 118.7 . . ?
C24 C23 C26 119.6(7) . . ?
C22 C23 C26 120.8(7) . . ?
C22 C23 C24 119.6(6) . . ?
C11 N1 C14 117.2(5) . . ?
C27 N1 C11 121.1(5) . . ?
C27 N1 C14 121.8(5) . . ?
C13 C8 C5 124.1(6) . . ?
C13 C8 C9 117.0(6) . . ?
C9 C8 C5 118.9(6) . . ?
C58 C53 N2 121.2(6) . . ?
C58 C53 C54 117.4(6) . . ?
C54 C53 N2 121.4(6) . . ?
C60 C59 C56 122.7(7) . . ?
C60 C59 C64 117.4(7) . . ?
C64 C59 C56 119.8(7) . . ?
C49 C50 N2 118.6(9) . . ?
C51 C50 N2 120.8(9) . . ?
C51 C50 C49 120.6(8) . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(7) . . ?
C38 C37 H37 119.0 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.7(7) . . ?
C34 C35 H35 119.7 . . ?
O7 C40 Th3 56.0(4) . . ?
O7 C40 C41 119.7(9) . . ?
O8 C40 Th3 64.7(5) . . ?
O8 C40 O7 120.5(8) . . ?
O8 C40 C41 119.7(10) . . ?
C41 C40 Th3 175.3(8) . . ?
C12 C11 N1 119.0(8) . . ?
C10 C11 N1 121.3(7) . . ?
C10 C11 C12 119.6(6) . . ?
C31 C30 C33 120.3(6) . . ?
C29 C30 C31 118.6(6) . . ?
C29 C30 C33 121.1(7) . . ?
C58 C57 H57 119.5 . . ?
C58 C57 C56 121.0(7) . . ?
C56 C57 H57 119.5 . . ?
C62 C61 H61 118.8 . . ?
C62 C61 C60 122.4(7) . . ?
C60 C61 H61 118.8 . . ?
C38 C33 C30 119.9(7) . . ?
C34 C33 C30 120.9(7) . . ?
C34 C33 C38 119.3(6) . . ?
C57 C56 C59 121.3(6) . . ?
C55 C56 C59 122.2(6) . . ?
C55 C56 C57 116.5(6) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(8) . . ?
C25 C24 H24 119.7 . . ?
C6 C5 C8 121.9(7) . . ?
C4 C5 C8 121.8(6) . . ?
C4 C5 C6 115.9(7) . . ?
N1 C27 C32 118.5(7) . . ?
C28 C27 C32 118.8(6) . . ?
C28 C27 N1 122.7(7) . . ?
C56 C55 H55 118.8 . . ?
C56 C55 C54 122.3(6) . . ?
C54 C55 H55 118.8 . . ?
C8 C13 H13 118.7 . . ?
C8 C13 C12 122.7(7) . . ?
C12 C13 H13 118.7 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.9(7) . . ?
C13 C12 H12 120.6 . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.8(7) . . ?
C6 C7 H7 120.1 . . ?
C37 C38 C33 119.2(7) . . ?
C37 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C23 C22 H22 119.8 . . ?
C23 C22 C21 120.4(9) . . ?
C21 C22 H22 119.8 . . ?
C59 C60 C61 121.3(7) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 H60 119.3 . . ?
C25 C20 C17 121.6(9) . . ?
C21 C20 C17 119.7(9) . . ?
C21 C20 C25 118.7(7) . . ?
C15 C14 N1 118.5(8) . . ?
C19 C14 N1 123.4(8) . . ?
C19 C14 C15 118.1(7) . . ?
C46 C41 C40 114.9(11) . . ?
C46 C41 C42 131.4(12) . . ?
C42 C41 C40 113.6(11) . . ?
C53 C54 C55 120.2(7) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.1(7) . . ?
C29 C28 H28 119.0 . . ?
C16 C17 C20 121.6(8) . . ?
C16 C17 C18 116.8(7) . . ?
C18 C17 C20 121.6(8) . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(8) . . ?
C4 C3 H3 119.7 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.0(7) . . ?
C33 C34 H34 120.0 . . ?
C24 C25 C20 120.5(8) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
C5 C6 C7 121.9(8) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C30 C29 C28 119.8(7) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C62 C63 H63 118.8 . . ?
C62 C63 C64 122.4(8) . . ?
C64 C63 H63 118.8 . . ?
C17 C16 H16 119.9 . . ?
C17 C16 C15 120.2(9) . . ?
C15 C16 H16 119.9 . . ?
C44 C47 C52 119.4(13) . . ?
C48 C47 C44 119.5(14) . . ?
C48 C47 C52 121.1(9) . . ?
C14 C15 C16 121.5(9) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(9) . . ?
C20 C21 H21 119.9 . . ?
C45 C44 C47 125.7(17) . . ?
C45 C44 C43 115.2(12) . . ?
C43 C44 C47 119.1(15) . . ?
C50 C49 H49 117.7 . . ?
C48 C49 C50 124.5(13) . . ?
C48 C49 H49 117.7 . . ?
C41 C46 H46 126.3 . . ?
C41 C46 C45 107.5(15) . . ?
C45 C46 H46 126.3 . . ?
C44 C45 C46 131.1(16) . . ?
C44 C45 H45 114.5 . . ?
C46 C45 H45 114.5 . . ?
C59 C64 H64 120.6 . . ?
C63 C64 C59 118.8(8) . . ?
C63 C64 H64 120.6 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.9(13) . . ?
C52 C51 H51 119.6 . . ?
C5 C4 C3 122.3(8) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C14 C19 H19 119.4 . . ?
C14 C19 C18 121.2(10) . . ?
C18 C19 H19 119.4 . . ?
C47 C48 H48 121.7 . . ?
C49 C48 C47 116.6(13) . . ?
C49 C48 H48 121.7 . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.1(9) . . ?
C19 C18 H18 119.0 . . ?
C41 C42 H42 123.8 . . ?
C41 C42 C43 112.5(13) . . ?
C43 C42 H42 123.8 . . ?
C44 C43 C42 121.5(14) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
Th1 O16 Th3 117.62(15) . . ?
Th2 O16 Th1 120.11(15) . . ?
Th2 O16 Th3 116.91(15) . . ?
C47 C52 H52 121.9 . . ?
C51 C52 C47 116.2(13) . . ?
C51 C52 H52 121.9 . . ?
Th3 O15 Th1 103.21(13) 6_565 . ?
Th3 O15 Th1 103.21(13) . . ?
Th3 O15 Th3 106.51(18) 6_565 . ?
C65 O9 Th4 138.3(4) . 3_546 ?
C65 O10 Th2 137.8(5) . 8_556 ?
O12 C78 C75 118.3(6) . . ?
O11 C78 O12 123.2(5) . . ?
O11 C78 C75 118.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 Th2 3.9633(3) . ?
Th1 Th3 3.9443(3) . ?
Th1 Th3 3.9443(3) 6_565 ?
Th1 O19 2.608(5) . ?
Th1 O2 2.438(4) . ?
Th1 O2 2.438(4) 6_565 ?
Th1 O12 2.443(4) 6_564 ?
Th1 O12 2.443(4) 1_554 ?
Th1 O16 2.303(4) 6_565 ?
Th1 O16 2.303(4) . ?
Th1 O15 2.554(5) . ?
Th1 O21 2.695(7) . ?
Th2 Th3 3.9021(4) . ?
Th2 O19 2.488(3) . ?
Th2 O20 2.439(3) . ?
Th2 O17 2.480(4) . ?
Th2 O5 2.588(4) 8_454 ?
Th2 O14 2.443(5) . ?
Th2 O6 2.528(4) 8_454 ?
Th2 O11 2.470(4) 1_554 ?
Th2 C39 2.935(6) 8_454 ?
Th2 O16 2.271(4) . ?
Th2 O10 2.473(4) 8_454 ?
Th3 O18 2.335(3) . ?
Th3 O17 2.479(4) . ?
Th3 O13 2.490(5) . ?
Th3 O1 2.461(4) . ?
Th3 O7 2.479(4) . ?
Th3 O4 2.445(4) 8_455 ?
Th3 O8 2.671(5) . ?
Th3 C40 2.955(9) . ?
Th3 O16 2.308(3) . ?
Th3 O15 2.478(3) . ?
Th4 Th2 4.0812(3) 6_565 ?
Th4 Th3 3.9826(4) 6_565 ?
Th4 O18 2.338(5) . ?
Th4 O20 2.479(5) . ?
Th4 O17 2.518(4) 6_565 ?
Th4 O17 2.518(4) . ?
Th4 O22 2.603(6) . ?
Th4 O3 2.443(5) 8_455 ?
Th4 O3 2.443(5) 3_455 ?
Th4 O9 2.450(4) 3_454 ?
Th4 O9 2.450(4) 8_454 ?
O18 Th3 2.335(3) 6_565 ?
O19 Th2 2.488(3) 6_565 ?
O20 Th2 2.439(3) 6_565 ?
O2 C1 1.247(8) . ?
O12 Th1 2.443(4) 1_556 ?
O12 C78 1.265(8) . ?
O13 C79 1.260(9) . ?
O5 Th2 2.588(4) 8_556 ?
O5 C39 1.253(8) . ?
O1 C1 1.298(8) . ?
O14 C79 1.241(9) . ?
O7 C40 1.272(12) . ?
O6 Th2 2.528(4) 8_556 ?
O6 C39 1.280(8) . ?
O3 Th4 2.443(5) 3_545 ?
O3 C26 1.266(9) . ?
O4 Th3 2.445(4) 8 ?
O4 C26 1.263(9) . ?
O8 C40 1.262(11) . ?
C1 C2 1.465(8) . ?
O11 Th2 2.470(4) 1_556 ?
O11 C78 1.255(8) . ?
C79 H79 0.9500 . ?
C2 C7 1.351(9) . ?
C2 C3 1.369(10) . ?
C75 C76 1.369(9) . ?
C75 C74 1.386(9) . ?
C75 C78 1.493(8) . ?
C76 H76 0.9500 . ?
C76 C77 1.390(8) . ?
C72 C77 1.383(9) . ?
C72 C73 1.397(9) . ?
C72 C69 1.504(7) . ?
C65 C62 1.497(9) . ?
C65 O9 1.293(8) . ?
C65 O10 1.224(8) . ?
C39 Th2 2.935(6) 8_556 ?
C39 C36 1.479(8) . ?
C74 H74 0.9500 . ?
C74 C73 1.396(8) . ?
N2 C66 1.431(7) . ?
N2 C53 1.407(8) . ?
N2 C50 1.433(8) . ?
C26 C23 1.497(8) . ?
C62 C61 1.357(10) . ?
C62 C63 1.369(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.403(8) . ?
C68 C67 1.356(8) . ?
C77 H77 0.9500 . ?
C73 H73 0.9500 . ?
C71 H71 0.9500 . ?
C71 C70 1.402(7) . ?
C71 C66 1.385(8) . ?
C69 C70 1.371(8) . ?
C70 H70 0.9500 . ?
C36 C37 1.370(10) . ?
C36 C35 1.385(10) . ?
C66 C67 1.373(8) . ?
C58 H58 0.9500 . ?
C58 C53 1.368(9) . ?
C58 C57 1.372(9) . ?
C32 H32 0.9500 . ?
C32 C31 1.396(8) . ?
C32 C27 1.413(9) . ?
C67 H67 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.374(10) . ?
C23 C24 1.388(11) . ?
C23 C22 1.350(11) . ?
N1 C11 1.424(8) . ?
N1 C27 1.407(8) . ?
N1 C14 1.424(8) . ?
C8 C5 1.473(8) . ?
C8 C13 1.372(9) . ?
C8 C9 1.416(9) . ?
C53 C54 1.375(9) . ?
C59 C56 1.485(9) . ?
C59 C60 1.363(9) . ?
C59 C64 1.421(11) . ?
C50 C49 1.392(14) . ?
C50 C51 1.381(15) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(9) . ?
C35 H35 0.9500 . ?
C35 C34 1.398(9) . ?
C40 C41 1.553(13) . ?
C11 C12 1.400(11) . ?
C11 C10 1.373(11) . ?
C30 C33 1.486(8) . ?
C30 C29 1.356(10) . ?
C57 H57 0.9500 . ?
C57 C56 1.381(8) . ?
C61 H61 0.9500 . ?
C61 C60 1.384(10) . ?
C33 C38 1.399(10) . ?
C33 C34 1.394(10) . ?
C56 C55 1.378(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.368(9) . ?
C5 C6 1.386(10) . ?
C5 C4 1.362(10) . ?
C27 C28 1.340(10) . ?
C55 H55 0.9500 . ?
C55 C54 1.390(9) . ?
C13 H13 0.9500 . ?
C13 C12 1.387(9) . ?
C12 H12 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.408(10) . ?
C38 H38 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.373(9) . ?
C22 H22 0.9500 . ?
C22 C21 1.413(10) . ?
C60 H60 0.9500 . ?
C20 C17 1.509(9) . ?
C20 C25 1.400(12) . ?
C20 C21 1.366(13) . ?
C14 C15 1.371(13) . ?
C14 C19 1.325(12) . ?
C41 C46 1.270(15) . ?
C41 C42 1.385(15) . ?
C54 H54 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.417(10) . ?
C17 C16 1.350(12) . ?
C17 C18 1.390(12) . ?
C10 H10 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.382(11) . ?
C34 H34 0.9500 . ?
C25 H25 0.9500 . ?
C6 H6 0.9500 . ?
C29 H29 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.401(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.395(9) . ?
C47 C44 1.515(12) . ?
C47 C48 1.39(2) . ?
C47 C52 1.54(2) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C44 C45 1.23(2) . ?
C44 C43 1.38(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.368(11) . ?
C46 H46 0.9500 . ?
C46 C45 1.531(16) . ?
C45 H45 0.9500 . ?
C64 H64 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.382(12) . ?
C4 H4 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.367(11) . ?
C48 H48 0.9500 . ?
C18 H18 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.482(15) . ?
C43 H43 0.9500 . ?
C52 H52 0.9500 . ?
O15 Th3 2.478(3) 6_565 ?
O9 Th4 2.450(4) 3_546 ?
O10 Th2 2.473(4) 8_556 ?
