#------------------------------------------------------------------------------
#$Date: 2021-05-13 07:04:46 +0300 (Thu, 13 May 2021) $
#$Revision: 265168 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/28/7242824.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_7242824
loop_
_publ_author_name
'Yu, Ting'
'Qian, Zheng-hua'
'Li, Lin'
'Wu, Xiao-ling'
'He, Hui'
'Qiao, Yan-bo'
'Ye, Guo-an'
_publ_section_title
;
 Synthesis of luminescent thorium-based metal--organic frameworks with
 1,2,4,5-tetrakis(4-carboxyphenyl)benzene
;
_journal_issue                   28
_journal_name_full               'RSC Advances'
_journal_page_first              17431
_journal_page_last               17436
_journal_paper_doi               10.1039/D1RA01742J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         'C37 H27 N O10 Th'
_chemical_formula_sum            'C37 H27 N O10 Th'
_chemical_formula_weight         877.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-03-04 deposited with the CCDC.	2021-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.117(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0770(15)
_cell_length_b                   31.421(4)
_cell_length_c                   14.830(2)
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      54.911
_cell_measurement_theta_min      7.71
_cell_volume                     5213.5(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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      189.7
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0832
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44198
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.998
_diffrn_reflns_theta_min         3.054
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.275
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1585 before and 0.1031 after correction. The Ratio of minimum to maximum transmission is 0.6103. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.006
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.003
_refine_diff_density_max         3.893
_refine_diff_density_min         -2.290
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0949
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1823P)²+20.0120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2562
_refine_ls_wR_factor_ref         0.2882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6461
_reflns_number_total             9616
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra01742j2.cif
_cod_data_source_block           200716qzh_1_0m_sq
_cod_database_code               7242824
_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   0.981
_shelx_estimated_absorpt_t_min   0.963
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C31(H31), C32(H32), C35(H35)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.19337(4) -0.01290(2) 1.11805(4) 0.0630(2) Uani 1 1 d . . . . .
O1 O 0.1466(8) 0.0482(3) 1.0070(7) 0.067(2) Uani 1 1 d . . . . .
O2 O -0.0236(9) 0.0513(3) 0.8791(9) 0.078(3) Uani 1 1 d . . . . .
O3 O 0.6030(9) 0.0489(3) 0.7913(9) 0.082(3) Uani 1 1 d . . . . .
O4 O 0.7556(9) 0.0896(3) 0.8762(9) 0.081(3) Uani 1 1 d . . . . .
O5 O 0.5831(9) 0.4624(3) 0.6797(8) 0.078(3) Uani 1 1 d . . . . .
O6 O 0.4202(9) 0.4622(3) 0.5440(8) 0.073(2) Uani 1 1 d . . . . .
O7 O -0.0713(16) 0.4718(5) 0.8620(10) 0.120(5) Uani 1 1 d . . . . .
O8 O -0.1670(9) 0.4595(3) 0.7034(8) 0.077(3) Uani 1 1 d . . . . .
O9 O 0.2343(11) -0.0276(4) 1.2923(9) 0.093(3) Uani 1 1 d . . . . .
H9A H 0.2743 -0.0507 1.3194 0.140 Uiso 1 1 d GR . . . .
H9B H 0.1759 -0.0336 1.3123 0.140 Uiso 1 1 d GR . . . .
O10 O 0.3243(10) -0.0142(4) 1.0230(10) 0.081(3) Uani 1 1 d . . . . .
N1 N 0.3630(15) -0.0192(5) 0.8851(13) 0.102(5) Uani 1 1 d . . . . .
C1 C 0.0755(12) 0.0649(4) 0.9324(11) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.1132(13) 0.1082(4) 0.9096(11) 0.069(4) Uani 1 1 d . . . . .
C3 C 0.0361(13) 0.1328(5) 0.8357(12) 0.079(4) Uani 1 1 d . . . . .
H3 H -0.0439 0.1238 0.8016 0.095 Uiso 1 1 calc R . . . .
C4 C 0.0760(12) 0.1711(5) 0.8111(14) 0.085(5) Uani 1 1 d . . . . .
H4 H 0.0222 0.1874 0.7591 0.102 Uiso 1 1 calc R . . . .
C5 C 0.1895(12) 0.1862(4) 0.8589(13) 0.077(4) Uani 1 1 d . . . . .
C6 C 0.2677(12) 0.1600(4) 0.9348(11) 0.068(4) Uani 1 1 d . . . . .
H6 H 0.3481 0.1688 0.9682 0.081 Uiso 1 1 calc R . . . .
C7 C 0.2316(12) 0.1235(5) 0.9601(11) 0.069(4) Uani 1 1 d . . . . .
H7 H 0.2854 0.1074 1.0126 0.083 Uiso 1 1 calc R . . . .
C8 C 0.2387(11) 0.2265(4) 0.8352(12) 0.067(4) Uani 1 1 d . . . . .
C9 C 0.1690(12) 0.2622(4) 0.8207(13) 0.080(4) Uani 1 1 d . . . . .
H9 H 0.0941 0.2592 0.8270 0.096 Uiso 1 1 calc R . . . .
C10 C 0.1981(12) 0.3032(4) 0.7972(12) 0.072(4) Uani 1 1 d . . . . .
C11 C 0.3086(13) 0.3044(4) 0.7826(13) 0.077(4) Uani 1 1 d . . . . .
C12 C 0.3757(15) 0.2694(7) 0.7899(16) 0.108(7) Uani 1 1 d . . . . .
H12 H 0.4467 0.2718 0.7769 0.129 Uiso 1 1 calc R . . . .
C13 C 0.3446(13) 0.2293(4) 0.8162(12) 0.076(4) Uani 1 1 d . . . . .
C14 C 0.4183(14) 0.1912(4) 0.8155(12) 0.076(4) Uani 1 1 d . . . . .
C15 C 0.5407(13) 0.1948(4) 0.8696(13) 0.081(5) Uani 1 1 d . . . . .
H15 H 0.5731 0.2199 0.9054 0.097 Uiso 1 1 calc R . . . .
C16 C 0.6152(14) 0.1601(4) 0.8698(14) 0.090(5) Uani 1 1 d . . . . .
H16 H 0.6995 0.1626 0.9008 0.108 Uiso 1 1 calc R . . . .
C17 C 0.5626(13) 0.1209(4) 0.8227(13) 0.076(4) Uani 1 1 d . . . . .
C18 C 0.4437(16) 0.1195(5) 0.7733(13) 0.086(5) Uani 1 1 d . . . . .
H18 H 0.4093 0.0943 0.7389 0.103 Uiso 1 1 calc R . . . .
C19 C 0.3690(14) 0.1537(5) 0.7706(13) 0.081(4) Uani 1 1 d . . . . .
H19 H 0.2849 0.1510 0.7381 0.097 Uiso 1 1 calc R . . . .
C20 C 0.6446(13) 0.0845(6) 0.8304(12) 0.079(4) Uani 1 1 d . . . . .
C21 C 0.1234(13) 0.3402(5) 0.7938(13) 0.076(4) Uani 1 1 d . . . . .
C22 C 0.0067(14) 0.3426(4) 0.7313(12) 0.078(4) Uani 1 1 d . . . . .
H22 H -0.0296 0.3195 0.6890 0.093 Uiso 1 1 calc R . . . .
C23 C -0.0577(16) 0.3789(5) 0.7304(14) 0.085(5) Uani 1 1 d . . . . .
H23 H -0.1357 0.3812 0.6818 0.102 Uiso 1 1 calc R . . . .
C24 C -0.0186(15) 0.4103(5) 0.7920(14) 0.084(5) Uani 1 1 d . . . . .
C25 C 0.1005(16) 0.4101(6) 0.8568(14) 0.092(5) Uani 1 1 d . . . . .
H25 H 0.1309 0.4333 0.9001 0.111 Uiso 1 1 calc R . . . .
C26 C 0.1737(15) 0.3767(5) 0.8581(14) 0.085(5) Uani 1 1 d . . . . .
H26 H 0.2557 0.3771 0.8999 0.102 Uiso 1 1 calc R . . . .
C27 C 0.3490(13) 0.3440(4) 0.7473(13) 0.073(4) Uani 1 1 d . . . . .
C28 C 0.2837(12) 0.3594(5) 0.6527(14) 0.082(5) Uani 1 1 d . . . . .
H28 H 0.2101 0.3461 0.6149 0.099 Uiso 1 1 calc R . . . .
C29 C 0.3224(14) 0.3924(5) 0.6144(13) 0.081(4) Uani 1 1 d . . . . .
H29 H 0.2774 0.4016 0.5499 0.097 Uiso 1 1 calc R . . . .
C30 C 0.4295(13) 0.4130(5) 0.6702(12) 0.069(4) Uani 1 1 d . . . . .
C31 C 0.4917(17) 0.4000(6) 0.7606(15) 0.104(6) Uani 1 1 d . . . . .
H31 H 0.5612 0.4152 0.7994 0.125 Uiso 1 1 calc R . . . .
C32 C 0.4561(15) 0.3637(6) 0.8001(16) 0.101(6) Uani 1 1 d . . . . .
H32 H 0.5056 0.3531 0.8622 0.121 Uiso 1 1 calc R . . . .
C33 C 0.4807(15) 0.4485(4) 0.6264(14) 0.073(4) Uani 1 1 d . . . . .
C34 C -0.0883(15) 0.4509(4) 0.7852(15) 0.079(5) Uani 1 1 d . . . . .
C35 C 0.3128(16) -0.0043(6) 0.9397(19) 0.095(6) Uani 1 1 d . . . . .
H35 H 0.2576 0.0181 0.9118 0.114 Uiso 1 1 calc R . . . .
C36 C 0.4490(16) -0.0569(6) 0.9209(16) 0.106(6) Uani 1 1 d . . . . .
H36A H 0.4109 -0.0827 0.8858 0.159 Uiso 1 1 calc GR . . . .
H36B H 0.4691 -0.0610 0.9908 0.159 Uiso 1 1 calc GR . . . .
H36C H 0.5221 -0.0511 0.9091 0.159 Uiso 1 1 calc GR . . . .
C37 C 0.345(3) -0.0035(6) 0.7886(18) 0.116(8) Uani 1 1 d . . . . .
H37A H 0.2726 0.0140 0.7643 0.174 Uiso 1 1 calc GR . . . .
H37B H 0.3367 -0.0276 0.7446 0.174 Uiso 1 1 calc GR . . . .
H37C H 0.4141 0.0138 0.7917 0.174 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -3.9342 9.9644 '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
O1 Th1 O3 128.8(3) . 3_657 ?
O1 Th1 O4 140.7(4) . 3_657 ?
O1 Th1 O5 74.0(3) . 4_566 ?
O1 Th1 O9 138.5(4) . . ?
O1 Th1 O10 70.5(4) . . ?
O1 Th1 C20 138.5(4) . 3_657 ?
O2 Th1 O1 115.1(3) 3_557 . ?
O2 Th1 O3 115.1(3) 3_557 3_657 ?
O2 Th1 O4 73.3(3) 3_557 3_657 ?
O2 Th1 O5 74.4(4) 3_557 4_566 ?
O2 Th1 O6 71.5(4) 3_557 2_546 ?
O2 Th1 O9 74.0(4) 3_557 . ?
O2 Th1 O10 137.3(4) 3_557 . ?
O2 Th1 C20 95.8(4) 3_557 3_657 ?
O3 Th1 C20 26.1(4) 3_657 3_657 ?
O4 Th1 O3 51.7(3) 3_657 3_657 ?
O4 Th1 O9 80.5(4) 3_657 . ?
O4 Th1 O10 78.5(4) 3_657 . ?
O4 Th1 C20 25.8(4) 3_657 3_657 ?
O5 Th1 O3 129.3(4) 4_566 3_657 ?
O5 Th1 O4 140.9(3) 4_566 3_657 ?
O5 Th1 O9 69.9(4) 4_566 . ?
O5 Th1 O10 140.5(4) 4_566 . ?
O5 Th1 C20 144.3(4) 4_566 3_657 ?
O6 Th1 O1 71.5(3) 2_546 . ?
O6 Th1 O3 116.8(3) 2_546 3_657 ?
O6 Th1 O4 76.0(4) 2_546 3_657 ?
O6 Th1 O5 113.4(4) 2_546 4_566 ?
O6 Th1 O9 142.5(4) 2_546 . ?
O6 Th1 O10 70.9(4) 2_546 . ?
O6 Th1 C20 94.9(4) 2_546 3_657 ?
O8 Th1 O1 75.1(4) 4_666 . ?
O8 Th1 O2 141.9(4) 4_666 3_557 ?
O8 Th1 O3 71.7(3) 4_666 3_657 ?
O8 Th1 O4 123.4(3) 4_666 3_657 ?
O8 Th1 O5 73.8(3) 4_666 4_566 ?
O8 Th1 O6 141.7(4) 4_666 2_546 ?
O8 Th1 O9 75.8(4) 4_666 . ?
O8 Th1 O10 80.7(4) 4_666 . ?
O8 Th1 C20 97.8(4) 4_666 3_657 ?
O9 Th1 O3 66.4(4) . 3_657 ?
O9 Th1 C20 74.4(4) . 3_657 ?
O10 Th1 O3 66.6(4) . 3_657 ?
O10 Th1 O9 131.9(4) . . ?
O10 Th1 C20 68.0(4) . 3_657 ?
C1 O1 Th1 147.4(8) . . ?
C1 O2 Th1 142.5(10) . 3_557 ?
C20 O3 Th1 90.7(9) . 3_657 ?
C20 O4 Th1 95.4(10) . 3_657 ?
C33 O5 Th1 121.8(10) . 4_665 ?
C33 O6 Th1 178.1(10) . 2_556 ?
C34 O8 Th1 142.4(9) . 4_565 ?
Th1 O9 H9A 119.2 . . ?
Th1 O9 H9B 121.2 . . ?
H9A O9 H9B 92.4 . . ?
C35 O10 Th1 135.3(11) . . ?
C35 N1 C36 119.2(19) . . ?
C35 N1 C37 125.1(18) . . ?
C37 N1 C36 115.7(14) . . ?
O1 C1 O2 127.3(12) . . ?
O1 C1 C2 114.7(13) . . ?
O2 C1 C2 117.9(13) . . ?
C3 C2 C1 120.8(13) . . ?
C3 C2 C7 118.3(12) . . ?
C7 C2 C1 120.8(13) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(14) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 118.7 . . ?
C5 C4 C3 122.7(14) . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 116.5(12) . . ?
C4 C5 C8 125.4(14) . . ?
C6 C5 C8 118.1(12) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.0(13) . . ?
C7 C6 H6 119.0 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(13) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C5 117.1(11) . . ?
C9 C8 C13 117.8(12) . . ?
C13 C8 C5 124.7(11) . . ?
C8 C9 H9 116.9 . . ?
C8 C9 C10 126.2(12) . . ?
C10 C9 H9 116.9 . . ?
C9 C10 C11 113.2(12) . . ?
C9 C10 C21 121.8(12) . . ?
C11 C10 C21 124.9(10) . . ?
C10 C11 C27 121.3(12) . . ?
C12 C11 C10 122.3(12) . . ?
C12 C11 C27 116.1(13) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.5(14) . . ?
C13 C12 H12 118.8 . . ?
C8 C13 C14 122.6(12) . . ?
C12 C13 C8 117.7(13) . . ?
C12 C13 C14 119.5(12) . . ?
C15 C14 C13 116.0(13) . . ?
C19 C14 C13 122.7(14) . . ?
C19 C14 C15 121.2(13) . . ?
C14 C15 H15 120.8 . . ?
C14 C15 C16 118.4(14) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(14) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C20 117.4(14) . . ?
C18 C17 C16 118.5(13) . . ?
C18 C17 C20 124.1(14) . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.5(15) . . ?
C19 C18 H18 118.7 . . ?
C14 C19 C18 119.3(15) . . ?
C14 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
O3 C20 Th1 63.2(8) . 3_657 ?
O3 C20 C17 120.2(14) . . ?
O4 C20 Th1 58.8(8) . 3_657 ?
O4 C20 O3 120.9(14) . . ?
O4 C20 C17 119.0(15) . . ?
C17 C20 Th1 169.5(12) . 3_657 ?
C10 C21 C26 120.1(14) . . ?
C22 C21 C10 122.1(15) . . ?
C22 C21 C26 117.8(14) . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.0(16) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 117.8 . . ?
C24 C23 C22 124.4(18) . . ?
C24 C23 H23 117.8 . . ?
C23 C24 C25 119.0(15) . . ?
C23 C24 C34 123.1(17) . . ?
C25 C24 C34 116.9(17) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(17) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 120.5 . . ?
C25 C26 C21 118.9(16) . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C11 119.8(14) . . ?
C32 C27 C11 122.2(15) . . ?
C32 C27 C28 117.5(14) . . ?
C27 C28 H28 119.0 . . ?
C29 C28 C27 122.0(14) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.6(16) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C33 120.9(15) . . ?
C31 C30 C29 119.9(14) . . ?
C31 C30 C33 119.0(15) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(16) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 119.4(18) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
O5 C33 C30 116.1(16) . . ?
O6 C33 O5 124.7(13) . . ?
O6 C33 C30 119.1(14) . . ?
O7 C34 C24 118.8(17) . . ?
O8 C34 O7 124.4(13) . . ?
O8 C34 C24 116.5(15) . . ?
O10 C35 N1 130(2) . . ?
O10 C35 H35 114.8 . . ?
N1 C35 H35 114.8 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 O1 2.452(8) . ?
Th1 O2 2.393(9) 3_557 ?
Th1 O3 2.578(10) 3_657 ?
Th1 O4 2.481(10) 3_657 ?
Th1 O5 2.458(9) 4_566 ?
Th1 O6 2.405(12) 2_546 ?
Th1 O8 2.379(10) 4_666 ?
Th1 O9 2.485(12) . ?
Th1 O10 2.483(11) . ?
Th1 C20 2.889(16) 3_657 ?
O1 C1 1.234(16) . ?
O2 Th1 2.393(9) 3_557 ?
O2 C1 1.236(17) . ?
O3 Th1 2.578(10) 3_657 ?
O3 C20 1.27(2) . ?
O4 Th1 2.481(10) 3_657 ?
O4 C20 1.264(18) . ?
O5 Th1 2.458(9) 4_665 ?
O5 C33 1.268(19) . ?
O6 Th1 2.405(12) 2_556 ?
O6 C33 1.241(19) . ?
O7 C34 1.26(2) . ?
O8 Th1 2.379(10) 4_565 ?
O8 C34 1.26(2) . ?
O9 H9A 0.8795 . ?
O9 H9B 0.8826 . ?
O10 C35 1.23(3) . ?
N1 C35 1.27(3) . ?
N1 C36 1.53(2) . ?
N1 C37 1.45(3) . ?
C1 C2 1.514(17) . ?
C2 C3 1.38(2) . ?
C2 C7 1.424(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.37(2) . ?
C5 C6 1.43(2) . ?
C5 C8 1.496(17) . ?
C6 H6 0.9500 . ?
C6 C7 1.330(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(19) . ?
C8 C13 1.413(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.411(16) . ?
C10 C11 1.430(18) . ?
C10 C21 1.461(19) . ?
C11 C12 1.35(2) . ?
C11 C27 1.501(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.41(2) . ?
C13 C14 1.492(18) . ?
C14 C15 1.40(2) . ?
C14 C19 1.38(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.413(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.44(2) . ?
C17 C18 1.34(2) . ?
C17 C20 1.488(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.39(2) . ?
C19 H19 0.9500 . ?
C20 Th1 2.889(16) 3_657 ?
C21 C22 1.37(2) . ?
C21 C26 1.47(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.31(3) . ?
C24 C25 1.40(2) . ?
C24 C34 1.511(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.37(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.41(2) . ?
C27 C32 1.38(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.35(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.40(2) . ?
C30 C31 1.33(2) . ?
C30 C33 1.535(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.42(2) . ?
C32 H32 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
