#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/07/7120762.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_7120762
loop_
_publ_author_name
'Hardy, Emily Elizabeth'
'Wyss, Kevin M.'
'Gorden, John D.'
'Ariyarathna, Isuru R.'
'Miliordos, Evangelos'
'Gorden, Anne E. V.'
_publ_section_title
;
 Th(IV) and Ce(IV) Napthylsalophen Sandwich Complexes: Characterization of
 Unusual Thorium Fluorescence in Solution and Solid-state
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC06868A
_journal_year                    2017
_chemical_formula_moiety         'C56 H36 N4 O4 Th, C7 H8, C3.5 H3.5'
_chemical_formula_sum            'C66.5 H47.5 N4 O4 Th'
_chemical_formula_weight         1198.68
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2017-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-05-05 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                106.2207(11)
_cell_angle_beta                 90.8257(11)
_cell_angle_gamma                94.1515(11)
_cell_formula_units_Z            2
_cell_length_a                   11.4987(3)
_cell_length_b                   14.3617(4)
_cell_length_c                   16.2769(5)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    180.45
_cell_measurement_theta_max      21.022
_cell_measurement_theta_min      2.166
_cell_volume                     2572.52(13)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      180.45
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59819
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0999 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.7609.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5474
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1180.2268
_exptl_crystal_recrystallization_method
'layered diffusion of hexanes into a saturated toluene solution'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.5980
_refine_diff_density_min         -1.7340
_refine_diff_density_rms         0.1940
_refine_ls_d_res_high            0.8100
_refine_ls_d_res_low             15.6187
_refine_ls_goodness_of_fit_ref   1.0413
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    94
_refine_ls_number_parameters     686
_refine_ls_number_reflns         10098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0413
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0278P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0582
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                8478
_reflns_number_total             10098
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7cc06868a2.cif
_cod_data_source_block           Emily100316_ThL2
_cod_database_code               7120762
_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
2. Others
 Fixed Sof: C67S(0.5) H67a(0.5) H67b(0.5) H67c(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C44(H44), C43(H43), C42(H42), C41(H41), C2(H2), C3(H3), C55(H55), C54(H54),
 C31(H31), C30(H30), C27(H27), C26(H26), C16(H16), C15(H15), C14(H14), C13(H13),
  C8(H8), C7(H7), C6(H6), C5(H5), C52(H52), C51(H51), C50(H50), C49(H49),
 C36(H36), C35(H35), C34(H34), C33(H33), C21(H21), C22(H22), C23(H23), C24(H24),
  C61S(H61S), C60S(H60S), C59S(H59S), C58S(H58S), C57S(H57S), C11(H11),
 C18(H18), C39(H39), C46(H46), C66S(H66S), C65S(H65S)
3.b Idealised Me refined as rotating group:
 C63S(H63a,H63b,H63c), C67S(H67a,H67b,H67c)
;
_olex2_exptl_crystal_mounting_method
'suitable crystal was mounted on a glass fibre using paratone-n oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-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_refinement_flags_posn
Th1 Th 0.510588(10) 0.504805(9) 0.255887(7) 0.01807(5) Uani 1.000000 .
O3 O 0.52075(18) 0.58089(16) 0.39926(13) 0.0224(5) Uani 1.000000 .
O1 O 0.43786(17) 0.53812(16) 0.13873(13) 0.0209(5) Uani 1.000000 .
N3 N 0.5399(2) 0.69507(19) 0.29050(16) 0.0179(6) Uani 1.000000 .
N2 N 0.3517(2) 0.40847(19) 0.31930(16) 0.0180(6) Uani 1.000000 .
N4 N 0.6929(2) 0.58136(19) 0.19507(16) 0.0183(6) Uani 1.000000 .
O4 O 0.68032(18) 0.44306(17) 0.28323(14) 0.0275(6) Uani 1.000000 .
N1 N 0.3016(2) 0.57098(19) 0.28091(16) 0.0177(6) Uani 1.000000 .
O2 O 0.47548(19) 0.34392(17) 0.17370(14) 0.0286(6) Uani 1.000000 .
C45 C 0.6693(3) 0.6680(2) 0.1726(2) 0.0202(8) Uani 1.000000 .
C40 C 0.5889(3) 0.7270(2) 0.2228(2) 0.0186(8) Uani 1.000000 .
C19 C 0.3774(3) 0.2380(2) 0.2444(2) 0.0217(8) Uani 1.000000 .
C11 C 0.2412(3) 0.6116(2) 0.2344(2) 0.0194(8) Uani 1.000000 .
C53 C 1.0055(3) 0.3642(2) 0.1944(2) 0.0238(8) Uani 1.000000 .
C28 C 0.4414(3) 0.2559(3) 0.1768(2) 0.0249(8) Uani 1.000000 .
C12 C 0.2495(2) 0.5542(2) 0.35488(19) 0.0168(7) Uani 1.000000 .
C18 C 0.3287(3) 0.3158(2) 0.3054(2) 0.0199(8) Uani 1.000000 .
C9 C 0.1992(3) 0.6884(2) 0.1185(2) 0.0203(8) Uani 1.000000 .
C16 C 0.2409(3) 0.4538(2) 0.4525(2) 0.0238(8) Uani 1.000000 .
C10 C 0.2755(3) 0.6344(2) 0.15619(19) 0.0194(8) Uani 1.000000 .
C17 C 0.2793(3) 0.4717(2) 0.37703(19) 0.0187(8) Uani 1.000000 .
C1 C 0.3714(3) 0.5941(2) 0.11104(19) 0.0179(7) Uani 1.000000 .
C4 C 0.2242(3) 0.7003(2) 0.0368(2) 0.0242(8) Uani 1.000000 .
C48 C 0.9540(3) 0.4378(2) 0.16752(19) 0.0180(7) Uani 1.000000 .
C29 C 0.4823(3) 0.6563(3) 0.4548(2) 0.0213(8) Uani 1.000000 .
C20 C 0.3467(3) 0.1391(2) 0.2472(2) 0.0236(8) Uani 1.000000 .
C39 C 0.5099(3) 0.7608(3) 0.3584(2) 0.0219(8) Uani 1.000000 .
C37 C 0.4189(3) 0.8230(3) 0.4996(2) 0.0246(8) Uani 1.000000 .
C46 C 0.7965(3) 0.5520(2) 0.18172(19) 0.0186(7) Uani 1.000000 .
C41 C 0.5600(3) 0.8106(2) 0.2019(2) 0.0257(8) Uani 1.000000 .
C56 C 0.7838(3) 0.4205(3) 0.2532(2) 0.0231(8) Uani 1.000000 .
C31 C 0.4194(3) 0.7238(3) 0.5995(2) 0.0316(9) Uani 1.000000 .
C49 C 1.0137(3) 0.4750(2) 0.1062(2) 0.0230(8) Uani 1.000000 .
C2 C 0.3944(3) 0.6097(2) 0.0302(2) 0.0247(8) Uani 1.000000 .
C47 C 0.8410(3) 0.4684(2) 0.20006(19) 0.0193(8) Uani 1.000000 .
C30 C 0.4577(3) 0.6480(3) 0.5384(2) 0.0270(9) Uani 1.000000 .
C50 C 1.1195(3) 0.4432(2) 0.0772(2) 0.0252(8) Uani 1.000000 .
C51 C 1.1724(3) 0.3734(3) 0.1068(2) 0.0295(9) Uani 1.000000 .
C32 C 0.3985(3) 0.8129(3) 0.5826(2) 0.0266(9) Uani 1.000000 .
C3 C 0.3240(3) 0.6609(2) -0.0048(2) 0.0280(9) Uani 1.000000 .
C38 C 0.4664(3) 0.7440(2) 0.43609(19) 0.0198(8) Uani 1.000000 .
C13 C 0.1760(3) 0.6166(3) 0.4075(2) 0.0261(8) Uani 1.000000 .
C54 C 0.9444(3) 0.3210(3) 0.2517(2) 0.0307(9) Uani 1.000000 .
C44 C 0.7167(3) 0.6942(2) 0.1042(2) 0.0253(8) Uani 1.000000 .
C8 C 0.0976(3) 0.7291(2) 0.1572(2) 0.0288(9) Uani 1.000000 .
C7 C 0.0269(3) 0.7771(3) 0.1169(3) 0.0354(10) Uani 1.000000 .
C25 C 0.3714(3) 0.0610(3) 0.1763(2) 0.0301(9) Uani 1.000000 .
C27 C 0.4653(3) 0.1748(3) 0.1072(2) 0.0344(9) Uani 1.000000 .
C21 C 0.2952(3) 0.1164(3) 0.3173(2) 0.0340(9) Uani 1.000000 .
C52 C 1.1149(3) 0.3335(3) 0.1631(2) 0.0286(9) Uani 1.000000 .
C35 C 0.3434(3) 0.9827(3) 0.5458(3) 0.0408(10) Uani 1.000000 .
C55 C 0.8382(3) 0.3467(3) 0.2797(2) 0.0276(9) Uani 1.000000 .
C42 C 0.6105(3) 0.8369(3) 0.1343(2) 0.0303(9) Uani 1.000000 .
C26 C 0.4299(3) 0.0826(3) 0.1071(2) 0.0394(10) Uani 1.000000 .
C14 C 0.1342(3) 0.5958(3) 0.4802(2) 0.0330(9) Uani 1.000000 .
C15 C 0.1673(3) 0.5161(3) 0.5028(2) 0.0338(9) Uani 1.000000 .
C43 C 0.6900(3) 0.7786(3) 0.0854(2) 0.0322(9) Uani 1.000000 .
C5 C 0.1492(3) 0.7510(3) -0.0022(2) 0.0332(9) Uani 1.000000 .
C36 C 0.3877(3) 0.9088(3) 0.4832(2) 0.0336(9) Uani 1.000000 .
C24 C 0.3375(3) -0.0351(3) 0.1772(3) 0.0405(11) Uani 1.000000 .
C23 C 0.2846(3) -0.0541(3) 0.2459(3) 0.0438(11) Uani 1.000000 .
C33 C 0.3552(3) 0.8893(3) 0.6459(2) 0.0398(11) Uani 1.000000 .
C6 C 0.0528(3) 0.7867(3) 0.0364(2) 0.0369(10) Uani 1.000000 .
C34 C 0.3285(3) 0.9724(3) 0.6280(3) 0.0449(11) Uani 1.000000 .
C22 C 0.2658(3) 0.0217(3) 0.3162(3) 0.0432(11) Uani 1.000000 .
C62S C 0.9786(4) 0.8331(3) 0.5027(3) 0.0506(12) Uani 1.000000 .
C57S C 0.8832(4) 0.7671(3) 0.4740(3) 0.0650(14) Uani 1.000000 .
C60S C 0.9762(5) 0.8613(4) 0.3642(3) 0.0728(15) Uani 1.000000 .
C61S C 1.0254(4) 0.8778(3) 0.4452(3) 0.0639(14) Uani 1.000000 .
C59S C 0.8807(5) 0.7979(4) 0.3389(3) 0.0761(16) Uani 1.000000 .
C63S C 1.0300(4) 0.8528(4) 0.5916(3) 0.0813(17) Uani 1.000000 .
C58S C 0.8348(4) 0.7486(4) 0.3946(4) 0.0833(18) Uani 1.000000 .
C66S C -0.1170(5) 0.9856(5) 0.9983(7) 0.104(3) Uani 1.000000 .
C64S C 0.0612(8) 0.9770(5) 0.9229(6) 0.103(2) Uani 1.000000 .
C65S C -0.0552(9) 0.9615(4) 0.9202(6) 0.109(3) Uani 1.000000 .
C67S C 0.1188(14) 0.9570(9) 0.8471(8) 0.138(7) Uani 0.500000 .
H44 H 0.7689(3) 0.6534(2) 0.0691(2) 0.0303(10) Uiso 1.000000 R
H43 H 0.7258(3) 0.7965(3) 0.0392(2) 0.0387(11) Uiso 1.000000 R
H42 H 0.5911(3) 0.8946(3) 0.1214(2) 0.0363(10) Uiso 1.000000 R
H41 H 0.5047(3) 0.8500(2) 0.2347(2) 0.0308(10) Uiso 1.000000 R
H2 H 0.4603(3) 0.5836(2) 0.0002(2) 0.0296(10) Uiso 1.000000 R
H3 H 0.3421(3) 0.6707(2) -0.0587(2) 0.0336(10) Uiso 1.000000 R
H55 H 0.7995(3) 0.3156(3) 0.3173(2) 0.0331(10) Uiso 1.000000 R
H54 H 0.9795(3) 0.2726(3) 0.2709(2) 0.0368(11) Uiso 1.000000 R
H31 H 0.4064(3) 0.7169(3) 0.6550(2) 0.0379(11) Uiso 1.000000 R
H30 H 0.4682(3) 0.5886(3) 0.5514(2) 0.0324(10) Uiso 1.000000 R
H27 H 0.5066(3) 0.1855(3) 0.0601(2) 0.0413(11) Uiso 1.000000 R
H26 H 0.4449(3) 0.0305(3) 0.0588(2) 0.0473(12) Uiso 1.000000 R
H16 H 0.2650(3) 0.3996(2) 0.4690(2) 0.0285(10) Uiso 1.000000 R
H15 H 0.1392(3) 0.5036(3) 0.5536(2) 0.0406(11) Uiso 1.000000 R
H14 H 0.0820(3) 0.6371(3) 0.5148(2) 0.0397(11) Uiso 1.000000 R
H13 H 0.1548(3) 0.6731(3) 0.3933(2) 0.0314(10) Uiso 1.000000 R
H8 H 0.0781(3) 0.7230(2) 0.2120(2) 0.0346(10) Uiso 1.000000 R
H7 H -0.0402(3) 0.8041(3) 0.1443(3) 0.0425(12) Uiso 1.000000 R
H6 H 0.0021(3) 0.8185(3) 0.0084(2) 0.0443(12) Uiso 1.000000 R
H5 H 0.1674(3) 0.7600(3) -0.0563(2) 0.0399(11) Uiso 1.000000 R
H52 H 1.1489(3) 0.2842(3) 0.1818(2) 0.0343(11) Uiso 1.000000 R
H51 H 1.2471(3) 0.3540(3) 0.0880(2) 0.0354(11) Uiso 1.000000 R
H50 H 1.1576(3) 0.4693(2) 0.0362(2) 0.0302(10) Uiso 1.000000 R
H49 H 0.9800(3) 0.5225(2) 0.0849(2) 0.0276(10) Uiso 1.000000 R
H36 H 0.3973(3) 0.9164(3) 0.4275(2) 0.0403(11) Uiso 1.000000 R
H35 H 0.3231(3) 1.0402(3) 0.5330(3) 0.0490(12) Uiso 1.000000 R
H34 H 0.2996(3) 1.0236(3) 0.6715(3) 0.0539(14) Uiso 1.000000 R
H33 H 0.3446(3) 0.8828(3) 0.7018(2) 0.0478(13) Uiso 1.000000 R
H21 H 0.2804(3) 0.1674(3) 0.3666(2) 0.0408(11) Uiso 1.000000 R
H22 H 0.2317(3) 0.0083(3) 0.3649(3) 0.0519(13) Uiso 1.000000 R
H23 H 0.2610(3) -0.1192(3) 0.2451(3) 0.0526(13) Uiso 1.000000 R
H24 H 0.3517(3) -0.0876(3) 0.1290(3) 0.0486(13) Uiso 1.000000 R
H61S H 1.0935(4) 0.9212(3) 0.4615(3) 0.0766(16) Uiso 1.000000 R
H60S H 1.0093(5) 0.8944(4) 0.3260(3) 0.0874(18) Uiso 1.000000 R
H59S H 0.8456(5) 0.7873(4) 0.2835(3) 0.0913(19) Uiso 1.000000 R
H58S H 0.7697(4) 0.7021(4) 0.3770(4) 0.100(2) Uiso 1.000000 R
H57S H 0.8503(4) 0.7334(3) 0.5118(3) 0.0780(17) Uiso 1.000000 R
H11 H 0.1658(3) 0.6284(2) 0.2537(2) 0.0233(9) Uiso 1.000000 R
H18 H 0.2717(3) 0.2970(2) 0.3406(2) 0.0239(9) Uiso 1.000000 R
H39 H 0.5175(3) 0.8264(3) 0.3563(2) 0.0263(10) Uiso 1.000000 R
H46 H 0.8491(3) 0.5898(2) 0.15709(19) 0.0223(9) Uiso 1.000000 R
H63a H 0.9753(14) 0.826(2) 0.6265(7) 0.122(3) Uiso 1.000000 GR
H63b H 1.1035(16) 0.822(2) 0.5894(4) 0.122(3) Uiso 1.000000 GR
H63c H 1.045(3) 0.9232(4) 0.6170(9) 0.122(3) Uiso 1.000000 GR
H66S H -0.1997(5) 0.9753(5) 0.9954(7) 0.125(3) Uiso 1.000000 R
H65S H -0.0966(9) 0.9346(4) 0.8670(6) 0.131(3) Uiso 1.000000 R
H67a H 0.183(6) 0.916(7) 0.850(3) 0.207(10) Uiso 0.500000 GR
H67b H 0.064(2) 0.923(7) 0.7998(12) 0.207(10) Uiso 0.500000 GR
H67c H 0.151(8) 1.0180(10) 0.837(4) 0.207(10) Uiso 0.500000 GR
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Th -6.65024 8.81044 35.56450 23.42190 12.74730 4.80703 0.56336 3.46204 17.83090
99.17220 13.4314002991
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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_3
O1 Th1 O3 135.38(8) .
N3 Th1 O3 67.17(8) .
N3 Th1 O1 75.32(8) .
N2 Th1 O3 75.53(8) .
N2 Th1 O1 110.25(7) .
N2 Th1 N3 125.53(8) .
N4 Th1 O3 104.70(7) .
N4 Th1 O1 76.17(7) .
N4 Th1 N3 61.63(8) .
N4 Th1 N2 170.91(8) .
O4 Th1 O3 84.21(8) .
O4 Th1 O1 132.68(7) .
O4 Th1 N3 110.41(8) .
O4 Th1 N2 103.46(8) .
O4 Th1 N4 67.67(8) .
N1 Th1 O3 78.26(7) .
N1 Th1 O1 68.14(7) .
N1 Th1 N3 73.04(8) .
N1 Th1 N2 61.31(8) .
N1 Th1 N4 127.77(8) .
N1 Th1 O4 159.13(8) .
O2 Th1 O3 134.38(8) .
O2 Th1 O1 83.68(8) .
O2 Th1 N3 158.16(8) .
O2 Th1 N2 67.45(8) .
O2 Th1 N4 107.82(8) .
O2 Th1 O4 79.59(8) .
O2 Th1 N1 104.80(8) .
C29 O3 Th1 140.24(19) .
C1 O1 Th1 145.04(19) .
C40 N3 Th1 113.27(19) .
C39 N3 Th1 128.5(2) .
C39 N3 C40 118.1(3) .
C18 N2 Th1 130.3(2) .
C17 N2 Th1 112.12(19) .
C17 N2 C18 117.5(3) .
C45 N4 Th1 112.71(18) .
C46 N4 Th1 130.1(2) .
C46 N4 C45 117.2(3) .
C56 O4 Th1 143.8(2) .
C11 N1 Th1 129.4(2) .
C12 N1 Th1 112.68(18) .
C12 N1 C11 117.9(3) .
C28 O2 Th1 143.8(2) .
C40 C45 N4 116.7(3) .
C44 C45 N4 124.1(3) .
C44 C45 C40 119.1(3) .
C45 C40 N3 116.8(3) .
C41 C40 N3 124.2(3) .
C41 C40 C45 119.0(3) .
C18 C19 C28 120.4(3) .
C20 C19 C28 120.6(3) .
C20 C19 C18 118.5(3) .
C10 C11 N1 127.5(3) .
C54 C53 C48 118.7(3) .
C52 C53 C48 120.0(3) .
C52 C53 C54 121.2(3) .
C19 C28 O2 122.6(3) .
C27 C28 O2 119.1(3) .
C27 C28 C19 118.2(3) .
C17 C12 N1 116.6(3) .
C13 C12 N1 124.3(3) .
C13 C12 C17 119.0(3) .
C19 C18 N2 128.8(3) .
C4 C9 C10 118.9(3) .
C8 C9 C10 124.3(3) .
C8 C9 C4 116.8(3) .
C15 C16 C17 119.0(3) .
C9 C10 C11 118.6(3) .
C1 C10 C11 121.3(3) .
C1 C10 C9 119.6(3) .
C12 C17 N2 116.7(3) .
C16 C17 N2 122.6(3) .
C16 C17 C12 120.7(3) .
C10 C1 O1 122.3(3) .
C2 C1 O1 118.2(3) .
C2 C1 C10 119.4(3) .
C3 C4 C9 119.2(3) .
C5 C4 C9 119.9(3) .
C5 C4 C3 120.9(3) .
C49 C48 C53 117.3(3) .
C47 C48 C53 119.4(3) .
C47 C48 C49 123.2(3) .
C30 C29 O3 117.9(3) .
C38 C29 O3 122.9(3) .
C38 C29 C30 119.2(3) .
C25 C20 C19 118.8(3) .
C21 C20 C19 123.4(3) .
C21 C20 C25 117.7(3) .
C38 C39 N3 126.7(3) .
C38 C37 C32 119.1(3) .
C36 C37 C32 117.1(3) .
C36 C37 C38 123.8(3) .
C47 C46 N4 127.3(3) .
C42 C41 C40 121.1(3) .
C47 C56 O4 122.0(3) .
C55 C56 O4 117.6(3) .
C55 C56 C47 120.4(3) .
C32 C31 C30 121.8(3) .
C50 C49 C48 120.9(3) .
C3 C2 C1 121.1(3) .
C46 C47 C48 119.0(3) .
C56 C47 C48 118.9(3) .
C56 C47 C46 121.9(3) .
C31 C30 C29 121.0(3) .
C51 C50 C49 121.5(3) .
C52 C51 C50 118.8(3) .
C31 C32 C37 118.8(3) .
C33 C32 C37 120.2(4) .
C33 C32 C31 121.0(3) .
C2 C3 C4 121.7(3) .
C39 C38 C29 120.3(3) .
C37 C38 C29 119.9(3) .
C37 C38 C39 119.3(3) .
C14 C13 C12 119.8(3) .
C55 C54 C53 122.2(3) .
C43 C44 C45 121.4(3) .
C7 C8 C9 121.4(3) .
C6 C7 C8 120.6(4) .
C26 C25 C20 118.4(3) .
C24 C25 C20 119.1(4) .
C24 C25 C26 122.5(4) .
C26 C27 C28 121.0(4) .
C22 C21 C20 121.2(4) .
C51 C52 C53 121.3(3) .
C34 C35 C36 119.7(4) .
C54 C55 C56 120.3(3) .
C43 C42 C41 119.6(3) .
C27 C26 C25 122.5(3) .
C15 C14 C13 120.6(3) .
C14 C15 C16 120.8(3) .
C42 C43 C44 119.8(3) .
C6 C5 C4 121.0(3) .
C35 C36 C37 121.9(4) .
C23 C24 C25 121.4(4) .
C22 C23 C24 119.3(4) .
C34 C33 C32 120.8(4) .
C5 C6 C7 120.3(3) .
C33 C34 C35 120.2(4) .
C23 C22 C21 121.3(4) .
C61S C62S C57S 116.6(4) .
C63S C62S C57S 121.5(4) .
C63S C62S C61S 121.8(4) .
C58S C57S C62S 122.7(5) .
C59S C60S C61S 120.1(5) .
C60S C61S C62S 121.6(4) .
C58S C59S C60S 119.3(5) .
C59S C58S C57S 119.5(5) .
C65S C66S C64S 122.5(7) 2_577
C65S C64S C66S 117.8(8) 2_577
C67S C64S C66S 123.2(11) 2_577
C67S C64S C65S 118.9(12) .
C64S C65S C66S 119.6(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O3 2.281(2) .
Th1 O1 2.255(2) .
Th1 N3 2.627(3) .
Th1 N2 2.608(3) .
Th1 N4 2.630(2) .
Th1 O4 2.289(2) .
Th1 N1 2.643(2) .
Th1 O2 2.327(2) .
O3 C29 1.311(4) .
O1 C1 1.309(4) .
N3 C40 1.416(4) .
N3 C39 1.306(4) .
N2 C18 1.293(4) .
N2 C17 1.434(4) .
N4 C45 1.434(4) .
N4 C46 1.293(4) .
O4 C56 1.320(4) .
N1 C11 1.299(4) .
N1 C12 1.424(4) .
O2 C28 1.311(4) .
C45 C40 1.409(4) .
C45 C44 1.380(4) .
C40 C41 1.396(4) .
C19 C28 1.404(4) .
C19 C18 1.427(4) .
C19 C20 1.452(4) .
C11 C10 1.452(4) .
C53 C48 1.414(4) .
C53 C54 1.424(4) .
C53 C52 1.418(4) .
C28 C27 1.426(5) .
C12 C17 1.394(4) .
C12 C13 1.397(4) .
C9 C10 1.448(4) .
C9 C4 1.418(4) .
C9 C8 1.420(4) .
C16 C17 1.395(4) .
C16 C15 1.381(4) .
C10 C1 1.404(4) .
C1 C2 1.420(4) .
C4 C3 1.414(5) .
C4 C5 1.418(4) .
C48 C49 1.421(4) .
C48 C47 1.461(4) .
C29 C30 1.429(4) .
C29 C38 1.400(4) .
C20 C25 1.415(5) .
C20 C21 1.400(5) .
C39 C38 1.442(4) .
C37 C32 1.421(4) .
C37 C38 1.451(4) .
C37 C36 1.400(5) .
C46 C47 1.442(4) .
C41 C42 1.382(4) .
C56 C47 1.393(4) .
C56 C55 1.430(4) .
C31 C30 1.357(5) .
C31 C32 1.418(5) .
C49 C50 1.373(4) .
C2 C3 1.351(4) .
C50 C51 1.400(5) .
C51 C52 1.364(5) .
C32 C33 1.405(5) .
C13 C14 1.384(4) .
C54 C55 1.350(4) .
C44 C43 1.383(4) .
C8 C7 1.372(4) .
C7 C6 1.389(5) .
C25 C26 1.415(5) .
C25 C24 1.411(5) .
C27 C26 1.357(5) .
C21 C22 1.372(5) .
C35 C36 1.384(5) .
C35 C34 1.398(5) .
C42 C43 1.389(5) .
C14 C15 1.373(5) .
C5 C6 1.345(5) .
C24 C23 1.364(5) .
C23 C22 1.374(5) .
C33 C34 1.360(5) .
C62S C57S 1.381(6) .
C62S C61S 1.370(6) .
C62S C63S 1.498(6) .
C57S C58S 1.347(6) .
C60S C61S 1.378(6) .
C60S C59S 1.356(6) .
C59S C58S 1.386(7) .
C66S C64S 1.374(9) 2_577
C66S C65S 1.433(9) .
C64S C65S 1.339(9) .
C64S C67S 1.377(12) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139188117
