#------------------------------------------------------------------------------
#$Date: 2020-02-04 22:32:10 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247709 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/30/7703016.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_7703016
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(bpydc)(DMF)2(H2O)(O)][solvent]'
_chemical_formula_sum            'C114 H70 N12 O24 Th3 en lv so t'
_chemical_formula_weight         2687.94
_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
_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                 109.0720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.8643(10)
_cell_length_b                   33.5932(10)
_cell_length_c                   16.8652(5)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      49.01
_cell_measurement_theta_min      2.77
_cell_volume                     16526.5(9)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0434
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32898
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        49.140
_diffrn_reflns_theta_max         49.140
_diffrn_reflns_theta_min         2.006
_exptl_absorpt_coefficient_mu    9.044
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_correction_T_min  0.5749
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_description       prism
_exptl_crystal_F_000             5200
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.035
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.157
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         8288
_refine_ls_number_restraints     784
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0529P)²+35.3813P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6721
_reflns_number_total             8288
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt04158c2.cif
_cod_data_source_block           20180531_hzw_23hu26c_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 7703016--7703017.cif.'
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        'C114 H70 N12 O24 Th3 [solvent]'
_cod_database_code               7703016
_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   0.570
_shelx_estimated_absorpt_t_max   0.743
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 0.55433(2) 0.5000 0.02770(14) Uani 1 2 d S TU P . .
O1 O 0.37211(17) 0.54414(14) 0.3629(3) 0.0381(13) Uani 1 1 d . U . . .
C1 C 0.3969(3) 0.5722(2) 0.3532(5) 0.0378(19) Uani 1 1 d . U . . .
N1 N 0.3492(2) 0.69583(17) -0.0721(4) 0.0465(18) Uani 1 1 d . U . . .
Th2 Th 0.38090(2) 0.5000 0.48734(2) 0.02831(14) Uani 1 2 d S TU P . .
O2 O 0.43160(18) 0.58489(14) 0.4079(3) 0.0422(14) Uani 1 1 d . U . . .
C2 C 0.3832(3) 0.5957(2) 0.2724(5) 0.042(2) Uani 1 1 d . U . . .
N2 N 0.3215(2) 0.74644(19) 0.0409(4) 0.055(2) Uani 1 1 d . U . . .
Th3 Th 0.24944(2) 0.5000 0.62845(2) 0.03707(15) Uani 1 2 d S TU P . .
O3 O 0.41889(18) 0.56213(14) -0.4435(3) 0.0466(14) Uani 1 1 d . U . . .
C3 C 0.3408(3) 0.5923(2) 0.2121(5) 0.055(2) Uani 1 1 d . U . . .
H3 H 0.3197 0.5727 0.2170 0.066 Uiso 1 1 calc R U . . .
N3 N 0.3059(2) 0.80911(18) -0.0800(4) 0.0517(19) Uani 1 1 d . U . . .
O4 O 0.4734(2) 0.60758(14) -0.4233(3) 0.0453(15) Uani 1 1 d . U . . .
C4 C 0.3292(3) 0.6182(2) 0.1434(5) 0.057(2) Uani 1 1 d . U . . .
H4 H 0.2997 0.6165 0.1021 0.068 Uiso 1 1 calc R U . . .
N4 N 0.3287(2) 0.75756(18) -0.1973(4) 0.0517(19) Uani 1 1 d . U . . .
O5 O 0.24265(18) 0.95622(14) -0.5235(3) 0.0466(15) Uani 1 1 d . U . . .
N5 N 0.2463(5) 0.5000 0.2355(8) 0.114(4) Uani 1 2 d S TU P . .
C5 C 0.4152(3) 0.6214(3) 0.2610(5) 0.068(3) Uani 1 1 d . U . . .
H5 H 0.4454 0.6220 0.3002 0.082 Uiso 1 1 calc R U . . .
C6 C 0.4033(3) 0.6466(3) 0.1916(5) 0.077(3) Uani 1 1 d . U . . .
H6 H 0.4255 0.6643 0.1835 0.093 Uiso 1 1 calc R U . . .
O6 O 0.1772(2) 0.95327(14) -0.4971(3) 0.0497(15) Uani 1 1 d . U . . .
C8 C 0.3474(3) 0.6772(2) 0.0673(5) 0.052(2) Uani 1 1 d . U . . .
O8 O 0.2335(2) 0.93088(16) 0.3072(3) 0.0640(17) Uani 1 1 d . U . . .
C7 C 0.3599(3) 0.6461(2) 0.1348(5) 0.048(2) Uani 1 1 d . U . . .
O7 O 0.3040(2) 0.95417(18) 0.3326(4) 0.0744(19) Uani 1 1 d . U . . .
O9 O 0.4530(2) 0.5000 0.4832(3) 0.0290(16) Uani 1 2 d S TU P . .
N9 N 0.4508(3) 0.4654(2) 1.0910(4) 0.079(3) Uani 0.5 1 d . U P A 1
C58 C 0.4508(3) 0.4654(2) 1.0910(4) 0.079(3) Uani 0.5 1 d . U P A 2
H58 H 0.4478 0.4409 1.0612 0.094 Uiso 0.5 1 calc R U P A 2
C9 C 0.3306(3) 0.7121(2) 0.0896(5) 0.059(3) Uani 1 1 d . U . . .
C10 C 0.3235(4) 0.7212(3) 0.1671(5) 0.081(3) Uani 1 1 d . U . . .
H10 H 0.3266 0.7030 0.2118 0.098 Uiso 1 1 calc R U . . .
O10 O 0.48618(16) 0.46657(13) 1.3503(3) 0.0355(13) Uani 1 1 d . U . . .
C11 C 0.3117(4) 0.7594(3) 0.1661(5) 0.087(4) Uani 1 1 d . U . . .
H11 H 0.3052 0.7731 0.2103 0.105 Uiso 1 1 calc R U . . .
O11 O 0.3946(3) 0.5000 0.6440(4) 0.048(2) Uani 1 2 d S TU P . .
O12 O 0.3290(3) 0.5000 0.6669(4) 0.050(2) Uani 1 2 d S TU P . .
C12 C 0.3104(3) 0.7765(3) 0.0877(5) 0.065(3) Uani 1 1 d . U . . .
C13 C 0.3040(3) 0.8159(2) 0.0649(5) 0.056(2) Uani 1 1 d . U . . .
O13 O 0.2994(3) 0.5000 0.3678(6) 0.089(3) Uani 1 2 d S TU P . .
C15 C 0.3312(4) 0.8702(3) 0.1710(7) 0.097(4) Uani 1 1 d . U . . .
H15 H 0.3602 0.8694 0.1628 0.117 Uiso 1 1 calc R U . . .
C14 C 0.2964(4) 0.8444(2) 0.1270(5) 0.059(2) Uani 1 1 d . U . . .
O14 O 0.1745(3) 0.5000 0.5154(5) 0.075(3) Uani 1 2 d S TU P . .
H14A H 0.1733 0.5000 0.4584 0.090 Uiso 1 2 calc R U P . .
H14B H 0.1470 0.5000 0.5290 0.090 Uiso 1 2 calc R U P . .
C18 C 0.2481(4) 0.8726(3) 0.1987(6) 0.080(3) Uani 1 1 d . U . . .
H18 H 0.2194 0.8727 0.2083 0.096 Uiso 1 1 calc R U . . .
C17 C 0.2816(3) 0.8982(2) 0.2397(5) 0.054(2) Uani 1 1 d . U . . .
C16 C 0.3232(4) 0.8969(3) 0.2264(6) 0.096(4) Uani 1 1 d . U . . .
H16 H 0.3468 0.9148 0.2560 0.116 Uiso 1 1 calc R U . . .
C19 C 0.2564(4) 0.8461(3) 0.1422(6) 0.087(3) Uani 1 1 d . U . . .
H19 H 0.2326 0.8283 0.1129 0.104 Uiso 1 1 calc R U . . .
C20 C 0.2728(4) 0.9290(3) 0.2971(5) 0.057(2) Uani 1 1 d . U . . .
C21 C 0.3020(3) 0.8312(2) -0.0147(5) 0.053(2) Uani 1 1 d . U . . .
C23 C 0.2895(3) 0.8742(2) -0.1202(5) 0.064(3) Uani 1 1 d . U . . .
H23 H 0.2831 0.8974 -0.1545 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2933(3) 0.8724(2) -0.0382(5) 0.066(3) Uani 1 1 d . U . . .
H22 H 0.2908 0.8939 -0.0033 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2971(3) 0.8347(2) -0.1464(5) 0.052(2) Uani 1 1 d . U . . .
C25 C 0.2969(3) 0.8251(2) -0.2272(5) 0.050(2) Uani 1 1 d . U . . .
C26 C 0.3115(3) 0.7892(2) -0.2506(5) 0.056(3) Uani 1 1 d . U . . .
C28 C 0.3360(3) 0.7428(2) -0.3239(5) 0.068(3) Uani 1 1 d . U . . .
H28 H 0.3433 0.7290 -0.3671 0.081 Uiso 1 1 calc R U . . .
C27 C 0.3167(3) 0.7796(3) -0.3301(5) 0.071(3) Uani 1 1 d . U . . .
H27 H 0.3081 0.7961 -0.3786 0.085 Uiso 1 1 calc R U . . .
C29 C 0.3432(3) 0.7285(2) -0.2408(4) 0.047(2) Uani 1 1 d . U . . .
C30 C 0.3609(3) 0.6914(2) -0.2098(4) 0.044(2) Uani 1 1 d . U . . .
C31 C 0.3634(3) 0.6762(2) -0.1317(5) 0.045(2) Uani 1 1 d . U . . .
C32 C 0.3803(3) 0.6371(2) -0.1007(5) 0.063(3) Uani 1 1 d . U . . .
H32 H 0.3921 0.6178 -0.1294 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3763(3) 0.6328(2) -0.0245(5) 0.062(3) Uani 1 1 d . U . . .
H33 H 0.3846 0.6101 0.0109 0.075 Uiso 1 1 calc R U . . .
C34 C 0.3569(3) 0.6698(2) -0.0062(4) 0.047(2) Uani 1 1 d . U . . .
C35 C 0.2770(3) 0.8561(2) -0.2941(5) 0.048(2) Uani 1 1 d . U . . .
C36 C 0.2311(3) 0.8646(3) -0.3188(5) 0.069(3) Uani 1 1 d . U . . .
H36 H 0.2123 0.8509 -0.2932 0.082 Uiso 1 1 calc R U . . .
C37 C 0.2119(3) 0.8923(2) -0.3793(5) 0.064(3) Uani 1 1 d . U . . .
H37 H 0.1800 0.8976 -0.3951 0.077 Uiso 1 1 calc R U . . .
C38 C 0.2386(3) 0.9126(2) -0.4176(4) 0.0387(19) Uani 1 1 d . U . . .
C39 C 0.2849(3) 0.9044(2) -0.3936(5) 0.058(2) Uani 1 1 d . U . . .
H39 H 0.3038 0.9182 -0.4189 0.069 Uiso 1 1 calc R U . . .
C40 C 0.3038(3) 0.8760(3) -0.3325(5) 0.066(3) Uani 1 1 d . U . . .
H40 H 0.3356 0.8701 -0.3170 0.079 Uiso 1 1 calc R U . . .
C41 C 0.2178(3) 0.9432(2) -0.4838(5) 0.039(2) Uani 1 1 d . U . . .
C42 C 0.3785(3) 0.6666(2) -0.2648(4) 0.041(2) Uani 1 1 d . U . . .
C43 C 0.4177(3) 0.6777(2) -0.2788(5) 0.055(2) Uani 1 1 d . U . . .
H43 H 0.4323 0.7018 -0.2548 0.066 Uiso 1 1 calc R U . . .
C44 C 0.4372(3) 0.6548(2) -0.3276(5) 0.052(2) Uani 1 1 d . U . . .
H44 H 0.4645 0.6633 -0.3369 0.062 Uiso 1 1 calc R U . . .
C45 C 0.4161(3) 0.6193(2) -0.3624(4) 0.0362(19) Uani 1 1 d . U . . .
C46 C 0.3768(3) 0.6078(2) -0.3470(4) 0.042(2) Uani 1 1 d . U . . .
H46 H 0.3624 0.5835 -0.3701 0.051 Uiso 1 1 calc R U . . .
C47 C 0.3573(3) 0.6309(2) -0.2986(4) 0.046(2) Uani 1 1 d . U . . .
H47 H 0.3301 0.6224 -0.2888 0.055 Uiso 1 1 calc R U . . .
C48 C 0.4377(3) 0.5949(2) -0.4123(4) 0.037(2) Uani 1 1 d . U . . .
C49 C 0.4268(5) 0.5292(4) 0.8237(7) 0.042(4) Uani 0.5 1 d D U P A -1
H49 H 0.4379 0.5477 0.7922 0.050 Uiso 0.5 1 calc R U P A -1
C50 C 0.3793(6) 0.4716(4) 0.8304(6) 0.044(4) Uani 0.5 1 d D U P A -1
H50 H 0.3557 0.4535 0.8022 0.053 Uiso 0.5 1 calc R U P A -1
C60 C 0.4286(4) 0.5004(5) 0.9578(6) 0.038(3) Uani 0.5 1 d D U P A -1
C62 C 0.3940(4) 0.5001(6) 0.7833(6) 0.034(3) Uani 0.5 1 d D U P A -1
C54 C 0.4429(5) 0.5298(4) 0.9125(7) 0.040(4) Uani 0.5 1 d D U P A -1
H54 H 0.4633 0.5502 0.9415 0.048 Uiso 0.5 1 calc R U P A -1
N8 N 0.3988(5) 0.4692(4) 0.9179(6) 0.057(4) Uani 0.5 1 d D U P A -1
C52 C 0.2879(7) 0.5000 0.2852(10) 0.126(6) Uani 1 2 d S TU P . .
H52 H 0.3118 0.5000 0.2612 0.151 Uiso 1 2 calc R U P . .
C53 C 0.2378(7) 0.5000 0.1449(11) 0.168(8) Uani 1 2 d S TU P . .
H53A H 0.2070 0.5104 0.1160 0.252 Uiso 0.5 1 calc R U P . .
H53B H 0.2401 0.4727 0.1259 0.252 Uiso 0.5 1 calc R U P . .
H53C H 0.2606 0.5168 0.1321 0.252 Uiso 0.5 1 calc R U P . .
C55 C 0.4818(4) 0.5000 1.3148(6) 0.032(3) Uani 1 2 d S TU P . .
C56 C 0.4697(4) 0.5000 1.2202(6) 0.034(3) Uani 1 2 d S TU P A .
C57 C 0.4626(3) 0.4656(2) 1.1764(5) 0.073(3) Uani 1 1 d . U . . .
H57 H 0.4658 0.4411 1.2057 0.088 Uiso 1 1 calc R U . A 1
C59 C 0.4436(4) 0.5000 1.0502(6) 0.037(3) Uani 1 2 d S TU P . .
C63 C 0.3720(4) 0.5000 0.6908(6) 0.027(2) Uani 1 2 d S TU P . .
C64 C 0.2039(7) 0.5000 0.2658(13) 0.174(8) Uani 1 2 d S TU P . .
H64A H 0.1758 0.5000 0.2171 0.261 Uiso 1 2 calc R U P . .
H64B H 0.2046 0.4762 0.2997 0.261 Uiso 0.5 1 calc R U P . .
H64C H 0.2046 0.5238 0.2997 0.261 Uiso 0.5 1 calc R U P . .
C65 C 0.2878(9) 0.5344(5) 0.9464(12) 0.143(10) Uani 0.5 1 d D U P B -1
H65A H 0.3064 0.5540 0.9291 0.214 Uiso 0.5 1 calc R U P B -1
H65B H 0.2933 0.5369 1.0068 0.214 Uiso 0.5 1 calc R U P B -1
H65C H 0.2553 0.5391 0.9157 0.214 Uiso 0.5 1 calc R U P B -1
C66 C 0.3197(7) 0.4680(6) 0.9967(9) 0.100(7) Uani 0.5 1 d D U P B -1
H66A H 0.3344 0.4458 0.9776 0.150 Uiso 0.5 1 calc R U P B -1
H66B H 0.2954 0.4577 1.0167 0.150 Uiso 0.5 1 calc R U P B -1
H66C H 0.3425 0.4820 1.0426 0.150 Uiso 0.5 1 calc R U P B -1
N6 N 0.3001(4) 0.4951(5) 0.9281(5) 0.092(5) Uani 0.5 1 d D U P B -1
C51 C 0.2918(6) 0.4825(4) 0.8500(7) 0.084(6) Uani 0.5 1 d D U P B -1
H51 H 0.3008 0.4561 0.8424 0.101 Uiso 0.5 1 calc R U P B -1
O15 O 0.2735(3) 0.5022(9) 0.7871(5) 0.074(3) Uani 0.5 1 d D U P B -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 74.4(3) 5_666 .
O9 Th1 O2 82.71(18) 5_666 2_656
O9 Th1 O2 143.82(18) . 2_656
O9 Th1 O2 143.82(18) 5_666 .
O9 Th1 O2 82.72(18) . .
O2 Th1 O2 129.4(2) 2_656 .
O9 Th1 O4 143.94(18) 5_666 1_556
O9 Th1 O4 109.43(19) . 1_556
O2 Th1 O4 74.18(17) 2_656 1_556
O2 Th1 O4 70.18(16) . 1_556
O9 Th1 O4 109.43(19) 5_666 2_655
O9 Th1 O4 143.94(18) . 2_655
O2 Th1 O4 70.18(16) 2_656 2_655
O2 Th1 O4 74.18(17) . 2_655
O4 Th1 O4 88.5(3) 1_556 2_655
O9 Th1 O10 78.17(17) 5_666 6_564
O9 Th1 O10 76.18(17) . 6_564
O2 Th1 O10 126.27(15) 2_656 6_564
O2 Th1 O10 69.29(15) . 6_564
O4 Th1 O10 137.89(15) 1_556 6_564
O4 Th1 O10 69.95(15) 2_655 6_564
O9 Th1 O10 76.18(17) 5_666 5_667
O9 Th1 O10 78.16(17) . 5_667
O2 Th1 O10 69.29(15) 2_656 5_667
O2 Th1 O10 126.27(15) . 5_667
O4 Th1 O10 69.95(15) 1_556 5_667
O4 Th1 O10 137.89(15) 2_655 5_667
O10 Th1 O10 147.6(2) 6_564 5_667
O9 Th1 O3 62.82(16) 5_666 2_655
O9 Th1 O3 126.69(16) . 2_655
O2 Th1 O3 60.96(14) 2_656 2_655
O2 Th1 O3 114.21(15) . 2_655
O4 Th1 O3 123.87(17) 1_556 2_655
O4 Th1 O3 46.86(16) 2_655 2_655
O10 Th1 O3 65.61(14) 6_564 2_655
O10 Th1 O3 117.53(14) 5_667 2_655
O9 Th1 O3 126.69(16) 5_666 1_556
O9 Th1 O3 62.82(16) . 1_556
O2 Th1 O3 114.21(15) 2_656 1_556
O2 Th1 O3 60.96(14) . 1_556
O4 Th1 O3 46.86(16) 1_556 1_556
O4 Th1 O3 123.87(17) 2_655 1_556
O10 Th1 O3 117.53(14) 6_564 1_556
O10 Th1 O3 65.61(14) 5_667 1_556
O3 Th1 O3 169.87(19) 2_655 1_556
O9 Th1 C48 86.7(2) 5_666 2_655
O9 Th1 C48 139.31(19) . 2_655
O2 Th1 C48 64.50(17) 2_656 2_655
O2 Th1 C48 93.1(2) . 2_655
O4 Th1 C48 107.0(2) 1_556 2_655
O4 Th1 C48 22.74(18) 2_655 2_655
O10 Th1 C48 64.69(17) 6_564 2_655
O10 Th1 C48 132.29(17) 5_667 2_655
O3 Th1 C48 24.17(17) 2_655 2_655
O3 Th1 C48 146.6(2) 1_556 2_655
O9 Th1 C48 139.31(19) 5_666 1_556
O9 Th1 C48 86.7(2) . 1_556
O2 Th1 C48 93.14(19) 2_656 1_556
O2 Th1 C48 64.50(17) . 1_556
O4 Th1 C48 22.74(18) 1_556 1_556
O4 Th1 C48 107.0(2) 2_655 1_556
O10 Th1 C48 132.29(17) 6_564 1_556
O10 Th1 C48 64.69(17) 5_667 1_556
O3 Th1 C48 146.6(2) 2_655 1_556
O3 Th1 C48 24.17(17) 1_556 1_556
C48 Th1 C48 127.8(3) 2_655 1_556
C1 O1 Th2 130.4(5) . .
O2 C1 O1 125.1(7) . .
O2 C1 C2 114.3(7) . .
O1 C1 C2 120.4(8) . .
C34 N1 C31 105.7(6) . .
O9 Th2 O6 139.62(13) . 4_545
O9 Th2 O6 139.62(13) . 7_565
O6 Th2 O6 80.6(2) 4_545 7_565
O9 Th2 O3 72.26(14) . 1_556
O6 Th2 O3 139.07(16) 4_545 1_556
O6 Th2 O3 70.81(18) 7_565 1_556
O9 Th2 O3 72.26(14) . 6_566
O6 Th2 O3 70.81(18) 4_545 6_566
O6 Th2 O3 139.07(16) 7_565 6_566
O3 Th2 O3 113.9(2) 1_556 6_566
O9 Th2 O1 79.16(16) . .
O6 Th2 O1 123.90(17) 4_545 .
O6 Th2 O1 78.10(16) 7_565 .
O3 Th2 O1 78.58(15) 1_556 .
O3 Th2 O1 142.42(16) 6_566 .
O9 Th2 O1 79.16(16) . 6_565
O6 Th2 O1 78.11(16) 4_545 6_565
O6 Th2 O1 123.90(17) 7_565 6_565
O3 Th2 O1 142.42(16) 1_556 6_565
O3 Th2 O1 78.58(15) 6_566 6_565
O1 Th2 O1 72.4(2) . 6_565
O9 Th2 O11 101.7(2) . .
O6 Th2 O11 78.74(18) 4_545 .
O6 Th2 O11 78.74(18) 7_565 .
O3 Th2 O11 67.63(13) 1_556 .
O3 Th2 O11 67.63(13) 6_566 .
O1 Th2 O11 143.75(11) . .
O1 Th2 O11 143.75(11) 6_565 .
O9 Th2 O13 132.6(3) . .
O6 Th2 O13 60.99(19) 4_545 .
O6 Th2 O13 60.99(19) 7_565 .
O3 Th2 O13 122.61(11) 1_556 .
O3 Th2 O13 122.61(12) 6_566 .
O1 Th2 O13 63.2(2) . .
O1 Th2 O13 63.2(2) 6_565 .
O11 Th2 O13 125.7(3) . .
O9 Th2 Th1 27.22(2) . .
O6 Th2 Th1 164.98(13) 4_545 .
O6 Th2 Th1 112.50(13) 7_565 .
O3 Th2 Th1 46.88(12) 1_556 .
O3 Th2 Th1 94.17(12) 6_566 .
O1 Th2 Th1 68.04(12) . .
O1 Th2 Th1 99.14(11) 6_565 .
O11 Th2 Th1 96.09(16) . .
O13 Th2 Th1 131.13(17) . .
O9 Th2 Th1 27.22(2) . 5_666
O6 Th2 Th1 112.50(13) 4_545 5_666
O6 Th2 Th1 164.98(13) 7_565 5_666
O3 Th2 Th1 94.17(12) 1_556 5_666
O3 Th2 Th1 46.88(12) 6_566 5_666
O1 Th2 Th1 99.14(11) . 5_666
O1 Th2 Th1 68.04(12) 6_565 5_666
O11 Th2 Th1 96.09(16) . 5_666
O13 Th2 Th1 131.13(17) . 5_666
Th1 Th2 Th1 53.616(10) . 5_666
C1 O2 Th1 134.2(5) . .
C3 C2 C5 120.1(7) . .
C3 C2 C1 122.9(8) . .
C5 C2 C1 116.9(8) . .
C9 N2 C12 107.9(6) . .
O12 Th3 O5 81.44(17) . 4_545
O12 Th3 O5 81.44(17) . 7_565
O5 Th3 O5 76.6(2) 4_545 7_565
O12 Th3 O14 148.4(2) . .
O5 Th3 O14 73.9(2) 4_545 .
O5 Th3 O14 73.9(2) 7_565 .
O12 Th3 O7 130.91(17) . 4_546
O5 Th3 O7 92.97(19) 4_545 4_546
O5 Th3 O7 144.70(19) 7_565 4_546
O14 Th3 O7 70.8(2) . 4_546
O12 Th3 O7 130.91(18) . 7_566
O5 Th3 O7 144.70(19) 4_545 7_566
O5 Th3 O7 92.97(19) 7_565 7_566
O14 Th3 O7 70.8(2) . 7_566
O7 Th3 O7 76.2(3) 4_546 7_566
O12 Th3 O15 77.7(3) . .
O5 Th3 O15 137.7(6) 4_545 .
O5 Th3 O15 134.6(6) 7_565 .
O14 Th3 O15 133.9(3) . .
O7 Th3 O15 74.4(5) 4_546 .
O7 Th3 O15 72.2(5) 7_566 .
O12 Th3 O8 80.11(16) . 7_566
O5 Th3 O8 145.65(18) 4_545 7_566
O5 Th3 O8 72.22(18) 7_565 7_566
O14 Th3 O8 109.91(15) . 7_566
O7 Th3 O8 120.9(2) 4_546 7_566
O7 Th3 O8 52.2(2) 7_566 7_566
O15 Th3 O8 64.8(7) . 7_566
O12 Th3 O8 80.11(16) . 4_546
O5 Th3 O8 72.22(17) 4_545 4_546
O5 Th3 O8 145.65(18) 7_565 4_546
O14 Th3 O8 109.91(15) . 4_546
O7 Th3 O8 52.2(2) 4_546 4_546
O7 Th3 O8 120.9(2) 7_566 4_546
O15 Th3 O8 68.2(7) . 4_546
O8 Th3 O8 131.8(3) 7_566 4_546
O12 Th3 C20 105.0(2) . 7_566
O5 Th3 C20 159.2(2) 4_545 7_566
O5 Th3 C20 84.8(2) 7_565 7_566
O14 Th3 C20 92.3(2) . 7_566
O7 Th3 C20 97.1(3) 4_546 7_566
O7 Th3 C20 26.2(2) 7_566 7_566
O15 Th3 C20 62.9(6) . 7_566
O8 Th3 C20 26.4(2) 7_566 7_566
O8 Th3 C20 128.0(2) 4_546 7_566
O12 Th3 C20 105.0(2) . 4_546
O5 Th3 C20 84.8(2) 4_545 4_546
O5 Th3 C20 159.2(2) 7_565 4_546
O14 Th3 C20 92.3(2) . 4_546
O7 Th3 C20 26.2(2) 4_546 4_546
O7 Th3 C20 97.1(3) 7_566 4_546
O15 Th3 C20 66.0(7) . 4_546
O8 Th3 C20 128.0(2) 7_566 4_546
O8 Th3 C20 26.4(2) 4_546 4_546
C20 Th3 C20 111.7(4) 7_566 4_546
C48 O3 Th2 176.6(5) . 1_554
C48 O3 Th1 83.6(5) . 1_554
Th2 O3 Th1 95.35(15) 1_554 1_554
C2 C3 C4 119.2(8) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C21 N3 C24 105.8(6) . .
C48 O4 Th1 106.7(5) . 1_554
C7 C4 C3 120.8(8) . .
C7 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C29 N4 C26 108.7(6) . .
C41 O5 Th3 147.7(5) . 7_565
C52 N5 C53 118.8(18) . .
C52 N5 C64 123.8(16) . .
C53 N5 C64 117.5(15) . .
C2 C5 C6 119.7(8) . .
C2 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 120.6(9) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C41 O6 Th2 152.2(5) . 7_565
C9 C8 C34 127.0(7) . .
C9 C8 C7 114.3(7) . .
C34 C8 C7 118.5(7) . .
C20 O8 Th3 91.6(5) . 7_566
C6 C7 C4 119.2(8) . .
C6 C7 C8 118.1(8) . .
C4 C7 C8 122.7(8) . .
C20 O7 Th3 94.0(6) . 7_566
Th2 O9 Th1 126.11(14) . .
Th2 O9 Th1 126.11(14) . 5_666
Th1 O9 Th1 105.6(3) . 5_666
C59 N9 C57 118.7(7) . .
C59 C58 C57 118.7(7) . .
C59 C58 H58 120.7 . .
C57 C58 H58 120.7 . .
C8 C9 N2 124.4(7) . .
C8 C9 C10 127.8(7) . .
N2 C9 C10 107.6(7) . .
C11 C10 C9 108.5(8) . .
C11 C10 H10 125.8 . .
C9 C10 H10 125.8 . .
C55 O10 Th1 133.0(5) . 5_667
C10 C11 C12 108.8(8) . .
C10 C11 H11 125.6 . .
C12 C11 H11 125.6 . .
C63 O11 Th2 138.0(7) . .
C63 O12 Th3 177.6(7) . .
C13 C12 N2 125.5(7) . .
C13 C12 C11 127.0(8) . .
N2 C12 C11 107.2(7) . .
C12 C13 C21 124.8(7) . .
C12 C13 C14 117.6(7) . .
C21 C13 C14 117.5(7) . .
C52 O13 Th2 131.3(11) . .
C16 C15 C14 119.2(10) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C19 C14 C15 118.2(9) . .
C19 C14 C13 121.7(9) . .
C15 C14 C13 120.2(9) . .
Th3 O14 H14A 120.0 . .
Th3 O14 H14B 120.0 . .
H14A O14 H14B 120.0 . .
C17 C18 C19 118.6(10) . .
C17 C18 H18 120.7 . .
C19 C18 H18 120.7 . .
C18 C17 C16 119.8(9) . .
C18 C17 C20 120.1(9) . .
C16 C17 C20 120.1(9) . .
C17 C16 C15 121.1(10) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C14 C19 C18 123.0(10) . .
C14 C19 H19 118.5 . .
C18 C19 H19 118.5 . .
O7 C20 O8 120.6(8) . .
O7 C20 C17 119.5(10) . .
O8 C20 C17 119.9(9) . .
O7 C20 Th3 59.8(5) . 7_566
O8 C20 Th3 62.0(4) . 7_566
C17 C20 Th3 166.2(6) . 7_566
N3 C21 C13 125.3(7) . .
N3 C21 C22 111.0(7) . .
C13 C21 C22 123.7(7) . .
C22 C23 C24 107.7(7) . .
C22 C23 H23 126.1 . .
C24 C23 H23 126.1 . .
C23 C22 C21 105.7(7) . .
C23 C22 H22 127.2 . .
C21 C22 H22 127.2 . .
N3 C24 C25 126.0(7) . .
N3 C24 C23 109.7(7) . .
C25 C24 C23 124.2(7) . .
C26 C25 C24 125.5(7) . .
C26 C25 C35 118.5(7) . .
C24 C25 C35 116.0(7) . .
N4 C26 C25 125.0(7) . .
N4 C26 C27 107.4(7) . .
C25 C26 C27 127.2(7) . .
C27 C28 C29 107.8(7) . .
C27 C28 H28 126.1 . .
C29 C28 H28 126.1 . .
C28 C27 C26 108.1(7) . .
C28 C27 H27 126.0 . .
C26 C27 H27 126.0 . .
N4 C29 C30 126.0(6) . .
N4 C29 C28 108.0(6) . .
C30 C29 C28 125.9(7) . .
C29 C30 C31 125.4(7) . .
C29 C30 C42 116.6(6) . .
C31 C30 C42 118.0(6) . .
N1 C31 C30 125.3(7) . .
N1 C31 C32 109.5(6) . .
C30 C31 C32 125.3(7) . .
C33 C32 C31 107.9(7) . .
C33 C32 H32 126.0 . .
C31 C32 H32 126.0 . .
C32 C33 C34 106.6(7) . .
C32 C33 H33 126.7 . .
C34 C33 H33 126.7 . .
N1 C34 C8 125.3(7) . .
N1 C34 C33 110.3(7) . .
C8 C34 C33 124.3(7) . .
C36 C35 C40 118.4(8) . .
C36 C35 C25 120.0(8) . .
C40 C35 C25 121.6(8) . .
C37 C36 C35 121.6(9) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C36 C37 C38 120.4(9) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C39 C38 C37 118.8(7) . .
C39 C38 C41 120.4(8) . .
C37 C38 C41 120.8(8) . .
C38 C39 C40 120.0(8) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C35 C40 C39 120.7(9) . .
C35 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
O6 C41 O5 124.6(7) . .
O6 C41 C38 118.7(8) . .
O5 C41 C38 116.7(8) . .
C43 C42 C47 119.4(7) . .
C43 C42 C30 119.0(7) . .
C47 C42 C30 121.5(8) . .
C42 C43 C44 121.9(8) . .
C42 C43 H43 119.1 . .
C44 C43 H43 119.1 . .
C45 C44 C43 119.3(8) . .
C45 C44 H44 120.4 . .
C43 C44 H44 120.4 . .
C46 C45 C44 118.6(7) . .
C46 C45 C48 122.8(7) . .
C44 C45 C48 118.6(8) . .
C45 C46 C47 122.0(7) . .
C45 C46 H46 119.0 . .
C47 C46 H46 119.0 . .
C42 C47 C46 118.8(8) . .
C42 C47 H47 120.6 . .
C46 C47 H47 120.6 . .
O4 C48 O3 122.6(7) . .
O4 C48 C45 118.6(8) . .
O3 C48 C45 118.8(8) . .
O4 C48 Th1 50.6(4) . 1_554
O3 C48 Th1 72.2(4) . 1_554
C45 C48 Th1 168.5(6) . 1_554
C62 C49 C54 118.0(12) . .
C62 C49 H49 121.0 . .
C54 C49 H49 121.0 . .
N8 C50 C62 121.7(12) . .
N8 C50 H50 119.2 . .
C62 C50 H50 119.2 . .
C54 C60 N8 122.3(9) . .
C54 C60 C59 122.3(10) . .
N8 C60 C59 115.5(10) . .
C50 C62 C49 120.7(10) . .
C50 C62 C63 118.0(10) . .
C49 C62 C63 121.3(11) . .
C60 C54 C49 120.0(12) . .
C60 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
C50 N8 C60 116.7(10) . .
N5 C52 O13 123.6(19) . .
N5 C52 H52 118.2 . .
O13 C52 H52 118.2 . .
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 126.2(9) 6_565 .
O10 C55 C56 116.9(4) 6_565 .
O10 C55 C56 116.9(4) . .
C57 C56 C57 117.7(10) . 6_565
C57 C56 C55 121.1(5) . .
C57 C56 C55 121.1(5) 6_565 .
C56 C57 N9 121.5(8) . .
C56 C57 C58 121.5(8) . .
C56 C57 H57 119.2 . .
N9 C57 H57 119.2 . .
C58 C59 C58 121.6(9) . 6_565
N9 C59 N9 121.6(9) . 6_565
N9 C59 C60 119.7(9) . .
N9 C59 C60 118.7(9) 6_565 .
O11 C63 O12 124.3(10) . .
O11 C63 C62 121.4(11) . .
O12 C63 C62 114.2(10) . .
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 121.9(9) . .
C51 N6 C66 119.3(9) . .
C65 N6 C66 118.7(8) . .
O15 C51 N6 125.0(12) . .
O15 C51 H51 117.5 . .
N6 C51 H51 117.5 . .
C51 O15 Th3 142.5(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O9 2.291(4) 5_666
Th1 O9 2.291(4) .
Th1 O2 2.404(5) 2_656
Th1 O2 2.404(5) .
Th1 O4 2.498(4) 1_556
Th1 O4 2.498(4) 2_655
Th1 O10 2.519(4) 6_564
Th1 O10 2.519(4) 5_667
Th1 O3 2.967(5) 2_655
Th1 O3 2.967(5) 1_556
Th1 C48 3.097(8) 2_655
Th1 C48 3.097(8) 1_556
O1 C1 1.258(9) .
O1 Th2 2.510(4) .
C1 O2 1.239(9) .
C1 C2 1.509(10) .
N1 C34 1.371(9) .
N1 C31 1.388(9) .
Th2 O9 2.248(7) .
Th2 O6 2.428(5) 4_545
Th2 O6 2.428(5) 7_565
Th2 O3 2.489(5) 1_556
Th2 O3 2.489(5) 6_566
Th2 O1 2.510(4) 6_565
Th2 O11 2.536(7) .
Th2 O13 2.661(9) .
Th2 Th1 4.0467(4) 5_666
C2 C3 1.374(10) .
C2 C5 1.375(10) .
N2 C9 1.390(9) .
N2 C12 1.392(10) .
Th3 O12 2.327(8) .
Th3 O5 2.374(5) 4_545
Th3 O5 2.374(5) 7_565
Th3 O14 2.470(8) .
Th3 O7 2.496(5) 4_546
Th3 O7 2.496(5) 7_566
Th3 O15 2.534(7) .
Th3 O8 2.544(5) 7_566
Th3 O8 2.544(5) 4_546
Th3 C20 2.881(9) 7_566
Th3 C20 2.881(9) 4_546
O3 C48 1.276(9) .
O3 Th2 2.489(5) 1_554
O3 Th1 2.967(5) 1_554
C3 C4 1.400(10) .
C3 H3 0.9500 .
N3 C21 1.365(9) .
N3 C24 1.368(9) .
O4 C48 1.250(9) .
O4 Th1 2.498(4) 1_554
C4 C7 1.372(11) .
C4 H4 0.9500 .
N4 C29 1.382(9) .
N4 C26 1.383(9) .
O5 C41 1.251(9) .
O5 Th3 2.374(5) 7_565
N5 C52 1.285(19) .
N5 C53 1.463(19) .
N5 C64 1.55(2) .
C5 C6 1.393(10) .
C5 H5 0.9500 .
C6 C7 1.370(11) .
C6 H6 0.9500 .
O6 C41 1.244(9) .
O6 Th2 2.428(5) 7_565
C8 C9 1.382(10) .
C8 C34 1.387(10) .
C8 C7 1.501(10) .
O8 C20 1.282(10) .
O8 Th3 2.544(5) 7_566
O7 C20 1.273(10) .
O7 Th3 2.496(5) 7_566
O9 Th1 2.291(4) 5_666
N9 C59 1.333(8) .
N9 C57 1.366(9) .
C58 C59 1.333(8) .
C58 C57 1.366(9) .
C58 H58 0.9500 .
C9 C10 1.428(11) .
C10 C11 1.335(11) .
C10 H10 0.9500 .
O10 C55 1.259(6) .
O10 Th1 2.519(4) 5_667
C11 C12 1.430(11) .
C11 H11 0.9500 .
O11 C63 1.211(11) .
O12 C63 1.253(12) .
C12 C13 1.374(11) .
C13 C21 1.420(10) .
C13 C14 1.494(11) .
O13 C52 1.321(17) .
C15 C16 1.377(12) .
C15 C14 1.390(12) .
C15 H15 0.9500 .
C14 C19 1.343(12) .
O14 H14A 0.9500 .
O14 H14B 0.9500 .
C18 C17 1.350(11) .
C18 C19 1.386(11) .
C18 H18 0.9500 .
C17 C16 1.374(12) .
C17 C20 1.501(12) .
C16 H16 0.9500 .
C19 H19 0.9500 .
C20 Th3 2.881(9) 7_566
C21 C22 1.442(10) .
C23 C22 1.350(10) .
C23 C24 1.441(10) .
C23 H23 0.9500 .
C22 H22 0.9500 .
C24 C25 1.400(10) .
C25 C26 1.386(10) .
C25 C35 1.511(10) .
C26 C27 1.438(10) .
C28 C27 1.363(10) .
C28 C29 1.428(10) .
C28 H28 0.9500 .
C27 H27 0.9500 .
C29 C30 1.392(10) .
C30 C31 1.392(10) .
C30 C42 1.477(10) .
C31 C32 1.446(10) .
C32 C33 1.338(10) .
C32 H32 0.9500 .
C33 C34 1.456(10) .
C33 H33 0.9500 .
C35 C36 1.368(11) .
C35 C40 1.380(11) .
C36 C37 1.365(10) .
C36 H36 0.9500 .
C37 C38 1.382(10) .
C37 H37 0.9500 .
C38 C39 1.381(10) .
C38 C41 1.500(10) .
C39 C40 1.385(10) .
C39 H39 0.9500 .
C40 H40 0.9500 .
C42 C43 1.360(10) .
C42 C47 1.395(10) .
C43 C44 1.398(10) .
C43 H43 0.9500 .
C44 C45 1.393(10) .
C44 H44 0.9500 .
C45 C46 1.378(10) .
C45 C48 1.480(10) .
C46 C47 1.396(10) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 Th1 3.097(8) 1_554
C49 C62 1.411(10) .
C49 C54 1.416(9) .
C49 H49 0.9500 .
C50 N8 1.402(9) .
C50 C62 1.411(10) .
C50 H50 0.9500 .
C60 C54 1.407(10) .
C60 N8 1.409(10) .
C60 C59 1.473(13) .
C62 C63 1.485(14) .
C54 H54 0.9500 .
C52 H52 0.9500 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C55 O10 1.259(6) 6_565
C55 C56 1.515(13) .
C56 C57 1.349(9) .
C56 C57 1.349(9) 6_565
C57 H57 0.9500 .
C59 C58 1.333(8) 6_565
C59 N9 1.333(8) 6_565
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 1.442(9) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
N6 C51 1.328(8) .
C51 O15 1.220(11) .
C51 H51 0.9500 .
