#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:52:23 +0300 (Fri, 05 May 2023) $
#$Revision: 283262 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/20/7712062.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_7712062
loop_
_publ_author_name
'Fu, Yiran'
'Wang, Xue'
'Ju, Yu'
'Zheng, Zhaofa'
'Jian, Jie'
'Li, Zi-Jian'
'Jin, Chan'
'Wang, Jian-Qiang'
'Lin, Jian'
_publ_section_title
;
 A robust thorium-organic framework as a bifunctional platform for iodine
 adsorption and Cr(VI) sensitization.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1177
_journal_page_last               1181
_journal_paper_doi               10.1039/d2dt03623a
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C80 H51 N2 O19 Th3, 6[C3H7NO], 4[H2O],1[NO3]'
_chemical_formula_sum            'C98 H101 N9 O32 Th3'
_chemical_formula_weight         2613.03
_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             2022-12-31
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.8550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   41.8616(9)
_cell_length_b                   26.5661(6)
_cell_length_c                   25.9164(6)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      27.468
_cell_measurement_theta_min      2.308
_cell_volume                     24742.4(10)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            215420
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.057
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.667
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_correction_T_min  0.7842
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0897 after correction.
The Ratio of minimum to maximum transmission is 0.8526.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       block
_exptl_crystal_F_000             10224
_exptl_crystal_size_max          0.171
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.066
_refine_diff_density_max         2.529
_refine_diff_density_min         -1.628
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         29042
_refine_ls_number_restraints     1647
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0477
_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)+(0.0568P)²+171.3201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19542
_reflns_number_total             29042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03623a2.cif
_cod_data_source_block           Th-TCBPA
_cod_depositor_comments          'Adding full bibliography for 7712062.cif.'
_cod_database_code               7712062
_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   0.794
_shelx_estimated_absorpt_t_min   0.573
_olex2_refinement_description
;
1. Restrained distances
 C39-C36
 1.51 with sigma of 0.02
 C38-C30 \\sim C30-C34
 with sigma of 0.02
 C31-C33 \\sim C33-C29
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4.a Me refined with riding coordinates:
 C80(H80A,H80B,H80C)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C61(H61), C55(H55), C25(H25), C21(H21), C24(H24), C46(H46),
 C42(H42), C68(H68), C37(H37), C38(H38), C34(H34), C35(H35), C28(H28), C29(H29),
  C31(H31), C32(H32), C19(H19), C12(H12), C18(H18), C58(H58), C51(H51),
 C52(H52), C76(H76), C77(H77), C73(H73), C74(H74), C45(H45), C43(H43), C63(H63),
  C67(H67), C16(H16), C3(H3), C57(H57), C49(H49), C4(H4), C13(H13), C7(H7),
 C71(H71), C10(H10), C54(H54), C9(H9), C70(H70), C6(H6), C60(H60), C48(H48),
 C64(H64), C15(H15)
4.c Fitted hexagon refined as free rotating group:
 C36(C37,C38,C33,C34,C35), C27(C28,C29,C30,C31,C32), C75(C76,C77,C72,C73,C74)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 0.69821(2) 0.5000 0.38854(2) 0.02623(8) Uani 1 2 d S TU P . .
Th2 Th 0.84133(2) 0.5000 0.42585(2) 0.02541(8) Uani 1 2 d S TU P . .
Th3 Th 0.74892(2) 0.57474(2) 0.32085(2) 0.02881(7) Uani 1 1 d . U . . .
Th4 Th 0.79035(2) 0.57381(2) 0.49453(2) 0.02682(7) Uani 1 1 d . U . . .
O18 O 0.72218(18) 0.5000 0.3256(3) 0.0331(13) Uani 1 2 d S TU P . .
O19 O 0.73021(13) 0.41795(18) 0.3971(2) 0.0327(10) Uani 1 1 d . U . . .
O10 O 0.38307(15) 0.9366(2) 0.4991(2) 0.0504(14) Uani 1 1 d . U . . .
O3 O 0.35106(15) 0.0583(2) 0.3615(2) 0.0461(13) Uani 1 1 d . U . . .
O16 O 0.79870(12) 0.55974(18) 0.41493(19) 0.0290(9) Uani 1 1 d . U . . .
O1 O 0.65308(14) 0.4436(3) 0.3100(2) 0.0578(15) Uani 1 1 d . U . . .
O17 O 0.83125(18) 0.5000 0.5160(3) 0.0317(13) Uani 1 2 d S TU P . .
O8 O 0.68774(15) 0.5565(2) 0.4540(2) 0.0446(12) Uani 1 1 d . U . . .
O21 O 0.9126(2) 0.5000 0.4431(4) 0.090(4) Uani 1 2 d S TU P . .
O15 O 0.75709(16) 0.5000 0.4714(2) 0.0242(11) Uani 1 2 d S TU P . .
O11 O 0.72671(17) 0.6392(2) 1.2308(2) 0.0525(14) Uani 1 1 d . U . . .
O7 O 0.74150(15) 0.5937(2) 0.5184(2) 0.0443(12) Uani 1 1 d . U . . .
O22 O 0.78276(15) 0.5000 0.3176(2) 0.0235(12) Uani 1 2 d S TU P . .
O4 O 0.29941(15) 0.1039(2) 0.3039(2) 0.0475(13) Uani 1 1 d . U . . .
O20 O 0.6277(3) 0.5000 0.3698(5) 0.093(3) Uani 1 2 d S TU P . .
O14 O 0.7600(2) 0.6641(2) 0.3576(3) 0.0675(17) Uani 1 1 d . U . . .
O13 O 0.7812(3) 0.6636(3) 0.4626(4) 0.097(2) Uani 1 1 d . U . . .
O9 O 0.35396(15) 0.8930(2) 0.5354(2) 0.0534(15) Uani 1 1 d . U . . .
O2 O 0.68091(16) 0.4032(3) 0.2688(3) 0.072(2) Uani 1 1 d . U . . .
O12 O 0.72388(15) 0.5582(2) 1.2106(2) 0.0468(13) Uani 1 1 d . U . . .
O6 O 0.32174(15) 0.0590(2) -0.3951(2) 0.0498(14) Uani 1 1 d . U . . .
O5 O 0.3104(2) 0.1383(3) -0.4171(3) 0.089(2) Uani 1 1 d . U . . .
C65 C 0.3824(2) 0.9042(4) 0.5333(4) 0.0506(18) Uani 1 1 d . U . . .
C26 C 0.3301(2) 0.0863(3) 0.3162(3) 0.0420(15) Uani 1 1 d . U . . .
C40 C 0.7080(2) 0.5811(3) 0.5003(4) 0.0416(15) Uani 1 1 d . U . . .
N1 N 0.6075(2) 0.6882(3) 0.7594(3) 0.0656(19) Uani 1 1 d . U . . .
C78 C 0.7183(2) 0.6044(3) 1.1942(3) 0.0451(16) Uani 1 1 d . U . . .
C62 C 0.4162(2) 0.8730(4) 0.5702(4) 0.0519(19) Uani 1 1 d . U . . .
C1 C 0.6555(2) 0.4107(4) 0.2775(4) 0.058(2) Uani 1 1 d . U . . .
C22 C 0.3775(2) 0.0800(3) 0.2845(3) 0.0481(18) Uani 1 1 d . U . . .
H22 H 0.3914 0.0578 0.3173 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3447(2) 0.1018(3) 0.2756(3) 0.0417(15) Uani 1 1 d . U . . .
C53 C 0.5767(2) 0.7212(4) 0.7326(3) 0.0537(18) Uani 1 1 d . U . . .
C2 C 0.6193(2) 0.3824(5) 0.2362(4) 0.078(3) Uani 1 1 d . U . . .
C79 C 0.7643(5) 0.6849(5) 0.4021(7) 0.121(4) Uani 1 1 d . U . . .
C61 C 0.4453(3) 0.8751(5) 0.5599(5) 0.086(3) Uani 1 1 d . U . . .
H61 H 0.4432 0.8957 0.5284 0.104 Uiso 1 1 calc R U . . .
C55 C 0.5466(2) 0.7949(4) 0.6733(4) 0.063(2) Uani 1 1 d . U . . .
H55 H 0.5477 0.8241 0.6531 0.076 Uiso 1 1 calc R U . . .
C56 C 0.5143(2) 0.7837(3) 0.6741(3) 0.0468(17) Uani 1 1 d . U . . .
C41 C 0.6926(2) 0.5944(3) 0.5386(4) 0.0473(17) Uani 1 1 d . U . . .
C47 C 0.6493(2) 0.6368(4) 0.6500(4) 0.063(2) Uani 1 1 d . U . . .
C59 C 0.4809(2) 0.8160(3) 0.6397(3) 0.0468(18) Uani 1 1 d . U . . .
C11 C 0.4575(3) 0.2302(4) 0.0784(4) 0.070(2) Uani 1 1 d . U . . .
C25 C 0.3387(2) 0.1450(4) 0.1907(4) 0.055(2) Uani 1 1 d . U . . .
H25 H 0.3247 0.1676 0.1584 0.066 Uiso 1 1 calc R U . . .
C44 C 0.6644(2) 0.6228(4) 0.6128(3) 0.0537(19) Uani 1 1 d . U . . .
N2 N 0.4274(2) 0.1961(3) 0.0522(3) 0.0645(19) Uani 1 1 d . U . . .
C21 C 0.3898(2) 0.0908(4) 0.2455(3) 0.0487(18) Uani 1 1 d . U . . .
H21 H 0.4115 0.0744 0.2510 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5197(3) 0.2924(5) 0.1353(4) 0.081(3) Uani 1 1 d . U . . .
C24 C 0.3259(2) 0.1324(4) 0.2299(4) 0.054(2) Uani 1 1 d . U . . .
H24 H 0.3031 0.1464 0.2230 0.065 Uiso 1 1 calc R U . . .
C39 C 0.3218(3) 0.1009(5) -0.3795(4) 0.077(2) Uani 1 1 d D U . . .
C20 C 0.3716(2) 0.1247(3) 0.1987(3) 0.0443(16) Uani 1 1 d . U . . .
C5 C 0.5541(3) 0.3236(5) 0.1687(5) 0.093(3) Uani 1 1 d . U . . .
C46 C 0.7151(3) 0.6202(4) 0.5938(4) 0.058(2) Uani 1 1 d . U . . .
H46 H 0.7403 0.6279 0.6069 0.070 Uiso 1 1 calc R U . . .
C17 C 0.3861(2) 0.1395(3) 0.1597(3) 0.0449(17) Uani 1 1 d . U . . .
C69 C 0.6537(3) 0.6513(4) 0.9415(3) 0.063(2) Uani 1 1 d . U . . .
C42 C 0.6579(3) 0.5822(4) 0.5239(4) 0.066(2) Uani 1 1 d . U . . .
H42 H 0.6430 0.5628 0.4887 0.080 Uiso 1 1 calc R U . . .
C68 C 0.6402(3) 0.6981(4) 0.9206(4) 0.069(2) Uani 1 1 d . U . . .
H68 H 0.6402 0.7226 0.9474 0.083 Uiso 1 1 calc R U . . .
C14 C 0.4133(2) 0.1755(4) 0.0874(3) 0.055(2) Uani 1 1 d . U . . .
C36 C 0.3377(2) 0.1161(4) -0.3138(2) 0.093(3) Uani 1 1 d DG U . . .
C37 C 0.3344(3) 0.1639(3) -0.2954(3) 0.158(5) Uani 1 1 d G U . . .
H37 H 0.3219 0.1897 -0.3244 0.190 Uiso 1 1 calc R U . . .
C38 C 0.3493(3) 0.1741(3) -0.2347(3) 0.162(5) Uani 1 1 d DG U . . .
H38 H 0.3470 0.2068 -0.2221 0.194 Uiso 1 1 calc R U . . .
C33 C 0.3675(3) 0.1364(3) -0.1923(2) 0.109(3) Uani 1 1 d DG U . . .
C34 C 0.3709(3) 0.0885(3) -0.2107(3) 0.134(4) Uani 1 1 d DG U . . .
H34 H 0.3833 0.0627 -0.1817 0.161 Uiso 1 1 calc R U . . .
C35 C 0.3559(3) 0.0783(3) -0.2714(4) 0.122(4) Uani 1 1 d G U . . .
H35 H 0.3582 0.0456 -0.2840 0.147 Uiso 1 1 calc R U . . .
C27 C 0.41231(18) 0.1786(3) -0.00769(19) 0.064(2) Uani 1 1 d G U . . .
C28 C 0.4100(2) 0.1278(2) -0.0222(2) 0.100(3) Uani 1 1 d G U . . .
H28 H 0.4182 0.1031 0.0085 0.119 Uiso 1 1 calc R U . . .
C29 C 0.3955(2) 0.1133(2) -0.0816(3) 0.113(4) Uani 1 1 d DG U . . .
H29 H 0.3939 0.0786 -0.0915 0.135 Uiso 1 1 calc R U . . .
C30 C 0.3835(2) 0.1495(2) -0.12654(19) 0.091(3) Uani 1 1 d DG U . . .
C31 C 0.3858(2) 0.2003(2) -0.1120(2) 0.097(3) Uani 1 1 d DG U . . .
H31 H 0.3776 0.2250 -0.1427 0.117 Uiso 1 1 calc R U . . .
C32 C 0.4002(2) 0.2148(2) -0.0526(3) 0.097(3) Uani 1 1 d G U . . .
H32 H 0.4018 0.2495 -0.0427 0.116 Uiso 1 1 calc R U . . .
C19 C 0.3757(2) 0.1673(4) 0.0636(3) 0.051(2) Uani 1 1 d . U . . .
H19 H 0.3589 0.1738 0.0222 0.061 Uiso 1 1 calc R U . . .
C66 C 0.6238(2) 0.6757(4) 0.8211(3) 0.061(2) Uani 1 1 d . U . . .
C12 C 0.4822(3) 0.2329(5) 0.0585(4) 0.087(3) Uani 1 1 d . U . . .
H12 H 0.4780 0.2135 0.0248 0.104 Uiso 1 1 calc R U . . .
C18 C 0.3622(2) 0.1499(3) 0.0987(3) 0.0459(18) Uani 1 1 d . U . . .
H18 H 0.3362 0.1449 0.0812 0.055 Uiso 1 1 calc R U . . .
C58 C 0.5460(3) 0.7125(4) 0.7355(4) 0.068(2) Uani 1 1 d . U . . .
H58 H 0.5457 0.6847 0.7582 0.081 Uiso 1 1 calc R U . . .
C50 C 0.6218(2) 0.6697(4) 0.7238(3) 0.066(2) Uani 1 1 d . U . . .
C51 C 0.5978(3) 0.6612(5) 0.6630(4) 0.086(3) Uani 1 1 d . U . . .
H51 H 0.5717 0.6659 0.6457 0.103 Uiso 1 1 calc R U . . .
C52 C 0.6121(3) 0.6454(5) 0.6268(4) 0.081(3) Uani 1 1 d . U . . .
H52 H 0.5954 0.6406 0.5849 0.097 Uiso 1 1 calc R U . . .
C75 C 0.7005(2) 0.6152(2) 1.12792(18) 0.057(2) Uani 1 1 d G U . . .
C76 C 0.6928(2) 0.57689(18) 1.0866(3) 0.096(4) Uani 1 1 d G U . . .
H76 H 0.6982 0.5429 1.0997 0.115 Uiso 1 1 calc R U . . .
C77 C 0.6773(2) 0.5883(2) 1.0260(2) 0.099(4) Uani 1 1 d G U . . .
H77 H 0.6721 0.5622 0.9977 0.119 Uiso 1 1 calc R U . . .
C72 C 0.6695(2) 0.6380(2) 1.00679(18) 0.067(2) Uani 1 1 d G U . . .
C73 C 0.6772(3) 0.67631(19) 1.0481(3) 0.110(4) Uani 1 1 d G U . . .
H73 H 0.6719 0.7103 1.0350 0.132 Uiso 1 1 calc R U . . .
C74 C 0.6927(2) 0.6649(2) 1.1087(2) 0.107(4) Uani 1 1 d G U . . .
H74 H 0.6980 0.6910 1.1370 0.128 Uiso 1 1 calc R U . . .
C45 C 0.6998(2) 0.6344(4) 0.6292(4) 0.060(2) Uani 1 1 d . U . . .
H45 H 0.7148 0.6526 0.6655 0.072 Uiso 1 1 calc R U . . .
C43 C 0.6427(3) 0.5977(5) 0.5598(4) 0.072(3) Uani 1 1 d . U . . .
H43 H 0.6175 0.5906 0.5468 0.086 Uiso 1 1 calc R U . . .
C63 C 0.4182(2) 0.8401(4) 0.6126(4) 0.066(3) Uani 1 1 d . U . . .
H63 H 0.3974 0.8357 0.6175 0.079 Uiso 1 1 calc R U . . .
C67 C 0.6264(3) 0.7107(4) 0.8611(4) 0.067(2) Uani 1 1 d . U . . .
H67 H 0.6188 0.7443 0.8481 0.081 Uiso 1 1 calc R U . . .
C16 C 0.4238(2) 0.1463(4) 0.1840(4) 0.064(2) Uani 1 1 d . U . . .
H16 H 0.4405 0.1392 0.2253 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5877(3) 0.3921(6) 0.2386(5) 0.111(4) Uani 1 1 d . U . . .
H3 H 0.5885 0.4184 0.2641 0.133 Uiso 1 1 calc R U . . .
C57 C 0.5145(2) 0.7434(4) 0.7057(4) 0.057(2) Uani 1 1 d . U . . .
H57 H 0.4930 0.7357 0.7078 0.069 Uiso 1 1 calc R U . . .
C49 C 0.6589(3) 0.6591(5) 0.7491(4) 0.077(3) Uani 1 1 d . U . . .
H49 H 0.6756 0.6644 0.7908 0.092 Uiso 1 1 calc R U . . .
C4 C 0.5551(3) 0.3657(6) 0.2061(6) 0.115(4) Uani 1 1 d . U . . .
H4 H 0.5336 0.3745 0.2078 0.138 Uiso 1 1 calc R U . . .
C13 C 0.5128(3) 0.2634(5) 0.0869(4) 0.090(3) Uani 1 1 d . U . . .
H13 H 0.5298 0.2645 0.0728 0.108 Uiso 1 1 calc R U . . .
C7 C 0.6182(3) 0.3459(5) 0.1979(5) 0.095(3) Uani 1 1 d . U . . .
H7 H 0.6391 0.3408 0.1934 0.114 Uiso 1 1 calc R U . . .
C71 C 0.6360(3) 0.6258(5) 0.8420(4) 0.078(3) Uani 1 1 d . U . . .
H71 H 0.6340 0.6003 0.8147 0.094 Uiso 1 1 calc R U . . .
C10 C 0.4624(3) 0.2623(4) 0.1223(4) 0.075(3) Uani 1 1 d . U . . .
H10 H 0.4444 0.2635 0.1342 0.090 Uiso 1 1 calc R U . . .
C54 C 0.5777(2) 0.7626(4) 0.7028(4) 0.068(2) Uani 1 1 d . U . . .
H54 H 0.5996 0.7700 0.7018 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4927(3) 0.2931(5) 0.1499(4) 0.082(3) Uani 1 1 d . U . . .
H9 H 0.4950 0.3156 0.1801 0.099 Uiso 1 1 calc R U . . .
C70 C 0.6507(3) 0.6146(5) 0.9016(4) 0.083(3) Uani 1 1 d . U . . .
H70 H 0.6588 0.5813 0.9156 0.100 Uiso 1 1 calc R U . . .
C6 C 0.5860(3) 0.3161(6) 0.1652(5) 0.105(4) Uani 1 1 d . U . . .
H6 H 0.5860 0.2901 0.1401 0.126 Uiso 1 1 calc R U . . .
C60 C 0.4782(3) 0.8471(5) 0.5955(5) 0.082(3) Uani 1 1 d . U . . .
H60 H 0.4984 0.8498 0.5887 0.099 Uiso 1 1 calc R U . . .
C48 C 0.6721(3) 0.6407(4) 0.7134(4) 0.069(3) Uani 1 1 d . U . . .
H48 H 0.6973 0.6304 0.7320 0.083 Uiso 1 1 calc R U . . .
C64 C 0.4505(2) 0.8134(4) 0.6481(4) 0.067(3) Uani 1 1 d . U . . .
H64 H 0.4521 0.7925 0.6791 0.080 Uiso 1 1 calc R U . . .
C15 C 0.4376(2) 0.1635(4) 0.1482(3) 0.064(2) Uani 1 1 d . U . . .
H15 H 0.4637 0.1672 0.1651 0.077 Uiso 1 1 calc R U . . .
C80 C 0.7626(7) 0.7436(6) 0.4095(9) 0.228(10) Uani 1 1 d . U . . .
H80A H 0.7670 0.7510 0.4497 0.342 Uiso 1 1 calc R U . . .
H80B H 0.7817 0.7600 0.4043 0.342 Uiso 1 1 calc R U . . .
H80C H 0.7380 0.7561 0.3791 0.342 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 1.00 0.0380
-1.00 1.00 -1.00 0.0400
-1.00 0.00 0.00 0.0520
0.00 1.00 -1.00 0.0380
0.00 0.00 -1.00 0.0020
0.00 1.00 1.00 0.0430
0.00 -1.00 0.00 0.0200
0.00 -1.00 1.00 0.0330
1.00 -1.00 1.00 0.0300
1.00 0.00 -1.00 0.0390
1.00 1.00 1.00 0.0330
1.00 -1.00 0.00 0.0320
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 Th3 60.900(9) 6_565 . ?
Th3 Th1 Th4 59.759(6) . . ?
Th3 Th1 Th4 90.162(8) 6_565 . ?
O18 Th1 Th3 32.13(5) . 6_565 ?
O18 Th1 Th3 32.13(5) . . ?
O18 Th1 Th4 82.39(14) . . ?
O18 Th1 O19 69.95(11) . 6_565 ?
O18 Th1 O19 69.95(11) . . ?
O18 Th1 O1 80.92(18) . 6_565 ?
O18 Th1 O1 80.92(18) . . ?
O18 Th1 O8 141.24(13) . 6_565 ?
O18 Th1 O8 141.24(13) . . ?
O18 Th1 O20 134.0(3) . . ?
O19 Th1 Th3 37.97(10) 6_565 . ?
O19 Th1 Th3 95.31(10) . . ?
O19 Th1 Th3 37.97(10) . 6_565 ?
O19 Th1 Th3 95.31(10) 6_565 6_565 ?
O19 Th1 Th4 94.80(10) . . ?
O19 Th1 Th4 38.29(10) 6_565 . ?
O19 Th1 O19 120.7(2) 6_565 . ?
O19 Th1 O20 119.65(10) 6_565 . ?
O19 Th1 O20 119.65(10) . . ?
O1 Th1 Th3 71.46(13) 6_565 . ?
O1 Th1 Th3 71.46(13) . 6_565 ?
O1 Th1 Th3 107.53(13) 6_565 6_565 ?
O1 Th1 Th3 107.53(13) . . ?
O1 Th1 Th4 109.75(16) 6_565 . ?
O1 Th1 Th4 161.52(13) . . ?
O1 Th1 O19 138.89(18) . 6_565 ?
O1 Th1 O19 72.04(19) 6_565 6_565 ?
O1 Th1 O19 138.89(18) 6_565 . ?
O1 Th1 O19 72.03(19) . . ?
O1 Th1 O1 75.3(3) . 6_565 ?
O1 Th1 O8 127.58(19) 6_565 6_565 ?
O1 Th1 O8 82.34(19) . 6_565 ?
O1 Th1 O8 127.58(19) . . ?
O1 Th1 O8 82.34(19) 6_565 . ?
O1 Th1 O20 63.3(2) . . ?
O1 Th1 O20 63.3(2) 6_565 . ?
O8 Th1 Th3 160.83(13) . 6_565 ?
O8 Th1 Th3 109.15(13) 6_565 6_565 ?
O8 Th1 Th3 109.15(13) . . ?
O8 Th1 Th3 160.83(13) 6_565 . ?
O8 Th1 Th4 106.26(13) 6_565 . ?
O8 Th1 Th4 70.87(13) . . ?
O8 Th1 O19 137.99(16) 6_565 6_565 ?
O8 Th1 O19 71.69(16) . 6_565 ?
O8 Th1 O19 137.99(16) . . ?
O8 Th1 O19 71.69(16) 6_565 . ?
O8 Th1 O8 74.9(3) . 6_565 ?
O8 Th1 O20 64.3(2) 6_565 . ?
O8 Th1 O20 64.3(2) . . ?
O15 Th1 Th3 81.41(12) . . ?
O15 Th1 Th3 81.41(12) . 6_565 ?
O15 Th1 Th4 31.34(4) . . ?
O15 Th1 O18 90.8(2) . . ?
O15 Th1 O19 69.41(12) . . ?
O15 Th1 O19 69.41(12) . 6_565 ?
O15 Th1 O1 141.08(17) . 6_565 ?
O15 Th1 O1 141.07(17) . . ?
O15 Th1 O8 80.81(17) . . ?
O15 Th1 O8 80.81(17) . 6_565 ?
O15 Th1 O20 135.2(3) . . ?
O20 Th1 Th3 134.75(16) . 6_565 ?
O20 Th1 Th3 134.76(16) . . ?
O20 Th1 Th4 135.08(16) . . ?
Th4 Th2 Th3 59.516(6) . . ?
Th4 Th2 Th3 89.738(8) 6_565 . ?
Th4 Th2 Th4 59.817(8) 6_565 . ?
O10 Th2 Th3 104.15(15) 8_565 . ?
O10 Th2 Th3 158.84(13) 3_545 . ?
O10 Th2 Th4 69.29(13) 3_545 6_565 ?
O10 Th2 Th4 69.29(13) 8_565 . ?
O10 Th2 Th4 109.08(12) 8_565 6_565 ?
O10 Th2 Th4 109.08(12) 3_545 . ?
O10 Th2 O10 86.1(3) 8_565 3_545 ?
O10 Th2 O17 71.56(15) 8_565 . ?
O10 Th2 O17 71.56(15) 3_545 . ?
O10 Th2 O21 66.31(17) 3_545 . ?
O10 Th2 O21 66.31(17) 8_565 . ?
O10 Th2 O22 136.90(15) 3_545 . ?
O10 Th2 O22 136.90(15) 8_565 . ?
O3 Th2 Th3 70.09(13) 3 . ?
O3 Th2 Th3 107.13(12) 8 . ?
O3 Th2 Th4 159.80(13) 8 . ?
O3 Th2 Th4 159.80(13) 3 6_565 ?
O3 Th2 Th4 108.08(14) 8 6_565 ?
O3 Th2 Th4 108.08(14) 3 . ?
O3 Th2 O10 130.78(19) 8 8_565 ?
O3 Th2 O10 130.78(19) 3 3_545 ?
O3 Th2 O10 78.08(18) 8 3_545 ?
O3 Th2 O10 78.08(18) 3 8_565 ?
O3 Th2 O3 78.1(3) 8 3 ?
O3 Th2 O17 140.90(13) 3 . ?
O3 Th2 O17 140.90(13) 8 . ?
O3 Th2 O21 64.62(18) 8 . ?
O3 Th2 O21 64.62(18) 3 . ?
O3 Th2 O22 70.25(15) 3 . ?
O3 Th2 O22 70.25(15) 8 . ?
O16 Th2 Th3 30.69(10) . . ?
O16 Th2 Th3 80.64(11) 6_565 . ?
O16 Th2 Th4 80.35(11) . 6_565 ?
O16 Th2 Th4 30.98(10) 6_565 6_565 ?
O16 Th2 Th4 30.98(10) . . ?
O16 Th2 Th4 80.35(11) 6_565 . ?
O16 Th2 O10 79.75(18) . 8_565 ?
O16 Th2 O10 79.75(18) 6_565 3_545 ?
O16 Th2 O10 140.00(16) 6_565 8_565 ?
O16 Th2 O10 140.00(16) . 3_545 ?
O16 Th2 O3 82.52(18) . 3 ?
O16 Th2 O3 82.52(18) 6_565 8 ?
O16 Th2 O3 137.82(16) . 8 ?
O16 Th2 O3 137.82(16) 6_565 3 ?
O16 Th2 O16 87.5(2) . 6_565 ?
O16 Th2 O17 68.49(14) 6_565 . ?
O16 Th2 O17 68.49(14) . . ?
O16 Th2 O21 136.24(11) . . ?
O16 Th2 O21 136.24(11) 6_565 . ?
O16 Th2 O22 68.01(13) . . ?
O16 Th2 O22 68.01(13) 6_565 . ?
O17 Th2 Th3 93.83(12) . . ?
O17 Th2 Th4 37.89(8) . 6_565 ?
O17 Th2 Th4 37.89(8) . . ?
O17 Th2 O21 121.0(2) . . ?
O17 Th2 O22 118.27(18) . . ?
O21 Th2 Th3 134.71(12) . . ?
O21 Th2 Th4 135.56(11) . 6_565 ?
O21 Th2 Th4 135.56(12) . . ?
O22 Th2 Th3 37.81(7) . . ?
O22 Th2 Th4 93.33(10) . 6_565 ?
O22 Th2 Th4 93.33(10) . . ?
O22 Th2 O21 120.7(2) . . ?
Th4 Th3 Th1 60.203(7) . . ?
O18 Th3 Th1 32.14(13) . . ?
O18 Th3 Th4 82.80(15) . . ?
O18 Th3 O19 70.48(18) . 6_565 ?
O18 Th3 O11 129.8(2) . 1_554 ?
O18 Th3 O22 67.21(17) . . ?
O18 Th3 O4 138.85(19) . 3 ?
O18 Th3 O14 142.3(2) . . ?
O18 Th3 O2 77.5(2) . 6_565 ?
O18 Th3 O12 88.81(19) . 1_554 ?
O18 Th3 C78 110.0(2) . 1_554 ?
O19 Th3 Th1 38.49(11) 6_565 . ?
O19 Th3 Th4 38.46(11) 6_565 . ?
O19 Th3 O11 122.69(16) 6_565 1_554 ?
O19 Th3 O4 139.43(17) 6_565 3 ?
O19 Th3 O14 72.25(18) 6_565 . ?
O19 Th3 O2 71.08(17) 6_565 6_565 ?
O19 Th3 O12 142.92(17) 6_565 1_554 ?
O19 Th3 C78 136.95(19) 6_565 1_554 ?
O16 Th3 Th1 80.85(11) . . ?
O16 Th3 Th4 31.52(11) . . ?
O16 Th3 O18 89.72(19) . . ?
O16 Th3 O19 69.60(15) . 6_565 ?
O16 Th3 O11 140.16(18) . 1_554 ?
O16 Th3 O22 70.80(17) . . ?
O16 Th3 O4 81.44(16) . 3 ?
O16 Th3 O14 82.6(2) . . ?
O16 Th3 O2 140.68(17) . 6_565 ?
O16 Th3 O12 142.92(17) . 1_554 ?
O16 Th3 C78 150.44(19) . 1_554 ?
O11 Th3 Th1 134.12(13) 1_554 . ?
O11 Th3 Th4 140.09(13) 1_554 . ?
O11 Th3 C78 24.8(2) 1_554 1_554 ?
O22 Th3 Th1 93.45(10) . . ?
O22 Th3 Th4 96.39(12) . . ?
O22 Th3 O19 120.83(15) . 6_565 ?
O22 Th3 O11 116.00(17) . 1_554 ?
O22 Th3 O4 71.94(17) . 3 ?
O22 Th3 O14 141.0(2) . . ?
O22 Th3 O2 133.0(2) . 6_565 ?
O22 Th3 O12 74.55(18) . 1_554 ?
O22 Th3 C78 96.1(2) . 1_554 ?
O4 Th3 Th1 160.01(13) 3 . ?
O4 Th3 Th4 106.86(12) 3 . ?
O4 Th3 O11 65.79(18) 3 1_554 ?
O4 Th3 O14 76.5(2) 3 . ?
O4 Th3 O2 131.41(19) 3 6_565 ?
O4 Th3 O12 75.63(18) 3 1_554 ?
O4 Th3 C78 69.2(2) 3 1_554 ?
O14 Th3 Th1 110.22(14) . . ?
O14 Th3 Th4 71.47(15) . . ?
O14 Th3 O11 68.7(2) . 1_554 ?
O14 Th3 O2 85.4(3) . 6_565 ?
O14 Th3 O12 118.83(19) . 1_554 ?
O14 Th3 C78 93.4(2) . 1_554 ?
O2 Th3 Th1 68.55(14) 6_565 . ?
O2 Th3 Th4 109.31(14) 6_565 . ?
O2 Th3 O11 65.64(19) 6_565 1_554 ?
O2 Th3 O12 74.6(2) 6_565 1_554 ?
O2 Th3 C78 67.4(2) 6_565 1_554 ?
O12 Th3 Th1 114.37(13) 1_554 . ?
O12 Th3 Th4 169.57(13) 1_554 . ?
O12 Th3 O11 50.31(18) 1_554 1_554 ?
O12 Th3 C78 25.5(2) 1_554 1_554 ?
C78 Th3 Th1 127.37(16) 1_554 . ?
C78 Th3 Th4 164.88(18) 1_554 . ?
Th3 Th4 Th4 90.361(6) . 6_565 ?
O19 Th4 Th3 38.11(10) 6_565 . ?
O19 Th4 Th4 95.03(11) 6_565 6_565 ?
O19 Th4 O5 121.9(2) 6_565 3_556 ?
O19 Th4 C39 138.8(3) 6_565 3_556 ?
O16 Th4 Th3 31.44(11) . . ?
O16 Th4 Th4 80.62(12) . 6_565 ?
O16 Th4 O19 69.18(14) . 6_565 ?
O16 Th4 O17 70.43(18) . . ?
O16 Th4 O15 88.76(17) . . ?
O16 Th4 O7 141.78(17) . . ?
O16 Th4 O13 85.7(2) . . ?
O16 Th4 O9 79.36(16) . 8_565 ?
O16 Th4 O6 140.64(17) . 3_556 ?
O16 Th4 O5 139.7(2) . 3_556 ?
O16 Th4 C39 149.1(3) . 3_556 ?
O17 Th4 Th3 96.36(14) . . ?
O17 Th4 Th4 37.50(12) . 6_565 ?
O17 Th4 O19 121.29(17) . 6_565 ?
O17 Th4 O7 132.70(18) . . ?
O17 Th4 O13 143.6(2) . . ?
O17 Th4 O6 73.76(19) . 3_556 ?
O17 Th4 O5 116.5(2) . 3_556 ?
O17 Th4 C39 94.7(3) . 3_556 ?
O15 Th4 Th3 81.60(13) . . ?
O15 Th4 Th4 31.49(12) . 6_565 ?
O15 Th4 O19 69.50(17) . 6_565 ?
O15 Th4 O17 68.85(17) . . ?
O15 Th4 O7 77.27(18) . . ?
O15 Th4 O13 139.6(2) . . ?
O15 Th4 O9 142.4(2) . 8_565 ?
O15 Th4 O6 93.25(19) . 3_556 ?
O15 Th4 O5 131.5(2) . 3_556 ?
O15 Th4 C39 111.6(3) . 3_556 ?
O7 Th4 Th3 110.55(13) . . ?
O7 Th4 Th4 102.30(13) . 6_565 ?
O7 Th4 O19 72.60(16) . 6_565 ?
O7 Th4 O13 82.7(2) . . ?
O7 Th4 O6 76.33(18) . 3_556 ?
O7 Th4 O5 65.1(2) . 3_556 ?
O7 Th4 C39 68.0(3) . 3_556 ?
O13 Th4 Th3 73.1(2) . . ?
O13 Th4 Th4 163.4(2) . 6_565 ?
O13 Th4 O19 71.1(2) . 6_565 ?
O13 Th4 O6 115.7(2) . 3_556 ?
O13 Th4 O5 65.9(3) . 3_556 ?
O13 Th4 C39 92.3(3) . 3_556 ?
O9 Th4 Th3 103.61(13) 8_565 . ?
O9 Th4 Th4 110.94(15) 8_565 6_565 ?
O9 Th4 O19 135.07(18) 8_565 6_565 ?
O9 Th4 O17 73.55(19) 8_565 . ?
O9 Th4 O7 131.55(18) 8_565 . ?
O9 Th4 O13 75.4(3) 8_565 . ?
O9 Th4 O6 75.32(19) 8_565 3_556 ?
O9 Th4 O5 66.5(2) 8_565 3_556 ?
O9 Th4 C39 70.3(3) 8_565 3_556 ?
O6 Th4 Th3 170.02(14) 3_556 . ?
O6 Th4 Th4 80.93(14) 3_556 6_565 ?
O6 Th4 O19 147.02(16) 3_556 6_565 ?
O6 Th4 O5 50.1(2) 3_556 3_556 ?
O6 Th4 C39 23.7(3) 3_556 3_556 ?
O5 Th4 Th3 138.96(18) 3_556 . ?
O5 Th4 Th4 130.67(18) 3_556 6_565 ?
O5 Th4 C39 26.4(3) 3_556 3_556 ?
C39 Th4 Th3 165.3(3) 3_556 . ?
C39 Th4 Th4 104.3(3) 3_556 6_565 ?
Th3 O18 Th1 115.72(15) . . ?
Th3 O18 Th1 115.72(15) 6_565 . ?
Th3 O18 Th3 118.3(3) 6_565 . ?
Th3 O19 Th1 103.54(17) 6_565 . ?
Th3 O19 Th4 103.43(16) 6_565 6_565 ?
Th4 O19 Th1 103.24(16) 6_565 . ?
C65 O10 Th2 138.8(5) . 3_455 ?
C26 O3 Th2 135.6(5) . 3_445 ?
Th3 O16 Th2 118.52(18) . . ?
Th3 O16 Th4 117.04(19) . . ?
Th4 O16 Th2 118.01(19) . . ?
C1 O1 Th1 133.7(5) . . ?
Th4 O17 Th2 102.29(16) . . ?
Th4 O17 Th2 102.29(16) 6_565 . ?
Th4 O17 Th4 105.0(2) 6_565 . ?
C40 O8 Th1 135.2(5) . . ?
Th1 O15 Th4 117.40(14) . 6_565 ?
Th1 O15 Th4 117.40(14) . . ?
Th4 O15 Th4 117.0(2) 6_565 . ?
C78 O11 Th3 91.5(5) . 1_556 ?
C40 O7 Th4 138.1(5) . . ?
Th3 O22 Th2 101.67(14) 6_565 . ?
Th3 O22 Th2 101.67(14) . . ?
Th3 O22 Th3 107.3(2) . 6_565 ?
C26 O4 Th3 134.1(5) . 3_445 ?
C79 O14 Th3 134.8(8) . . ?
C79 O13 Th4 129.4(7) . . ?
C65 O9 Th4 137.3(5) . 8_465 ?
C1 O2 Th3 136.2(5) . 6_565 ?
C78 O12 Th3 96.2(5) . 1_556 ?
C39 O6 Th4 98.6(6) . 3_444 ?
C39 O5 Th4 89.1(6) . 3_444 ?
O10 C65 O9 124.2(7) . . ?
O10 C65 C62 118.7(7) . . ?
O9 C65 C62 116.8(8) . . ?
O3 C26 C23 117.6(7) . . ?
O4 C26 O3 125.5(7) . . ?
O4 C26 C23 116.8(7) . . ?
O8 C40 O7 125.0(6) . . ?
O8 C40 C41 117.1(7) . . ?
O7 C40 C41 117.8(7) . . ?
C53 N1 C66 119.2(6) . . ?
C53 N1 C50 118.6(6) . . ?
C50 N1 C66 122.2(6) . . ?
O11 C78 Th3 63.7(4) . 1_556 ?
O11 C78 O12 121.9(7) . . ?
O11 C78 C75 120.7(7) . . ?
O12 C78 Th3 58.3(4) . 1_556 ?
O12 C78 C75 117.3(7) . . ?
C75 C78 Th3 174.7(6) . 1_556 ?
C61 C62 C65 119.9(8) . . ?
C63 C62 C65 121.1(7) . . ?
C63 C62 C61 118.9(8) . . ?
O1 C1 C2 114.9(8) . . ?
O2 C1 O1 128.4(8) . . ?
O2 C1 C2 116.0(8) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(8) . . ?
C22 C23 C26 119.0(7) . . ?
C24 C23 C26 121.6(7) . . ?
C24 C23 C22 119.2(7) . . ?
C58 C53 N1 121.6(9) . . ?
C58 C53 C54 118.6(8) . . ?
C54 C53 N1 119.8(8) . . ?
C3 C2 C1 120.3(8) . . ?
C7 C2 C1 120.3(8) . . ?
C7 C2 C3 119.3(8) . . ?
O14 C79 O13 126.9(12) . . ?
O14 C79 C80 125.2(13) . . ?
O13 C79 C80 106.2(12) . . ?
C62 C61 H61 119.4 . . ?
C62 C61 C60 121.1(9) . . ?
C60 C61 H61 119.4 . . ?
C56 C55 H55 120.2 . . ?
C56 C55 C54 119.6(9) . . ?
C54 C55 H55 120.2 . . ?
C55 C56 C59 119.3(8) . . ?
C57 C56 C55 118.4(7) . . ?
C57 C56 C59 122.3(8) . . ?
C46 C41 C40 119.9(7) . . ?
C42 C41 C40 122.4(8) . . ?
C42 C41 C46 117.7(7) . . ?
C52 C47 C44 122.4(8) . . ?
C52 C47 C48 115.8(7) . . ?
C48 C47 C44 121.7(8) . . ?
C60 C59 C56 119.9(7) . . ?
C60 C59 C64 117.9(7) . . ?
C64 C59 C56 122.0(7) . . ?
C12 C11 N2 120.9(8) . . ?
C10 C11 N2 121.5(7) . . ?
C10 C11 C12 117.6(8) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C20 C25 C24 121.0(8) . . ?
C45 C44 C47 121.0(8) . . ?
C45 C44 C43 118.9(7) . . ?
C43 C44 C47 120.1(8) . . ?
C11 N2 C14 120.0(6) . . ?
C11 N2 C27 121.4(6) . . ?
C27 N2 C14 118.4(6) . . ?
C22 C21 H21 118.9 . . ?
C22 C21 C20 122.2(8) . . ?
C20 C21 H21 118.9 . . ?
C13 C8 C5 122.0(8) . . ?
C9 C8 C5 121.4(8) . . ?
C9 C8 C13 116.5(8) . . ?
C23 C24 C25 121.4(8) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
O6 C39 Th4 57.7(5) . 3_444 ?
O6 C39 O5 122.0(9) . . ?
O6 C39 C36 123.3(11) . . ?
O5 C39 Th4 64.5(5) . 3_444 ?
O5 C39 C36 114.6(9) . . ?
C36 C39 Th4 178.7(9) . 3_444 ?
C25 C20 C17 121.2(8) . . ?
C21 C20 C25 116.0(7) . . ?
C21 C20 C17 122.7(7) . . ?
C4 C5 C8 119.9(9) . . ?
C6 C5 C8 123.5(9) . . ?
C6 C5 C4 116.6(8) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.7(8) . . ?
C45 C46 H46 120.2 . . ?
C18 C17 C20 121.5(7) . . ?
C16 C17 C20 119.9(7) . . ?
C16 C17 C18 118.6(7) . . ?
C68 C69 C72 121.0(8) . . ?
C68 C69 C70 119.3(8) . . ?
C70 C69 C72 119.6(8) . . ?
C41 C42 H42 119.2 . . ?
C41 C42 C43 121.7(9) . . ?
C43 C42 H42 119.2 . . ?
C69 C68 H68 119.5 . . ?
C69 C68 C67 121.1(9) . . ?
C67 C68 H68 119.5 . . ?
C19 C14 N2 121.7(7) . . ?
C19 C14 C15 117.9(7) . . ?
C15 C14 N2 120.4(7) . . ?
C37 C36 C39 124.0(7) . . ?
C37 C36 C35 120.0 . . ?
C35 C36 C39 116.0(7) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C33 120.0 . . ?
C33 C38 H38 120.0 . . ?
C38 C33 C30 117.9(4) . . ?
C34 C33 C38 120.0 . . ?
C34 C33 C30 122.1(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C28 C27 N2 122.9(6) . . ?
C28 C27 C32 120.0 . . ?
C32 C27 N2 117.1(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C33 122.9(3) . . ?
C29 C30 C31 120.0 . . ?
C31 C30 C33 117.1(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 H32 120.0 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.3(7) . . ?
C18 C19 H19 119.3 . . ?
N1 C66 C71 121.2(8) . . ?
C67 C66 N1 120.3(9) . . ?
C67 C66 C71 118.4(7) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.5(8) . . ?
C13 C12 H12 119.7 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.1(7) . . ?
C19 C18 H18 119.5 . . ?
C53 C58 H58 119.2 . . ?
C53 C58 C57 121.7(9) . . ?
C57 C58 H58 119.2 . . ?
C51 C50 N1 119.7(7) . . ?
C49 C50 N1 120.8(8) . . ?
C49 C50 C51 119.6(7) . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(9) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 C51 122.1(9) . . ?
C47 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C76 C75 C78 121.5(5) . . ?
C76 C75 C74 120.0 . . ?
C74 C75 C78 118.4(5) . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C72 120.0 . . ?
C72 C77 H77 120.0 . . ?
C77 C72 C69 120.8(6) . . ?
C73 C72 C69 119.2(6) . . ?
C73 C72 C77 120.0 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C73 C74 H74 120.0 . . ?
C44 C45 C46 121.6(9) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C44 C43 C42 120.3(9) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 119.9(8) . . ?
C64 C63 H63 120.0 . . ?
C68 C67 H67 119.6 . . ?
C66 C67 C68 120.8(10) . . ?
C66 C67 H67 119.6 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C15 120.3(8) . . ?
C15 C16 H16 119.8 . . ?
C2 C3 H3 118.3 . . ?
C4 C3 C2 123.4(10) . . ?
C4 C3 H3 118.3 . . ?
C56 C57 C58 120.8(8) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C50 C49 H49 120.2 . . ?
C50 C49 C48 119.6(8) . . ?
C48 C49 H49 120.2 . . ?
C5 C4 H4 120.8 . . ?
C3 C4 C5 118.5(10) . . ?
C3 C4 H4 120.8 . . ?
C8 C13 H13 119.2 . . ?
C12 C13 C8 121.5(8) . . ?
C12 C13 H13 119.2 . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.7(9) . . ?
C6 C7 H7 120.1 . . ?
C66 C71 H71 120.1 . . ?
C70 C71 C66 119.8(10) . . ?
C70 C71 H71 120.1 . . ?
C11 C10 H10 119.3 . . ?
C11 C10 C9 121.4(8) . . ?
C9 C10 H10 119.3 . . ?
C53 C54 C55 120.8(9) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(9) . . ?
C10 C9 H9 119.1 . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.5(10) . . ?
C71 C70 H70 119.7 . . ?
C5 C6 C7 122.1(10) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C61 C60 H60 120.1 . . ?
C59 C60 C61 119.9(8) . . ?
C59 C60 H60 120.1 . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.5(8) . . ?
C49 C48 H48 118.7 . . ?
C59 C64 H64 119.0 . . ?
C63 C64 C59 122.0(8) . . ?
C63 C64 H64 119.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(8) . . ?
C16 C15 H15 119.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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 Th3 3.9178(4) . ?
Th1 Th3 3.9177(4) 6_565 ?
Th1 Th4 3.9243(4) . ?
Th1 O18 2.314(6) . ?
Th1 O19 2.508(5) . ?
Th1 O19 2.508(5) 6_565 ?
Th1 O1 2.453(5) 6_565 ?
Th1 O1 2.453(5) . ?
Th1 O8 2.466(5) . ?
Th1 O8 2.466(5) 6_565 ?
Th1 O15 2.293(6) . ?
Th1 O20 2.736(10) . ?
Th2 Th3 3.9386(4) . ?
Th2 Th4 3.9324(3) 6_565 ?
Th2 Th4 3.9325(3) . ?
Th2 O10 2.468(5) 3_545 ?
Th2 O10 2.468(5) 8_565 ?
Th2 O3 2.458(5) 3 ?
Th2 O3 2.458(5) 8 ?
Th2 O16 2.295(5) 6_565 ?
Th2 O16 2.294(5) . ?
Th2 O17 2.577(6) . ?
Th2 O21 2.780(9) . ?
Th2 O22 2.613(5) . ?
Th3 Th4 3.9068(3) . ?
Th3 O18 2.313(3) . ?
Th3 O19 2.479(4) 6_565 ?
Th3 O16 2.288(4) . ?
Th3 O11 2.649(5) 1_554 ?
Th3 O22 2.466(3) . ?
Th3 O4 2.493(5) 3 ?
Th3 O14 2.511(6) . ?
Th3 O2 2.516(5) 6_565 ?
Th3 O12 2.527(5) 1_554 ?
Th3 C78 2.953(7) 1_554 ?
Th4 Th4 3.9215(5) 6_565 ?
Th4 O19 2.498(5) 6_565 ?
Th4 O16 2.293(4) . ?
Th4 O17 2.472(4) . ?
Th4 O15 2.299(3) . ?
Th4 O7 2.478(5) . ?
Th4 O13 2.488(8) . ?
Th4 O9 2.470(5) 8_565 ?
Th4 O6 2.492(5) 3_556 ?
Th4 O5 2.630(7) 3_556 ?
Th4 C39 2.915(9) 3_556 ?
O18 Th3 2.313(3) 6_565 ?
O19 Th3 2.479(4) 6_565 ?
O19 Th4 2.498(5) 6_565 ?
O10 Th2 2.468(5) 3_455 ?
O10 C65 1.249(10) . ?
O3 Th2 2.458(5) 3_445 ?
O3 C26 1.284(9) . ?
O1 C1 1.253(10) . ?
O17 Th4 2.472(4) 6_565 ?
O8 C40 1.243(9) . ?
O15 Th4 2.299(3) 6_565 ?
O11 Th3 2.649(5) 1_556 ?
O11 C78 1.239(10) . ?
O7 C40 1.273(9) . ?
O22 Th3 2.466(3) 6_565 ?
O4 Th3 2.493(5) 3_445 ?
O4 C26 1.247(9) . ?
O14 C79 1.205(14) . ?
O13 C79 1.464(15) . ?
O9 Th4 2.470(5) 8_465 ?
O9 C65 1.254(9) . ?
O2 Th3 2.516(5) 6_565 ?
O2 C1 1.212(10) . ?
O12 Th3 2.527(5) 1_556 ?
O12 C78 1.280(10) . ?
O6 Th4 2.492(5) 3_444 ?
O6 C39 1.184(12) . ?
O5 Th4 2.630(7) 3_444 ?
O5 C39 1.298(13) . ?
C65 C62 1.487(10) . ?
C26 C23 1.517(9) . ?
C40 C41 1.477(9) . ?
N1 C53 1.412(9) . ?
N1 C66 1.419(9) . ?
N1 C50 1.419(9) . ?
C78 Th3 2.953(7) 1_556 ?
C78 C75 1.508(8) . ?
C62 C61 1.375(12) . ?
C62 C63 1.373(12) . ?
C1 C2 1.532(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(11) . ?
C22 C21 1.378(9) . ?
C23 C24 1.315(11) . ?
C53 C58 1.345(12) . ?
C53 C54 1.357(13) . ?
C2 C3 1.380(13) . ?
C2 C7 1.371(13) . ?
C79 C80 1.58(2) . ?
C61 H61 0.9500 . ?
C61 C60 1.414(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(12) . ?
C55 C54 1.412(11) . ?
C56 C59 1.485(10) . ?
C56 C57 1.347(12) . ?
C41 C46 1.424(12) . ?
C41 C42 1.337(12) . ?
C47 C44 1.448(10) . ?
C47 C52 1.368(12) . ?
C47 C48 1.418(11) . ?
C59 C60 1.369(12) . ?
C59 C64 1.402(11) . ?
C11 N2 1.412(10) . ?
C11 C12 1.373(11) . ?
C11 C10 1.350(12) . ?
C25 H25 0.9500 . ?
C25 C24 1.411(10) . ?
C25 C20 1.392(11) . ?
C44 C45 1.352(12) . ?
C44 C43 1.369(12) . ?
N2 C14 1.423(9) . ?
N2 C27 1.422(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(11) . ?
C8 C5 1.495(12) . ?
C8 C13 1.370(12) . ?
C8 C9 1.364(11) . ?
C24 H24 0.9500 . ?
C39 Th4 2.915(9) 3_444 ?
C39 C36 1.532(10) . ?
C20 C17 1.472(9) . ?
C5 C4 1.467(15) . ?
C5 C6 1.397(13) . ?
C46 H46 0.9500 . ?
C46 C45 1.414(10) . ?
C17 C18 1.397(10) . ?
C17 C16 1.379(10) . ?
C69 C68 1.358(13) . ?
C69 C72 1.508(8) . ?
C69 C70 1.380(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.432(11) . ?
C68 H68 0.9500 . ?
C68 C67 1.383(10) . ?
C14 C19 1.382(10) . ?
C14 C15 1.405(11) . ?
C36 C37 1.3900 . ?
C36 C35 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C33 1.3900 . ?
C33 C34 1.3900 . ?
C33 C30 1.519(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.374(9) . ?
C66 C67 1.355(13) . ?
C66 C71 1.424(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.369(11) . ?
C18 H18 0.9500 . ?
C58 H58 0.9500 . ?
C58 C57 1.401(11) . ?
C50 C51 1.385(12) . ?
C50 C49 1.372(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.414(11) . ?
C52 H52 0.9500 . ?
C75 C76 1.3900 . ?
C75 C74 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C72 1.3900 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C45 H45 0.9500 . ?
C43 H43 0.9500 . ?
C63 H63 0.9500 . ?
C63 C64 1.378(11) . ?
C67 H67 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.399(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(12) . ?
C57 H57 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.386(10) . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.413(12) . ?
C71 H71 0.9500 . ?
C71 C70 1.371(11) . ?
C10 H10 0.9500 . ?
C10 C9 1.362(11) . ?
C54 H54 0.9500 . ?
C9 H9 0.9500 . ?
C70 H70 0.9500 . ?
C6 H6 0.9500 . ?
C60 H60 0.9500 . ?
C48 H48 0.9500 . ?
C64 H64 0.9500 . ?
C15 H15 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Th1 O1 C1 O2 -14.0(17) . . . . ?
Th1 O1 C1 C2 176.6(7) . . . . ?
Th1 O8 C40 O7 19.7(13) . . . . ?
Th1 O8 C40 C41 -156.8(5) . . . . ?
Th2 O10 C65 O9 5.4(16) 3_455 . . . ?
Th2 O10 C65 C62 179.2(6) 3_455 . . . ?
Th2 O3 C26 O4 25.3(12) 3_445 . . . ?
Th2 O3 C26 C23 -158.0(5) 3_445 . . . ?
Th3 O11 C78 O12 -2.6(8) 1_556 . . . ?
Th3 O11 C78 C75 176.7(7) 1_556 . . . ?
Th3 O4 C26 O3 -30.2(12) 3_445 . . . ?
Th3 O4 C26 C23 153.0(5) 3_445 . . . ?
Th3 O14 C79 O13 31(3) . . . . ?
Th3 O14 C79 C80 -166.5(14) . . . . ?
Th3 O2 C1 O1 19.1(19) 6_565 . . . ?
Th3 O2 C1 C2 -171.6(8) 6_565 . . . ?
Th3 O12 C78 O11 2.7(9) 1_556 . . . ?
Th3 O12 C78 C75 -176.6(6) 1_556 . . . ?
Th4 O7 C40 O8 -10.9(13) . . . . ?
Th4 O7 C40 C41 165.6(5) . . . . ?
Th4 O13 C79 O14 -20(2) . . . . ?
Th4 O13 C79 C80 174.2(12) . . . . ?
Th4 O9 C65 O10 -10.0(16) 8_465 . . . ?
Th4 O9 C65 C62 176.1(6) 8_465 . . . ?
Th4 O6 C39 O5 -5.1(12) 3_444 . . . ?
Th4 O6 C39 C36 179.1(9) 3_444 . . . ?
Th4 O5 C39 O6 4.8(12) 3_444 . . . ?
Th4 O5 C39 C36 -179.1(8) 3_444 . . . ?
O10 C65 C62 C61 -9.3(15) . . . . ?
O10 C65 C62 C63 173.9(10) . . . . ?
O3 C26 C23 C22 8.1(11) . . . . ?
O3 C26 C23 C24 -176.7(8) . . . . ?
O1 C1 C2 C3 -3.0(17) . . . . ?
O1 C1 C2 C7 179.1(12) . . . . ?
O8 C40 C41 C46 176.6(8) . . . . ?
O8 C40 C41 C42 -2.3(13) . . . . ?
O11 C78 C75 C76 176.3(7) . . . . ?
O11 C78 C75 C74 -2.1(10) . . . . ?
O7 C40 C41 C46 -0.1(12) . . . . ?
O7 C40 C41 C42 -179.0(9) . . . . ?
O4 C26 C23 C22 -174.9(7) . . . . ?
O4 C26 C23 C24 0.3(12) . . . . ?
O9 C65 C62 C61 165.0(10) . . . . ?
O9 C65 C62 C63 -11.9(14) . . . . ?
O2 C1 C2 C3 -173.7(13) . . . . ?
O2 C1 C2 C7 8.4(18) . . . . ?
O12 C78 C75 C76 -4.4(10) . . . . ?
O12 C78 C75 C74 177.3(6) . . . . ?
O6 C39 C36 C37 -172.6(9) . . . . ?
O6 C39 C36 C35 6.7(14) . . . . ?
O5 C39 C36 C37 11.3(13) . . . . ?
O5 C39 C36 C35 -169.4(8) . . . . ?
C65 C62 C61 C60 178.0(11) . . . . ?
C65 C62 C63 C64 -176.9(10) . . . . ?
C26 C23 C24 C25 -177.2(8) . . . . ?
C40 C41 C46 C45 177.7(8) . . . . ?
C40 C41 C42 C43 -176.5(9) . . . . ?
N1 C53 C58 C57 -175.8(9) . . . . ?
N1 C53 C54 C55 177.1(9) . . . . ?
N1 C66 C67 C68 176.2(9) . . . . ?
N1 C66 C71 C70 -178.3(10) . . . . ?
N1 C50 C51 C52 176.5(11) . . . . ?
N1 C50 C49 C48 179.6(11) . . . . ?
C78 C75 C76 C77 -178.4(7) . . . . ?
C78 C75 C74 C73 178.4(7) . . . . ?
C62 C61 C60 C59 2(2) . . . . ?
C62 C63 C64 C59 -4.4(18) . . . . ?
C1 C2 C3 C4 -175.3(14) . . . . ?
C1 C2 C7 C6 172.7(12) . . . . ?
C22 C23 C24 C25 -2.0(14) . . . . ?
C22 C21 C20 C25 -4.0(13) . . . . ?
C22 C21 C20 C17 175.2(8) . . . . ?
C23 C22 C21 C20 3.0(13) . . . . ?
C53 N1 C66 C67 -37.1(15) . . . . ?
C53 N1 C66 C71 139.9(10) . . . . ?
C53 N1 C50 C51 -32.8(16) . . . . ?
C53 N1 C50 C49 148.4(11) . . . . ?
C53 C58 C57 C56 -1.5(16) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
C2 C7 C6 C5 3(2) . . . . ?
C61 C62 C63 C64 6.2(17) . . . . ?
C55 C56 C59 C60 17.8(14) . . . . ?
C55 C56 C59 C64 -166.8(10) . . . . ?
C55 C56 C57 C58 -2.0(14) . . . . ?
C56 C55 C54 C53 -1.0(15) . . . . ?
C56 C59 C60 C61 175.5(11) . . . . ?
C56 C59 C64 C63 -174.2(10) . . . . ?
C41 C46 C45 C44 1.9(15) . . . . ?
C41 C42 C43 C44 -4.4(17) . . . . ?
C47 C44 C45 C46 178.8(9) . . . . ?
C47 C44 C43 C42 -177.7(10) . . . . ?
C59 C56 C57 C58 177.2(9) . . . . ?
C11 N2 C14 C19 142.5(10) . . . . ?
C11 N2 C14 C15 -36.4(15) . . . . ?
C11 N2 C27 C28 123.1(9) . . . . ?
C11 N2 C27 C32 -55.7(11) . . . . ?
C11 C12 C13 C8 -1(2) . . . . ?
C11 C10 C9 C8 -1(2) . . . . ?
C25 C20 C17 C18 -35.4(13) . . . . ?
C25 C20 C17 C16 140.6(10) . . . . ?
C44 C47 C52 C51 -177.1(12) . . . . ?
C44 C47 C48 C49 173.0(11) . . . . ?
N2 C11 C12 C13 -175.2(12) . . . . ?
N2 C11 C10 C9 176.1(12) . . . . ?
N2 C14 C19 C18 -176.4(9) . . . . ?
N2 C14 C15 C16 175.9(10) . . . . ?
N2 C27 C28 C29 -178.8(6) . . . . ?
N2 C27 C32 C31 178.8(6) . . . . ?
C21 C22 C23 C26 175.4(8) . . . . ?
C21 C22 C23 C24 0.1(13) . . . . ?
C21 C20 C17 C18 145.5(9) . . . . ?
C21 C20 C17 C16 -38.5(13) . . . . ?
C8 C5 C4 C3 176.7(14) . . . . ?
C8 C5 C6 C7 -179.3(14) . . . . ?
C24 C25 C20 C21 2.1(13) . . . . ?
C24 C25 C20 C17 -177.1(8) . . . . ?
C39 C36 C37 C38 179.3(9) . . . . ?
C39 C36 C35 C34 -179.3(8) . . . . ?
C20 C25 C24 C23 0.9(15) . . . . ?
C20 C17 C18 C19 175.1(9) . . . . ?
C20 C17 C16 C15 -175.8(9) . . . . ?
C5 C8 C13 C12 176.6(14) . . . . ?
C5 C8 C9 C10 -175.6(13) . . . . ?
C46 C41 C42 C43 4.6(15) . . . . ?
C17 C16 C15 C14 1.7(17) . . . . ?
C69 C68 C67 C66 4.5(17) . . . . ?
C69 C72 C73 C74 -178.2(8) . . . . ?
C42 C41 C46 C45 -3.3(14) . . . . ?
C68 C69 C72 C77 168.8(9) . . . . ?
C68 C69 C72 C73 -13.0(13) . . . . ?
C68 C69 C70 C71 3.5(18) . . . . ?
C14 N2 C27 C28 -52.1(11) . . . . ?
C14 N2 C27 C32 129.1(8) . . . . ?
C14 C19 C18 C17 -0.5(15) . . . . ?
C36 C37 C38 C33 0.0 . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C38 C33 C34 0.0 . . . . ?
C37 C38 C33 C30 179.8(8) . . . . ?
C38 C33 C34 C35 0.0 . . . . ?
C38 C33 C30 C29 166.8(5) . . . . ?
C38 C33 C30 C31 -13.4(8) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C30 C31 C32 -179.8(7) . . . . ?
C34 C33 C30 C29 -13.4(9) . . . . ?
C34 C33 C30 C31 166.4(5) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C27 N2 C14 C19 -42.2(14) . . . . ?
C27 N2 C14 C15 138.9(9) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C28 C29 C30 C33 179.8(7) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C33 C34 C35 -179.8(8) . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C19 C14 C15 C16 -3.1(16) . . . . ?
C66 N1 C53 C58 -53.8(14) . . . . ?
C66 N1 C53 C54 126.7(10) . . . . ?
C66 N1 C50 C51 148.7(11) . . . . ?
C66 N1 C50 C49 -30.1(17) . . . . ?
C66 C71 C70 C69 -0.1(18) . . . . ?
C12 C11 N2 C14 149.7(11) . . . . ?
C12 C11 N2 C27 -25.4(17) . . . . ?
C12 C11 C10 C9 -6.0(19) . . . . ?
C18 C17 C16 C15 0.4(15) . . . . ?
C58 C53 C54 C55 -2.4(15) . . . . ?
C50 N1 C53 C58 127.6(11) . . . . ?
C50 N1 C53 C54 -51.9(14) . . . . ?
C50 N1 C66 C67 141.4(11) . . . . ?
C50 N1 C66 C71 -41.6(15) . . . . ?
C50 C51 C52 C47 2(2) . . . . ?
C50 C49 C48 C47 6.2(19) . . . . ?
C51 C50 C49 C48 0.9(19) . . . . ?
C52 C47 C44 C45 152.1(12) . . . . ?
C52 C47 C44 C43 -27.5(17) . . . . ?
C52 C47 C48 C49 -8.9(18) . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C76 C77 C72 C69 178.2(8) . . . . ?
C76 C77 C72 C73 0.0 . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C72 C69 C68 C67 178.6(10) . . . . ?
C72 C69 C70 C71 179.3(10) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C45 C44 C43 C42 2.7(16) . . . . ?
C43 C44 C45 C46 -1.6(16) . . . . ?
C63 C62 C61 C60 -5.1(19) . . . . ?
C67 C66 C71 C70 -1.2(17) . . . . ?
C16 C17 C18 C19 -1.0(14) . . . . ?
C3 C2 C7 C6 -5(2) . . . . ?
C57 C56 C59 C60 -161.5(10) . . . . ?
C57 C56 C59 C64 14.0(14) . . . . ?
C49 C50 C51 C52 -4.8(19) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C13 C8 C5 C4 160.0(14) . . . . ?
C13 C8 C5 C6 -18(2) . . . . ?
C13 C8 C9 C10 7(2) . . . . ?
C7 C2 C3 C4 3(2) . . . . ?
C71 C66 C67 C68 -1.0(16) . . . . ?
C10 C11 N2 C14 -32.5(17) . . . . ?
C10 C11 N2 C27 152.4(11) . . . . ?
C10 C11 C12 C13 7(2) . . . . ?
C54 C53 C58 C57 3.7(16) . . . . ?
C54 C55 C56 C59 -176.1(9) . . . . ?
C54 C55 C56 C57 3.1(14) . . . . ?
C9 C8 C5 C4 -17(2) . . . . ?
C9 C8 C5 C6 164.9(14) . . . . ?
C9 C8 C13 C12 -6(2) . . . . ?
C70 C69 C68 C67 -5.7(17) . . . . ?
C70 C69 C72 C77 -7.0(13) . . . . ?
C70 C69 C72 C73 171.2(9) . . . . ?
C6 C5 C4 C3 -5(2) . . . . ?
C60 C59 C64 C63 1.3(17) . . . . ?
C48 C47 C44 C45 -29.9(16) . . . . ?
C48 C47 C44 C43 150.4(11) . . . . ?
C48 C47 C52 C51 4.9(19) . . . . ?
C64 C59 C60 C61 -0.2(18) . . . . ?
C15 C14 C19 C18 2.5(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.282 -0.537 -0.873 13770.9 2427.5 '48 DMF,32 H2O,8 NO3'
