#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:33:25 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301053 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063718.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_7063718
loop_
_publ_author_name
'Li, Jun-Fei'
'Xu, Jing-Wen'
'Feng, Hui-Jun'
'Liu, Qiao-Yun'
'Wang, Jun-Wen'
_publ_section_title
;
 Thiazolothiazole-based metal--organic frameworks for photocatalytic
 coupling of benzylamine and degradation of organic dyes
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6838
_journal_page_last               6845
_journal_paper_doi               10.1039/D5NJ00340G
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C78 H42 Cd3 N12 O12 S6, 8[C3H7N]'
_chemical_formula_sum            'C102 H98 Cd3 N20 O12 S6'
_chemical_formula_weight         2325.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-09-26
_audit_creation_method
; 
Olex2 1.5 
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) 
;
_audit_update_record
;
2024-11-13 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 132.477(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   45.899(6)
_cell_length_b                   17.4621(17)
_cell_length_c                   33.535(4)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.54
_cell_volume                     19824(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1597
_diffrn_reflns_av_unetI/netI     0.1404
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            122987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.149
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             9488
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.809
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         16745
_refine_ls_number_restraints     1047
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.0797
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.2102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8867
_reflns_number_total             16745
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00340g2.cif
_cod_data_source_block           c2c
_cod_depositor_comments
'Adding full bibliography for 7063718--7063720.cif.'
_cod_database_code               7063718
_shelx_shelxl_version_number     2018/3
_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   0.775
_shelx_estimated_absorpt_t_min   0.651
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups 
2. Rigid bond restraints 
 All non-hydrogen atoms 
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 
3. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
Uanis(N4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 
4.a Aromatic/amide H refined with riding coordinates: 
 C4(H4), C14(H14), C16(H16), C20(H20), C26(H26), C28(H28), C32(H32), C34(H34), 
 C42(H42), C48(H48), C56(H56), C58(H58), C62(H62), C68(H68), C70(H70), C5(H5), 
 C21(H21), C43(H43), C11(H11), C45(H45), C3(H3), C25(H25), C51(H51), C13(H13), 
 C53(H53), C27(H27), C55(H55), C7(H7), C57(H57), C31(H31), C63(H63), C65(H65), 
 C17(H17), C35(H35), C9(H9), C73(H73), C37(H37), C75(H75), C19(H19), C77(H77), 
 C39(H39), C79(H79) 
;
_smtbx_masks_special_details
; 
A solvent mask was calculated and 2040 electrons were 
found in a volume of 7644Å³ in 1 void per unit cell. 
This is consistent with the presence of 
8[C3H7N] per Asymmetric Unit 
which account for 2048 electrons 
per unit cell. 
;
_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.84530(2) 0.91813(3) 0.97962(2) 0.0341(2) Uani 1 1 d . U . . .
Cd3 Cd 0.48889(2) 0.91126(3) 0.68321(2) 0.03143(19) Uani 1 1 d . U . . .
Cd2 Cd 0.82223(2) 0.94928(3) 0.84781(2) 0.0371(2) Uani 1 1 d . U . . .
S1 S 0.44330(7) 0.48560(13) 0.64314(11) 0.0651(8) Uani 1 1 d . U . . .
S4 S 0.88849(7) 0.49141(12) 1.01874(11) 0.0657(8) Uani 1 1 d . U . . .
S6 S 0.77876(8) 0.52462(13) 0.81056(11) 0.0704(8) Uani 1 1 d . U . . .
S3 S 0.53681(7) 0.33765(13) 0.72798(12) 0.0812(10) Uani 1 1 d . U . . .
S2 S 0.79399(8) 0.34522(13) 0.93226(12) 0.0806(9) Uani 1 1 d . U . . .
S5 S 0.87179(8) 0.37550(14) 0.89505(13) 0.0885(10) Uani 1 1 d . U . . .
N1 N 0.82407(17) 0.0850(3) 0.8567(2) 0.0186(12) Uani 1 1 d . U . . .
O1 O 0.54329(15) 0.9104(3) 0.7767(2) 0.0419(13) Uani 1 1 d . U . . .
O4 O 0.91325(16) 0.9217(3) 1.0275(2) 0.0467(14) Uani 1 1 d . U . . .
N4 N 0.84221(18) 0.0532(3) 0.9813(3) 0.0313(15) Uani 1 1 d . U . . .
O6 O 0.57871(15) 0.9105(3) 0.8638(2) 0.0431(14) Uani 1 1 d . U . . .
O8 O 0.75539(16) 0.9485(3) 0.8024(2) 0.0528(15) Uani 1 1 d . U . . .
O10 O 0.78988(16) 0.9252(3) 0.8868(2) 0.0471(14) Uani 1 1 d . U . . .
O12 O 0.46806(17) 0.9132(3) 0.5954(2) 0.0495(15) Uani 1 1 d . U . . .
O3 O 0.87770(16) 0.9412(3) 0.9406(2) 0.0488(14) Uani 1 1 d . U . . .
N6 N 0.48988(19) 0.7799(3) 0.6872(2) 0.0346(15) Uani 1 1 d . U . . .
N8 N 0.8438(2) 0.7861(4) 0.9722(3) 0.0396(16) Uani 1 1 d . U . . .
O7 O 0.86447(17) 1.0828(3) 0.5646(2) 0.0538(16) Uani 1 1 d . U . . .
N10 N 0.8238(2) 0.8175(4) 0.8471(3) 0.0435(16) Uani 1 1 d . U . . .
O2 O 0.53134(18) 0.9285(3) 0.6652(2) 0.0580(16) Uani 1 1 d . U . . .
O9 O 0.86503(18) 0.9598(4) 0.8305(2) 0.0677(18) Uani 1 1 d . U . . .
O5 O 0.80130(18) 1.0778(4) 0.4962(2) 0.0635(17) Uani 1 1 d . U . . .
C46 C 0.5760(2) 0.9118(4) 0.8240(3) 0.0340(17) Uani 1 1 d . U . . .
N5 N 0.4896(2) 0.0425(4) 0.6869(3) 0.0500(18) Uani 1 1 d . U . . .
C4 C 0.4547(2) 0.7396(4) 0.6523(3) 0.044(2) Uani 1 1 d . U . . .
H4 H 0.431125 0.766771 0.629588 0.053 Uiso 1 1 calc R U . . .
N3 N 0.8123(2) 0.5043(4) 0.9470(3) 0.058(2) Uani 1 1 d . U . . .
C6 C 0.6486(2) 0.9208(5) 0.8055(3) 0.0493(19) Uani 1 1 d . U . . .
C8 C 0.7572(3) 0.9347(5) 0.8400(4) 0.0444(19) Uani 1 1 d . U . . .
N11 N 0.8564(2) 0.5334(4) 0.8792(3) 0.064(2) Uani 1 1 d . U . . .
C12 C 0.8228(3) 0.6565(5) 0.8479(3) 0.048(2) Uani 1 1 d . U . . .
C14 C 0.8797(2) 0.6684(4) 1.0101(3) 0.044(2) Uani 1 1 d . U . . .
H14 H 0.903852 0.643344 1.034598 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4535(3) 0.6635(4) 0.6502(3) 0.048(2) Uani 1 1 d . U . . .
H16 H 0.429371 0.638719 0.625320 0.058 Uiso 1 1 calc R U . . .
C18 C 0.8449(2) 0.6278(4) 0.9760(3) 0.0384(18) Uani 1 1 d . U . . .
C20 C 0.6134(2) 0.9178(5) 0.7958(3) 0.048(2) Uani 1 1 d . U . . .
H20 H 0.589229 0.919886 0.760339 0.058 Uiso 1 1 calc R U . . .
O11 O 0.80197(19) 0.9569(4) 0.7625(2) 0.0708(18) Uani 1 1 d . U . . .
C22 C 0.4882(2) 0.6205(4) 0.6850(3) 0.0407(19) Uani 1 1 d . U . . .
C24 C 0.9107(3) 0.9402(4) 0.9891(4) 0.0401(18) Uani 1 1 d . U . . .
N7 N 0.4606(2) 0.3284(4) 0.6583(3) 0.059(2) Uani 1 1 d . U . . .
C26 C 0.5239(3) 0.0800(5) 0.7184(4) 0.057(2) Uani 1 1 d . U . . .
H26 H 0.547152 0.051698 0.740557 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5236(3) 0.6612(4) 0.7206(3) 0.051(2) Uani 1 1 d . U . . .
H28 H 0.547511 0.635212 0.744185 0.061 Uiso 1 1 calc R U . . .
C30 C 0.4923(2) 0.2875(4) 0.6876(3) 0.044(2) Uani 1 1 d . U . . .
C32 C 0.8110(3) 0.7446(5) 0.9405(4) 0.055(2) Uani 1 1 d . U . . .
H32 H 0.787125 0.770656 0.916489 0.066 Uiso 1 1 calc R U . . .
N2 N 0.8703(2) 0.3344(4) 1.0049(3) 0.059(2) Uani 1 1 d . U . . .
C34 C 0.5229(3) 0.7372(4) 0.7207(3) 0.046(2) Uani 1 1 d . U . . .
H34 H 0.546879 0.762729 0.745541 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5019(3) 0.9306(5) 0.6155(4) 0.048(2) Uani 1 1 d . U . . .
C38 C 0.8224(3) 0.5774(5) 0.8489(4) 0.051(2) Uani 1 1 d . U . . .
N9 N 0.5190(2) 0.4949(4) 0.7130(3) 0.067(2) Uani 1 1 d . U . . .
C40 C 0.8386(3) 0.2107(4) 0.9775(3) 0.0423(19) Uani 1 1 d . U . . .
C42 C 0.8585(3) 0.6987(5) 0.8808(3) 0.055(2) Uani 1 1 d . U . . .
H42 H 0.882666 0.673418 0.903447 0.066 Uiso 1 1 calc R U . . .
C44 C 0.8268(3) 0.3233(5) 0.8550(4) 0.0461(19) Uani 1 1 d . U . . .
N46 N 0.7946(2) 0.3663(4) 0.8262(3) 0.0583(19) Uani 1 1 d . U . . .
C48 C 0.8779(3) 0.7464(5) 1.0069(3) 0.049(2) Uani 1 1 d . U . . .
H48 H 0.901381 0.773729 1.030001 0.059 Uiso 1 1 calc R U . . .
C50 C 0.7198(2) 0.9276(5) 0.8285(3) 0.0486(19) Uani 1 1 d . U . . .
C52 C 0.5071(3) 0.9577(5) 0.5785(3) 0.047(2) Uani 1 1 d . U . . .
C54 C 0.4858(3) 0.5365(5) 0.6821(4) 0.055(2) Uani 1 1 d . U . . .
C56 C 0.9470(2) 0.9740(5) 0.9606(3) 0.049(2) Uani 1 1 d . U . . .
H56 H 0.923671 0.969019 0.924701 0.059 Uiso 1 1 calc R U . . .
C58 C 0.8572(3) 0.7758(4) 0.8789(3) 0.055(2) Uani 1 1 d . U . . .
H58 H 0.881114 0.802085 0.901233 0.066 Uiso 1 1 calc R U . . .
C60 C 0.8224(3) 0.4266(5) 0.9578(4) 0.058(2) Uani 1 1 d . U . . .
C62 C 0.7886(3) 0.6995(5) 0.8154(3) 0.058(3) Uani 1 1 d . U . . .
H62 H 0.764291 0.674734 0.792705 0.070 Uiso 1 1 calc R U . . .
C64 C 0.4712(3) 0.4028(4) 0.6678(4) 0.048(2) Uani 1 1 d . U . . .
C66 C 0.6136(2) 0.9122(5) 0.8352(3) 0.0493(19) Uani 1 1 d . U . . .
C68 C 0.5265(3) 0.1606(5) 0.7199(4) 0.062(2) Uani 1 1 d . U . . .
H68 H 0.550956 0.184657 0.742054 0.075 Uiso 1 1 calc R U . . .
C70 C 0.4573(3) 0.0845(5) 0.6571(4) 0.058(3) Uani 1 1 d . U . . .
H70 H 0.433155 0.059230 0.635834 0.070 Uiso 1 1 calc R U . . .
C72 C 0.8268(3) 0.2433(5) 0.8574(4) 0.049(2) Uani 1 1 d . U . . .
C74 C 0.8453(3) 0.5455(5) 0.9772(4) 0.053(2) Uani 1 1 d . U . . .
C76 C 0.4923(3) 0.2031(5) 0.6880(3) 0.054(2) Uani 1 1 d . U . . .
C78 C 0.8438(3) 0.4568(5) 0.8688(4) 0.055(2) Uani 1 1 d . U . . .
C80 C 0.8303(3) 1.0744(5) 0.5460(4) 0.055(2) Uani 1 1 d . U . . .
C5 C 0.4771(3) 0.9600(5) 0.5247(3) 0.053(2) Uani 1 1 d . U . . .
H5 H 0.452387 0.942825 0.510168 0.064 Uiso 1 1 calc R U . . .
C41 C 0.4812(2) 0.9876(5) 0.4887(3) 0.051(2) Uani 1 1 d . U . . .
C21 C 0.7897(3) 0.7764(5) 0.8160(4) 0.061(3) Uani 1 1 d . U . . .
H21 H 0.765833 0.802953 0.793871 0.074 Uiso 1 1 calc R U . . .
C43 C 0.8738(3) 0.0925(4) 1.0074(4) 0.055(2) Uani 1 1 d . U . . .
H43 H 0.897790 0.067179 1.026700 0.066 Uiso 1 1 calc R U . . .
C11 C 0.7934(3) 0.1235(5) 0.8300(3) 0.058(2) Uani 1 1 d . U . . .
H11 H 0.769441 0.097943 0.810180 0.070 Uiso 1 1 calc R U . . .
C45 C 0.8082(3) 0.0872(5) 0.9493(4) 0.055(2) Uani 1 1 d . U . . .
H45 H 0.785510 0.057273 0.928095 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8363(3) 0.9625(6) 0.7816(4) 0.059(2) Uani 1 1 d . U . . .
C47 C 0.8379(3) 0.2941(4) 0.9759(3) 0.0430(19) Uani 1 1 d . U . . .
C3 C 0.4552(3) 1.0180(6) 0.3994(4) 0.068(3) Uani 1 1 d . U . . .
H3 H 0.433907 1.022308 0.362379 0.082 Uiso 1 1 calc R U . . .
C49 C 0.8602(3) 0.4095(4) 0.9940(4) 0.052(2) Uani 1 1 d . U . . .
C25 C 0.7930(3) 0.1996(5) 0.8281(4) 0.055(2) Uani 1 1 d . U . . .
H25 H 0.768741 0.224470 0.805896 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4568(3) 0.1651(5) 0.6553(4) 0.059(2) Uani 1 1 d . U . . .
H51 H 0.433029 0.191894 0.632522 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8734(3) 0.1719(5) 1.0079(4) 0.061(2) Uani 1 1 d . U . . .
H13 H 0.897126 0.198819 1.029194 0.074 Uiso 1 1 calc R U . . .
C53 C 0.8098(3) 0.6662(5) 0.9406(4) 0.066(3) Uani 1 1 d . U . . .
H53 H 0.785864 0.640018 0.917303 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6489(3) 0.9259(5) 0.7632(3) 0.062(2) Uani 1 1 d . U . . .
H27 H 0.625064 0.926543 0.727367 0.074 Uiso 1 1 calc R U . . .
C55 C 0.8042(3) 0.1664(5) 0.9453(4) 0.063(2) Uani 1 1 d . U . . .
H55 H 0.779413 0.189159 0.921901 0.076 Uiso 1 1 calc R U . . .
C7 C 0.8565(3) 1.0392(6) 0.6368(4) 0.069(2) Uani 1 1 d . U . . .
H7 H 0.881941 1.044861 0.650234 0.083 Uiso 1 1 calc R U . . .
C57 C 0.7194(3) 0.9214(5) 0.8689(3) 0.058(2) Uani 1 1 d . U . . .
H57 H 0.743505 0.919980 0.904523 0.069 Uiso 1 1 calc R U . . .
C29 C 0.8410(3) 0.9779(6) 0.7435(4) 0.068(2) Uani 1 1 d . U . . .
C59 C 0.5095(3) 0.4195(5) 0.7029(4) 0.060(2) Uani 1 1 d . U . . .
C15 C 0.9466(2) 0.9621(5) 1.0003(3) 0.0448(19) Uani 1 1 d . U . . .
C61 C 0.6847(3) 0.9170(6) 0.8596(4) 0.064(2) Uani 1 1 d . U . . .
C31 C 0.8606(3) 0.1956(5) 0.8870(4) 0.066(3) Uani 1 1 d . U . . .
H31 H 0.885457 0.217946 0.908146 0.079 Uiso 1 1 calc R U . . .
C63 C 0.6831(3) 0.9297(5) 0.7744(3) 0.055(2) Uani 1 1 d . U . . .
H63 H 0.682609 0.933853 0.746299 0.067 Uiso 1 1 calc R U . . .
C2 C 0.8516(3) 1.0173(6) 0.6708(4) 0.071(2) Uani 1 1 d . U . . .
C65 C 0.8577(3) 0.1186(5) 0.8854(4) 0.067(3) Uani 1 1 d . U . . .
H65 H 0.880538 0.089255 0.905484 0.080 Uiso 1 1 calc R U . . .
C33 C 0.9823(2) 0.9937(5) 0.9727(3) 0.054(2) Uani 1 1 d . U . . .
C67 C 0.8245(3) 1.0532(6) 0.5825(4) 0.068(2) Uani 1 1 d . U . . .
C17 C 0.8090(3) 0.9915(6) 0.6896(4) 0.073(2) Uani 1 1 d . U . . .
H17 H 0.783710 0.987009 0.676718 0.088 Uiso 1 1 calc R U . . .
C69 C 0.8067(3) 0.4413(4) 0.8359(4) 0.053(2) Uani 1 1 d . U . . .
C35 C 1.0168(3) 1.0293(6) 0.9444(4) 0.073(3) Uani 1 1 d . U . . .
H35 H 1.016499 1.038229 0.916753 0.088 Uiso 1 1 calc R U . . .
C71 C 0.8137(3) 1.0123(6) 0.6528(4) 0.069(2) Uani 1 1 d . U . . .
C9 C 0.4493(3) 0.9879(6) 0.4318(3) 0.062(2) Uani 1 1 d . U . . .
H9 H 0.424759 0.968381 0.416433 0.074 Uiso 1 1 calc R U . . .
C73 C 0.7873(3) 1.0445(6) 0.5641(4) 0.083(3) Uani 1 1 d . U . . .
H73 H 0.765410 1.051913 0.527525 0.099 Uiso 1 1 calc R U . . .
C37 C 0.9833(3) 1.0090(6) 0.9317(4) 0.071(2) Uani 1 1 d . U . . .
H37 H 0.960232 1.004619 0.895456 0.085 Uiso 1 1 calc R U . . .
C75 C 0.7817(3) 1.0256(6) 0.5976(4) 0.077(3) Uani 1 1 d . U . . .
H75 H 0.756101 1.021430 0.583749 0.092 Uiso 1 1 calc R U . . .
C19 C 0.8843(3) 1.0026(6) 0.7277(4) 0.077(3) Uani 1 1 d . U . . .
H19 H 0.910003 1.005283 0.741595 0.093 Uiso 1 1 calc R U . . .
C77 C 0.8784(3) 0.9850(6) 0.7613(4) 0.083(3) Uani 1 1 d . U . . .
H77 H 0.900303 0.977400 0.797842 0.099 Uiso 1 1 calc R U . . .
C39 C 0.6840(3) 0.9071(7) 0.8999(4) 0.085(3) Uani 1 1 d . U . . .
H39 H 0.707526 0.900414 0.935508 0.102 Uiso 1 1 calc R U . . .
C79 C 0.6490(3) 0.9070(6) 0.8880(4) 0.084(3) Uani 1 1 d . U . . .
H79 H 0.649102 0.903348 0.915760 0.101 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'
Cd Cd -0.8075 1.2024 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 N4 91.8(2) . 1_565 ?
O4 Cd1 O3 52.63(17) . . ?
O4 Cd1 O5 139.94(19) . 6_576 ?
O4 Cd1 C80 112.8(3) . 6_576 ?
N4 Cd1 O3 85.47(18) 1_565 . ?
N4 Cd1 O5 83.8(2) 1_565 6_576 ?
N4 Cd1 C80 83.2(2) 1_565 6_576 ?
O10 Cd1 O4 130.95(19) . . ?
O10 Cd1 N4 87.2(2) . 1_565 ?
O10 Cd1 O3 78.44(18) . . ?
O10 Cd1 O7 142.6(2) . 6_576 ?
O10 Cd1 O5 88.71(19) . 6_576 ?
O10 Cd1 C80 115.7(3) . 6_576 ?
O3 Cd1 C80 161.3(2) . 6_576 ?
N8 Cd1 O4 91.7(2) . . ?
N8 Cd1 N4 176.0(2) . 1_565 ?
N8 Cd1 O10 89.0(2) . . ?
N8 Cd1 O3 95.0(2) . . ?
N8 Cd1 O7 94.8(2) . 6_576 ?
N8 Cd1 O5 94.8(2) . 6_576 ?
N8 Cd1 C80 97.4(3) . 6_576 ?
O7 Cd1 O4 86.2(2) 6_576 . ?
O7 Cd1 N4 87.6(2) 6_576 1_565 ?
O7 Cd1 O3 137.9(2) 6_576 . ?
O7 Cd1 O5 53.9(2) 6_576 6_576 ?
O7 Cd1 C80 26.9(2) 6_576 6_576 ?
O5 Cd1 O3 163.67(19) 6_576 . ?
O5 Cd1 C80 27.1(2) 6_576 6_576 ?
O1 Cd3 O1 76.77(19) . 2_656 ?
O1 Cd3 O6 129.03(18) . 2_656 ?
O1 Cd3 O12 145.21(19) . . ?
O1 Cd3 O2 91.38(19) . . ?
O1 Cd3 C36 163.1(2) 2_656 . ?
O1 Cd3 C36 118.6(2) . . ?
O6 Cd3 O1 52.26(17) 2_656 2_656 ?
O6 Cd3 O12 85.76(19) 2_656 . ?
O6 Cd3 O2 139.17(19) 2_656 . ?
O6 Cd3 C36 112.0(2) 2_656 . ?
O12 Cd3 O1 138.02(18) . 2_656 ?
O12 Cd3 O2 54.08(19) . . ?
O12 Cd3 C36 27.1(2) . . ?
N6 Cd3 O1 87.4(2) . . ?
N6 Cd3 O1 87.68(19) . 2_656 ?
N6 Cd3 O6 89.9(2) . 2_656 ?
N6 Cd3 O12 93.5(2) . . ?
N6 Cd3 O2 98.7(2) . . ?
N6 Cd3 C36 99.5(2) . . ?
O2 Cd3 O1 166.33(18) . 2_656 ?
O2 Cd3 C36 27.3(2) . . ?
N5 Cd3 O1 88.3(2) 1_565 . ?
N5 Cd3 O1 88.3(2) 1_565 2_656 ?
N5 Cd3 O6 90.4(2) 1_565 2_656 ?
N5 Cd3 O12 91.8(2) 1_565 . ?
N5 Cd3 N6 174.7(2) 1_565 . ?
N5 Cd3 O2 84.5(2) 1_565 . ?
N5 Cd3 C36 85.3(2) 1_565 . ?
N1 Cd2 O10 94.70(17) 1_565 . ?
N1 Cd2 O9 89.4(2) 1_565 . ?
N1 Cd2 C23 90.6(2) 1_565 . ?
O8 Cd2 N1 90.4(2) . 1_565 ?
O8 Cd2 O10 51.56(18) . . ?
O8 Cd2 O3 129.69(19) . . ?
O8 Cd2 O9 140.7(2) . . ?
O8 Cd2 O11 86.6(2) . . ?
O8 Cd2 C23 113.8(3) . . ?
O10 Cd2 C23 164.3(3) . . ?
O3 Cd2 N1 88.76(19) . 1_565 ?
O3 Cd2 O10 78.38(18) . . ?
O3 Cd2 O9 89.6(2) . . ?
O3 Cd2 C23 116.6(3) . . ?
N10 Cd2 N1 175.1(2) . 1_565 ?
N10 Cd2 O8 91.3(2) . . ?
N10 Cd2 O10 82.8(2) . . ?
N10 Cd2 O3 86.6(2) . . ?
N10 Cd2 O9 92.2(2) . . ?
N10 Cd2 O11 91.9(2) . . ?
N10 Cd2 C23 92.9(3) . . ?
O9 Cd2 O10 167.21(19) . . ?
O9 Cd2 C23 27.0(2) . . ?
O11 Cd2 N1 92.7(2) . 1_565 ?
O11 Cd2 O10 137.4(2) . . ?
O11 Cd2 O3 143.7(2) . . ?
O11 Cd2 O9 54.2(2) . . ?
O11 Cd2 C23 27.2(2) . . ?
C54 S1 C64 88.5(4) . . ?
C49 S4 C74 89.1(4) . . ?
C69 S6 C38 89.0(4) . . ?
C59 S3 C30 87.2(4) . . ?
C60 S2 C47 86.9(4) . . ?
C78 S5 C44 87.2(4) . . ?
C11 N1 Cd2 121.6(6) . 1_545 ?
C11 N1 C65 119.7(7) . . ?
C65 N1 Cd2 118.2(5) . 1_545 ?
Cd3 O1 Cd3 103.23(19) . 2_656 ?
C46 O1 Cd3 87.5(5) . 2_656 ?
C46 O1 Cd3 169.2(5) . . ?
C24 O4 Cd1 98.3(5) . . ?
C43 N4 Cd1 119.6(5) . 1_545 ?
C43 N4 C45 119.8(7) . . ?
C45 N4 Cd1 119.7(5) . 1_545 ?
C46 O6 Cd3 98.6(5) . 2_656 ?
C8 O8 Cd2 100.6(5) . . ?
Cd1 O10 Cd2 101.6(2) . . ?
C8 O10 Cd1 169.1(6) . . ?
C8 O10 Cd2 87.4(5) . . ?
C36 O12 Cd3 91.3(5) . . ?
Cd2 O3 Cd1 101.6(2) . . ?
C24 O3 Cd1 87.0(5) . . ?
C24 O3 Cd2 171.3(6) . . ?
C4 N6 Cd3 119.5(5) . . ?
C34 N6 Cd3 124.6(5) . . ?
C34 N6 C4 115.9(6) . . ?
C32 N8 Cd1 124.4(6) . . ?
C32 N8 C48 116.0(7) . . ?
C48 N8 Cd1 119.0(6) . . ?
C80 O7 Cd1 94.5(5) . 6_575 ?
C58 N10 Cd2 123.9(6) . . ?
C58 N10 C21 115.4(7) . . ?
C21 N10 Cd2 120.5(5) . . ?
C36 O2 Cd3 90.6(5) . . ?
C23 O9 Cd2 90.6(6) . . ?
C80 O5 Cd1 90.4(6) . 6_575 ?
O1 C46 O6 121.6(7) . . ?
O1 C46 C66 120.8(7) . . ?
O6 C46 C66 117.5(7) . . ?
C26 N5 Cd3 120.0(6) . 1_545 ?
C70 N5 Cd3 123.2(6) . 1_545 ?
C70 N5 C26 116.7(8) . . ?
N6 C4 H4 118.8 . . ?
C16 C4 N6 122.4(8) . . ?
C16 C4 H4 118.8 . . ?
C74 N3 C60 108.4(7) . . ?
C20 C6 C27 123.2(8) . . ?
C61 C6 C20 117.4(8) . . ?
C61 C6 C27 119.3(8) . . ?
O8 C8 O10 120.4(8) . . ?
O8 C8 C50 118.9(8) . . ?
O10 C8 C50 120.7(8) . . ?
C38 N11 C78 105.8(7) . . ?
C38 C12 C42 122.0(8) . . ?
C62 C12 C38 122.4(8) . . ?
C62 C12 C42 115.6(8) . . ?
C18 C14 H14 120.9 . . ?
C48 C14 H14 120.9 . . ?
C48 C14 C18 118.2(8) . . ?
C4 C16 H16 119.7 . . ?
C4 C16 C22 120.7(8) . . ?
C22 C16 H16 119.7 . . ?
C14 C18 C74 120.3(7) . . ?
C53 C18 C14 119.7(7) . . ?
C53 C18 C74 120.0(8) . . ?
C6 C20 H20 118.8 . . ?
C66 C20 C6 122.5(8) . . ?
C66 C20 H20 118.8 . . ?
C23 O11 Cd2 93.2(6) . . ?
C16 C22 C54 119.3(8) . . ?
C28 C22 C16 116.8(7) . . ?
C28 C22 C54 123.9(8) . . ?
O4 C24 O3 121.3(8) . . ?
O4 C24 C15 119.6(8) . . ?
O3 C24 C15 119.1(8) . . ?
C30 N7 C64 108.2(7) . . ?
N5 C26 H26 118.5 . . ?
N5 C26 C68 123.0(8) . . ?
C68 C26 H26 118.5 . . ?
C22 C28 H28 120.1 . . ?
C34 C28 C22 119.7(8) . . ?
C34 C28 H28 120.1 . . ?
N7 C30 S3 116.2(6) . . ?
N7 C30 C76 123.6(8) . . ?
C76 C30 S3 120.1(6) . . ?
N8 C32 H32 117.6 . . ?
N8 C32 C53 124.8(8) . . ?
C53 C32 H32 117.6 . . ?
C47 N2 C49 108.0(7) . . ?
N6 C34 H34 117.8 . . ?
C28 C34 N6 124.5(8) . . ?
C28 C34 H34 117.8 . . ?
O12 C36 Cd3 61.7(4) . . ?
O12 C36 O2 123.0(8) . . ?
O12 C36 C52 118.0(8) . . ?
O2 C36 Cd3 62.2(5) . . ?
O2 C36 C52 119.0(8) . . ?
C52 C36 Cd3 168.3(6) . . ?
N11 C38 S6 114.4(6) . . ?
C12 C38 S6 122.6(7) . . ?
C12 C38 N11 123.0(8) . . ?
C54 N9 C59 109.1(8) . . ?
C13 C40 C47 120.8(8) . . ?
C13 C40 C55 116.4(7) . . ?
C55 C40 C47 122.7(8) . . ?
C12 C42 H42 120.2 . . ?
C58 C42 C12 119.5(8) . . ?
C58 C42 H42 120.2 . . ?
N46 C44 S5 114.5(6) . . ?
N46 C44 C72 124.5(8) . . ?
C72 C44 S5 121.0(7) . . ?
C44 N46 C69 107.2(8) . . ?
N8 C48 C14 123.7(8) . . ?
N8 C48 H48 118.2 . . ?
C14 C48 H48 118.2 . . ?
C57 C50 C8 122.1(8) . . ?
C57 C50 C63 118.1(8) . . ?
C63 C50 C8 119.7(8) . . ?
C5 C52 C36 122.3(8) . . ?
C5 C52 C3 118.5(8) . 5_676 ?
C3 C52 C36 119.2(8) 5_676 . ?
C22 C54 S1 124.9(7) . . ?
N9 C54 S1 115.4(6) . . ?
N9 C54 C22 119.6(8) . . ?
C15 C56 H56 119.1 . . ?
C15 C56 C33 121.8(8) . . ?
C33 C56 H56 119.1 . . ?
N10 C58 C42 124.6(8) . . ?
N10 C58 H58 117.7 . . ?
C42 C58 H58 117.7 . . ?
N3 C60 S2 131.6(7) . . ?
C49 C60 S2 111.0(6) . . ?
C49 C60 N3 117.4(8) . . ?
C12 C62 H62 119.3 . . ?
C21 C62 C12 121.5(8) . . ?
C21 C62 H62 119.3 . . ?
N7 C64 S1 131.3(7) . . ?
C59 C64 S1 110.5(6) . . ?
C59 C64 N7 118.2(8) . . ?
C20 C66 C46 121.3(8) . . ?
C20 C66 C79 119.9(9) . . ?
C79 C66 C46 118.8(8) . . ?
C26 C68 H68 120.4 . . ?
C76 C68 C26 119.1(9) . . ?
C76 C68 H68 120.4 . . ?
N5 C70 H70 117.7 . . ?
N5 C70 C51 124.6(9) . . ?
C51 C70 H70 117.7 . . ?
C44 C72 C31 125.8(9) . . ?
C25 C72 C44 123.8(9) . . ?
C25 C72 C31 110.3(8) . . ?
N3 C74 S4 114.4(6) . . ?
N3 C74 C18 122.1(8) . . ?
C18 C74 S4 123.5(7) . . ?
C68 C76 C30 122.7(8) . . ?
C51 C76 C30 118.9(8) . . ?
C51 C76 C68 118.4(8) . . ?
N11 C78 S5 128.5(7) . . ?
C69 C78 S5 111.6(7) . . ?
C69 C78 N11 120.0(8) . . ?
O7 C80 Cd1 58.6(4) . 6_575 ?
O7 C80 O5 120.6(8) . . ?
O7 C80 C67 119.2(9) . . ?
O5 C80 Cd1 62.4(5) . 6_575 ?
O5 C80 C67 119.9(9) . . ?
C67 C80 Cd1 167.7(7) . 6_575 ?
C52 C5 H5 118.4 . . ?
C52 C5 C41 123.1(8) . . ?
C41 C5 H5 118.4 . . ?
C41 C41 C5 117.6(10) 5_676 . ?
C41 C41 C9 120.2(10) 5_676 . ?
C9 C41 C5 122.1(8) . . ?
N10 C21 H21 118.3 . . ?
C62 C21 N10 123.4(8) . . ?
C62 C21 H21 118.3 . . ?
N4 C43 H43 119.0 . . ?
N4 C43 C13 121.9(8) . . ?
C13 C43 H43 119.0 . . ?
N1 C11 H11 118.3 . . ?
N1 C11 C25 123.4(9) . . ?
C25 C11 H11 118.3 . . ?
N4 C45 H45 118.6 . . ?
N4 C45 C55 122.9(8) . . ?
C55 C45 H45 118.6 . . ?
O9 C23 Cd2 62.4(5) . . ?
O9 C23 O11 121.9(9) . . ?
O9 C23 C29 121.2(10) . . ?
O11 C23 Cd2 59.5(5) . . ?
O11 C23 C29 116.8(9) . . ?
C29 C23 Cd2 173.1(7) . . ?
N2 C47 S2 116.3(6) . . ?
N2 C47 C40 121.6(8) . . ?
C40 C47 S2 122.0(7) . . ?
C52 C3 H3 119.2 5_676 . ?
C9 C3 C52 121.5(8) . 5_676 ?
C9 C3 H3 119.2 . . ?
N2 C49 S4 131.6(8) . . ?
C60 C49 S4 110.6(6) . . ?
C60 C49 N2 117.8(8) . . ?
C72 C25 H25 118.4 . . ?
C11 C25 C72 123.2(9) . . ?
C11 C25 H25 118.4 . . ?
C70 C51 H51 120.9 . . ?
C76 C51 C70 118.1(8) . . ?
C76 C51 H51 120.9 . . ?
C40 C13 C43 120.4(9) . . ?
C40 C13 H13 119.8 . . ?
C43 C13 H13 119.8 . . ?
C18 C53 C32 117.7(8) . . ?
C18 C53 H53 121.2 . . ?
C32 C53 H53 121.2 . . ?
C6 C27 H27 119.5 . . ?
C63 C27 C6 121.1(8) . . ?
C63 C27 H27 119.5 . . ?
C40 C55 H55 121.0 . . ?
C45 C55 C40 118.1(8) . . ?
C45 C55 H55 121.0 . . ?
C2 C7 H7 119.2 . . ?
C2 C7 C67 121.6(10) . . ?
C67 C7 H7 119.2 . . ?
C50 C57 H57 118.2 . . ?
C50 C57 C61 123.6(8) . . ?
C61 C57 H57 118.2 . . ?
C17 C29 C23 121.8(10) . . ?
C17 C29 C77 117.4(9) . . ?
C77 C29 C23 120.7(9) . . ?
N9 C59 S3 133.3(8) . . ?
C64 C59 S3 110.2(6) . . ?
C64 C59 N9 116.4(8) . . ?
C56 C15 C24 123.0(8) . . ?
C56 C15 C35 117.9(8) . 5_777 ?
C35 C15 C24 119.1(8) 5_777 . ?
C57 C61 C6 117.1(8) . . ?
C39 C61 C6 118.7(8) . . ?
C39 C61 C57 124.2(9) . . ?
C72 C31 H31 119.1 . . ?
C65 C31 C72 121.7(9) . . ?
C65 C31 H31 119.1 . . ?
C50 C63 H63 119.7 . . ?
C27 C63 C50 120.7(8) . . ?
C27 C63 H63 119.7 . . ?
C7 C2 C71 121.0(9) . . ?
C7 C2 C19 122.9(9) . . ?
C71 C2 C19 115.9(9) . . ?
N1 C65 C31 121.6(8) . . ?
N1 C65 H65 119.2 . . ?
C31 C65 H65 119.2 . . ?
C56 C33 C33 119.8(10) . 5_777 ?
C56 C33 C37 122.8(8) . . ?
C33 C33 C37 117.1(10) 5_777 . ?
C7 C67 C80 121.0(9) . . ?
C73 C67 C80 121.5(9) . . ?
C73 C67 C7 117.5(9) . . ?
C29 C17 H17 119.0 . . ?
C29 C17 C71 122.0(9) . . ?
C71 C17 H17 119.0 . . ?
N46 C69 S6 129.6(8) . . ?
C78 C69 S6 110.8(7) . . ?
C78 C69 N46 119.5(8) . . ?
C15 C35 H35 119.0 5_777 . ?
C37 C35 C15 121.9(9) . 5_777 ?
C37 C35 H35 119.0 . . ?
C2 C71 C17 120.4(9) . . ?
C75 C71 C2 116.3(9) . . ?
C75 C71 C17 123.2(9) . . ?
C41 C9 H9 120.6 . . ?
C3 C9 C41 118.8(8) . . ?
C3 C9 H9 120.6 . . ?
C67 C73 H73 119.0 . . ?
C75 C73 C67 121.9(10) . . ?
C75 C73 H73 119.0 . . ?
C33 C37 H37 119.3 . . ?
C35 C37 C33 121.3(9) . . ?
C35 C37 H37 119.3 . . ?
C71 C75 H75 119.3 . . ?
C73 C75 C71 121.4(9) . . ?
C73 C75 H75 119.3 . . ?
C2 C19 H19 119.3 . . ?
C77 C19 C2 121.4(9) . . ?
C77 C19 H19 119.3 . . ?
C29 C77 H77 118.5 . . ?
C19 C77 C29 123.0(10) . . ?
C19 C77 H77 118.5 . . ?
C61 C39 H39 119.6 . . ?
C79 C39 C61 120.9(9) . . ?
C79 C39 H39 119.6 . . ?
C66 C79 H79 119.7 . . ?
C39 C79 C66 120.6(9) . . ?
C39 C79 H79 119.7 . . ?
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
Cd1 O4 2.355(5) . ?
Cd1 N4 2.366(6) 1_565 ?
Cd1 O10 2.340(6) . ?
Cd1 O3 2.591(5) . ?
Cd1 N8 2.316(6) . ?
Cd1 O7 2.348(5) 6_576 ?
Cd1 O5 2.431(6) 6_576 ?
Cd1 C80 2.742(9) 6_576 ?
Cd3 O1 2.584(5) 2_656 ?
Cd3 O1 2.343(5) . ?
Cd3 O6 2.347(5) 2_656 ?
Cd3 O12 2.405(5) . ?
Cd3 N6 2.296(6) . ?
Cd3 O2 2.416(6) . ?
Cd3 N5 2.294(7) 1_565 ?
Cd3 C36 2.732(9) . ?
Cd2 N1 2.382(5) 1_565 ?
Cd2 O8 2.328(6) . ?
Cd2 O10 2.592(5) . ?
Cd2 O3 2.342(6) . ?
Cd2 N10 2.303(6) . ?
Cd2 O9 2.402(6) . ?
Cd2 O11 2.339(6) . ?
Cd2 C23 2.710(9) . ?
S1 C54 1.691(9) . ?
S1 C64 1.728(8) . ?
S4 C74 1.741(9) . ?
S4 C49 1.723(8) . ?
S6 C38 1.741(9) . ?
S6 C69 1.735(9) . ?
S3 C30 1.743(8) . ?
S3 C59 1.702(9) . ?
S2 C60 1.716(9) . ?
S2 C47 1.735(8) . ?
S5 C44 1.776(9) . ?
S5 C78 1.707(9) . ?
N1 C11 1.238(9) . ?
N1 C65 1.283(9) . ?
O1 C46 1.247(9) . ?
O4 C24 1.257(9) . ?
N4 C43 1.275(10) . ?
N4 C45 1.294(9) . ?
O6 C46 1.252(8) . ?
O8 C8 1.231(9) . ?
O10 C8 1.251(9) . ?
O12 C36 1.243(9) . ?
O3 C24 1.270(9) . ?
N6 C4 1.384(9) . ?
N6 C34 1.348(9) . ?
N8 C32 1.325(10) . ?
N8 C48 1.350(10) . ?
O7 C80 1.245(10) . ?
N10 C58 1.347(10) . ?
N10 C21 1.359(10) . ?
O2 C36 1.251(9) . ?
O9 C23 1.229(10) . ?
O5 C80 1.250(10) . ?
C46 C66 1.500(11) . ?
N5 C26 1.331(10) . ?
N5 C70 1.318(10) . ?
C4 H4 0.9300 . ?
C4 C16 1.330(10) . ?
N3 C60 1.402(10) . ?
N3 C74 1.330(10) . ?
C6 C20 1.418(10) . ?
C6 C27 1.430(11) . ?
C6 C61 1.409(12) . ?
C8 C50 1.488(11) . ?
N11 C38 1.386(11) . ?
N11 C78 1.405(10) . ?
C12 C38 1.382(11) . ?
C12 C42 1.416(11) . ?
C12 C62 1.380(11) . ?
C14 H14 0.9300 . ?
C14 C18 1.378(10) . ?
C14 C48 1.363(10) . ?
C16 H16 0.9300 . ?
C16 C22 1.397(10) . ?
C18 C74 1.439(11) . ?
C18 C53 1.368(11) . ?
C20 H20 0.9300 . ?
C20 C66 1.318(10) . ?
O11 C23 1.242(10) . ?
C22 C28 1.396(11) . ?
C22 C54 1.469(11) . ?
C24 C15 1.469(11) . ?
N7 C30 1.287(9) . ?
N7 C64 1.348(10) . ?
C26 H26 0.9300 . ?
C26 C68 1.411(11) . ?
C28 H28 0.9300 . ?
C28 C34 1.327(10) . ?
C30 C76 1.475(11) . ?
C32 H32 0.9300 . ?
C32 C53 1.370(11) . ?
N2 C47 1.304(10) . ?
N2 C49 1.356(10) . ?
C34 H34 0.9300 . ?
C36 C52 1.487(11) . ?
N9 C54 1.339(10) . ?
N9 C59 1.357(11) . ?
C40 C47 1.457(10) . ?
C40 C13 1.361(11) . ?
C40 C55 1.398(11) . ?
C42 H42 0.9300 . ?
C42 C58 1.347(11) . ?
C44 N46 1.324(10) . ?
C44 C72 1.399(11) . ?
N46 C69 1.372(10) . ?
C48 H48 0.9300 . ?
C50 C57 1.373(11) . ?
C50 C63 1.414(11) . ?
C52 C5 1.341(10) . ?
C52 C3 1.412(11) 5_676 ?
C56 H56 0.9300 . ?
C56 C15 1.360(10) . ?
C56 C33 1.419(11) . ?
C58 H58 0.9300 . ?
C60 C49 1.313(12) . ?
C62 H62 0.9300 . ?
C62 C21 1.344(11) . ?
C64 C59 1.328(12) . ?
C66 C79 1.376(12) . ?
C68 H68 0.9300 . ?
C68 C76 1.375(11) . ?
C70 H70 0.9300 . ?
C70 C51 1.408(11) . ?
C72 C25 1.376(11) . ?
C72 C31 1.416(12) . ?
C76 C51 1.373(11) . ?
C78 C69 1.285(11) . ?
C80 C67 1.463(12) . ?
C5 H5 0.9300 . ?
C5 C41 1.428(10) . ?
C41 C41 1.404(15) 5_676 ?
C41 C9 1.418(11) . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C43 C13 1.387(11) . ?
C11 H11 0.9300 . ?
C11 C25 1.329(11) . ?
C45 H45 0.9300 . ?
C45 C55 1.389(11) . ?
C23 C29 1.454(12) . ?
C3 H3 0.9300 . ?
C3 C9 1.390(11) . ?
C25 H25 0.9300 . ?
C51 H51 0.9300 . ?
C13 H13 0.9300 . ?
C53 H53 0.9300 . ?
C27 H27 0.9300 . ?
C27 C63 1.348(11) . ?
C55 H55 0.9300 . ?
C7 H7 0.9300 . ?
C7 C2 1.358(12) . ?
C7 C67 1.385(12) . ?
C57 H57 0.9300 . ?
C57 C61 1.402(11) . ?
C29 C17 1.376(12) . ?
C29 C77 1.391(12) . ?
C15 C35 1.442(12) 5_777 ?
C61 C39 1.386(11) . ?
C31 H31 0.9300 . ?
C31 C65 1.348(11) . ?
C63 H63 0.9300 . ?
C2 C71 1.409(13) . ?
C2 C19 1.446(12) . ?
C65 H65 0.9300 . ?
C33 C33 1.424(15) 5_777 ?
C33 C37 1.434(11) . ?
C67 C73 1.378(12) . ?
C17 H17 0.9300 . ?
C17 C71 1.435(11) . ?
C35 H35 0.9300 . ?
C35 C37 1.336(11) . ?
C71 C75 1.401(12) . ?
C9 H9 0.9300 . ?
C73 H73 0.9300 . ?
C73 C75 1.354(11) . ?
C37 H37 0.9300 . ?
C75 H75 0.9300 . ?
C19 H19 0.9300 . ?
C19 C77 1.365(11) . ?
C77 H77 0.9300 . ?
C39 H39 0.9300 . ?
C39 C79 1.367(12) . ?
C79 H79 0.9300 . ?
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
Cd1 O4 C24 O3 -8.9(8) . . . . ?
Cd1 O4 C24 C15 170.2(6) . . . . ?
Cd1 N4 C43 C13 177.4(7) 1_545 . . . ?
Cd1 N4 C45 C55 -175.3(7) 1_545 . . . ?
Cd1 O10 C8 O8 147(2) . . . . ?
Cd1 O10 C8 C50 -35(3) . . . . ?
Cd1 O3 C24 O4 8.0(7) . . . . ?
Cd1 O3 C24 C15 -171.1(7) . . . . ?
Cd1 N8 C32 C53 -171.8(7) . . . . ?
Cd1 N8 C48 C14 172.3(6) . . . . ?
Cd1 O7 C80 O5 -8.1(10) 6_575 . . . ?
Cd1 O7 C80 C67 166.0(8) 6_575 . . . ?
Cd1 O5 C80 O7 7.8(9) 6_575 . . . ?
Cd1 O5 C80 C67 -166.2(8) 6_575 . . . ?
Cd1 C80 C67 C7 74(4) 6_575 . . . ?
Cd1 C80 C67 C73 -105(3) 6_575 . . . ?
Cd3 O1 C46 O6 174(2) . . . . ?
Cd3 O1 C46 O6 2.2(7) 2_656 . . . ?
Cd3 O1 C46 C66 179.9(7) 2_656 . . . ?
Cd3 O1 C46 C66 -8(3) . . . . ?
Cd3 O6 C46 O1 -2.5(8) 2_656 . . . ?
Cd3 O6 C46 C66 179.8(6) 2_656 . . . ?
Cd3 O12 C36 O2 11.0(9) . . . . ?
Cd3 O12 C36 C52 -166.7(7) . . . . ?
Cd3 N6 C4 C16 175.5(6) . . . . ?
Cd3 N6 C34 C28 -175.7(7) . . . . ?
Cd3 O2 C36 O12 -10.9(9) . . . . ?
Cd3 O2 C36 C52 166.7(7) . . . . ?
Cd3 N5 C26 C68 175.5(7) 1_545 . . . ?
Cd3 N5 C70 C51 -174.8(7) 1_545 . . . ?
Cd3 C36 C52 C5 -89(3) . . . . ?
Cd3 C36 C52 C3 91(3) . . . 5_676 ?
Cd2 N1 C11 C25 -170.4(7) 1_545 . . . ?
Cd2 N1 C65 C31 171.9(7) 1_545 . . . ?
Cd2 O8 C8 O10 -0.6(9) . . . . ?
Cd2 O8 C8 C50 -178.9(6) . . . . ?
Cd2 O10 C8 O8 0.5(8) . . . . ?
Cd2 O10 C8 C50 178.8(7) . . . . ?
Cd2 N10 C58 C42 176.8(7) . . . . ?
Cd2 N10 C21 C62 -177.2(7) . . . . ?
Cd2 O9 C23 O11 -2.2(10) . . . . ?
Cd2 O9 C23 C29 173.2(9) . . . . ?
Cd2 O11 C23 O9 2.3(10) . . . . ?
Cd2 O11 C23 C29 -173.3(8) . . . . ?
S1 C64 C59 S3 178.8(5) . . . . ?
S1 C64 C59 N9 1.1(12) . . . . ?
S3 C30 C76 C68 0.6(12) . . . . ?
S3 C30 C76 C51 -179.2(7) . . . . ?
S2 C60 C49 S4 179.2(5) . . . . ?
S2 C60 C49 N2 0.2(13) . . . . ?
S5 C44 N46 C69 1.2(9) . . . . ?
S5 C44 C72 C25 179.0(7) . . . . ?
S5 C44 C72 C31 -5.2(13) . . . . ?
S5 C78 C69 S6 179.0(5) . . . . ?
S5 C78 C69 N46 -0.2(12) . . . . ?
N1 C11 C25 C72 -2.7(15) . . . . ?
O1 C46 C66 C20 6.1(13) . . . . ?
O1 C46 C66 C79 -174.4(8) . . . . ?
O4 C24 C15 C56 172.0(8) . . . . ?
O4 C24 C15 C35 -7.3(12) . . . 5_777 ?
N4 C43 C13 C40 -4.1(15) . . . . ?
N4 C45 C55 C40 -0.1(15) . . . . ?
O6 C46 C66 C20 -176.1(8) . . . . ?
O6 C46 C66 C79 3.4(12) . . . . ?
O8 C8 C50 C57 -172.1(8) . . . . ?
O8 C8 C50 C63 5.7(13) . . . . ?
O10 C8 C50 C57 9.6(13) . . . . ?
O10 C8 C50 C63 -172.7(8) . . . . ?
O12 C36 C52 C5 -3.7(13) . . . . ?
O12 C36 C52 C3 176.4(8) . . . 5_676 ?
O3 C24 C15 C56 -8.8(13) . . . . ?
O3 C24 C15 C35 171.9(8) . . . 5_777 ?
N6 C4 C16 C22 2.3(13) . . . . ?
N8 C32 C53 C18 0.3(15) . . . . ?
O7 C80 C67 C7 -2.7(15) . . . . ?
O7 C80 C67 C73 178.8(10) . . . . ?
O2 C36 C52 C5 178.5(8) . . . . ?
O2 C36 C52 C3 -1.4(13) . . . 5_676 ?
O9 C23 C29 C17 -170.9(10) . . . . ?
O9 C23 C29 C77 4.3(16) . . . . ?
O5 C80 C67 C7 171.4(9) . . . . ?
O5 C80 C67 C73 -7.1(16) . . . . ?
C46 C66 C79 C39 180.0(9) . . . . ?
N5 C26 C68 C76 1.0(15) . . . . ?
N5 C70 C51 C76 -2.3(15) . . . . ?
C4 N6 C34 C28 2.5(12) . . . . ?
C4 C16 C22 C28 -1.4(13) . . . . ?
C4 C16 C22 C54 179.2(8) . . . . ?
N3 C60 C49 S4 -1.3(12) . . . . ?
N3 C60 C49 N2 179.7(8) . . . . ?
C6 C20 C66 C46 177.9(8) . . . . ?
C6 C20 C66 C79 -1.7(15) . . . . ?
C6 C27 C63 C50 1.1(15) . . . . ?
C6 C61 C39 C79 -5.1(17) . . . . ?
C8 C50 C57 C61 177.9(9) . . . . ?
C8 C50 C63 C27 -177.8(8) . . . . ?
N11 C78 C69 S6 -0.5(13) . . . . ?
N11 C78 C69 N46 -179.7(8) . . . . ?
C12 C42 C58 N10 -0.7(14) . . . . ?
C12 C62 C21 N10 1.2(16) . . . . ?
C14 C18 C74 S4 -2.1(12) . . . . ?
C14 C18 C74 N3 176.5(8) . . . . ?
C14 C18 C53 C32 0.3(14) . . . . ?
C16 C22 C28 C34 1.1(13) . . . . ?
C16 C22 C54 S1 -5.9(12) . . . . ?
C16 C22 C54 N9 176.1(8) . . . . ?
C18 C14 C48 N8 -0.2(13) . . . . ?
C20 C6 C27 C63 179.0(9) . . . . ?
C20 C6 C61 C57 -178.9(9) . . . . ?
C20 C6 C61 C39 2.9(14) . . . . ?
C20 C66 C79 C39 -0.5(16) . . . . ?
O11 C23 C29 C17 4.7(15) . . . . ?
O11 C23 C29 C77 180.0(10) . . . . ?
C22 C28 C34 N6 -1.8(14) . . . . ?
N7 C30 C76 C68 -179.6(9) . . . . ?
N7 C30 C76 C51 0.6(14) . . . . ?
N7 C64 C59 S3 0.3(13) . . . . ?
N7 C64 C59 N9 -177.4(8) . . . . ?
C26 N5 C70 C51 2.2(14) . . . . ?
C26 C68 C76 C30 179.2(8) . . . . ?
C26 C68 C76 C51 -1.0(14) . . . . ?
C28 C22 C54 S1 174.7(7) . . . . ?
C28 C22 C54 N9 -3.3(14) . . . . ?
C30 S3 C59 N9 176.7(11) . . . . ?
C30 S3 C59 C64 -0.5(8) . . . . ?
C30 N7 C64 S1 -178.0(7) . . . . ?
C30 N7 C64 C59 0.1(13) . . . . ?
C30 C76 C51 C70 -178.6(8) . . . . ?
C32 N8 C48 C14 0.6(12) . . . . ?
C34 N6 C4 C16 -2.7(12) . . . . ?
C36 C52 C5 C41 178.5(8) . . . . ?
C38 S6 C69 N46 179.2(9) . . . . ?
C38 S6 C69 C78 0.1(8) . . . . ?
C38 N11 C78 S5 -178.7(8) . . . . ?
C38 N11 C78 C69 0.8(13) . . . . ?
C38 C12 C42 C58 -178.8(9) . . . . ?
C38 C12 C62 C21 178.5(9) . . . . ?
C42 C12 C38 S6 177.7(7) . . . . ?
C42 C12 C38 N11 -4.2(14) . . . . ?
C42 C12 C62 C21 -0.7(14) . . . . ?
C44 S5 C78 N11 -179.8(9) . . . . ?
C44 S5 C78 C69 0.7(8) . . . . ?
C44 N46 C69 S6 -179.7(7) . . . . ?
C44 N46 C69 C78 -0.7(12) . . . . ?
C44 C72 C25 C11 178.6(9) . . . . ?
C44 C72 C31 C65 -177.4(9) . . . . ?
N46 C44 C72 C25 3.0(14) . . . . ?
N46 C44 C72 C31 178.7(9) . . . . ?
C48 N8 C32 C53 -0.7(13) . . . . ?
C48 C14 C18 C74 178.9(8) . . . . ?
C48 C14 C18 C53 -0.3(13) . . . . ?
C50 C57 C61 C6 -1.3(15) . . . . ?
C50 C57 C61 C39 176.8(10) . . . . ?
C52 C5 C41 C41 0.8(16) . . . 5_676 ?
C52 C5 C41 C9 178.6(9) . . . . ?
C52 C3 C9 C41 5.2(15) 5_676 . . . ?
C54 S1 C64 N7 178.7(9) . . . . ?
C54 S1 C64 C59 0.4(8) . . . . ?
C54 C22 C28 C34 -179.5(8) . . . . ?
C54 N9 C59 S3 -179.5(9) . . . . ?
C54 N9 C59 C64 -2.4(13) . . . . ?
C56 C33 C37 C35 178.3(10) . . . . ?
C58 N10 C21 C62 -1.3(13) . . . . ?
C60 S2 C47 N2 -2.1(8) . . . . ?
C60 S2 C47 C40 -178.3(7) . . . . ?
C60 N3 C74 S4 -0.3(10) . . . . ?
C60 N3 C74 C18 -179.0(8) . . . . ?
C62 C12 C38 S6 -1.5(13) . . . . ?
C62 C12 C38 N11 176.6(9) . . . . ?
C62 C12 C42 C58 0.5(13) . . . . ?
C64 S1 C54 C22 -179.9(8) . . . . ?
C64 S1 C54 N9 -1.8(8) . . . . ?
C64 N7 C30 S3 -0.5(10) . . . . ?
C64 N7 C30 C76 179.7(8) . . . . ?
C68 C76 C51 C70 1.6(14) . . . . ?
C70 N5 C26 C68 -1.6(14) . . . . ?
C72 C44 N46 C69 177.5(8) . . . . ?
C72 C31 C65 N1 0.3(16) . . . . ?
C74 S4 C49 N2 179.7(10) . . . . ?
C74 S4 C49 C60 0.9(8) . . . . ?
C74 N3 C60 S2 -179.5(8) . . . . ?
C74 N3 C60 C49 1.1(13) . . . . ?
C74 C18 C53 C32 -179.0(8) . . . . ?
C78 S5 C44 N46 -1.2(7) . . . . ?
C78 S5 C44 C72 -177.6(8) . . . . ?
C78 N11 C38 S6 -0.6(10) . . . . ?
C78 N11 C38 C12 -178.9(9) . . . . ?
C80 C67 C73 C75 -179.3(10) . . . . ?
C5 C41 C9 C3 177.9(9) . . . . ?
C41 C41 C9 C3 -4.3(17) 5_676 . . . ?
C21 N10 C58 C42 1.0(13) . . . . ?
C43 N4 C45 C55 -5.9(14) . . . . ?
C11 N1 C65 C31 -0.3(14) . . . . ?
C45 N4 C43 C13 8.0(13) . . . . ?
C23 C29 C17 C71 175.3(10) . . . . ?
C23 C29 C77 C19 -177.2(10) . . . . ?
C47 S2 C60 N3 -178.4(10) . . . . ?
C47 S2 C60 C49 1.0(8) . . . . ?
C47 N2 C49 S4 179.5(8) . . . . ?
C47 N2 C49 C60 -1.7(13) . . . . ?
C47 C40 C13 C43 -177.2(8) . . . . ?
C47 C40 C55 C45 179.0(8) . . . . ?
C3 C52 C5 C41 -1.6(14) 5_676 . . . ?
C49 S4 C74 N3 -0.3(8) . . . . ?
C49 S4 C74 C18 178.3(8) . . . . ?
C49 N2 C47 S2 2.5(10) . . . . ?
C49 N2 C47 C40 178.7(8) . . . . ?
C25 C72 C31 C65 -1.2(14) . . . . ?
C13 C40 C47 S2 173.2(7) . . . . ?
C13 C40 C47 N2 -2.7(13) . . . . ?
C13 C40 C55 C45 3.8(13) . . . . ?
C53 C18 C74 S4 177.2(7) . . . . ?
C53 C18 C74 N3 -4.3(14) . . . . ?
C27 C6 C20 C66 179.1(9) . . . . ?
C27 C6 C61 C57 2.3(14) . . . . ?
C27 C6 C61 C39 -175.8(10) . . . . ?
C55 C40 C47 S2 -1.8(12) . . . . ?
C55 C40 C47 N2 -177.8(9) . . . . ?
C55 C40 C13 C43 -1.9(13) . . . . ?
C7 C2 C71 C17 -178.0(10) . . . . ?
C7 C2 C71 C75 4.4(16) . . . . ?
C7 C2 C19 C77 176.2(11) . . . . ?
C7 C67 C73 C75 2.2(18) . . . . ?
C57 C50 C63 C27 0.1(14) . . . . ?
C57 C61 C39 C79 176.9(10) . . . . ?
C29 C17 C71 C2 1.9(17) . . . . ?
C29 C17 C71 C75 179.3(11) . . . . ?
C59 S3 C30 N7 0.6(8) . . . . ?
C59 S3 C30 C76 -179.6(8) . . . . ?
C59 N9 C54 S1 2.7(11) . . . . ?
C59 N9 C54 C22 -179.1(8) . . . . ?
C15 C56 C33 C33 -4.1(16) . . . 5_777 ?
C15 C56 C33 C37 -177.9(9) . . . . ?
C15 C35 C37 C33 -0.8(17) 5_777 . . . ?
C61 C6 C20 C66 0.4(14) . . . . ?
C61 C6 C27 C63 -2.3(14) . . . . ?
C61 C39 C79 C66 3.9(18) . . . . ?
C31 C72 C25 C11 2.3(13) . . . . ?
C63 C50 C57 C61 0.1(14) . . . . ?
C2 C7 C67 C80 -178.1(10) . . . . ?
C2 C7 C67 C73 0.4(17) . . . . ?
C2 C71 C75 C73 -1.9(17) . . . . ?
C2 C19 C77 C29 1.8(18) . . . . ?
C65 N1 C11 C25 1.5(14) . . . . ?
C33 C56 C15 C24 -178.8(8) . . . . ?
C33 C56 C15 C35 0.4(13) . . . 5_777 ?
C33 C33 C37 C35 4.3(18) 5_777 . . . ?
C67 C7 C2 C71 -3.7(17) . . . . ?
C67 C7 C2 C19 -179.7(10) . . . . ?
C67 C73 C75 C71 -1.4(18) . . . . ?
C17 C29 C77 C19 -1.7(17) . . . . ?
C17 C71 C75 C73 -179.4(11) . . . . ?
C69 S6 C38 N11 0.4(7) . . . . ?
C69 S6 C38 C12 178.6(8) . . . . ?
C71 C2 C19 C77 0.1(17) . . . . ?
C19 C2 C71 C17 -1.8(16) . . . . ?
C19 C2 C71 C75 -179.4(10) . . . . ?
C77 C29 C17 C71 -0.1(16) . . . . ?
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 -0.162 0.250 -0.323 1911.4 509.9 '16 C3H7N'
2 -0.050 0.250 -0.600 1911.4 509.9 '16 C3H7N'
3 0.112 0.750 0.723 1911.4 509.9 '16 C3H7N'
4 -0.467 0.750 0.065 1911.4 509.9 '16 C3H7N'
