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#$Date: 2025-11-12 00:47:42 +0100 (Wed 12 de Nov de 2025) $
#$Revision: 303266 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251260.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_7251260
loop_
_publ_author_name
'Anisimov, Aleksei A.'
'Bovkunova, Anna'
'Dubasova, Ekaterina V.'
'Gontcharenko , Victoria E.'
'Taydakov, Ilya V.'
'Bazhina, Evgeniya S.'
'Eremenko, Igor Leonidovich'
'Ananyev, Ivan V.'
_publ_section_title
;
 Metal Coordination-Driven Photochromism in Schiff bases incorporating
 1,2,4-triazole and hydroxyphenyl moieties
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00934K
_journal_year                    2025
_chemical_formula_moiety         'C28 H20 N10 O2 S2 Zn, 0.2[H2O]'
_chemical_formula_sum            'C28 H20.4 N10 O2.2 S2 Zn'
_chemical_formula_weight         661.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-09-19
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-09-23 deposited with the CCDC.	2025-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                115.986(3)
_cell_angle_beta                 93.532(3)
_cell_angle_gamma                108.249(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2371(8)
_cell_length_b                   13.0112(12)
_cell_length_c                   14.2113(13)
_cell_measurement_reflns_used    4544
_cell_measurement_temperature    120
_cell_measurement_theta_max      23.34
_cell_measurement_theta_min      2.39
_cell_volume                     1418.0(2)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1003
_diffrn_reflns_av_unetI/netI     0.1092
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.639
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5968
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1873 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0148(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+0.1171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4562
_reflns_number_total             6833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00934k7.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C28 H20.40 N10 O2.20 S2 Zn'
_cod_database_code               7251260
_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   0.979
_shelx_estimated_absorpt_t_min   0.920
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C1'(H1'A), C2(H2), C2'(H2'), C3(H3), C3'(H3'), C6(H6), C6'(H6'),
 C7(H7), C7'(H7'), C9(H9), C9'(H9'), C10(H10), C10'(H10'), C11(H11), C11'(H11'),
  C12(H12), C12'(H12')
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 4 electrons were 
found in a volume of 38Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.2[H2O] per Asymmetric Unit 
which account for 4 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'
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
C1 C 0.1885(4) 0.3276(3) 0.1020(2) 0.0259(7) Uani 1 1 d . . . . .
H1A H 0.079064 0.299712 0.074714 0.031 Uiso 1 1 calc R U . . .
C1' C 0.5740(4) 0.7183(3) 0.3826(2) 0.0239(7) Uani 1 1 d . . . . .
H1'A H 0.605455 0.650729 0.347120 0.029 Uiso 1 1 calc R U . . .
C1A C -0.0624(4) 0.5447(3) 0.3278(3) 0.0293(8) Uani 1 1 d . . . . .
N1 N 0.2813(3) 0.4410(2) 0.1731(2) 0.0254(6) Uani 1 1 d . . . . .
N1' N 0.4343(3) 0.7187(2) 0.35850(19) 0.0232(6) Uani 1 1 d . . . . .
N1A N 0.0539(3) 0.5672(2) 0.2979(2) 0.0343(7) Uani 1 1 d . . . . .
O1 O 0.3006(3) -0.0632(2) -0.10597(19) 0.0344(6) Uani 1 1 d . . . . .
H1 H 0.328(6) 0.020(4) -0.056(4) 0.093(18) Uiso 1 1 d . . . . .
O1' O 1.0744(3) 0.8122(2) 0.52442(19) 0.0353(6) Uani 1 1 d . . . . .
H1' H 0.982(5) 0.793(4) 0.502(3) 0.054(14) Uiso 1 1 d . . . . .
S1A S -0.22298(11) 0.51198(8) 0.36661(8) 0.0393(3) Uani 1 1 d . . . . .
Zn1 Zn 0.23826(4) 0.59584(3) 0.24370(3) 0.02492(14) Uani 1 1 d . . . . .
C2 C 0.4251(4) 0.3348(3) 0.1328(3) 0.0295(8) Uani 1 1 d . . . . .
H2 H 0.512172 0.310440 0.129913 0.035 Uiso 1 1 calc R U . . .
C2' C 0.5733(4) 0.8973(3) 0.4903(3) 0.0304(8) Uani 1 1 d . . . . .
H2' H 0.607089 0.980444 0.546098 0.036 Uiso 1 1 calc R U . . .
C2A C 0.2219(4) 0.6917(3) 0.0784(3) 0.0276(8) Uani 1 1 d . . . . .
N2 N 0.4323(3) 0.4462(2) 0.1932(2) 0.0312(7) Uani 1 1 d . . . . .
N2' N 0.4342(3) 0.8339(2) 0.4280(2) 0.0288(7) Uani 1 1 d . . . . .
N2A N 0.2193(3) 0.6543(3) 0.1397(2) 0.0333(7) Uani 1 1 d . . . . .
S2A S 0.23154(11) 0.74696(9) -0.00383(8) 0.0390(2) Uani 1 1 d . . . . .
C3 C 0.1003(4) 0.0753(3) -0.0620(2) 0.0250(7) Uani 1 1 d . . . . .
H3 H 0.030668 0.117423 -0.053937 0.030 Uiso 1 1 calc R U . . .
C3' C 0.8955(4) 0.9679(3) 0.5877(2) 0.0242(7) Uani 1 1 d . . . . .
H3' H 0.843721 1.024129 0.611782 0.029 Uiso 1 1 calc R U . . .
N3 N 0.2764(3) 0.2576(2) 0.07434(19) 0.0240(6) Uani 1 1 d . . . . .
N3' N 0.6649(3) 0.8295(2) 0.46572(19) 0.0208(6) Uani 1 1 d . . . . .
C4 C 0.0483(4) -0.0527(3) -0.1436(2) 0.0242(7) Uani 1 1 d . . . . .
C4' C 1.0571(3) 1.0075(3) 0.6391(2) 0.0227(7) Uani 1 1 d . . . . .
N4 N 0.2385(3) 0.1334(2) 0.00006(19) 0.0259(6) Uani 1 1 d . . . . .
N4' N 0.8202(3) 0.8573(2) 0.5096(2) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.1516(4) -0.1145(3) -0.1631(2) 0.0279(8) Uani 1 1 d . . . . .
C5' C 1.1364(4) 0.9282(3) 0.6065(2) 0.0266(7) Uani 1 1 d . . . . .
C6 C 0.1041(4) -0.2369(3) -0.2472(3) 0.0355(9) Uani 1 1 d . . . . .
H6 H 0.175355 -0.277999 -0.259067 0.043 Uiso 1 1 calc R U . . .
C6' C 1.2929(4) 0.9662(3) 0.6604(3) 0.0292(8) Uani 1 1 d . . . . .
H6' H 1.345163 0.910140 0.637595 0.035 Uiso 1 1 calc R U . . .
C7 C -0.0422(5) -0.2960(3) -0.3111(3) 0.0378(9) Uani 1 1 d . . . . .
H7 H -0.070880 -0.377619 -0.368671 0.045 Uiso 1 1 calc R U . . .
C7' C 1.3690(4) 1.0821(3) 0.7445(3) 0.0288(8) Uani 1 1 d . . . . .
H7' H 1.473329 1.105397 0.780416 0.035 Uiso 1 1 calc R U . . .
C8 C -0.1542(4) -0.2396(3) -0.2946(3) 0.0301(8) Uani 1 1 d . . . . .
C8' C 1.2958(4) 1.1686(3) 0.7795(2) 0.0242(7) Uani 1 1 d . . . . .
C9 C -0.3092(4) -0.3038(3) -0.3593(3) 0.0362(9) Uani 1 1 d . . . . .
H9 H -0.338368 -0.385892 -0.416177 0.043 Uiso 1 1 calc R U . . .
C9' C 1.3758(4) 1.2897(3) 0.8655(2) 0.0277(8) Uani 1 1 d . . . . .
H9' H 1.480896 1.313308 0.900433 0.033 Uiso 1 1 calc R U . . .
C10 C -0.4169(4) -0.2506(3) -0.3418(3) 0.0396(9) Uani 1 1 d . . . . .
H10 H -0.520186 -0.295089 -0.386078 0.047 Uiso 1 1 calc R U . . .
C10' C 1.3063(4) 1.3730(3) 0.8995(3) 0.0309(8) Uani 1 1 d . . . . .
H10' H 1.362110 1.453946 0.957638 0.037 Uiso 1 1 calc R U . . .
C11 C -0.3749(4) -0.1298(3) -0.2580(3) 0.0358(9) Uani 1 1 d . . . . .
H11 H -0.450727 -0.093027 -0.244612 0.043 Uiso 1 1 calc R U . . .
C11' C 1.1515(4) 1.3390(3) 0.8482(3) 0.0359(9) Uani 1 1 d . . . . .
H11' H 1.102824 1.397469 0.871410 0.043 Uiso 1 1 calc R U . . .
C12 C -0.2242(4) -0.0639(3) -0.1948(3) 0.0299(8) Uani 1 1 d . . . . .
H12 H -0.196990 0.018945 -0.139922 0.036 Uiso 1 1 calc R U . . .
C12' C 1.0694(4) 1.2214(3) 0.7643(3) 0.0314(8) Uani 1 1 d . . . . .
H12' H 0.964440 1.200021 0.730718 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1100(4) -0.1165(3) -0.2096(2) 0.0269(7) Uani 1 1 d . . . . .
C13' C 1.1373(4) 1.1329(3) 0.7275(2) 0.0231(7) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
N1 C1 H1A 126.0 . . ?
N1 C1 N3 107.9(3) . . ?
N3 C1 H1A 126.0 . . ?
N1' C1' H1'A 125.6 . . ?
N1' C1' N3' 108.8(3) . . ?
N3' C1' H1'A 125.6 . . ?
N1A C1A S1A 179.0(3) . . ?
C1 N1 Zn1 130.9(2) . . ?
C1 N1 N2 109.5(3) . . ?
N2 N1 Zn1 119.56(18) . . ?
C1' N1' Zn1 134.1(2) . . ?
C1' N1' N2' 108.4(2) . . ?
N2' N1' Zn1 117.37(19) . . ?
C1A N1A Zn1 177.3(3) . . ?
C5 O1 H1 111(3) . . ?
C5' O1' H1' 110(3) . . ?
N1 Zn1 N1' 104.11(10) . . ?
N1A Zn1 N1 110.42(11) . . ?
N1A Zn1 N1' 113.78(11) . . ?
N1A Zn1 N2A 111.74(12) . . ?
N2A Zn1 N1 108.92(11) . . ?
N2A Zn1 N1' 107.49(11) . . ?
N2 C2 H2 124.5 . . ?
N2 C2 N3 111.1(3) . . ?
N3 C2 H2 124.5 . . ?
N2' C2' H2' 124.4 . . ?
N2' C2' N3' 111.2(3) . . ?
N3' C2' H2' 124.4 . . ?
N2A C2A S2A 178.0(3) . . ?
C2 N2 N1 105.5(2) . . ?
C2' N2' N1' 105.8(3) . . ?
C2A N2A Zn1 174.1(3) . . ?
C4 C3 H3 119.2 . . ?
N4 C3 H3 119.2 . . ?
N4 C3 C4 121.6(3) . . ?
C4' C3' H3' 119.4 . . ?
N4' C3' H3' 119.4 . . ?
N4' C3' C4' 121.2(3) . . ?
C1 N3 C2 105.9(3) . . ?
C1 N3 N4 131.7(3) . . ?
C2 N3 N4 122.3(3) . . ?
C1' N3' C2' 105.7(3) . . ?
C1' N3' N4' 122.2(3) . . ?
C2' N3' N4' 132.1(2) . . ?
C3 C4 C13 120.1(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 C13 119.3(3) . . ?
C3' C4' C13' 119.3(3) . . ?
C5' C4' C3' 121.1(3) . . ?
C5' C4' C13' 119.5(3) . . ?
C3 N4 N3 116.3(3) . . ?
C3' N4' N3' 116.1(3) . . ?
O1 C5 C4 123.6(3) . . ?
O1 C5 C6 115.6(3) . . ?
C4 C5 C6 120.8(3) . . ?
O1' C5' C4' 124.2(3) . . ?
O1' C5' C6' 115.0(3) . . ?
C4' C5' C6' 120.8(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5' C6' H6' 119.7 . . ?
C7' C6' C5' 120.6(3) . . ?
C7' C6' H6' 119.7 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(3) . . ?
C8 C7 H7 119.1 . . ?
C6' C7' H7' 119.3 . . ?
C6' C7' C8' 121.3(3) . . ?
C8' C7' H7' 119.3 . . ?
C7 C8 C13 119.0(3) . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 C13 119.4(3) . . ?
C7' C8' C13' 119.5(3) . . ?
C9' C8' C7' 121.3(3) . . ?
C9' C8' C13' 119.2(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C8' C9' H9' 119.2 . . ?
C10' C9' C8' 121.6(3) . . ?
C10' C9' H9' 119.2 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(3) . . ?
C11 C10 H10 120.2 . . ?
C9' C10' H10' 120.2 . . ?
C9' C10' C11' 119.6(3) . . ?
C11' C10' H10' 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(4) . . ?
C12 C11 H11 119.8 . . ?
C10' C11' H11' 119.7 . . ?
C12' C11' C10' 120.5(3) . . ?
C12' C11' H11' 119.7 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C11' C12' H12' 119.3 . . ?
C11' C12' C13' 121.4(3) . . ?
C13' C12' H12' 119.3 . . ?
C8 C13 C4 118.7(3) . . ?
C12 C13 C4 123.8(3) . . ?
C12 C13 C8 117.5(3) . . ?
C8' C13' C4' 118.2(3) . . ?
C12' C13' C4' 124.0(3) . . ?
C12' C13' C8' 117.7(3) . . ?
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
C1 H1A 0.9500 . ?
C1 N1 1.314(4) . ?
C1 N3 1.354(4) . ?
C1' H1'A 0.9500 . ?
C1' N1' 1.316(4) . ?
C1' N3' 1.346(3) . ?
C1A N1A 1.178(4) . ?
C1A S1A 1.611(4) . ?
N1 Zn1 2.001(3) . ?
N1 N2 1.381(4) . ?
N1' Zn1 2.009(2) . ?
N1' N2' 1.388(3) . ?
N1A Zn1 1.910(3) . ?
O1 H1 0.94(5) . ?
O1 C5 1.347(4) . ?
O1' H1' 0.81(4) . ?
O1' C5' 1.342(4) . ?
Zn1 N2A 1.958(3) . ?
C2 H2 0.9500 . ?
C2 N2 1.298(4) . ?
C2 N3 1.360(4) . ?
C2' H2' 0.9500 . ?
C2' N2' 1.293(4) . ?
C2' N3' 1.360(4) . ?
C2A N2A 1.167(4) . ?
C2A S2A 1.612(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.444(4) . ?
C3 N4 1.285(4) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.442(4) . ?
C3' N4' 1.290(4) . ?
N3 N4 1.398(3) . ?
N3' N4' 1.394(3) . ?
C4 C5 1.397(4) . ?
C4 C13 1.448(4) . ?
C4' C5' 1.383(4) . ?
C4' C13' 1.456(4) . ?
C5 C6 1.410(4) . ?
C5' C6' 1.416(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.352(5) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.361(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.421(5) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.413(4) . ?
C8 C9 1.418(5) . ?
C8 C13 1.423(4) . ?
C8' C9' 1.412(4) . ?
C8' C13' 1.430(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.357(5) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.355(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(5) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.401(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(4) . ?
C11' H11' 0.9500 . ?
C11' C12' 1.379(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.406(5) . ?
C12' H12' 0.9500 . ?
C12' C13' 1.400(4) . ?
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
C1 N1 N2 C2 0.0(4) . . . . ?
C1 N3 N4 C3 7.9(5) . . . . ?
C1' N1' N2' C2' 0.0(3) . . . . ?
C1' N3' N4' C3' 178.7(3) . . . . ?
N1 C1 N3 C2 0.3(4) . . . . ?
N1 C1 N3 N4 -177.4(3) . . . . ?
N1' C1' N3' C2' -0.3(3) . . . . ?
N1' C1' N3' N4' 180.0(3) . . . . ?
O1 C5 C6 C7 -178.5(3) . . . . ?
O1' C5' C6' C7' 179.6(3) . . . . ?
Zn1 N1 N2 C2 -176.7(2) . . . . ?
Zn1 N1' N2' C2' -177.2(2) . . . . ?
C2 N3 N4 C3 -169.4(3) . . . . ?
C2' N3' N4' C3' -0.9(5) . . . . ?
N2 C2 N3 C1 -0.3(4) . . . . ?
N2 C2 N3 N4 177.6(3) . . . . ?
N2' C2' N3' C1' 0.3(4) . . . . ?
N2' C2' N3' N4' 180.0(3) . . . . ?
C3 C4 C5 O1 3.1(5) . . . . ?
C3 C4 C5 C6 -176.0(3) . . . . ?
C3 C4 C13 C8 175.5(3) . . . . ?
C3 C4 C13 C12 -4.7(5) . . . . ?
C3' C4' C5' O1' 2.2(5) . . . . ?
C3' C4' C5' C6' -177.2(3) . . . . ?
C3' C4' C13' C8' 177.9(3) . . . . ?
C3' C4' C13' C12' -2.8(5) . . . . ?
N3 C1 N1 Zn1 176.1(2) . . . . ?
N3 C1 N1 N2 -0.2(4) . . . . ?
N3 C2 N2 N1 0.1(4) . . . . ?
N3' C1' N1' Zn1 176.7(2) . . . . ?
N3' C1' N1' N2' 0.2(3) . . . . ?
N3' C2' N2' N1' -0.2(4) . . . . ?
C4 C3 N4 N3 178.6(3) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C4' C3' N4' N3' -179.7(3) . . . . ?
C4' C5' C6' C7' -0.9(5) . . . . ?
N4 C3 C4 C5 -5.0(5) . . . . ?
N4 C3 C4 C13 177.9(3) . . . . ?
N4' C3' C4' C5' -0.1(5) . . . . ?
N4' C3' C4' C13' -179.5(3) . . . . ?
C5 C4 C13 C8 -1.7(4) . . . . ?
C5 C4 C13 C12 178.2(3) . . . . ?
C5 C6 C7 C8 -1.8(5) . . . . ?
C5' C4' C13' C8' -1.5(4) . . . . ?
C5' C4' C13' C12' 177.8(3) . . . . ?
C5' C6' C7' C8' -1.0(5) . . . . ?
C6 C7 C8 C9 -177.6(3) . . . . ?
C6 C7 C8 C13 1.2(5) . . . . ?
C6' C7' C8' C9' -178.8(3) . . . . ?
C6' C7' C8' C13' 1.7(5) . . . . ?
C7 C8 C9 C10 178.5(3) . . . . ?
C7 C8 C13 C4 0.5(5) . . . . ?
C7 C8 C13 C12 -179.3(3) . . . . ?
C7' C8' C9' C10' -180.0(3) . . . . ?
C7' C8' C13' C4' -0.4(5) . . . . ?
C7' C8' C13' C12' -179.7(3) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C8' C9' C10' C11' -0.2(5) . . . . ?
C9 C8 C13 C4 179.4(3) . . . . ?
C9 C8 C13 C12 -0.5(5) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C9' C8' C13' C4' -179.9(3) . . . . ?
C9' C8' C13' C12' 0.7(5) . . . . ?
C9' C10' C11' C12' 0.5(5) . . . . ?
C10 C11 C12 C13 -2.2(5) . . . . ?
C10' C11' C12' C13' -0.2(6) . . . . ?
C11 C12 C13 C4 -178.2(3) . . . . ?
C11 C12 C13 C8 1.7(5) . . . . ?
C11' C12' C13' C4' -179.7(3) . . . . ?
C11' C12' C13' C8' -0.4(5) . . . . ?
C13 C4 C5 O1 -179.8(3) . . . . ?
C13 C4 C5 C6 1.2(5) . . . . ?
C13 C8 C9 C10 -0.3(5) . . . . ?
C13' C4' C5' O1' -178.4(3) . . . . ?
C13' C4' C5' C6' 2.2(5) . . . . ?
C13' C8' C9' C10' -0.4(5) . . . . ?
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 0.242 0.626 0.493 18.6 1.9 '0.2 H2O'
2 0.758 0.374 0.507 18.6 2.4 '0.2 H2O'
