#------------------------------------------------------------------------------
#$Date: 2026-05-06 00:39:57 +0200 (Wed, 06 May 2026) $
#$Revision: 305875 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251958.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_7251958
loop_
_publ_author_name
'Zhang, Chen-Ran'
'Xiao, Ming'
'Ding, Qun-Shan'
'Li, Linke'
'Zhao, Xueli'
'Zang, Shuang-Quan'
_publ_section_title
;
 Multi-Stimuli Chromic Responses (Light/Electro/Amino-) in Zn/Cd-Extended
 Viologen Materials toward Information Encryption
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00124F
_journal_year                    2026
_chemical_formula_moiety         'C46 H34 N2 O11 S Zn'
_chemical_formula_sum            'C46 H34 N2 O11 S Zn'
_chemical_formula_weight         888.18
_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
_audit_creation_date             2025-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-12-11 deposited with the CCDC.	2026-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.3780(10)
_cell_angle_beta                 99.7860(10)
_cell_angle_gamma                101.9110(10)
_cell_formula_units_Z            2
_cell_length_a                   9.52710(10)
_cell_length_b                   13.7081(2)
_cell_length_c                   16.4123(3)
_cell_measurement_reflns_used    157
_cell_measurement_temperature    200
_cell_measurement_theta_max      73.2730
_cell_measurement_theta_min      8.3570
_cell_volume                     2062.87(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  33.00   0.50    0.50    --    0.00  70.00   0.00   10
  2  ω     28.00  33.00   0.50    0.50    --    0.00  70.00  90.00   10
  3  ω     28.00  33.00   0.50    0.50    --    0.00 -70.00  90.00   10
  4  ω     28.00  33.00   0.50    2.00    --   98.80 -70.00  90.00   10
  5  ω    123.00 128.00   0.50    2.00    --   98.80  70.00  90.00   10
  6  ω    123.00 128.00   0.50    2.00    --   98.80  70.00   0.00   10
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076283000
_diffrn_orient_matrix_UB_12      -0.0091150000
_diffrn_orient_matrix_UB_13      -0.0944763000
_diffrn_orient_matrix_UB_21      0.0161374000
_diffrn_orient_matrix_UB_22      0.1139807000
_diffrn_orient_matrix_UB_23      -0.0031829000
_diffrn_orient_matrix_UB_31      0.1669507000
_diffrn_orient_matrix_UB_32      0.0132086000
_diffrn_orient_matrix_UB_33      0.0131463000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20289
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.813
_diffrn_reflns_theta_min         2.737
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.853
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       plate
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8062
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0432
_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)+(0.0570P)²+1.2375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1197
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7037
_reflns_number_total             8062
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00124f2.cif
_cod_data_source_block           hy
_cod_database_code               7251958
_shelx_shelxl_version_number     2019/3
_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   0.998
_shelx_estimated_absorpt_t_min   0.982
_diffrn_oxdiff_ac3_digest_hkl    412763971ab375b90113a1422ee04d02703072
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C31(H31A,H31B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34), C36(H36),
 C37(H37), C41(H41), C42(H42), C44(H44), C45(H45)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.000
_oxdiff_exptl_absorpt_empirical_full_min 1.000
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
Zn1 Zn -0.26408(3) -0.23569(2) 0.30083(2) 0.03648(10) Uani 1 1 d . . . . .
S1 S 0.46298(6) 0.80913(4) 0.80312(3) 0.03770(14) Uani 1 1 d . . . . .
O1 O 0.6141(2) 1.55681(14) 1.40432(13) 0.0606(6) Uani 1 1 d . . . . .
O2 O 0.57635(19) 1.64249(12) 1.29237(11) 0.0455(4) Uani 1 1 d . . . . .
O3 O 0.55364(18) 0.75825(13) 0.85827(11) 0.0458(4) Uani 1 1 d . . . . .
O4 O 0.52647(19) 0.87547(14) 0.74632(11) 0.0480(4) Uani 1 1 d . . . . .
O5 O -0.1663(2) -0.11636(14) 0.48500(12) 0.0542(5) Uani 1 1 d . . . . .
O6 O -0.31417(18) -0.12432(12) 0.36244(10) 0.0423(4) Uani 1 1 d . . . . .
O7 O -0.1501(2) -0.29081(15) 0.41758(13) 0.0573(5) Uani 1 1 d . . . . .
H7A H -0.141780 -0.248783 0.459451 0.086 Uiso 1 1 d R U . . .
H7B H -0.203657 -0.345102 0.431212 0.086 Uiso 1 1 d R U . . .
O8 O -0.1065(2) -0.27290(18) 0.24677(13) 0.0598(5) Uani 1 1 d . . . . .
O9 O -0.0276(2) -0.1116(2) 0.27960(15) 0.0748(7) Uani 1 1 d . . . . .
O10 O 0.5013(2) -0.30168(16) 0.07809(11) 0.0534(5) Uani 1 1 d . . . . .
O11 O 0.63623(18) -0.20285(12) 0.18525(11) 0.0422(4) Uani 1 1 d . . . . .
N1 N 0.1024(2) 1.18732(15) 1.11657(13) 0.0418(5) Uani 1 1 d . . . . .
N2 N -0.30572(19) 0.35936(13) 0.57301(11) 0.0317(4) Uani 1 1 d . . . . .
C1 C 0.5509(3) 1.56603(17) 1.33312(15) 0.0385(5) Uani 1 1 d . . . . .
C2 C 0.4284(3) 1.48280(16) 1.29118(16) 0.0386(5) Uani 1 1 d . . . . .
C3 C 0.3661(3) 1.48887(19) 1.20923(16) 0.0479(6) Uani 1 1 d . . . . .
H3 H 0.405952 1.542691 1.178899 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2464(3) 1.4174(2) 1.17106(18) 0.0542(7) Uani 1 1 d . . . . .
H4 H 0.202723 1.423276 1.115390 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1902(3) 1.33671(19) 1.21459(18) 0.0464(6) Uani 1 1 d . . . . .
C6 C 0.2539(3) 1.32907(18) 1.29566(19) 0.0484(6) Uani 1 1 d . . . . .
H6 H 0.216976 1.273655 1.325251 0.058 Uiso 1 1 calc R U . . .
C7 C 0.3723(3) 1.40242(18) 1.33412(18) 0.0465(6) Uani 1 1 d . . . . .
H7 H 0.414813 1.397279 1.390141 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0591(3) 1.2588(2) 1.1730(2) 0.0530(7) Uani 1 1 d . . . . .
H8A H 0.012465 1.221603 1.215753 0.064 Uiso 1 1 calc R U . . .
H8B H -0.012943 1.292281 1.140713 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1235(3) 1.21326(19) 1.03979(16) 0.0462(6) Uani 1 1 d . . . . .
H9 H 0.105308 1.275301 1.021139 0.055 Uiso 1 1 calc R U . . .
C10 C 0.1707(3) 1.15159(17) 0.98859(15) 0.0429(6) Uani 1 1 d . . . . .
H10 H 0.186811 1.171616 0.935334 0.052 Uiso 1 1 calc R U . . .
C11 C 0.1953(2) 1.05921(16) 1.01451(14) 0.0357(5) Uani 1 1 d . . . . .
C12 C 0.1715(3) 1.03514(18) 1.09389(15) 0.0419(5) Uani 1 1 d . . . . .
H12 H 0.186007 0.972756 1.113653 0.050 Uiso 1 1 calc R U . . .
C13 C 0.1274(3) 1.10036(18) 1.14379(17) 0.0453(6) Uani 1 1 d . . . . .
H13 H 0.114564 1.083499 1.198240 0.054 Uiso 1 1 calc R U . . .
C14 C 0.2513(3) 0.99291(16) 0.96134(14) 0.0355(5) Uani 1 1 d . . . . .
C15 C 0.2406(3) 1.00489(17) 0.87624(14) 0.0387(5) Uani 1 1 d . . . . .
H15 H 0.189382 1.052348 0.851486 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3034(3) 0.94870(17) 0.82765(14) 0.0390(5) Uani 1 1 d . . . . .
H16 H 0.297654 0.958590 0.770183 0.047 Uiso 1 1 calc R U . . .
C17 C 0.3750(2) 0.87761(16) 0.86372(14) 0.0354(5) Uani 1 1 d . . . . .
C18 C 0.3826(3) 0.86131(19) 0.94700(15) 0.0469(6) Uani 1 1 d . . . . .
H18 H 0.428710 0.810888 0.970737 0.056 Uiso 1 1 calc R U . . .
C19 C 0.3220(3) 0.91969(19) 0.99523(15) 0.0478(6) Uani 1 1 d . . . . .
H19 H 0.328681 0.909703 1.052723 0.057 Uiso 1 1 calc R U . . .
C20 C 0.3167(2) 0.71802(17) 0.74677(14) 0.0358(5) Uani 1 1 d . . . . .
C21 C 0.2227(3) 0.74486(17) 0.68090(14) 0.0377(5) Uani 1 1 d . . . . .
H21 H 0.241225 0.810615 0.662318 0.045 Uiso 1 1 calc R U . . .
C22 C 0.1013(3) 0.67436(17) 0.64259(14) 0.0358(5) Uani 1 1 d . . . . .
H22 H 0.036401 0.691771 0.597424 0.043 Uiso 1 1 calc R U . . .
C23 C 0.0745(2) 0.57797(16) 0.67034(14) 0.0332(4) Uani 1 1 d . . . . .
C24 C 0.1744(3) 0.55174(18) 0.73405(16) 0.0427(5) Uani 1 1 d . . . . .
H24 H 0.159563 0.485072 0.750774 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2949(3) 0.62191(19) 0.77315(16) 0.0436(5) Uani 1 1 d . . . . .
H25 H 0.361512 0.604277 0.817354 0.052 Uiso 1 1 calc R U . . .
C26 C -0.0598(2) 0.50387(15) 0.63549(13) 0.0313(4) Uani 1 1 d . . . . .
C27 C -0.1322(3) 0.50293(17) 0.55373(14) 0.0357(5) Uani 1 1 d . . . . .
H27 H -0.097761 0.553403 0.518877 0.043 Uiso 1 1 calc R U . . .
C28 C -0.2525(2) 0.42950(16) 0.52370(14) 0.0354(5) Uani 1 1 d . . . . .
H28 H -0.298795 0.428071 0.467523 0.042 Uiso 1 1 calc R U . . .
C29 C -0.2437(2) 0.36174(16) 0.65336(14) 0.0355(5) Uani 1 1 d . . . . .
H29 H -0.285762 0.314260 0.688341 0.043 Uiso 1 1 calc R U . . .
C30 C -0.1208(2) 0.43183(16) 0.68507(14) 0.0354(5) Uani 1 1 d . . . . .
H30 H -0.076558 0.431338 0.741447 0.042 Uiso 1 1 calc R U . . .
C31 C -0.4268(2) 0.27459(16) 0.53829(15) 0.0361(5) Uani 1 1 d . . . . .
H31A H -0.492138 0.297307 0.492564 0.043 Uiso 1 1 calc R U . . .
H31B H -0.484285 0.251825 0.581779 0.043 Uiso 1 1 calc R U . . .
C32 C -0.3712(2) 0.18819(15) 0.50611(13) 0.0307(4) Uani 1 1 d . . . . .
C33 C -0.4636(2) 0.12234(16) 0.44447(13) 0.0324(4) Uani 1 1 d . . . . .
H33 H -0.554975 0.135847 0.420164 0.039 Uiso 1 1 calc R U . . .
C34 C -0.4224(2) 0.03687(16) 0.41850(14) 0.0341(5) Uani 1 1 d . . . . .
H34 H -0.484955 -0.007058 0.375595 0.041 Uiso 1 1 calc R U . . .
C35 C -0.2907(2) 0.01509(16) 0.45465(13) 0.0326(4) Uani 1 1 d . . . . .
C36 C -0.1961(2) 0.08270(17) 0.51415(15) 0.0374(5) Uani 1 1 d . . . . .
H36 H -0.104241 0.069645 0.537915 0.045 Uiso 1 1 calc R U . . .
C37 C -0.2357(2) 0.16897(17) 0.53880(14) 0.0366(5) Uani 1 1 d . . . . .
H37 H -0.169638 0.215530 0.578476 0.044 Uiso 1 1 calc R U . . .
C38 C -0.2519(2) -0.08199(17) 0.43265(15) 0.0371(5) Uani 1 1 d . . . . .
C39 C -0.0120(3) -0.1909(2) 0.24998(16) 0.0506(7) Uani 1 1 d . . . . .
C40 C 0.1230(3) -0.19802(19) 0.21659(14) 0.0395(5) Uani 1 1 d . . . . .
C41 C 0.1188(3) -0.27359(19) 0.15746(15) 0.0420(5) Uani 1 1 d . . . . .
H41 H 0.028311 -0.316482 0.134305 0.050 Uiso 1 1 calc R U . . .
C42 C 0.2447(3) -0.28677(19) 0.13221(15) 0.0410(5) Uani 1 1 d . . . . .
H42 H 0.240066 -0.337471 0.090749 0.049 Uiso 1 1 calc R U . . .
C43 C 0.3785(3) -0.22615(17) 0.16714(14) 0.0369(5) Uani 1 1 d . . . . .
C44 C 0.3828(3) -0.14853(17) 0.22425(14) 0.0377(5) Uani 1 1 d . . . . .
H44 H 0.473549 -0.105714 0.247197 0.045 Uiso 1 1 calc R U . . .
C45 C 0.2555(3) -0.13309(18) 0.24805(15) 0.0394(5) Uani 1 1 d . . . . .
H45 H 0.258728 -0.078506 0.285602 0.047 Uiso 1 1 calc R U . . .
C46 C 0.5162(3) -0.24518(18) 0.14176(14) 0.0391(5) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O2 Zn1 O7 89.02(7) 1_434 . ?
O2 Zn1 O8 107.10(9) 1_434 . ?
O2 Zn1 O11 87.48(7) 1_434 1_455 ?
O6 Zn1 O2 109.89(8) . 1_434 ?
O6 Zn1 O7 92.97(7) . . ?
O6 Zn1 O8 142.96(9) . . ?
O6 Zn1 O11 95.08(7) . 1_455 ?
O8 Zn1 O7 85.64(8) . . ?
O8 Zn1 O11 88.42(8) . 1_455 ?
O11 Zn1 O7 171.91(7) 1_455 . ?
O3 S1 O4 119.66(11) . . ?
O3 S1 C17 108.02(11) . . ?
O3 S1 C20 107.96(11) . . ?
O4 S1 C17 107.75(11) . . ?
O4 S1 C20 109.06(11) . . ?
C17 S1 C20 103.15(11) . . ?
C1 O2 Zn1 135.79(16) . 1_676 ?
C38 O6 Zn1 128.49(16) . . ?
Zn1 O7 H7A 110.4 . . ?
Zn1 O7 H7B 110.5 . . ?
H7A O7 H7B 103.6 . . ?
C39 O8 Zn1 104.04(19) . . ?
C46 O11 Zn1 129.73(15) . 1_655 ?
C9 N1 C8 119.9(2) . . ?
C13 N1 C8 119.8(2) . . ?
C13 N1 C9 120.3(2) . . ?
C28 N2 C29 120.45(19) . . ?
C28 N2 C31 120.40(18) . . ?
C29 N2 C31 119.02(18) . . ?
O1 C1 O2 125.2(2) . . ?
O1 C1 C2 119.4(2) . . ?
O2 C1 C2 115.3(2) . . ?
C3 C2 C1 119.6(2) . . ?
C7 C2 C1 121.2(2) . . ?
C7 C2 C3 119.2(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C8 119.8(3) . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 C8 120.6(3) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(2) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.4(3) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
N1 C8 C5 111.0(2) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C5 C8 H8A 109.4 . . ?
C5 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 H9 119.5 . . ?
N1 C9 C10 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C14 121.0(2) . . ?
C12 C11 C10 116.9(2) . . ?
C12 C11 C14 122.0(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
N1 C13 C12 120.7(2) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 120.9(2) . . ?
C19 C14 C11 121.0(2) . . ?
C19 C14 C15 118.1(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(2) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 S1 119.71(18) . . ?
C18 C17 S1 119.16(19) . . ?
C18 C17 C16 121.1(2) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(2) . . ?
C19 C18 H18 120.5 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 S1 120.26(18) . . ?
C25 C20 S1 118.10(18) . . ?
C25 C20 C21 121.5(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 C26 121.4(2) . . ?
C24 C23 C26 119.2(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 C24 118.9(2) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C27 C26 C23 122.9(2) . . ?
C30 C26 C23 119.9(2) . . ?
C30 C26 C27 117.2(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
N2 C28 C27 120.7(2) . . ?
N2 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N2 C29 H29 119.7 . . ?
N2 C29 C30 120.7(2) . . ?
C30 C29 H29 119.7 . . ?
C26 C30 H30 119.7 . . ?
C29 C30 C26 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
N2 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
N2 C31 C32 111.68(18) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C33 C32 C31 118.10(19) . . ?
C37 C32 C31 122.70(19) . . ?
C37 C32 C33 119.1(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.2(2) . . ?
C34 C35 C38 120.83(19) . . ?
C36 C35 C38 119.9(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(2) . . ?
C36 C37 H37 119.6 . . ?
O5 C38 O6 125.2(2) . . ?
O5 C38 C35 118.5(2) . . ?
O6 C38 C35 116.3(2) . . ?
O8 C39 C40 115.5(3) . . ?
O9 C39 O8 123.1(3) . . ?
O9 C39 C40 121.4(3) . . ?
C41 C40 C39 120.1(2) . . ?
C41 C40 C45 119.3(2) . . ?
C45 C40 C39 120.4(2) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C46 119.5(2) . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 C46 121.2(2) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.7(2) . . ?
C44 C45 H45 120.1 . . ?
O10 C46 O11 125.2(2) . . ?
O10 C46 C43 117.0(2) . . ?
O11 C46 C43 117.8(2) . . ?
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
Zn1 O2 1.9970(16) 1_434 ?
Zn1 O6 1.9929(16) . ?
Zn1 O7 2.263(2) . ?
Zn1 O8 2.012(2) . ?
Zn1 O11 2.0755(17) 1_455 ?
S1 O3 1.4371(18) . ?
S1 O4 1.4377(18) . ?
S1 C17 1.771(2) . ?
S1 C20 1.774(2) . ?
O1 C1 1.242(3) . ?
O2 C1 1.260(3) . ?
O5 C38 1.252(3) . ?
O6 C38 1.269(3) . ?
O7 H7A 0.8684 . ?
O7 H7B 0.8684 . ?
O8 C39 1.281(4) . ?
O9 C39 1.227(4) . ?
O10 C46 1.256(3) . ?
O11 C46 1.258(3) . ?
N1 C8 1.497(3) . ?
N1 C9 1.354(3) . ?
N1 C13 1.336(3) . ?
N2 C28 1.346(3) . ?
N2 C29 1.347(3) . ?
N2 C31 1.482(3) . ?
C1 C2 1.509(3) . ?
C2 C3 1.387(4) . ?
C2 C7 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.394(4) . ?
C5 C6 1.381(4) . ?
C5 C8 1.513(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.369(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.398(3) . ?
C11 C12 1.396(3) . ?
C11 C14 1.481(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(3) . ?
C14 C19 1.396(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(3) . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 C25 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(3) . ?
C23 C24 1.396(3) . ?
C23 C26 1.478(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(3) . ?
C26 C30 1.392(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.367(3) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.512(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.391(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(3) . ?
C35 C36 1.392(3) . ?
C35 C38 1.504(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C39 C40 1.501(4) . ?
C40 C41 1.392(4) . ?
C40 C45 1.395(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(3) . ?
C43 C44 1.390(3) . ?
C43 C46 1.512(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C45 H45 0.9500 . ?
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
Zn1 O2 C1 O1 15.5(4) 1_676 . . . ?
Zn1 O2 C1 C2 -167.37(17) 1_676 . . . ?
Zn1 O6 C38 O5 -16.6(4) . . . . ?
Zn1 O6 C38 C35 166.01(15) . . . . ?
Zn1 O8 C39 O9 -1.2(3) . . . . ?
Zn1 O8 C39 C40 177.45(16) . . . . ?
Zn1 O11 C46 O10 -105.3(3) 1_655 . . . ?
Zn1 O11 C46 C43 75.4(3) 1_655 . . . ?
S1 C17 C18 C19 175.7(2) . . . . ?
S1 C20 C21 C22 -174.16(18) . . . . ?
S1 C20 C25 C24 174.9(2) . . . . ?
O1 C1 C2 C3 -174.4(3) . . . . ?
O1 C1 C2 C7 8.6(4) . . . . ?
O2 C1 C2 C3 8.3(3) . . . . ?
O2 C1 C2 C7 -168.6(2) . . . . ?
O3 S1 C17 C16 167.48(18) . . . . ?
O3 S1 C17 C18 -10.6(2) . . . . ?
O3 S1 C20 C21 -171.31(19) . . . . ?
O3 S1 C20 C25 12.1(2) . . . . ?
O4 S1 C17 C16 36.9(2) . . . . ?
O4 S1 C17 C18 -141.2(2) . . . . ?
O4 S1 C20 C21 -39.8(2) . . . . ?
O4 S1 C20 C25 143.6(2) . . . . ?
O8 C39 C40 C41 25.4(3) . . . . ?
O8 C39 C40 C45 -150.6(2) . . . . ?
O9 C39 C40 C41 -156.0(3) . . . . ?
O9 C39 C40 C45 28.0(4) . . . . ?
N1 C9 C10 C11 1.3(4) . . . . ?
N2 C29 C30 C26 1.9(3) . . . . ?
N2 C31 C32 C33 -154.88(19) . . . . ?
N2 C31 C32 C37 28.9(3) . . . . ?
C1 C2 C3 C4 -175.1(3) . . . . ?
C1 C2 C7 C6 176.4(2) . . . . ?
C2 C3 C4 C5 -1.9(4) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C8 179.8(3) . . . . ?
C4 C5 C6 C7 1.0(4) . . . . ?
C4 C5 C8 N1 78.9(3) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C6 C5 C8 N1 -101.7(3) . . . . ?
C7 C2 C3 C4 2.0(4) . . . . ?
C8 N1 C9 C10 176.5(2) . . . . ?
C8 N1 C13 C12 -178.0(2) . . . . ?
C8 C5 C6 C7 -178.4(2) . . . . ?
C9 N1 C8 C5 -80.6(3) . . . . ?
C9 N1 C13 C12 -1.5(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C9 C10 C11 C14 -177.8(2) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C10 C11 C14 C15 -19.2(3) . . . . ?
C10 C11 C14 C19 157.9(2) . . . . ?
C11 C12 C13 N1 1.9(4) . . . . ?
C11 C14 C15 C16 174.6(2) . . . . ?
C11 C14 C19 C18 -176.0(2) . . . . ?
C12 C11 C14 C15 164.0(2) . . . . ?
C12 C11 C14 C19 -18.9(3) . . . . ?
C13 N1 C8 C5 95.9(3) . . . . ?
C13 N1 C9 C10 0.0(4) . . . . ?
C14 C11 C12 C13 176.3(2) . . . . ?
C14 C15 C16 C17 1.6(3) . . . . ?
C15 C14 C19 C18 1.2(4) . . . . ?
C15 C16 C17 S1 -177.14(18) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C17 C18 C19 -2.3(4) . . . . ?
C17 S1 C20 C21 74.5(2) . . . . ?
C17 S1 C20 C25 -102.1(2) . . . . ?
C17 C18 C19 C14 1.3(4) . . . . ?
C19 C14 C15 C16 -2.6(3) . . . . ?
C20 S1 C17 C16 -78.4(2) . . . . ?
C20 S1 C17 C18 103.6(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C20 C25 C24 -1.6(4) . . . . ?
C21 C22 C23 C24 -3.2(4) . . . . ?
C21 C22 C23 C26 174.9(2) . . . . ?
C22 C23 C24 C25 3.8(4) . . . . ?
C22 C23 C26 C27 30.5(3) . . . . ?
C22 C23 C26 C30 -148.5(2) . . . . ?
C23 C24 C25 C20 -1.5(4) . . . . ?
C23 C26 C27 C28 176.9(2) . . . . ?
C23 C26 C30 C29 -178.9(2) . . . . ?
C24 C23 C26 C27 -151.4(2) . . . . ?
C24 C23 C26 C30 29.5(3) . . . . ?
C25 C20 C21 C22 2.3(4) . . . . ?
C26 C23 C24 C25 -174.2(2) . . . . ?
C26 C27 C28 N2 2.3(3) . . . . ?
C27 C26 C30 C29 2.0(3) . . . . ?
C28 N2 C29 C30 -3.8(3) . . . . ?
C28 N2 C31 C32 87.7(2) . . . . ?
C29 N2 C28 C27 1.7(3) . . . . ?
C29 N2 C31 C32 -88.1(2) . . . . ?
C30 C26 C27 C28 -4.0(3) . . . . ?
C31 N2 C28 C27 -174.0(2) . . . . ?
C31 N2 C29 C30 172.0(2) . . . . ?
C31 C32 C33 C34 -174.1(2) . . . . ?
C31 C32 C37 C36 172.4(2) . . . . ?
C32 C33 C34 C35 1.4(3) . . . . ?
C33 C32 C37 C36 -3.7(3) . . . . ?
C33 C34 C35 C36 -3.6(3) . . . . ?
C33 C34 C35 C38 174.1(2) . . . . ?
C34 C35 C36 C37 2.2(3) . . . . ?
C34 C35 C38 O5 -153.2(2) . . . . ?
C34 C35 C38 O6 24.4(3) . . . . ?
C35 C36 C37 C32 1.5(4) . . . . ?
C36 C35 C38 O5 24.5(3) . . . . ?
C36 C35 C38 O6 -158.0(2) . . . . ?
C37 C32 C33 C34 2.3(3) . . . . ?
C38 C35 C36 C37 -175.5(2) . . . . ?
C39 C40 C41 C42 -173.7(2) . . . . ?
C39 C40 C45 C44 171.8(2) . . . . ?
C40 C41 C42 C43 1.7(4) . . . . ?
C41 C40 C45 C44 -4.2(3) . . . . ?
C41 C42 C43 C44 -3.7(3) . . . . ?
C41 C42 C43 C46 176.9(2) . . . . ?
C42 C43 C44 C45 1.7(3) . . . . ?
C42 C43 C46 O10 14.2(3) . . . . ?
C42 C43 C46 O11 -166.5(2) . . . . ?
C43 C44 C45 C40 2.2(3) . . . . ?
C44 C43 C46 O10 -165.2(2) . . . . ?
C44 C43 C46 O11 14.2(3) . . . . ?
C45 C40 C41 C42 2.3(3) . . . . ?
C46 C43 C44 C45 -178.9(2) . . . . ?
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 0.055 0.092 0.345 30.2 9.6 ?
2 -0.055 -0.092 0.655 30.2 9.4 ?
3 -0.991 0.500 0.000 178.3 48.0 ?
