#------------------------------------------------------------------------------
#$Date: 2026-05-06 00:39:57 +0200 (Wed, 06 May 2026) $
#$Revision: 305875 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/19/7251959.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_7251959
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         'C43 H30 Cd N2 O10 S'
_chemical_formula_sum            'C43 H30 Cd N2 O10 S'
_chemical_formula_weight         879.15
_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   geom
_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                93.4060(10)
_cell_angle_beta                 95.0740(10)
_cell_angle_gamma                105.8870(10)
_cell_formula_units_Z            2
_cell_length_a                   9.22150(10)
_cell_length_b                   13.5848(2)
_cell_length_c                   17.1714(3)
_cell_measurement_reflns_used    22488
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      77.7910
_cell_measurement_theta_min      3.3500
_cell_volume                     2052.96(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     82.00 111.00   0.50    0.05    --  106.74-125.00-180.00   58
  2  ω     54.00  80.00   0.50    0.05    --  106.74-125.00-180.00   52
  3  ω     38.00  92.00   0.50    0.05    --  106.74-125.00-150.00  108
  4  ω     63.00 111.00   0.50    0.05    --  106.74-125.00   0.00   96
  5  ω     38.00  71.00   0.50    0.05    --  106.74 -99.00  60.00   66
  6  ω     76.00 105.00   0.50    0.05    --  106.74 -99.00  60.00   58
  7  ω     76.00 101.00   0.50    0.05    --  106.74 -99.00  90.00   50
  8  ω     37.00  62.00   0.50    0.05    --  106.74 -99.00  90.00   50
  9  ω    -21.00  68.00   0.50    0.05    --   45.20 -96.00-139.00  178
 10  ω     61.00  96.00   0.50    0.05    --  106.74 -96.00-139.00   70
 11  ω     53.00 102.00   0.50    0.05    --  106.74 -77.00-120.00   98
 12  ω     38.00  63.00   0.50    0.05    --  106.74 -57.00-180.00   50
 13  ω     37.00  63.00   0.50    0.05    --  106.74 -57.00-150.00   52
 14  ω    -14.00  36.00   0.50    0.05    --   45.20 -38.00 -30.00  100
 15  ω     34.00  59.00   0.50    0.05    --  106.74 -57.00  60.00   50
 16  ω     38.00  63.00   0.50    0.05    --  106.74 -57.00  30.00   50
 17  ω     36.00  62.00   0.50    0.05    --  106.74 -57.00   0.00   52
 18  ω    106.00 161.00   0.50    0.05    --  106.74  19.00 -60.00  110
 19  ω     94.00 150.00   0.50    0.05    --  106.74  19.00-120.00  112
 20  ω     84.00 162.00   0.50    0.05    --  106.74  96.00 -30.00  156
 21  ω     94.00 170.00   0.50    0.05    --  106.74  38.00 120.00  152
 22  ω    -17.00  19.00   0.50    0.05    --  -45.20  19.00-120.00   72
 23  ω    -56.00   9.00   0.50    0.05    --  -45.20  57.00-150.00  130
 24  ω    -29.00  30.00   0.50    0.05    --  -45.20  19.00 -30.00  118
 25  ω   -108.00 -24.00   0.50    0.05    --  -97.00  77.00 150.00  168
 26  ω   -124.00 -66.00   0.50    0.05    --  -97.00 142.00 162.96  116
 27  ω    -58.00 -32.00   0.50    0.05    --  -97.00 142.00 162.96   52
 28  ω    -63.00 -32.00   0.50    0.05    --  -97.00 125.00   0.00   62
 29  ω   -102.00 -74.00   0.50    0.05    --  -97.00  96.00 -30.00   56
 30  ω   -112.00 -72.00   0.50    0.05    --  -97.00 125.00   0.00   80
 31  ω   -112.00 -48.00   0.50    0.05    --  -97.00 125.00 -30.00  128
 32  ω    -69.00   6.00   0.50    0.05    --  -45.20  96.00 -30.00  150
 33  ω   -112.00 -73.00   0.50    0.05    --  -97.00 125.00-150.00   78
 34  ω   -169.00 -87.00   0.50    0.05    --  -97.00 -57.00 -60.00  164
 35  ω   -162.00 -82.00   0.50    0.05    --  -97.00 -57.00 -90.00  160
 36  ω   -104.00 -74.00   0.50    0.05    --  -97.00 -77.00-180.00   60
 37  ω   -164.00-120.00   0.50    0.05    --  -97.00 -77.00-180.00   88
 38  ω   -167.00 -91.00   0.50    0.05    --  -97.00 -99.00-150.00  152
 39  ω   -161.00-117.00   0.50    0.05    --  -97.00 -96.00-139.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0876723000
_diffrn_orient_matrix_UB_12      0.1148942000
_diffrn_orient_matrix_UB_13      0.0073920000
_diffrn_orient_matrix_UB_21      0.0421327000
_diffrn_orient_matrix_UB_22      -0.0109272000
_diffrn_orient_matrix_UB_23      -0.0842887000
_diffrn_orient_matrix_UB_31      -0.1451634000
_diffrn_orient_matrix_UB_32      0.0262423000
_diffrn_orient_matrix_UB_33      -0.0318688000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25235
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.146
_diffrn_reflns_theta_min         2.593
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.235
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         8226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0406
_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)+(0.0865P)²+1.0526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1176
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7988
_reflns_number_total             8226
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00124f2.cif
_cod_data_source_block           hy_CCDC1
_cod_database_code               7251959
_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   0.990
_shelx_estimated_absorpt_t_min   0.950
_diffrn_oxdiff_ac3_digest_hkl    41c499d63effc449a7157b4c9a75133d4c6a8a
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C31(H31A,H31B)
2.b 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), C42(H42), C43(H43)
;
_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:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.320
_oxdiff_exptl_absorpt_empirical_full_min 0.290
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
Cd1 Cd 0.74593(2) 1.27926(2) 0.76289(2) 0.02851(8) Uani 1 1 d . . . . .
S1 S 0.46826(7) 0.28777(5) 0.31824(4) 0.03183(14) Uani 1 1 d . . . . .
O1 O 0.6034(3) 1.15088(16) 0.81644(13) 0.0430(5) Uani 1 1 d . . . . .
O2 O 0.6468(3) 1.03946(18) 0.89779(15) 0.0555(6) Uani 1 1 d . . . . .
O3 O 0.5421(2) 0.23318(17) 0.37023(12) 0.0403(4) Uani 1 1 d . . . . .
O4 O 0.5539(2) 0.35379(17) 0.26596(12) 0.0407(5) Uani 1 1 d . . . . .
O5 O -0.2234(3) -0.59248(19) -0.13597(17) 0.0564(6) Uani 1 1 d . . . . .
O6 O -0.4411(3) -0.62077(18) -0.20775(13) 0.0540(6) Uani 1 1 d . . . . .
O7 O 0.9973(3) 1.28072(19) 0.80814(14) 0.0503(5) Uani 1 1 d . . . . .
O8 O 0.9651(3) 1.3854(2) 0.71756(16) 0.0552(6) Uani 1 1 d . . . . .
O9 O 0.7792(2) 1.15346(18) 0.65694(13) 0.0430(5) Uani 1 1 d . . . . .
O10 O 0.5937(2) 1.22599(15) 0.64442(11) 0.0338(4) Uani 1 1 d . . . . .
N1 N 0.0981(3) 0.68308(19) 0.62216(15) 0.0367(5) Uani 1 1 d . . . . .
N2 N -0.3396(2) -0.15770(17) 0.06821(13) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.5760(3) 1.0624(2) 0.84022(16) 0.0332(5) Uani 1 1 d . . . . .
C2 C 0.4422(3) 0.9814(2) 0.79716(16) 0.0322(5) Uani 1 1 d . . . . .
C3 C 0.3843(4) 0.8881(2) 0.82747(19) 0.0411(6) Uani 1 1 d . . . . .
H3 H 0.431854 0.873730 0.875139 0.049 Uiso 1 1 calc R U . . .
C4 C 0.2585(3) 0.8156(2) 0.7894(2) 0.0430(7) Uani 1 1 d . . . . .
H4 H 0.219621 0.752345 0.811253 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1890(3) 0.8349(2) 0.71952(18) 0.0369(6) Uani 1 1 d . . . . .
C6 C 0.2468(3) 0.9272(2) 0.68817(17) 0.0398(6) Uani 1 1 d . . . . .
H6 H 0.200061 0.940788 0.639984 0.048 Uiso 1 1 calc R U . . .
C7 C 0.3732(3) 1.0005(2) 0.72698(17) 0.0366(6) Uani 1 1 d . . . . .
H7 H 0.412244 1.063852 0.705179 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0524(3) 0.7550(2) 0.6777(2) 0.0450(7) Uani 1 1 d . . . . .
H8A H -0.006208 0.715474 0.716873 0.054 Uiso 1 1 calc R U . . .
H8B H -0.014054 0.789524 0.648382 0.054 Uiso 1 1 calc R U . . .
C9 C 0.1208(4) 0.7067(2) 0.54835(19) 0.0421(6) Uani 1 1 d . . . . .
H9 H 0.102272 0.767666 0.530884 0.050 Uiso 1 1 calc R U . . .
C10 C 0.1707(4) 0.6434(2) 0.49778(18) 0.0398(6) Uani 1 1 d . . . . .
H10 H 0.184813 0.660645 0.445620 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2006(3) 0.5543(2) 0.52271(15) 0.0301(5) Uani 1 1 d . . . . .
C12 C 0.1709(3) 0.5315(2) 0.59897(16) 0.0373(6) Uani 1 1 d . . . . .
H12 H 0.185732 0.470173 0.617700 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1205(3) 0.5964(2) 0.64734(17) 0.0390(6) Uani 1 1 d . . . . .
H13 H 0.101350 0.579650 0.699090 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2603(3) 0.4866(2) 0.47116(15) 0.0301(5) Uani 1 1 d . . . . .
C15 C 0.3056(5) 0.5154(3) 0.3992(2) 0.0577(10) Uani 1 1 d . . . . .
H15 H 0.295315 0.578599 0.381920 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3657(5) 0.4540(3) 0.3518(2) 0.0557(9) Uani 1 1 d . . . . .
H16 H 0.394756 0.474512 0.302178 0.067 Uiso 1 1 calc R U . . .
C17 C 0.3832(3) 0.3637(2) 0.37663(15) 0.0311(5) Uani 1 1 d . . . . .
C18 C 0.3392(5) 0.3331(3) 0.4473(2) 0.0550(9) Uani 1 1 d . . . . .
H18 H 0.350422 0.269984 0.464282 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2780(5) 0.3946(3) 0.4943(2) 0.0542(9) Uani 1 1 d . . . . .
H19 H 0.247577 0.372953 0.543405 0.065 Uiso 1 1 calc R U . . .
C20 C 0.3136(3) 0.1974(2) 0.26262(15) 0.0293(5) Uani 1 1 d . . . . .
C21 C 0.2363(3) 0.2271(2) 0.19870(16) 0.0333(5) Uani 1 1 d . . . . .
H21 H 0.269915 0.294749 0.182919 0.040 Uiso 1 1 calc R U . . .
C22 C 0.1101(3) 0.1567(2) 0.15865(16) 0.0331(5) Uani 1 1 d . . . . .
H22 H 0.056936 0.176258 0.115024 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0600(3) 0.0572(2) 0.18159(14) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.1423(3) 0.0281(2) 0.24349(17) 0.0351(6) Uani 1 1 d . . . . .
H24 H 0.111892 -0.040490 0.257733 0.042 Uiso 1 1 calc R U . . .
C25 C 0.2680(3) 0.0979(2) 0.28462(17) 0.0352(6) Uani 1 1 d . . . . .
H25 H 0.322587 0.077876 0.327497 0.042 Uiso 1 1 calc R U . . .
C26 C -0.0795(3) -0.01734(19) 0.14168(14) 0.0270(5) Uani 1 1 d . . . . .
C27 C -0.1400(3) -0.0063(2) 0.06612(15) 0.0312(5) Uani 1 1 d . . . . .
H27 H -0.091675 0.050689 0.039202 0.037 Uiso 1 1 calc R U . . .
C28 C -0.2684(3) -0.0772(2) 0.03063(15) 0.0321(5) Uani 1 1 d . . . . .
H28 H -0.307514 -0.069429 -0.021000 0.038 Uiso 1 1 calc R U . . .
C29 C -0.2864(3) -0.1705(2) 0.14154(15) 0.0318(5) Uani 1 1 d . . . . .
H29 H -0.338165 -0.227610 0.167412 0.038 Uiso 1 1 calc R U . . .
C30 C -0.1578(3) -0.1013(2) 0.17894(15) 0.0304(5) Uani 1 1 d . . . . .
H30 H -0.121688 -0.110742 0.230728 0.037 Uiso 1 1 calc R U . . .
C31 C -0.4747(3) -0.2356(2) 0.02807(17) 0.0337(5) Uani 1 1 d . . . . .
H31A H -0.532421 -0.201499 -0.007448 0.040 Uiso 1 1 calc R U . . .
H31B H -0.541167 -0.266212 0.067731 0.040 Uiso 1 1 calc R U . . .
C32 C -0.4342(3) -0.3205(2) -0.01913(15) 0.0296(5) Uani 1 1 d . . . . .
C33 C -0.5445(3) -0.3814(2) -0.07600(17) 0.0380(6) Uani 1 1 d . . . . .
H33 H -0.639312 -0.366969 -0.085654 0.046 Uiso 1 1 calc R U . . .
C34 C -0.5165(3) -0.4624(2) -0.11832(17) 0.0388(6) Uani 1 1 d . . . . .
H34 H -0.592618 -0.503717 -0.156785 0.047 Uiso 1 1 calc R U . . .
C35 C -0.3787(3) -0.4841(2) -0.10536(16) 0.0344(6) Uani 1 1 d . . . . .
C36 C -0.2689(3) -0.4233(2) -0.04922(18) 0.0384(6) Uani 1 1 d . . . . .
H36 H -0.173900 -0.437585 -0.040004 0.046 Uiso 1 1 calc R U . . .
C37 C -0.2959(3) -0.3418(2) -0.00629(17) 0.0364(6) Uani 1 1 d . . . . .
H37 H -0.219405 -0.300413 0.032013 0.044 Uiso 1 1 calc R U . . .
C38 C -0.3469(4) -0.5712(2) -0.15267(17) 0.0386(6) Uani 1 1 d . . . . .
C39 C 1.0480(4) 1.3497(3) 0.7638(2) 0.0481(7) Uani 1 1 d . . . . .
C40 C 0.6555(3) 1.1583(2) 0.62258(15) 0.0312(5) Uani 1 1 d . . . . .
C41 C 0.5756(3) 1.0779(2) 0.55777(14) 0.0286(5) Uani 1 1 d . . . . .
C42 C 0.4270(3) 1.0699(2) 0.52783(16) 0.0340(6) Uani 1 1 d . . . . .
H42 H 0.376994 1.117563 0.546644 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3528(3) 0.9922(2) 0.47069(15) 0.0326(5) Uani 1 1 d . . . . .
H43 H 0.251280 0.986686 0.450560 0.039 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 0.0181 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'
Cd Cd 0.1185 4.6533 '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'
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
O1 Cd1 O5 98.92(9) . 1_676 ?
O1 Cd1 O6 87.88(9) . 1_676 ?
O1 Cd1 O7 104.21(9) . . ?
O1 Cd1 O8 159.05(10) . . ?
O1 Cd1 O9 88.92(8) . . ?
O1 Cd1 O10 89.86(8) . . ?
O1 Cd1 C39 131.96(10) . . ?
O5 Cd1 O6 53.23(9) 1_676 1_676 ?
O5 Cd1 O7 85.08(9) 1_676 . ?
O5 Cd1 O8 86.90(10) 1_676 . ?
O5 Cd1 O9 166.63(8) 1_676 . ?
O5 Cd1 C39 84.96(10) 1_676 . ?
O6 Cd1 C39 128.46(10) 1_676 . ?
O7 Cd1 O6 138.13(8) . 1_676 ?
O7 Cd1 O9 82.50(8) . . ?
O7 Cd1 C39 27.97(10) . . ?
O8 Cd1 O6 111.34(9) . 1_676 ?
O8 Cd1 O7 55.98(9) . . ?
O8 Cd1 O9 82.08(9) . . ?
O8 Cd1 C39 28.02(10) . . ?
O9 Cd1 O6 138.50(7) . 1_676 ?
O9 Cd1 C39 81.76(9) . . ?
O10 Cd1 O5 136.38(8) . 1_676 ?
O10 Cd1 O6 84.83(7) . 1_676 ?
O10 Cd1 O7 134.04(8) . . ?
O10 Cd1 O8 99.80(8) . . ?
O10 Cd1 O9 53.79(7) . . ?
O10 Cd1 C39 119.75(9) . . ?
O3 S1 C17 107.48(13) . . ?
O3 S1 C20 107.95(13) . . ?
O4 S1 O3 119.98(13) . . ?
O4 S1 C17 107.25(13) . . ?
O4 S1 C20 108.76(12) . . ?
C20 S1 C17 104.34(12) . . ?
C1 O1 Cd1 152.0(2) . . ?
C38 O5 Cd1 97.6(2) . 1_434 ?
C38 O6 Cd1 88.1(2) . 1_434 ?
C39 O7 Cd1 89.90(19) . . ?
C39 O8 Cd1 90.3(2) . . ?
C40 O9 Cd1 87.30(16) . . ?
C40 O10 Cd1 96.21(16) . . ?
C9 N1 C8 120.2(3) . . ?
C13 N1 C8 119.2(3) . . ?
C13 N1 C9 120.5(3) . . ?
C28 N2 C29 120.8(2) . . ?
C28 N2 C31 120.0(2) . . ?
C29 N2 C31 119.1(2) . . ?
O1 C1 C2 116.7(3) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 118.8(2) . . ?
C3 C2 C1 121.1(3) . . ?
C7 C2 C1 120.0(2) . . ?
C7 C2 C3 118.9(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C8 120.0(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 C8 120.6(3) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.3(3) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
N1 C8 C5 111.3(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 119.6 . . ?
N1 C9 C10 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C14 122.1(2) . . ?
C12 C11 C10 116.6(3) . . ?
C12 C11 C14 121.3(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
N1 C13 C12 120.6(3) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C11 121.0(3) . . ?
C19 C14 C11 121.4(2) . . ?
C19 C14 C15 117.6(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 S1 119.9(2) . . ?
C18 C17 S1 119.8(2) . . ?
C18 C17 C16 120.3(3) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 121.4(3) . . ?
C14 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 S1 120.0(2) . . ?
C25 C20 S1 119.1(2) . . ?
C25 C20 C21 120.8(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.1(3) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C26 121.2(2) . . ?
C24 C23 C22 119.1(2) . . ?
C24 C23 C26 119.6(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C27 C26 C23 122.0(2) . . ?
C30 C26 C23 120.9(2) . . ?
C30 C26 C27 117.0(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.7 . . ?
N2 C28 C27 120.6(2) . . ?
N2 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N2 C29 H29 119.9 . . ?
N2 C29 C30 120.3(2) . . ?
C30 C29 H29 119.9 . . ?
C26 C30 H30 119.6 . . ?
C29 C30 C26 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
N2 C31 H31A 109.1 . . ?
N2 C31 H31B 109.1 . . ?
N2 C31 C32 112.6(2) . . ?
H31A C31 H31B 107.8 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C33 C32 C31 117.6(2) . . ?
C37 C32 C31 123.1(2) . . ?
C37 C32 C33 119.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C38 120.7(3) . . ?
C36 C35 C34 119.1(3) . . ?
C36 C35 C38 120.2(3) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(3) . . ?
C37 C36 H36 119.6 . . ?
C32 C37 H37 120.0 . . ?
C36 C37 C32 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
O5 C38 C35 118.8(3) . . ?
O6 C38 O5 121.0(3) . . ?
O6 C38 C35 120.2(3) . . ?
O7 C39 Cd1 62.13(17) . . ?
O7 C39 O8 123.8(3) . . ?
O8 C39 Cd1 61.67(17) . . ?
O9 C40 O10 121.3(2) . . ?
O9 C40 C41 119.0(2) . . ?
O10 C40 C41 119.6(2) . . ?
C42 C41 C40 120.5(2) . . ?
C43 C41 C40 120.1(2) 2_676 . ?
C43 C41 C42 119.4(2) 2_676 . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.2 . . ?
C41 C43 H43 119.5 2_676 . ?
C42 C43 C41 120.9(2) . 2_676 ?
C42 C43 H43 119.5 . . ?
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
Cd1 O1 2.183(2) . ?
Cd1 O5 2.327(2) 1_676 ?
Cd1 O6 2.536(3) 1_676 ?
Cd1 O7 2.373(2) . ?
Cd1 O8 2.363(2) . ?
Cd1 O9 2.518(2) . ?
Cd1 O10 2.3229(18) . ?
Cd1 C39 2.685(3) . ?
S1 O3 1.435(2) . ?
S1 O4 1.438(2) . ?
S1 C17 1.773(3) . ?
S1 C20 1.765(3) . ?
O1 C1 1.259(3) . ?
O2 C1 1.239(4) . ?
O5 C38 1.263(4) . ?
O6 C38 1.250(4) . ?
O7 C39 1.259(4) . ?
O8 C39 1.261(4) . ?
O9 C40 1.258(4) . ?
O10 C40 1.263(3) . ?
N1 C8 1.493(4) . ?
N1 C9 1.346(4) . ?
N1 C13 1.339(4) . ?
N2 C28 1.345(3) . ?
N2 C29 1.349(3) . ?
N2 C31 1.479(3) . ?
C1 C2 1.510(4) . ?
C2 C3 1.385(4) . ?
C2 C7 1.385(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 C6 1.383(4) . ?
C5 C8 1.510(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(4) . ?
C11 C12 1.397(4) . ?
C11 C14 1.483(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(4) . ?
C14 C19 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(4) . ?
C17 C18 1.366(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(4) . ?
C20 C25 1.387(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(4) . ?
C23 C24 1.390(4) . ?
C23 C26 1.483(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(4) . ?
C26 C30 1.396(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.371(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.373(4) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.519(4) . ?
C32 C33 1.393(4) . ?
C32 C37 1.385(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C35 C36 1.383(4) . ?
C35 C38 1.505(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9500 . ?
C40 C41 1.498(4) . ?
C41 C42 1.393(4) . ?
C41 C43 1.388(4) 2_676 ?
C42 H42 0.9500 . ?
C42 C43 1.381(4) . ?
C43 H43 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
Cd1 O1 C1 O2 68.9(5) . . . . ?
Cd1 O1 C1 C2 -114.3(4) . . . . ?
Cd1 O5 C38 O6 3.4(3) 1_434 . . . ?
Cd1 O5 C38 C35 -176.1(2) 1_434 . . . ?
Cd1 O6 C38 O5 -3.1(3) 1_434 . . . ?
Cd1 O6 C38 C35 176.4(2) 1_434 . . . ?
Cd1 O7 C39 O8 -2.0(4) . . . . ?
Cd1 O8 C39 O7 2.0(4) . . . . ?
Cd1 O9 C40 O10 11.5(3) . . . . ?
Cd1 O9 C40 C41 -164.7(2) . . . . ?
Cd1 O10 C40 O9 -12.5(3) . . . . ?
Cd1 O10 C40 C41 163.6(2) . . . . ?
S1 C17 C18 C19 177.6(3) . . . . ?
S1 C20 C21 C22 -176.3(2) . . . . ?
S1 C20 C25 C24 176.9(2) . . . . ?
O1 C1 C2 C3 -167.2(3) . . . . ?
O1 C1 C2 C7 11.4(4) . . . . ?
O2 C1 C2 C3 9.7(4) . . . . ?
O2 C1 C2 C7 -171.7(3) . . . . ?
O3 S1 C17 C16 150.6(3) . . . . ?
O3 S1 C17 C18 -27.6(3) . . . . ?
O3 S1 C20 C21 -169.8(2) . . . . ?
O3 S1 C20 C25 11.9(2) . . . . ?
O4 S1 C17 C16 20.3(3) . . . . ?
O4 S1 C17 C18 -157.9(3) . . . . ?
O4 S1 C20 C21 -38.1(2) . . . . ?
O4 S1 C20 C25 143.6(2) . . . . ?
O9 C40 C41 C42 168.6(3) . . . . ?
O9 C40 C41 C43 -8.6(4) . . . 2_676 ?
O10 C40 C41 C42 -7.6(4) . . . . ?
O10 C40 C41 C43 175.2(2) . . . 2_676 ?
N1 C9 C10 C11 -0.9(5) . . . . ?
N2 C29 C30 C26 -0.5(4) . . . . ?
N2 C31 C32 C33 -162.5(2) . . . . ?
N2 C31 C32 C37 19.7(4) . . . . ?
C1 C2 C3 C4 177.6(3) . . . . ?
C1 C2 C7 C6 -178.0(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C3 C2 C7 C6 0.6(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C8 179.4(3) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C4 C5 C8 N1 -89.2(3) . . . . ?
C5 C6 C7 C2 0.1(4) . . . . ?
C6 C5 C8 N1 90.1(3) . . . . ?
C7 C2 C3 C4 -1.0(4) . . . . ?
C8 N1 C9 C10 176.6(3) . . . . ?
C8 N1 C13 C12 -176.3(3) . . . . ?
C8 C5 C6 C7 -179.8(3) . . . . ?
C9 N1 C8 C5 -86.6(4) . . . . ?
C9 N1 C13 C12 1.8(4) . . . . ?
C9 C10 C11 C12 2.8(4) . . . . ?
C9 C10 C11 C14 -177.5(3) . . . . ?
C10 C11 C12 C13 -2.5(4) . . . . ?
C10 C11 C14 C15 7.6(4) . . . . ?
C10 C11 C14 C19 -174.8(3) . . . . ?
C11 C12 C13 N1 0.3(5) . . . . ?
C11 C14 C15 C16 178.0(4) . . . . ?
C11 C14 C19 C18 -177.5(4) . . . . ?
C12 C11 C14 C15 -172.6(3) . . . . ?
C12 C11 C14 C19 5.0(4) . . . . ?
C13 N1 C8 C5 91.5(3) . . . . ?
C13 N1 C9 C10 -1.5(5) . . . . ?
C14 C11 C12 C13 177.7(3) . . . . ?
C14 C15 C16 C17 -1.0(7) . . . . ?
C15 C14 C19 C18 0.1(6) . . . . ?
C15 C16 C17 S1 -177.1(3) . . . . ?
C15 C16 C17 C18 1.1(6) . . . . ?
C16 C17 C18 C19 -0.7(6) . . . . ?
C17 S1 C20 C21 76.1(2) . . . . ?
C17 S1 C20 C25 -102.2(2) . . . . ?
C17 C18 C19 C14 0.0(7) . . . . ?
C19 C14 C15 C16 0.4(6) . . . . ?
C20 S1 C17 C16 -94.9(3) . . . . ?
C20 S1 C17 C18 86.8(3) . . . . ?
C20 C21 C22 C23 0.1(4) . . . . ?
C21 C20 C25 C24 -1.4(4) . . . . ?
C21 C22 C23 C24 -2.6(4) . . . . ?
C21 C22 C23 C26 176.9(2) . . . . ?
C22 C23 C24 C25 3.2(4) . . . . ?
C22 C23 C26 C27 21.0(4) . . . . ?
C22 C23 C26 C30 -158.0(2) . . . . ?
C23 C24 C25 C20 -1.2(4) . . . . ?
C23 C26 C27 C28 179.4(2) . . . . ?
C23 C26 C30 C29 -179.6(2) . . . . ?
C24 C23 C26 C27 -159.5(2) . . . . ?
C24 C23 C26 C30 21.4(3) . . . . ?
C25 C20 C21 C22 1.9(4) . . . . ?
C26 C23 C24 C25 -176.3(2) . . . . ?
C26 C27 C28 N2 0.9(4) . . . . ?
C27 C26 C30 C29 1.3(4) . . . . ?
C28 N2 C29 C30 -0.2(4) . . . . ?
C28 N2 C31 C32 87.5(3) . . . . ?
C29 N2 C28 C27 0.0(4) . . . . ?
C29 N2 C31 C32 -90.3(3) . . . . ?
C30 C26 C27 C28 -1.6(4) . . . . ?
C31 N2 C28 C27 -177.7(2) . . . . ?
C31 N2 C29 C30 177.5(2) . . . . ?
C31 C32 C33 C34 -177.2(3) . . . . ?
C31 C32 C37 C36 177.2(3) . . . . ?
C32 C33 C34 C35 -0.4(5) . . . . ?
C33 C32 C37 C36 -0.6(4) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C33 C34 C35 C38 -178.8(3) . . . . ?
C34 C35 C36 C37 0.1(4) . . . . ?
C34 C35 C38 O5 -175.8(3) . . . . ?
C34 C35 C38 O6 4.6(4) . . . . ?
C35 C36 C37 C32 0.2(5) . . . . ?
C36 C35 C38 O5 5.4(4) . . . . ?
C36 C35 C38 O6 -174.1(3) . . . . ?
C37 C32 C33 C34 0.7(4) . . . . ?
C38 C35 C36 C37 178.8(3) . . . . ?
C40 C41 C42 C43 -176.9(3) . . . . ?
C41 C42 C43 C41 -0.3(5) . . . 2_676 ?
C43 C41 C42 C43 0.3(4) 2_676 . . . ?
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 0.000 0.000 0.500 169.2 53.1 ?
2 0.000 0.500 1.000 178.0 55.5 ?
