#------------------------------------------------------------------------------
#$Date: 2025-06-26 03:33:10 +0100 (Thu, 26 Jun 2025) $
#$Revision: 300213 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023526
loop_
_publ_author_name
'Parry, Christian S.'
'Abraham, Alex R.'
'Kwofie, Samuel K.'
'Wilson, Michael D.'
'Ramadhar, Timothy R.'
'Butcher, Raymond J.'
_publ_section_title
;
Syntheses and structures of dinuclear zinc(II) acetate-bridged
coordination compounds with the aromatic Schiff base chelators
N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide
and N-ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamide
;
_journal_coeditor_code HB8133
_journal_issue 7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989025005407
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Zn2 (C16 H17 N4 S)2 (C2 H3 O2)2]'
_chemical_formula_moiety 'C36 H40 N8 O4 S2 Zn2'
_chemical_formula_sum 'C36 H40 N8 O4 S2 Zn2'
_chemical_formula_weight 843.62
_chemical_name_systematic
Di-\m-acetato-bis({N-ethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II))
_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_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_cell_angle_alpha 67.101(2)
_cell_angle_beta 83.267(2)
_cell_angle_gamma 87.1500(10)
_cell_formula_units_Z 1
_cell_length_a 9.3280(2)
_cell_length_b 9.9979(2)
_cell_length_c 10.5761(2)
_cell_measurement_reflns_used 10059
_cell_measurement_temperature 100.00(10)
_cell_measurement_theta_max 75.5150
_cell_measurement_theta_min 4.5530
_cell_volume 902.33(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.91a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.91a (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
;
SHELXL2019/2 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.00(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method '\w scans'
_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 0.0370
_diffrn_reflns_av_unetI/netI 0.0260
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 17092
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 75.857
_diffrn_reflns_theta_min 4.564
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 3.145
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.76136
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour 'metallic orangish yellow'
_exptl_crystal_density_diffrn 1.553
_exptl_crystal_description needle
_exptl_crystal_F_000 436
_exptl_crystal_size_max 0.6
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 1.041
_refine_diff_density_min -0.611
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 237
_refine_ls_number_reflns 3599
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.071
_refine_ls_R_factor_all 0.0386
_refine_ls_R_factor_gt 0.0351
_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/[\s^2^(Fo^2^)+(0.0496P)^2^+0.8080P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0926
_refine_ls_wR_factor_ref 0.0989
_reflns_number_gt 3314
_reflns_number_total 3599
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8133.cif
_cod_data_source_block II
_cod_database_code 2023526
_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_min 0.254
_shelx_estimated_absorpt_t_max 0.744
_shelx_hkl_file
;
0 0 -1 2645.36 81.56
0 0 1 2706.39 81.41
0 0 -1 2673.22 80.94
0 0 -2 535.05 18.21
0 0 2 553.84 18.06
0 0 -2 530.11 17.01
0 0 -3 1177.33 38.45
0 0 3 1138.57 38.02
0 0 -3 1175.29 36.39
0 0 4 552.79 20.34
0 0 -4 540.54 20.48
0 0 -4 539.01 20.44
0 0 -4 576.38 20.79
0 0 -4 523.44 17.64
0 0 -5 230.03 11.62
0 0 -5 211.80 11.33
0 0 5 227.21 11.45
0 0 -5 224.67 8.53
0 0 -6 1121.88 40.93
0 0 -6 1126.40 40.96
0 0 -6 1118.16 36.03
0 0 6 1075.71 40.38
0 0 -7 192.45 9.11
0 0 -7 181.60 8.63
0 0 -7 188.86 8.76
0 0 -7 197.10 9.03
0 0 -7 186.30 8.90
0 0 -7 197.20 8.53
0 0 -7 196.39 8.84
0 0 -7 191.93 8.59
0 0 -7 193.62 12.57
0 0 -7 183.47 12.39
0 0 -8 71.14 4.89
0 0 -8 79.11 5.10
0 0 -8 66.33 4.89
0 0 -8 65.47 4.53
0 0 -8 82.57 5.45
0 0 -8 69.22 5.16
0 0 -8 67.58 4.80
0 0 -8 73.64 7.93
0 0 -8 72.45 7.82
0 0 -9 2.75 1.13
0 0 -9 3.25 1.17
0 0 -9 4.33 1.46
0 0 -9 6.24 1.36
0 0 -9 7.04 1.80
0 0 -9 5.12 1.47
0 0 -9 4.94 2.24
0 0 -9 4.91 2.36
0 0 -9 3.14 1.39
0 0 -10 1.81 0.92
0 0 -10 1.66 1.03
0 0 -10 1.88 1.06
0 0 -10 1.91 1.00
0 0 -11 0.99 0.74
0 0 -11 3.27 0.98
0 0 -11 2.41 0.89
0 0 -12 14.86 1.33
0 1 -11 5.60 1.08
0 1 -10 -1.72 0.85
0 1 -10 -0.19 0.71
0 1 -10 0.19 0.70
0 1 -10 -0.17 0.61
0 1 -10 0.75 0.83
0 1 -10 0.99 0.89
0 1 -9 22.68 2.83
0 1 -9 21.87 2.78
0 1 -9 18.78 2.33
0 1 -9 17.34 2.28
0 1 -9 15.59 2.17
0 1 -9 20.04 2.66
0 1 -9 20.98 2.70
0 1 -8 62.51 4.68
0 1 -8 55.58 4.28
0 1 -8 57.83 4.33
0 1 -8 47.86 6.62
0 1 -8 60.68 7.30
0 1 -8 67.17 4.90
0 1 -8 54.88 4.19
0 1 -8 65.76 4.91
0 1 -8 46.34 4.21
0 -1 7 252.27 15.93
0 1 -7 258.77 11.55
0 1 -7 261.39 11.29
0 1 -7 275.66 11.44
0 1 -7 244.25 15.54
0 1 -7 268.28 15.96
0 1 -7 278.40 11.91
0 1 -7 262.91 11.26
0 1 -7 286.42 11.94
0 1 -7 285.43 11.88
0 1 -6 520.63 18.65
0 1 -6 509.00 18.58
0 1 -6 510.11 18.59
0 1 -6 524.82 19.12
0 1 -6 546.57 19.11
0 -1 6 560.64 24.25
0 1 -6 510.12 18.77
0 -1 5 102.96 7.89
0 1 -5 107.08 5.30
0 1 -4 233.04 10.62
0 1 -4 223.59 8.20
0 -1 4 212.56 11.07
0 1 -4 214.36 8.66
0 1 -4 216.37 8.42
0 1 -3 3.87 1.14
0 1 -3 3.51 0.82
0 1 -3 4.08 1.28
0 1 -3 5.38 1.35
0 -1 3 1.96 1.11
0 1 -2 457.28 16.71
0 1 -2 452.51 16.67
0 1 -2 479.35 15.11
0 1 -2 477.83 15.11
0 1 -2 459.17 16.27
0 -1 2 500.48 17.26
0 -1 2 468.96 15.26
0 1 -1 1115.12 34.80
0 1 -1 1136.79 34.82
0 1 -1 1147.84 35.09
0 1 -1 1162.48 35.56
0 1 -1 1139.34 35.56
0 -1 1 1075.03 34.93
0 1 0 2455.79 74.00
0 1 0 2457.38 74.00
0 -1 0 2376.37 74.41
0 -1 -1 619.89 19.20
0 -1 -1 623.41 19.20
0 1 1 652.05 19.84
0 1 1 633.54 19.80
0 1 2 408.43 12.87
0 1 2 398.87 12.85
0 1 2 378.39 12.81
0 -1 -2 397.16 13.23
0 -1 -2 399.60 13.23
0 1 3 1.95 0.41
0 1 3 2.01 0.41
0 -1 -3 1.71 0.47
0 -1 -3 2.37 0.73
0 -1 -3 3.77 0.91
0 1 3 2.05 0.65
0 1 4 128.94 6.30
0 -1 -4 137.90 7.50
0 -1 -4 126.52 6.67
0 -1 -4 127.25 6.68
0 1 5 27.14 3.01
0 -1 -5 30.88 2.10
0 -1 -5 29.65 2.22
0 -1 -5 33.33 2.17
0 -1 -5 31.50 3.42
0 -1 -5 26.09 3.20
0 -1 -6 68.67 3.71
0 -1 -6 62.46 5.75
0 -1 -6 67.62 5.93
0 -1 -6 64.46 3.63
0 -1 -6 61.07 3.84
0 1 6 64.84 5.29
0 -1 -7 28.75 2.82
0 -1 -7 29.44 2.56
0 -1 -7 29.84 2.71
0 -1 -7 32.09 3.11
0 -1 -7 27.52 2.73
0 -1 -7 28.87 2.86
0 -1 -7 22.45 4.05
0 -1 -7 32.40 4.64
0 -1 -7 29.67 2.82
0 -1 -7 30.25 2.83
0 -1 -7 28.04 2.78
0 -1 -7 27.64 2.79
0 -1 -8 2.39 1.22
0 -1 -8 0.47 0.79
0 -1 -8 1.06 1.17
0 -1 -8 0.79 1.07
0 -1 -8 2.79 1.78
0 -1 -8 5.62 2.34
0 -1 -8 0.79 1.01
0 -1 -8 1.09 0.95
0 -1 -8 2.06 1.13
0 -1 -8 1.39 0.97
0 -1 -8 1.66 1.00
0 -1 -9 20.11 2.40
0 -1 -9 23.08 3.03
0 -1 -9 17.60 2.51
0 -1 -9 20.73 2.73
0 -1 -9 21.77 4.27
0 -1 -9 22.40 4.37
0 -1 -9 19.40 2.58
0 -1 -9 22.10 2.84
0 -1 -9 14.67 2.25
0 -1 -9 21.13 2.79
0 -1 -9 21.71 2.81
0 -1 -10 141.31 7.92
0 -1 -10 145.35 7.45
0 -1 -10 150.21 7.71
0 -1 -10 151.77 7.77
0 -1 -10 154.32 7.88
0 -1 -10 150.02 7.95
0 -1 -11 106.70 6.02
0 -1 -11 111.68 6.01
0 -1 -11 125.51 6.12
0 -1 -11 116.28 5.88
0 -1 -12 71.89 3.79
0 2 -11 4.27 0.77
0 2 -10 3.92 1.12
0 2 -10 4.77 0.92
0 2 -10 4.44 0.92
0 2 -10 4.80 1.22
0 2 -10 4.10 1.09
0 2 -9 9.58 1.84
0 2 -9 8.96 1.50
0 2 -9 10.31 1.65
0 2 -9 10.60 1.85
0 2 -9 5.90 1.22
0 2 -9 10.21 1.89
0 2 -8 16.35 2.47
0 2 -8 12.93 2.17
0 2 -8 15.16 2.28
0 2 -8 12.34 1.93
0 2 -8 16.07 2.17
0 2 -8 18.30 2.58
0 2 -8 13.32 1.97
0 2 -7 55.56 4.15
0 2 -7 64.16 4.65
0 2 -7 65.37 4.39
0 2 -7 59.30 4.23
0 2 -7 71.95 7.74
0 2 -7 58.17 7.12
0 2 -7 56.73 4.38
0 2 -7 58.75 4.55
0 -2 7 54.41 7.30
0 2 -7 61.78 4.69
0 2 -6 223.43 9.81
0 2 -6 216.82 9.38
0 2 -6 212.42 9.36
0 -2 6 206.75 14.23
0 2 -6 220.12 10.00
0 2 -6 221.72 9.48
0 2 -6 212.36 13.64
0 2 -6 228.69 14.00
0 2 -6 209.42 9.35
0 2 -6 241.26 9.90
0 2 -5 184.08 7.79
0 2 -5 168.78 8.07
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0 2 -5 190.67 11.39
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0 2 -4 4.33 0.95
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0 2 -4 2.59 0.79
0 2 -4 0.42 0.99
0 2 -4 2.09 1.33
0 2 -4 0.91 0.70
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0 2 -3 107.36 5.78
0 2 -3 101.64 5.67
0 2 -3 114.10 4.76
0 2 -3 110.01 6.74
0 2 -3 113.35 6.77
0 2 -3 103.75 4.67
0 2 -3 104.16 4.68
0 -2 3 99.48 4.93
0 2 -3 112.87 4.65
0 2 -2 6.72 1.02
0 2 -2 6.14 1.34
0 2 -2 6.61 1.40
0 2 -2 6.97 1.03
0 2 -2 4.24 0.93
0 -2 2 6.93 1.58
0 -2 2 5.75 1.08
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0 2 -1 699.78 23.02
0 2 -1 694.41 22.52
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0 2 0 3.50 0.66
0 2 0 4.69 0.74
0 2 0 3.95 0.87
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0 2 1 953.00 30.82
0 2 2 490.16 16.72
0 2 2 497.54 16.77
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0 -2 -2 491.22 15.41
0 -2 -2 494.51 15.42
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0 2 3 20.32 1.73
0 2 3 18.16 1.66
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0 3 -8 125.69 6.95
0 3 -8 108.24 5.74
0 3 -8 128.89 6.72
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0 -3 7 195.26 15.39
0 3 -6 242.97 10.24
0 3 -6 227.48 14.68
0 3 -6 250.33 15.21
0 3 -6 239.96 10.30
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0 3 -5 228.86 9.56
0 3 -5 222.15 9.38
0 3 -5 211.66 9.29
0 3 -5 244.16 13.98
0 3 -5 229.87 13.74
0 3 -5 222.86 10.01
0 3 -5 245.23 9.75
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0 3 -4 121.68 8.47
0 3 -4 114.99 5.43
0 3 -4 106.58 5.26
0 -3 4 135.90 9.82
0 3 -4 93.59 6.48
0 3 -3 121.72 7.64
0 3 -3 109.45 7.27
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0 3 -3 110.02 5.07
0 3 -3 116.36 5.91
0 3 -3 111.68 5.70
0 3 -3 113.95 5.05
0 -3 3 120.76 8.44
0 3 -2 512.70 19.44
0 3 -2 505.43 19.42
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0 3 -2 489.95 17.37
0 -3 2 508.99 20.93
0 3 -1 597.93 21.01
0 3 -1 605.19 21.07
0 -3 1 668.13 21.96
0 3 -1 610.71 21.22
0 3 -1 605.40 21.19
0 3 -1 574.14 19.65
0 3 0 79.12 4.57
0 3 0 78.52 4.59
0 -3 0 82.61 5.01
0 3 0 78.77 3.99
0 3 0 81.30 4.04
0 -3 -1 540.97 20.30
0 3 1 574.08 17.95
0 3 1 571.55 17.94
0 3 2 223.87 9.34
0 3 2 221.86 9.30
0 3 3 123.63 5.73
0 3 3 116.16 5.61
0 -3 -3 106.95 3.78
0 -3 -3 98.18 3.54
0 -3 -3 95.92 3.54
0 3 4 32.04 2.79
0 3 4 36.44 2.92
0 -3 -4 41.59 3.38
0 -3 -4 33.07 2.29
0 -3 -4 34.25 2.31
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0 -3 -5 15.27 1.53
0 -3 -5 14.67 1.87
0 -3 -5 14.20 1.83
0 3 5 14.53 1.80
0 3 5 13.95 1.78
0 -3 -5 12.08 1.91
0 -3 -6 5.42 1.03
0 -3 -6 6.89 0.94
0 -3 -6 5.94 1.44
0 -3 -6 3.84 1.22
0 -3 -7 84.51 6.42
0 -3 -7 86.58 6.46
0 -3 -7 78.74 4.79
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0 -3 -7 88.35 5.26
0 -3 -7 90.62 5.26
0 -3 -7 90.18 4.85
0 -3 -7 85.22 4.79
0 -3 -7 85.87 4.32
0 -3 -8 104.12 6.23
0 -3 -8 99.58 6.02
0 -3 -8 100.47 6.12
0 -3 -8 92.10 5.59
0 -3 -8 103.58 5.69
0 -3 -8 90.15 7.38
0 -3 -8 78.68 7.02
0 -3 -8 105.63 5.59
0 -3 -8 97.63 5.79
0 -3 -9 3.61 1.26
0 -3 -9 3.79 1.25
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-10 -1 -1 31.21 3.58
-10 -1 -1 28.96 2.83
-10 -1 -2 2.22 1.06
-10 -1 -2 0.44 0.91
-10 -1 -2 1.18 0.91
-10 -1 -3 45.62 3.52
-10 -1 -3 47.38 3.63
-10 -1 -3 50.50 4.36
-10 -1 -3 36.16 3.19
-10 -1 -3 44.16 3.81
-10 -1 -4 29.81 2.69
-10 -1 -4 30.05 2.71
-10 -1 -4 27.41 3.03
-10 -1 -4 24.51 2.49
-10 -1 -4 26.92 2.95
-10 -1 -5 11.58 1.57
-10 -1 -5 12.43 1.97
-10 -1 -5 11.65 1.52
-10 -1 -5 10.52 1.71
-10 -1 -5 7.32 1.32
-10 -1 -6 15.47 1.67
-10 -1 -6 20.23 2.29
-10 -1 -7 1.69 0.54
-10 -2 4 19.60 1.69
-10 -2 4 21.77 1.76
-10 -2 3 60.11 3.75
-10 -2 3 63.94 3.82
10 2 -2 102.70 4.85
-10 -2 2 110.81 5.66
-10 -2 2 102.07 5.51
-10 -2 2 100.77 5.25
-10 -2 2 100.24 5.04
-10 -2 1 222.23 9.72
-10 -2 1 234.12 9.58
-10 -2 1 224.46 10.30
-10 -2 1 241.78 9.47
-10 -2 1 229.34 9.80
10 2 -1 233.98 9.13
-10 -2 0 210.80 8.90
-10 -2 0 215.95 10.06
-10 -2 0 216.92 8.90
-10 -2 0 178.11 8.48
-10 -2 0 186.53 8.56
-10 -2 -1 100.97 5.69
-10 -2 -1 99.78 6.56
-10 -2 -1 109.39 5.88
-10 -2 -2 184.88 9.62
-10 -2 -2 198.23 8.80
-10 -2 -2 178.49 8.49
-10 -2 -2 184.59 8.56
-10 -2 -3 129.23 7.09
-10 -2 -3 132.78 7.69
-10 -2 -3 138.55 6.90
-10 -2 -4 51.86 4.10
-10 -2 -4 47.18 4.10
-10 -2 -4 48.60 3.60
-10 -2 -5 18.33 2.31
-10 -2 -5 22.44 2.30
-10 -2 -5 21.16 2.12
-10 -2 -5 17.74 2.36
-10 -2 -6 63.11 3.83
-10 -2 -6 -0.16 0.33
-10 -2 -8 18.19 1.59
-10 -3 3 39.94 2.52
-10 -3 3 39.28 2.52
-10 -3 2 37.28 2.72
-10 -3 2 34.43 2.58
-10 -3 1 36.01 2.60
-10 -3 1 31.05 2.83
10 3 -1 30.71 2.18
-10 -3 1 34.43 2.69
-10 -3 1 30.99 2.56
-10 -3 0 220.03 6.22
-10 -3 0 214.28 7.53
-10 -3 0 219.82 6.31
10 3 0 201.65 5.08
-10 -3 -1 33.11 2.83
-10 -3 -1 27.46 3.14
-10 -3 -1 30.71 2.76
-10 -3 -2 19.45 2.70
-10 -3 -2 17.86 2.11
-10 -3 -2 19.72 2.22
-10 -3 -2 21.12 2.33
-10 -3 -3 23.14 2.61
-10 -3 -3 28.92 2.72
-10 -3 -4 9.61 1.90
-10 -3 -4 14.46 2.09
-10 -3 -4 14.38 1.93
-10 -3 -4 14.30 1.87
-10 -3 -5 10.46 1.80
-10 -3 -5 7.77 1.62
-10 -3 -5 9.33 1.52
-10 -3 -5 8.47 1.44
-10 -3 -6 0.69 0.83
-10 -3 -6 0.53 0.64
-10 -3 -7 2.47 0.97
-10 -3 -8 -0.13 0.42
-10 -4 1 0.13 0.46
-10 -4 1 -0.11 0.14
-10 -4 1 -0.11 0.14
-10 -4 0 15.70 1.68
-10 -4 0 22.24 2.34
-10 -4 -1 10.70 1.84
-10 -4 -1 9.90 1.38
-10 -4 -1 12.94 1.64
-10 -4 -2 9.65 1.87
-10 -4 -2 8.44 1.36
-10 -4 -2 8.39 1.41
-10 -4 -3 4.19 1.04
-10 -4 -3 4.71 1.17
-10 -4 -4 32.36 2.99
-10 -4 -4 32.94 2.79
-10 -4 -4 36.25 3.40
-10 -4 -4 37.62 2.98
-10 -4 -5 44.60 3.53
-10 -4 -5 49.48 3.37
-10 -4 -5 47.02 3.66
-10 -4 -5 44.76 3.21
-10 -4 -6 62.54 4.09
-10 -4 -6 56.04 3.65
-10 -4 -7 97.60 5.11
-10 -4 -8 5.49 0.93
-10 -5 0 23.79 1.99
-10 -5 -1 33.39 2.85
-10 -5 -2 3.74 1.20
-10 -5 -2 3.52 0.89
-10 -5 -3 0.74 0.71
-10 -5 -3 0.62 0.64
-10 -5 -3 -0.18 0.52
-10 -5 -4 1.68 0.76
-10 -5 -4 1.44 0.92
-10 -5 -4 1.47 0.66
-10 -5 -4 0.89 0.68
-10 -5 -5 8.77 1.62
-10 -5 -5 7.59 1.41
-10 -5 -5 11.06 1.43
-10 -5 -6 45.28 3.22
-10 -5 -6 38.78 2.86
-10 -5 -7 24.18 2.15
-10 -6 -1 0.23 0.38
-10 -6 -2 3.34 0.90
-10 -6 -3 7.40 1.31
-10 -6 -4 6.49 1.02
-10 -6 -5 22.59 2.17
-10 -6 -5 20.79 1.91
-10 -6 -6 7.46 1.11
-10 -6 -6 9.38 1.28
-10 -6 -7 10.73 1.22
-10 -7 -4 38.92 2.54
-11 3 2 0.39 0.39
11 -3 -2 0.98 0.43
-11 3 1 5.63 0.95
11 -3 -1 7.98 1.00
-11 3 0 -0.24 0.49
11 -3 0 -0.22 0.39
11 -3 1 21.90 1.66
11 -2 -2 20.22 1.47
-11 2 1 0.64 0.54
11 -2 -1 1.18 0.58
-11 2 0 19.54 1.83
11 -2 1 51.54 2.98
-11 2 -1 46.99 3.04
11 -2 2 35.76 2.28
-11 2 -2 33.37 2.38
-11 2 -3 16.80 1.53
11 -1 -2 115.16 4.66
-11 1 2 112.29 5.00
-11 1 2 122.08 5.10
-11 1 1 65.36 3.44
-11 1 1 70.90 3.53
-11 1 0 54.77 3.28
-11 1 -1 99.94 4.87
-11 1 -2 105.40 5.02
11 -1 3 39.96 2.38
-11 1 -3 32.94 2.37
-11 1 -3 33.50 2.24
-11 1 -4 62.33 3.13
-11 1 -4 59.64 3.13
-11 0 2 23.75 1.77
-11 0 2 24.33 1.79
-11 0 1 20.65 1.65
-11 0 1 19.30 1.60
-11 0 0 10.53 1.21
-11 0 0 20.47 2.24
-11 0 -1 21.67 1.87
-11 0 -1 25.68 2.16
-11 0 -1 24.53 2.02
-11 0 -1 28.78 2.72
-11 0 -2 29.39 2.26
-11 0 -2 38.20 2.66
-11 0 -2 36.78 3.05
-11 0 -3 14.35 1.45
-11 0 -3 11.14 1.31
-11 0 -4 0.69 0.49
-11 0 -4 -0.78 0.55
-11 0 -5 0.67 0.47
-11 -1 0 5.24 1.19
-11 -1 -1 21.18 1.98
-11 -1 -1 25.80 2.61
-11 -1 -2 56.03 3.36
-11 -1 -3 32.94 2.85
-11 -1 -3 28.16 2.15
-11 -1 -4 3.43 0.91
-11 -1 -4 4.05 0.88
-11 -1 -5 21.99 1.87
-11 -2 0 2.77 0.84
-11 -2 -1 55.24 3.78
-11 -2 -2 25.86 2.20
-11 -2 -2 27.48 2.20
-11 -2 -2 27.29 2.63
-11 -2 -3 5.36 1.17
-11 -2 -4 0.27 0.52
-11 -2 -4 0.17 0.53
-11 -2 -5 1.56 0.62
-11 -3 0 0.13 0.50
-11 -3 -1 2.60 0.85
-11 -3 -2 11.00 1.64
-11 -3 -4 7.79 1.04
-11 -3 -4 10.12 1.49
-11 -3 -5 8.51 1.10
-11 -3 -5 5.88 0.93
-11 -4 -1 2.41 0.69
-11 -4 -2 11.84 1.48
-11 -4 -4 63.83 3.64
0 0 0 0.00 0.00
TITL PPYeT-Zn_auto in P-1
REM P-1 (#2 in standard setting)
CELL 1.54184 9.327972 9.997931 10.576132 67.1007 83.2670 87.1503
ZERR 2.00 0.000168 0.000163 0.000202 0.0017 0.0015 0.0014
LATT 1
SFAC C H N S Zn
UNIT 32.00 36.00 8.00 2.00 2.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 26139
_shelx_res_file
;
TITL ppyet-zn_auto_a.res in P-1
ppyet-zn_auto.res
created by SHELXL-2019/3 at 16:43:30 on 13-May-2025
REM Old TITL PPYeT-Zn_auto in P-1
REM SHELXT solution in P-1: R1 0.124, Rweak 0.007, Alpha 0.028
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C19 N5 S Zn
CELL 1.54184 9.328 9.9979 10.5761 67.101 83.267 87.15
ZERR 1 0.0002 0.0002 0.0002 0.002 0.002 0.001
LATT 1
SFAC C H N O S Zn
UNIT 36 40 8 4 2 2
L.S. 10
PLAN 2
SIZE 0.1 0.1 0.6
TEMP -173.15(10)
CONF
LIST 4
MORE -1
BOND $H
fmap 2
acta
OMIT 3 -8 4
OMIT 3 -7 6
OMIT 9 -1 6
REM
REM
REM
WGHT 0.049600 0.808000
FVAR 0.54183
ZN1 6 0.137631 0.569463 0.525945 11.00000 0.02338 0.02572 =
0.02823 -0.00704 -0.00559 0.00230
S1 5 0.079202 0.806726 0.504463 11.00000 0.03499 0.02721 =
0.04301 -0.01155 -0.01518 0.00643
O1 4 0.038862 0.555839 0.367442 11.00000 0.02997 0.03445 =
0.02785 -0.00903 -0.00682 0.00103
O2 4 0.207422 0.690388 0.210950 11.00000 0.02716 0.05445 =
0.04256 -0.01599 -0.00361 -0.00611
N1 3 0.276895 0.586940 0.661197 11.00000 0.02427 0.02375 =
0.02661 -0.00723 -0.00226 -0.00062
N2 3 0.257193 0.692431 0.713995 11.00000 0.02765 0.02641 =
0.03314 -0.01142 -0.00287 -0.00044
N3 3 0.291274 0.402892 0.540802 11.00000 0.02242 0.02631 =
0.02828 -0.00689 -0.00360 0.00030
C1 1 0.374727 0.488491 0.703211 11.00000 0.02115 0.02759 =
0.02544 -0.00633 0.00118 -0.00284
C2 1 0.167050 0.796709 0.645065 11.00000 0.02649 0.02489 =
0.03416 -0.00958 0.00140 -0.00213
N5 3 0.144074 0.906872 0.687667 11.00000 0.03437 0.02767 =
0.04269 -0.01320 -0.00595 0.00284
AFIX 43
H5 2 0.081887 0.974927 0.647316 11.00000 -1.20000
AFIX 0
C4 1 0.216268 0.919764 0.796677 11.00000 0.04044 0.03590 =
0.03749 -0.01417 -0.00128 -0.00542
AFIX 23
H4A 2 0.320567 0.937002 0.766181 11.00000 -1.20000
H4B 2 0.205478 0.828339 0.879667 11.00000 -1.20000
AFIX 0
C5 1 0.151097 1.044854 0.831714 11.00000 0.05736 0.04222 =
0.04525 -0.02157 0.00295 -0.00348
AFIX 137
H5A 2 0.166587 1.135871 0.750695 11.00000 -1.50000
H5B 2 0.197324 1.050581 0.908014 11.00000 -1.50000
H5C 2 0.047298 1.028886 0.859057 11.00000 -1.50000
AFIX 0
C6 1 0.389019 0.385877 0.631525 11.00000 0.02023 0.02406 =
0.02382 -0.00412 -0.00159 -0.00161
C7 1 0.497892 0.282386 0.649634 11.00000 0.02344 0.02719 =
0.02634 -0.00460 -0.00173 -0.00161
AFIX 43
H7 2 0.566977 0.272140 0.712077 11.00000 -1.20000
AFIX 0
C8 1 0.504475 0.193933 0.575165 11.00000 0.02540 0.02591 =
0.03070 -0.00619 0.00026 0.00200
AFIX 43
H8 2 0.578194 0.122378 0.586622 11.00000 -1.20000
AFIX 0
C9 1 0.403535 0.210349 0.484447 11.00000 0.03106 0.03075 =
0.03035 -0.01288 -0.00156 -0.00164
AFIX 43
H9 2 0.405956 0.150358 0.433217 11.00000 -1.20000
AFIX 0
C10 1 0.298621 0.316856 0.470314 11.00000 0.02848 0.03098 =
0.02979 -0.01068 -0.00517 -0.00151
AFIX 43
H10 2 0.229027 0.329140 0.407845 11.00000 -1.20000
AFIX 0
C11 1 0.401139 0.359269 0.951943 11.00000 0.02861 0.03596 =
0.02628 -0.01183 -0.00848 -0.00045
C12 1 0.456054 0.219118 1.001932 11.00000 0.05210 0.04030 =
0.02954 -0.00687 -0.00644 0.00935
AFIX 43
H12 2 0.540830 0.195757 0.955343 11.00000 -1.20000
AFIX 0
C13 1 0.388724 0.112701 1.119070 11.00000 0.07612 0.03917 =
0.03375 -0.00303 -0.01082 0.00415
AFIX 43
H13 2 0.426549 0.016658 1.151237 11.00000 -1.20000
AFIX 0
C14 1 0.265798 0.145934 1.189881 11.00000 0.05249 0.05807 =
0.02666 -0.00319 -0.00947 -0.01234
AFIX 43
H14 2 0.217569 0.072526 1.268490 11.00000 -1.20000
AFIX 0
C15 1 0.215097 0.287075 1.144161 11.00000 0.03470 0.07189 =
0.03171 -0.01434 -0.00370 -0.00055
AFIX 43
H15 2 0.133473 0.311632 1.193703 11.00000 -1.20000
AFIX 0
C16 1 0.282480 0.393786 1.026103 11.00000 0.03286 0.04739 =
0.03162 -0.01353 -0.00608 0.00206
AFIX 43
H16 2 0.247096 0.490733 0.996116 11.00000 -1.20000
AFIX 0
C17 1 0.465823 0.473503 0.816506 11.00000 0.02536 0.03218 =
0.02882 -0.01054 -0.00510 0.00073
AFIX 23
H17A 2 0.470220 0.567857 0.825991 11.00000 -1.20000
H17B 2 0.565358 0.444870 0.793100 11.00000 -1.20000
AFIX 0
C18 1 0.092044 0.627359 0.241054 11.00000 0.02461 0.03165 =
0.03113 -0.01053 -0.00276 0.00411
C19 1 0.000062 0.627016 0.132011 11.00000 0.03578 0.04865 =
0.02902 -0.01219 -0.00291 -0.00397
AFIX 137
H19A 2 -0.021844 0.526672 0.147366 11.00000 -1.50000
H19B 2 0.052749 0.674272 0.040290 11.00000 -1.50000
H19C 2 -0.090138 0.679880 0.137940 11.00000 -1.50000
AFIX 0
HKLF 4
REM ppyet-zn_auto_a.res in P-1
REM wR2 = 0.0989, GooF = S = 1.071, Restrained GooF = 1.071 for all data
REM R1 = 0.0351 for 3314 Fo > 4sig(Fo) and 0.0386 for all 3599 data
REM 237 parameters refined using 0 restraints
END
WGHT 0.0496 0.8080
REM Highest difference peak 1.041, deepest hole -0.611, 1-sigma level 0.069
Q1 1 0.1757 0.6009 0.5808 11.00000 0.05 1.04
Q2 1 0.0966 0.8048 0.6003 11.00000 0.05 0.72
;
_shelx_res_checksum 99646
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.13763(3) 0.56946(3) 0.52595(3) 0.02666(12) Uani d 1 . .
S S1 0.07920(7) 0.80673(6) 0.50446(7) 0.03498(16) Uani d 1 . .
O O1 0.03886(17) 0.55584(18) 0.36744(17) 0.0314(4) Uani d 1 . .
O O2 0.20742(19) 0.6904(2) 0.2109(2) 0.0420(4) Uani d 1 . .
N N1 0.2769(2) 0.5869(2) 0.66120(19) 0.0257(4) Uani d 1 . .
N N2 0.2572(2) 0.6924(2) 0.7140(2) 0.0291(4) Uani d 1 . .
N N3 0.2913(2) 0.4029(2) 0.54080(19) 0.0267(4) Uani d 1 . .
C C1 0.3747(2) 0.4885(2) 0.7032(2) 0.0261(5) Uani d 1 . .
C C2 0.1670(2) 0.7967(2) 0.6451(2) 0.0294(5) Uani d 1 . .
N N5 0.1441(2) 0.9069(2) 0.6877(2) 0.0350(5) Uani d 1 . .
H H5 0.081887 0.974927 0.647316 0.042 Uiso calc 1 . .
C C4 0.2163(3) 0.9198(3) 0.7967(3) 0.0380(6) Uani d 1 . .
H H4A 0.320567 0.937002 0.766181 0.046 Uiso calc 1 . .
H H4B 0.205478 0.828339 0.879667 0.046 Uiso calc 1 . .
C C5 0.1511(4) 1.0449(3) 0.8317(3) 0.0474(7) Uani d 1 . .
H H5A 0.166587 1.135871 0.750695 0.071 Uiso calc 1 . .
H H5B 0.197324 1.050581 0.908014 0.071 Uiso calc 1 . .
H H5C 0.047298 1.028886 0.859057 0.071 Uiso calc 1 . .
C C6 0.3890(2) 0.3859(2) 0.6315(2) 0.0243(4) Uani d 1 . .
C C7 0.4979(2) 0.2824(2) 0.6496(2) 0.0274(5) Uani d 1 . .
H H7 0.566977 0.272140 0.712077 0.033 Uiso calc 1 . .
C C8 0.5045(2) 0.1939(2) 0.5752(2) 0.0292(5) Uani d 1 . .
H H8 0.578194 0.122378 0.586622 0.035 Uiso calc 1 . .
C C9 0.4035(3) 0.2103(3) 0.4844(2) 0.0305(5) Uani d 1 . .
H H9 0.405956 0.150358 0.433217 0.037 Uiso calc 1 . .
C C10 0.2986(3) 0.3169(3) 0.4703(2) 0.0298(5) Uani d 1 . .
H H10 0.229027 0.329140 0.407845 0.036 Uiso calc 1 . .
C C11 0.4011(3) 0.3593(3) 0.9519(2) 0.0299(5) Uani d 1 . .
C C12 0.4561(3) 0.2191(3) 1.0019(3) 0.0428(6) Uani d 1 . .
H H12 0.540830 0.195757 0.955343 0.051 Uiso calc 1 . .
C C13 0.3887(4) 0.1127(3) 1.1191(3) 0.0528(8) Uani d 1 . .
H H13 0.426549 0.016658 1.151237 0.063 Uiso calc 1 . .
C C14 0.2658(3) 0.1459(4) 1.1899(3) 0.0489(7) Uani d 1 . .
H H14 0.217569 0.072526 1.268490 0.059 Uiso calc 1 . .
C C15 0.2151(3) 0.2871(4) 1.1442(3) 0.0478(7) Uani d 1 . .
H H15 0.133473 0.311632 1.193703 0.057 Uiso calc 1 . .
C C16 0.2825(3) 0.3938(3) 1.0261(3) 0.0377(6) Uani d 1 . .
H H16 0.247096 0.490733 0.996116 0.045 Uiso calc 1 . .
C C17 0.4658(2) 0.4735(3) 0.8165(2) 0.0290(5) Uani d 1 . .
H H17A 0.470220 0.567857 0.825991 0.035 Uiso calc 1 . .
H H17B 0.565358 0.444870 0.793100 0.035 Uiso calc 1 . .
C C18 0.0920(2) 0.6274(3) 0.2411(2) 0.0298(5) Uani d 1 . .
C C19 0.0001(3) 0.6270(3) 0.1320(3) 0.0386(6) Uani d 1 . .
H H19A -0.021844 0.526672 0.147366 0.058 Uiso calc 1 . .
H H19B 0.052749 0.674272 0.040290 0.058 Uiso calc 1 . .
H H19C -0.090138 0.679880 0.137940 0.058 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.02338(17) 0.02572(18) 0.02823(18) 0.00230(12) -0.00559(12) -0.00704(13)
S1 0.0350(3) 0.0272(3) 0.0430(3) 0.0064(2) -0.0152(3) -0.0116(3)
O1 0.0300(8) 0.0344(9) 0.0279(8) 0.0010(7) -0.0068(7) -0.0090(7)
O2 0.0272(9) 0.0545(12) 0.0426(10) -0.0061(8) -0.0036(7) -0.0160(9)
N1 0.0243(9) 0.0238(9) 0.0266(9) -0.0006(7) -0.0023(7) -0.0072(8)
N2 0.0277(9) 0.0264(10) 0.0331(10) -0.0004(7) -0.0029(8) -0.0114(8)
N3 0.0224(9) 0.0263(9) 0.0283(9) 0.0003(7) -0.0036(7) -0.0069(8)
C1 0.0211(10) 0.0276(11) 0.0254(11) -0.0028(8) 0.0012(8) -0.0063(9)
C2 0.0265(11) 0.0249(11) 0.0342(12) -0.0021(9) 0.0014(9) -0.0096(9)
N5 0.0344(11) 0.0277(10) 0.0427(12) 0.0028(8) -0.0059(9) -0.0132(9)
C4 0.0404(14) 0.0359(13) 0.0375(13) -0.0054(11) -0.0013(11) -0.0142(11)
C5 0.0574(18) 0.0422(15) 0.0453(16) -0.0035(13) 0.0029(13) -0.0216(13)
C6 0.0202(10) 0.0241(10) 0.0238(10) -0.0016(8) -0.0016(8) -0.0041(8)
C7 0.0234(10) 0.0272(11) 0.0263(11) -0.0016(8) -0.0017(8) -0.0046(9)
C8 0.0254(11) 0.0259(11) 0.0307(11) 0.0020(9) 0.0003(9) -0.0062(9)
C9 0.0311(12) 0.0308(12) 0.0303(12) -0.0016(9) -0.0016(9) -0.0129(10)
C10 0.0285(11) 0.0310(12) 0.0298(11) -0.0015(9) -0.0052(9) -0.0107(10)
C11 0.0286(11) 0.0360(12) 0.0263(11) -0.0004(9) -0.0085(9) -0.0118(10)
C12 0.0521(16) 0.0403(15) 0.0295(13) 0.0093(12) -0.0064(11) -0.0069(11)
C13 0.076(2) 0.0392(16) 0.0337(14) 0.0041(15) -0.0108(14) -0.0030(12)
C14 0.0525(17) 0.0581(19) 0.0267(13) -0.0123(14) -0.0095(12) -0.0032(12)
C15 0.0347(14) 0.072(2) 0.0317(13) -0.0006(13) -0.0037(11) -0.0143(14)
C16 0.0329(13) 0.0474(15) 0.0316(12) 0.0021(11) -0.0061(10) -0.0135(11)
C17 0.0254(11) 0.0322(12) 0.0288(11) 0.0007(9) -0.0051(9) -0.0105(10)
C18 0.0246(11) 0.0317(12) 0.0311(12) 0.0041(9) -0.0028(9) -0.0105(10)
C19 0.0358(13) 0.0487(15) 0.0290(12) -0.0040(11) -0.0029(10) -0.0122(11)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 S1 . . 101.39(5) ?
O1 Zn1 S1 2_566 . 106.55(5) ?
O1 Zn1 O1 2_566 . 78.74(7) ?
O1 Zn1 N1 2_566 . 111.25(7) ?
O1 Zn1 N1 . . 168.46(7) ?
O1 Zn1 N3 2_566 . 99.24(7) ?
O1 Zn1 N3 . . 96.75(7) ?
N1 Zn1 S1 . . 81.70(5) ?
N1 Zn1 N3 . . 76.34(7) ?
N3 Zn1 S1 . . 150.82(6) ?
C2 S1 Zn1 . . 94.80(8) ?
Zn1 O1 Zn1 2_566 . 101.26(7) ?
C18 O1 Zn1 . . 119.22(15) ?
C18 O1 Zn1 . 2_566 139.34(15) ?
N2 N1 Zn1 . . 121.20(14) ?
C1 N1 Zn1 . . 118.57(16) ?
C1 N1 N2 . . 119.98(19) ?
C2 N2 N1 . . 111.85(19) ?
C6 N3 Zn1 . . 114.71(15) ?
C10 N3 Zn1 . . 125.89(16) ?
C10 N3 C6 . . 119.41(19) ?
N1 C1 C6 . . 114.0(2) ?
N1 C1 C17 . . 124.3(2) ?
C6 C1 C17 . . 121.69(19) ?
N2 C2 S1 . . 127.26(18) ?
N2 C2 N5 . . 116.0(2) ?
N5 C2 S1 . . 116.74(18) ?
C2 N5 H5 . . 118.2 ?
C2 N5 C4 . . 123.5(2) ?
C4 N5 H5 . . 118.2 ?
N5 C4 H4A . . 109.7 ?
N5 C4 H4B . . 109.7 ?
N5 C4 C5 . . 109.7(2) ?
H4A C4 H4B . . 108.2 ?
C5 C4 H4A . . 109.7 ?
C5 C4 H4B . . 109.7 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5B . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
N3 C6 C1 . . 115.76(19) ?
N3 C6 C7 . . 120.8(2) ?
C7 C6 C1 . . 123.3(2) ?
C6 C7 H7 . . 120.5 ?
C6 C7 C8 . . 119.1(2) ?
C8 C7 H7 . . 120.5 ?
C7 C8 H8 . . 120.1 ?
C9 C8 C7 . . 119.8(2) ?
C9 C8 H8 . . 120.1 ?
C8 C9 H9 . . 121.0 ?
C8 C9 C10 . . 118.1(2) ?
C10 C9 H9 . . 121.0 ?
N3 C10 C9 . . 122.7(2) ?
N3 C10 H10 . . 118.6 ?
C9 C10 H10 . . 118.6 ?
C12 C11 C16 . . 118.8(2) ?
C12 C11 C17 . . 121.3(2) ?
C16 C11 C17 . . 119.9(2) ?
C11 C12 H12 . . 119.6 ?
C13 C12 C11 . . 120.8(3) ?
C13 C12 H12 . . 119.6 ?
C12 C13 H13 . . 119.9 ?
C12 C13 C14 . . 120.3(3) ?
C14 C13 H13 . . 119.9 ?
C13 C14 H14 . . 120.5 ?
C15 C14 C13 . . 119.0(3) ?
C15 C14 H14 . . 120.5 ?
C14 C15 H15 . . 119.7 ?
C14 C15 C16 . . 120.6(3) ?
C16 C15 H15 . . 119.7 ?
C11 C16 C15 . . 120.4(3) ?
C11 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C1 C17 C11 . . 109.73(18) ?
C1 C17 H17A . . 109.7 ?
C1 C17 H17B . . 109.7 ?
C11 C17 H17A . . 109.7 ?
C11 C17 H17B . . 109.7 ?
H17A C17 H17B . . 108.2 ?
O1 C18 C19 . . 115.0(2) ?
O2 C18 O1 . . 123.0(2) ?
O2 C18 C19 . . 122.0(2) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19B . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 S1 . 2.3360(6) yes
Zn1 O1 2_566 2.0547(17) yes
Zn1 O1 . 2.0567(16) yes
Zn1 N1 . 2.1017(19) yes
Zn1 N3 . 2.1128(19) yes
S1 C2 . 1.748(3) ?
O1 C18 . 1.296(3) ?
O2 C18 . 1.220(3) ?
N1 N2 . 1.369(3) ?
N1 C1 . 1.290(3) ?
N2 C2 . 1.338(3) ?
N3 C6 . 1.358(3) ?
N3 C10 . 1.335(3) ?
C1 C6 . 1.488(3) ?
C1 C17 . 1.506(3) ?
C2 N5 . 1.342(3) ?
N5 H5 . 0.8800 ?
N5 C4 . 1.451(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 C5 . 1.518(4) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 C7 . 1.388(3) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.390(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.381(3) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.386(3) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.386(4) ?
C11 C16 . 1.389(4) ?
C11 C17 . 1.521(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.385(4) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.393(5) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.380(5) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.392(4) ?
C16 H16 . 0.9500 ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.517(3) ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 S1 C2 N2 . . . . 11.2(2) ?
Zn1 S1 C2 N5 . . . . -170.12(17) ?
Zn1 O1 C18 O2 . . . . 8.3(3) ?
Zn1 O1 C18 O2 2_566 . . . -177.72(18) ?
Zn1 O1 C18 C19 2_566 . . . 2.2(4) ?
Zn1 O1 C18 C19 . . . . -171.85(16) ?
Zn1 N1 N2 C2 . . . . -15.0(2) ?
Zn1 N1 C1 C6 . . . . 8.8(2) ?
Zn1 N1 C1 C17 . . . . -169.86(16) ?
Zn1 N3 C6 C1 . . . . -1.3(2) ?
Zn1 N3 C6 C7 . . . . -178.70(16) ?
Zn1 N3 C10 C9 . . . . 179.39(17) ?
S1 C2 N5 C4 . . . . -175.73(18) ?
N1 N2 C2 S1 . . . . 0.3(3) ?
N1 N2 C2 N5 . . . . -178.42(19) ?
N1 C1 C6 N3 . . . . -4.8(3) ?
N1 C1 C6 C7 . . . . 172.5(2) ?
N1 C1 C17 C11 . . . . 97.2(3) ?
N2 N1 C1 C6 . . . . -176.93(18) ?
N2 N1 C1 C17 . . . . 4.4(3) ?
N2 C2 N5 C4 . . . . 3.1(3) ?
N3 C6 C7 C8 . . . . -1.1(3) ?
C1 N1 N2 C2 . . . . 170.9(2) ?
C1 C6 C7 C8 . . . . -178.3(2) ?
C2 N5 C4 C5 . . . . -172.4(2) ?
C6 N3 C10 C9 . . . . -0.6(3) ?
C6 C1 C17 C11 . . . . -81.4(2) ?
C6 C7 C8 C9 . . . . 0.2(3) ?
C7 C8 C9 C10 . . . . 0.5(3) ?
C8 C9 C10 N3 . . . . -0.3(3) ?
C10 N3 C6 C1 . . . . 178.71(19) ?
C10 N3 C6 C7 . . . . 1.3(3) ?
C11 C12 C13 C14 . . . . -1.1(5) ?
C12 C11 C16 C15 . . . . -3.7(4) ?
C12 C11 C17 C1 . . . . 100.0(3) ?
C12 C13 C14 C15 . . . . -2.0(5) ?
C13 C14 C15 C16 . . . . 2.3(4) ?
C14 C15 C16 C11 . . . . 0.6(4) ?
C16 C11 C12 C13 . . . . 4.0(4) ?
C16 C11 C17 C1 . . . . -78.4(3) ?
C17 C1 C6 N3 . . . . 173.91(19) ?
C17 C1 C6 C7 . . . . -8.8(3) ?
C17 C11 C12 C13 . . . . -174.4(3) ?
C17 C11 C16 C15 . . . . 174.7(2) ?