#------------------------------------------------------------------------------
#$Date: 2025-06-26 03:33:10 +0100 (Thu, 26 Jun 2025) $
#$Revision: 300213 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023525.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_2023525
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 (C15 H15 N4 S)2 (C2 H3 O2)2]'
_chemical_formula_moiety 'C34 H36 N8 O4 S2 Zn2'
_chemical_formula_sum 'C34 H36 N8 O4 S2 Zn2'
_chemical_formula_weight 815.57
_chemical_name_systematic
Di-\m-acetato-bis({N,N-dimethyl-2-[phenyl(pyridin-2-yl)methylidene]hydrazine-1-carbothioamidato}zinc(II))
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 91.3420(10)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 10.83840(10)
_cell_length_b 20.0381(2)
_cell_length_c 8.29140(10)
_cell_measurement_reflns_used 16893
_cell_measurement_temperature 295.8(3)
_cell_measurement_theta_max 75.5990
_cell_measurement_theta_min 4.0430
_cell_volume 1800.24(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)
;
_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
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 295.8(3)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_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_unetI/netI 0.0142
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -10
_diffrn_reflns_number 8417
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.284
_diffrn_reflns_theta_min 4.080
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 3.133
_exptl_absorpt_correction_T_max 0.849
_exptl_absorpt_correction_T_min 0.736
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.505
_exptl_crystal_description prism
_exptl_crystal_F_000 840
_exptl_crystal_size_max 0.162
_exptl_crystal_size_mid 0.076
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.572
_refine_diff_density_min -1.010
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.049
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 244
_refine_ls_number_reflns 8417
_refine_ls_number_restraints 6
_refine_ls_restrained_S_all 1.049
_refine_ls_R_factor_all 0.0783
_refine_ls_R_factor_gt 0.0687
_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^)+(0.1154P)^2^+1.5821P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2048
_refine_ls_wR_factor_ref 0.2166
_reflns_number_gt 7097
_reflns_number_total 8417
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8133.cif
_cod_data_source_block I
_cod_database_code 2023525
_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 0.631
_shelx_estimated_absorpt_t_max 0.834
_shelx_hkl_file
;
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0 0 -2 34821.6 220.942 1
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0 0 -4 3134.64 42.4627 1
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0 0 -6 5850.68 36.2753 1
0 0 8 724.379 18.9867 -2
0 0 -8 724.379 18.9867 1
0 -1 1 108682. 119.024 -2
0 -1 -1 108682. 119.024 1
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0 -1 3 7682.45 91.5064 -2
0 -1 -3 7682.45 91.5064 1
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0 -1 -4 7132.79 59.5077 1
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0 1 -7 4775.21 25.9055 1
0 1 8 70.7200 8.21107 -2
0 1 -8 70.7200 8.21107 1
0 -1 -9-16.2094 9.74620 1
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0 -2 0 58789.5 193.528 1
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0 -2 -1 44070.6 70.3528 1
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-9 -14 -4 15.7195 7.06111 2
-9 -14 -5 210.400 13.0116 2
-9 -15 4 33.7343 5.13066 2
-9 15 3 12.5414 8.94082 2
-9 15 2 15.6487 7.06647 2
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-9 -15 0 45.2078 8.82186 2
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-9 15 -2 7.19367 6.56470 2
-9 -15 -3 3.96378 7.32583 2
-9 -15 -4 242.823 17.4039 2
-9 16 4 5.01642 5.64479 2
-9 -16 3 1.62139 4.83878 2
-9 16 2-9.38653 8.44555 2
-9 16 1 73.9098 7.07425 2
-9 -16 0 50.5569 7.34241 2
-9 -16 -1 69.2380 9.29172 2
-9 -16 -2-6.66857 8.98589 2
-9 -16 -3 43.5045 6.85236 2
-9 17 3-5.62908 9.33593 2
-9 17 2 51.8888 5.47402 2
-9 17 1 32.9221 6.24809 2
-9 -17 0 170.898 10.7099 2
-9 -17 -1 42.5141 7.34003 2
9 17 2 36.5090 5.49081 2
-9 -17 -3 18.8492 8.44750 2
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-9 -18 1 107.134 8.31819 2
9 18 0 165.567 6.60140 2
9 18 1 51.8247 5.44154 2
-9 -18 -2 27.7868 8.43445 2
-10 0 6 32.1001 13.2851 2
-10 0 4 297.769 22.7014 2
10 0 -2 1106.10 27.5916 2
10 0 0 75.2215 12.8730 2
-10 -1 7 8.95355 9.05571 2
-10 1 6 7.74537 9.24694 2
-10 1 5 177.315 11.7488 2
-10 1 4 202.312 11.7041 2
-10 1 3 1339.85 27.3422 2
-10 1 2 1772.08 40.6182 2
10 1 -1 34.4903 11.4973 2
10 1 0 295.915 13.2347 2
10 1 1 25.1052 11.3214 2
-10 2 6 3.72867 8.79952 2
-10 -2 5 16.6825 8.73137 2
-10 2 4 343.742 10.9984 2
-10 2 3 524.200 19.3379 2
-10 2 2 79.1527 16.9199 2
10 2 -1 944.132 30.5300 2
10 2 0 12.4244 11.4077 2
10 2 1 875.987 45.8037 2
-10 -3 7 73.1512 10.4299 2
-10 -3 6 51.3467 6.60193 2
-10 3 5 14.6057 7.65298 2
-10 -3 4 8.54277 6.63057 2
-10 3 3 335.636 18.2561 2
-10 -3 2 380.418 27.3053 2
10 3 -1 311.421 20.1579 2
10 3 0 340.477 21.2999 2
10 3 1 327.778 31.2936 2
-10 -4 7 183.421 11.4566 2
-10 4 6 57.3975 7.46489 2
-10 4 5 111.599 5.29594 2
-10 4 4 186.470 9.73542 2
-10 -4 2 697.943 36.2414 2
-10 -4 1 215.120 24.6132 2
10 4 0 97.3682 15.1193 2
10 4 1-2.06935 16.6388 2
-10 5 6 771.721 14.6827 2
-10 -5 5 125.782 8.03875 2
-10 5 4 290.035 10.6554 2
-10 -5 3-2.73859 11.7901 2
-10 -5 2 14.8307 15.1106 2
10 5 -1 163.300 16.8066 2
10 5 0 334.825 21.6603 2
10 5 1 169.215 25.2784 2
-10 -6 6 12.1621 6.83853 2
-10 6 5 161.238 8.82023 2
-10 6 4 449.796 11.7249 2
-10 -6 3 582.586 20.7106 2
-10 -6 2 15.2817 16.2306 2
10 6 -1 315.736 20.6774 2
10 6 0 28.1529 10.6024 2
10 6 1 648.782 28.6139 2
10 6 2 93.5589 15.7705 2
-10 7 6 10.6911 6.74662 2
-10 -7 5 234.076 8.90267 2
-10 -7 4 71.3782 9.47598 2
-10 -7 3 4.47115 9.15535 2
-10 -7 2 167.413 23.1863 2
10 -7 -1 76.6026 12.1126 2
10 7 0 1375.73 31.3724 2
10 7 1 34.9470 10.9111 2
10 7 2 305.323 31.2087 2
-10 -8 6 13.9910 10.5753 2
-10 8 5-5.25806 5.45210 2
-10 8 4 95.3405 9.37141 2
-10 -8 3 140.816 10.0227 2
10 8 -2 234.373 17.2864 2
-10 -8 1 698.506 18.4490 2
-10 -8 0 36.8808 8.07773 2
10 8 1 308.792 16.6417 2
10 8 2 1032.79 25.5405 2
10 8 3 147.716 15.3016 2
-10 -9 6 7.07575 8.37233 2
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-10 9 2 131.060 11.3350 2
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-10 -9 0 51.6133 8.15371 2
10 9 1 928.667 47.1664 2
-10 -9 -2 63.5412 18.4934 2
-10 -9 -3 476.700 30.8372 2
10 9 4 5.79793 8.49204 2
-10 -9 -5 58.2531 11.3752 2
10 10 -5 70.2779 5.83475 2
-10 10 4 751.419 12.9812 2
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-10 -10 0 160.861 15.4083 2
-10 -10 -2 374.115 29.3997 2
10 10 3 61.2690 11.4472 2
10 10 4 140.776 11.9679 2
-10 -10 -5 13.0235 8.04755 2
-10 11 5 53.5460 5.82310 2
-10 11 4 95.1061 5.99601 2
-10 -11 3 256.125 23.4438 2
-10 -11 2 594.714 34.7034 2
-10 -11 1 17.6165 9.48733 2
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-10 -11 -1 69.5937 10.3925 2
10 11 2 32.1324 11.3641 2
10 11 3 83.0654 11.2790 2
-10 -11 -4 15.8734 10.3505 2
-10 12 5 13.8515 5.91005 2
10 12 -4 81.9024 6.47638 2
-10 12 3 187.496 11.2028 2
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-10 -12 1 786.148 19.7413 2
-10 12 0 153.804 9.84959 2
-10 -12 -1 153.644 11.8304 2
-10 -12 -2 48.7662 8.95297 2
10 12 3 17.5882 8.18832 2
-10 -12 -4 75.2967 11.2120 2
10 13 -4 41.3619 4.40767 2
-10 13 3-7.38267 6.14427 2
-10 13 2 93.4899 8.56665 2
-10 -13 1 172.090 10.9130 2
-10 -13 0 119.805 8.93336 2
-10 -13 -1 116.476 10.2841 2
-10 -13 -2 61.6285 8.28231 2
-10 -13 -3 15.7745 7.55428 2
-10 14 4-9.49725 5.30971 2
-10 -14 3 28.2712 9.18226 2
-10 14 2 4.73391 5.34613 2
-10 14 1 15.1950 5.57341 2
-10 -14 0 41.5054 5.03027 2
-10 -14 -1 115.443 7.25433 2
-10 -14 -2 14.9230 7.78581 2
-10 -14 -3 7.13956 7.56994 2
-10 -15 3 53.5746 8.87385 2
-10 -15 2-2.24618 5.71044 2
-10 15 1-4.99193 5.01597 2
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-10 15 -1 24.1166 5.53856 2
-10 -15 -2-3.57223 5.80733 2
-10 -16 1-3.45945 8.43717 2
10 16 0 8.11567 5.05313 2
-10 -16 -1 68.3018 6.58177 2
-10 -16 -2 1.85499 6.98763 2
-10 -17 1 0.59639 7.02848 2
-10 -17 0 52.3891 5.58042 2
-11 0 4 155.257 15.9667 2
-11 0 2 489.507 23.0355 2
11 0 0-8.30132 7.82528 2
11 0 2 25.6779 13.7053 2
-11 1 5 4.27208 6.57425 2
-11 1 4 10.2854 9.14090 2
-11 1 3 485.208 15.9077 2
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11 -1 -1 248.817 18.5186 2
11 1 0 552.127 22.6721 2
11 1 1 8.46719 7.67823 2
11 1 2 544.772 33.8433 2
11 -1 3 264.921 22.5968 2
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-11 -2 5 32.4966 13.0320 2
-11 -2 4 17.7650 11.7478 2
-11 -2 3 280.305 17.2970 2
11 2 -2 993.435 25.0154 2
11 2 -1 248.431 14.3461 2
11 2 0 25.8568 10.4039 2
11 2 1 441.051 16.8994 2
11 2 2-8.28433 15.2143 2
11 2 3 543.883 32.3458 2
-11 -3 6 42.1992 5.49828 2
-11 3 5 200.799 9.38292 2
-11 -3 4 6.47836 8.17671 2
11 3 -3 251.584 12.2801 2
11 3 -2 68.8198 12.1128 2
11 3 -1 251.086 14.5081 2
11 3 0 259.554 17.7015 2
11 3 1 13.9892 9.97860 2
11 3 2 147.913 21.9224 2
-11 4 6 38.0570 5.93687 2
-11 4 5 298.493 9.40298 2
-11 4 4 82.2665 8.04709 2
-11 -4 3 879.830 19.5625 2
11 4 -2 127.174 9.51184 2
11 4 -1 167.824 12.9020 2
11 4 0 19.7733 10.4239 2
11 4 1 237.766 17.6498 2
11 4 2 122.044 20.6948 2
11 4 3 12.4818 13.1217 2
-11 5 5 87.7752 6.86541 2
-11 5 4 1565.51 17.6003 2
-11 -5 3 27.7266 10.3492 2
11 -5 -2 208.761 11.4954 2
11 -5 -1 7.94244 7.32484 2
11 5 0 56.7105 10.1150 2
11 5 1 80.1307 13.1181 2
11 5 2 79.3946 12.8890 2
11 5 3 18.5019 13.8428 2
-11 -6 5 100.734 6.26116 2
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11 6 -3 349.893 11.9940 2
11 -6 -2 92.2984 9.22341 2
11 -6 -1 51.9257 8.21019 2
11 6 0 63.9890 9.96367 2
11 6 1 119.973 11.7196 2
11 6 2 34.8127 11.4050 2
11 6 3 209.814 22.2336 2
-11 -6 -4 4.26996 11.3031 2
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11 -7 -1 136.993 10.0902 2
11 -7 0 167.594 10.9035 2
11 7 1 46.1961 9.49487 2
11 7 2 683.570 25.4542 2
11 7 3 20.0308 12.7531 2
11 8 -4 53.7381 7.15934 2
-11 8 3 7.94238 5.33784 2
-11 8 2 53.0410 7.35947 2
11 -8 -1 155.511 10.0014 2
11 -8 0 251.728 11.8761 2
-11 -8 -1 400.755 12.0699 2
11 8 2 172.539 21.4037 2
11 8 3 171.811 13.6743 2
-11 -8 -4 19.3792 5.50069 2
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11 9 -4 0.93825 7.06069 2
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11 9 -1 121.190 11.5361 2
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11 9 2 72.0832 16.1597 2
-11 -9 -3 388.850 23.6497 2
-11 -9 -4 17.1761 9.27737 2
11 10 -4 100.309 5.88856 2
11 10 -3 70.6969 7.39640 2
11 10 -2 140.206 12.7417 2
11 10 -1 168.598 14.6609 2
-11 -10 0 105.493 8.93175 2
-11 -10 -1 38.8202 10.0739 2
-11 -10 -2 313.556 21.1194 2
-11 -10 -3 13.3695 7.30781 2
-11 -10 -4 142.196 8.25675 2
11 11 -4 62.6325 4.54979 2
11 11 -3 20.3680 5.34429 2
11 11 -2 195.453 13.0405 2
11 11 -1 295.419 16.4734 2
-11 -11 0 81.0590 8.59618 2
-11 -11 -1 1.84772 10.2221 2
-11 -11 -2 71.6692 7.63406 2
-11 -11 -3 41.9725 7.18857 2
11 12 -3 42.0200 6.13963 2
-11 12 2 23.5759 7.47527 2
-11 -12 1 154.857 17.2324 2
-11 -12 0 10.7374 5.32499 2
-11 -12 -1 396.952 15.5406 2
-11 -12 -2 13.5486 5.81430 2
-11 -12 -3-1.31641 4.93639 2
11 13 -3 20.7896 5.11092 2
-11 -13 2-2.85130 5.97389 2
-11 13 1 50.6506 8.87886 2
-11 13 0 29.8014 11.4521 2
-11 -13 -1 152.509 9.73540 2
-11 -13 -2 33.2917 6.04570 2
11 14 -2-6.57117 4.58692 2
11 14 -1 3.50374 5.39641 2
-11 -14 -1 29.8101 8.83382 2
-12 0 4 4.86039 13.0333 2
-12 0 -2 35.3314 11.5615 2
12 -1 -3 21.2116 3.81210 2
12 -1 -2 51.4106 11.9257 2
12 -1 -1 303.443 19.0126 2
12 1 0 292.408 26.2947 2
12 1 1 39.8513 9.68014 2
12 1 2 96.9626 8.58007 2
-12 -2 4 53.0468 9.66635 2
12 -2 -3 17.3985 7.16415 2
12 -2 -2 80.6911 9.04086 2
12 -2 -1 25.3515 5.46972 2
12 2 0 98.4188 10.6973 2
12 2 1 312.945 15.6280 2
12 2 2 2.14631 3.28578 2
-12 -3 4 87.0700 6.68802 2
12 3 -3 51.1465 6.11087 2
12 -3 -2 15.7724 7.99457 2
12 -3 -1 84.0901 7.94034 2
12 3 0 129.725 10.0911 2
12 3 1 265.291 15.1017 2
12 3 2 169.880 12.3948 2
-12 -3 -3 0.22389 2.47163 2
-12 4 4 50.7811 5.64444 2
12 -4 -3 520.842 10.2459 2
12 -4 -2 33.6131 8.34573 2
12 -4 -1 174.642 9.29390 2
12 4 0 40.1797 8.10026 2
12 4 1 53.4735 8.17285 2
12 4 2 159.452 12.4627 2
-12 -4 -3 120.822 14.8646 2
-12 -5 4 208.782 6.55732 2
-12 5 3 43.6518 6.55055 2
12 -5 -2 930.792 13.7086 2
12 -5 -1 39.6064 6.05835 2
12 -5 0 168.589 9.48516 2
12 5 1 13.6059 6.93239 2
12 5 2 106.620 11.0352 2
-12 -5 -3 113.401 13.4801 2
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12 6 -4 1.60823 4.65149 2
-12 -6 3 119.484 6.77274 2
-12 -6 2 79.8227 6.85044 2
12 -6 -1 302.796 9.35908 2
12 -6 0 78.5156 7.52986 2
12 -6 1-3.27515 6.24582 2
12 6 2 27.9706 8.22077 2
-12 -6 -3 141.984 14.3267 2
12 7 -4 3.15927 4.54605 2
12 7 -3 34.6052 5.59641 2
-12 7 2 15.0475 8.08038 2
-12 -7 1 108.577 7.94694 2
12 7 0-6.43892 7.35590 2
12 7 1 71.4531 9.89180 2
-12 -7 -2 152.805 16.3107 2
-12 -7 -3 18.3065 8.90175 2
12 8 -3-2.37066 6.19337 2
-12 8 2 0.68891 6.61064 2
-12 8 1 12.5492 5.76015 2
12 8 0 230.967 11.2728 2
-12 -8 -1 140.775 16.2544 2
-12 -8 -2 30.8164 11.1812 2
12 9 -3 14.1217 5.23391 2
-12 -9 2 2.55879 9.48523 2
-12 -9 1 115.316 10.0971 2
-12 -9 0 9.98442 10.1594 2
-12 -9 -1 50.3452 12.2484 2
-12 -9 -2 85.4737 11.7955 2
-12 -10 2 125.033 11.1218 2
-12 -10 1 21.3546 6.50087 2
-12 -10 0 160.086 14.1961 2
-12 -10 -1 82.9987 12.2858 2
-12 11 1 57.6878 6.12933 2
-12 11 0 136.293 9.43376 2
-12 -11 -1 101.668 11.2294 2
-13 1 2 2.36582 11.5323 2
-13 -2 3 9.78547 7.16142 2
-13 3 3 58.5973 11.2629 2
-13 -3 2 28.3585 6.61796 2
-13 -4 2 51.6497 4.70266 2
-13 -4 1 404.960 15.3772 2
-13 5 2 176.222 6.75046 2
-13 5 1 7.41415 9.05272 2
-13 6 2 14.7177 10.5881 2
0 0 0 0.00000 0.00000 0
TITL Christain-Znbp44_twin1_hklf4 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 10.838445 20.038106 8.291351 90.0000 91.3424 90.0000
ZERR 2.00 0.000115 0.000240 0.000082 0.0000 0.0009 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S Zn
UNIT 68.00 72.00 16.00 8.00 4.00 4.00
REM CrysAlisPro recorded range (K): Min=295.5; max=296.0; aver:295.8
TEMP 23
TREF
HKLF 5
BASF 0.45779
END
;
_shelx_hkl_checksum 56923
_shelx_res_file
;
TITL christain-znbp44_twin1_hklf4_a.res in P2(1)/c
christain-znbp44_twin1_hklf4.res
created by SHELXL-2019/2 at 12:46:16 on 15-Apr-2024
REM Old TITL Christain-Znbp44_twin1_hklf4 in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.202, Rweak 0.027, Alpha 0.094
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C19 N4 S Zn
CELL 1.54184 10.8384 20.0381 8.2914 90 91.342 90
ZERR 2 0.0001 0.0002 0.0001 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O S Zn
UNIT 68 72 16 8 4 4
EQIV $1 +X,0.5-Y,0.5+Z
EQIV $2 -X,-0.5+Y,1.5-Z
EQIV $3 -X,1-Y,2-Z
EADP O2 O2A
EADP O1A O1
EADP C16A C16
EADP C17A C17
L.S. 10
PLAN 1
SIZE 0.06 0.076 0.162
TEMP 23
CONF
HTAB C14 S1_$1
HTAB C14 O2A_$2
HTAB C17 O1_$3
LIST 4
BOND $H
htab
MORE -1
fmap 2
acta
OMIT 0 3 -6
REM
REM
REM
WGHT 0.115400 1.582100
BASF 0.47462
FVAR 2.50822 0.75622
ZN1 6 -0.121701 0.445221 0.579336 11.00000 0.06180 0.07278 =
0.05139 0.01052 -0.00240 -0.02218
S1 5 -0.018544 0.343669 0.524804 11.00000 0.04840 0.10057 =
0.09099 0.01231 0.01191 -0.00449
N1 3 -0.260187 0.377409 0.649938 11.00000 0.05290 0.05384 =
0.05387 0.00222 -0.00010 -0.00590
N2 3 -0.247759 0.310816 0.631657 11.00000 0.04650 0.05093 =
0.06660 0.00261 0.00297 -0.00025
N3 3 -0.121231 0.225054 0.575806 11.00000 0.06385 0.07415 =
0.08669 0.00197 0.00501 0.01909
N4 3 -0.260891 0.507286 0.685682 11.00000 0.09690 0.05364 =
0.05230 0.00559 -0.00397 -0.01924
C1 1 -0.363634 0.475513 0.723427 11.00000 0.08022 0.05447 =
0.04567 0.00372 0.00016 -0.00199
C2 1 -0.460144 0.509988 0.790655 11.00000 0.10459 0.05778 =
0.08354 -0.00655 0.01855 0.00454
AFIX 43
H2 2 -0.532393 0.487759 0.816378 11.00000 -1.20000
AFIX 0
C3 1 -0.448768 0.577705 0.819495 11.00000 0.15139 0.05867 =
0.09473 -0.00422 0.01784 0.01923
AFIX 43
H3 2 -0.513822 0.601271 0.863438 11.00000 -1.20000
AFIX 0
C4 1 -0.342932 0.609615 0.783723 11.00000 0.17493 0.04606 =
0.07705 -0.00210 0.00514 -0.00556
AFIX 43
H4 2 -0.333412 0.654999 0.803916 11.00000 -1.20000
AFIX 0
C5 1 -0.248280 0.572491 0.715573 11.00000 0.14243 0.05707 =
0.06238 0.01077 -0.00832 -0.02785
AFIX 43
H5 2 -0.174815 0.593646 0.690438 11.00000 -1.20000
AFIX 0
C6 1 -0.474611 0.361781 0.733653 11.00000 0.04929 0.05682 =
0.05300 -0.00611 0.00478 -0.00271
C7 1 -0.465671 0.306707 0.835668 11.00000 0.06290 0.06241 =
0.05930 0.00158 0.00566 -0.00896
AFIX 43
H7 2 -0.389071 0.293653 0.877574 11.00000 -1.20000
AFIX 0
C8 1 -0.570428 0.271356 0.874847 11.00000 0.09123 0.06615 =
0.08772 -0.00948 0.03239 -0.02131
AFIX 43
H8 2 -0.564362 0.235186 0.944869 11.00000 -1.20000
AFIX 0
C9 1 -0.683535 0.289619 0.810406 11.00000 0.06721 0.09621 =
0.14098 -0.05209 0.04548 -0.03024
AFIX 43
H9 2 -0.753922 0.266196 0.838511 11.00000 -1.20000
AFIX 0
C10 1 -0.693039 0.341947 0.705402 11.00000 0.04668 0.10475 =
0.13144 -0.05200 0.00306 -0.00011
AFIX 43
H10 2 -0.769334 0.352862 0.658977 11.00000 -1.20000
AFIX 0
C11 1 -0.588912 0.379093 0.667447 11.00000 0.05948 0.07802 =
0.07994 -0.01371 -0.00586 0.01237
AFIX 43
H11 2 -0.596052 0.415381 0.597929 11.00000 -1.20000
AFIX 0
C12 1 -0.363742 0.402191 0.697808 11.00000 0.05233 0.05444 =
0.05002 0.00228 0.00001 -0.00240
C13 1 -0.137411 0.291426 0.581126 11.00000 0.05412 0.06979 =
0.05785 0.00534 -0.00209 0.00345
C14 1 -0.210981 0.178797 0.635037 11.00000 0.07997 0.05909 =
0.10340 0.00820 -0.01533 0.00851
AFIX 137
H14A 2 -0.280989 0.202972 0.673169 11.00000 -1.50000
H14B 2 -0.174896 0.153228 0.721951 11.00000 -1.50000
H14C 2 -0.236959 0.149318 0.549520 11.00000 -1.50000
AFIX 0
C15 1 -0.007907 0.194627 0.519181 11.00000 0.08738 0.10388 =
0.13065 -0.00748 0.01957 0.04012
AFIX 137
H15A 2 0.046817 0.186037 0.609514 11.00000 -1.50000
H15B 2 0.031277 0.224407 0.445524 11.00000 -1.50000
H15C 2 -0.027236 0.153412 0.465239 11.00000 -1.50000
AFIX 0
PART 1
O1 4 -0.006200 0.492664 0.735598 21.00000 0.05929 0.15337 =
0.07150 -0.03625 0.00783 -0.03570
O2 4 0.171564 0.513051 0.632276 21.00000 0.05117 0.12344 =
0.06111 0.02430 -0.00520 -0.00329
C16 1 0.107270 0.496955 0.751179 21.00000 0.05481 0.05202 =
0.04343 -0.00260 0.00496 0.00401
C17 1 0.171197 0.488086 0.910539 21.00000 0.08126 0.09561 =
0.05049 0.00505 0.00214 0.01139
AFIX 137
H17A 2 0.246371 0.513441 0.913051 21.00000 -1.50000
H17B 2 0.189858 0.441711 0.926914 21.00000 -1.50000
H17C 2 0.118602 0.503386 0.994452 21.00000 -1.50000
AFIX 0
SAME 0.02 0.04 O1 > C17
PART 2
O1A 4 0.045185 0.499454 0.601023 -21.00000 0.05929 0.15337 =
0.07150 -0.03625 0.00783 -0.03570
O2A 4 0.219429 0.530234 0.677870 -21.00000 0.05117 0.12344 =
0.06111 0.02430 -0.00520 -0.00329
C16A 1 0.120482 0.501772 0.715110 -21.00000 0.05481 0.05202 =
0.04343 -0.00260 0.00496 0.00401
C17A 1 0.122024 0.471264 0.875364 -21.00000 0.08126 0.09561 =
0.05049 0.00505 0.00214 0.01139
AFIX 137
H17D 2 0.202769 0.453691 0.899451 -21.00000 -1.50000
H17E 2 0.062579 0.435778 0.877541 -21.00000 -1.50000
H17F 2 0.101735 0.504297 0.954302 -21.00000 -1.50000
AFIX 0
HKLF 5
REM christain-znbp44_twin1_hklf4_a.res in P2(1)/c
REM wR2 = 0.2166, GooF = S = 1.049, Restrained GooF = 1.049 for all data
REM R1 = 0.0687 for 7097 Fo > 4sig(Fo) and 0.0783 for all 8417 data
REM 244 parameters refined using 6 restraints
END
WGHT 0.1154 1.5821
REM Instructions for potential hydrogen bonds
HTAB C14 S1_$1
HTAB C14 O2A_$2
HTAB C17 O1_$3
REM Highest difference peak 0.572, deepest hole -1.010, 1-sigma level 0.074
Q1 1 0.0238 0.4526 0.7697 11.00000 0.05 0.57
;
_shelx_res_checksum 80398
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 -0.12170(6) 0.44522(3) 0.57934(7) 0.0620(3) Uani d 1 . .
S S1 -0.01854(11) 0.34367(8) 0.5248(2) 0.0798(4) Uani d 1 . .
N N1 -0.2602(3) 0.37741(17) 0.6499(4) 0.0536(8) Uani d 1 . .
N N2 -0.2478(3) 0.31082(16) 0.6317(5) 0.0547(8) Uani d 1 . .
N N3 -0.1212(4) 0.2251(2) 0.5758(6) 0.0748(12) Uani d 1 . .
N N4 -0.2609(5) 0.50729(19) 0.6857(5) 0.0677(10) Uani d 1 . .
C C1 -0.3636(5) 0.4755(2) 0.7234(5) 0.0601(10) Uani d 1 . .
C C2 -0.4601(6) 0.5100(3) 0.7907(8) 0.0817(16) Uani d 1 . .
H H2 -0.532393 0.487759 0.816378 0.098 Uiso calc 1 . .
C C3 -0.4488(9) 0.5777(3) 0.8195(9) 0.101(2) Uani d 1 . .
H H3 -0.513822 0.601271 0.863438 0.122 Uiso calc 1 . .
C C4 -0.3429(9) 0.6096(3) 0.7837(8) 0.099(2) Uani d 1 . .
H H4 -0.333412 0.654999 0.803916 0.119 Uiso calc 1 . .
C C5 -0.2483(8) 0.5725(3) 0.7156(7) 0.0875(19) Uani d 1 . .
H H5 -0.174815 0.593646 0.690438 0.105 Uiso calc 1 . .
C C6 -0.4746(4) 0.3618(2) 0.7337(5) 0.0530(9) Uani d 1 . .
C C7 -0.4657(5) 0.3067(2) 0.8357(6) 0.0615(10) Uani d 1 . .
H H7 -0.389071 0.293653 0.877574 0.074 Uiso calc 1 . .
C C8 -0.5704(6) 0.2714(3) 0.8748(8) 0.0812(17) Uani d 1 . .
H H8 -0.564362 0.235186 0.944869 0.097 Uiso calc 1 . .
C C9 -0.6835(6) 0.2896(4) 0.8104(11) 0.101(3) Uani d 1 . .
H H9 -0.753922 0.266196 0.838511 0.121 Uiso calc 1 . .
C C10 -0.6930(5) 0.3419(4) 0.7054(10) 0.094(2) Uani d 1 . .
H H10 -0.769334 0.352862 0.658977 0.113 Uiso calc 1 . .
C C11 -0.5889(5) 0.3791(3) 0.6674(7) 0.0726(13) Uani d 1 . .
H H11 -0.596052 0.415381 0.597929 0.087 Uiso calc 1 . .
C C12 -0.3637(4) 0.4022(2) 0.6978(5) 0.0523(9) Uani d 1 . .
C C13 -0.1374(4) 0.2914(2) 0.5811(5) 0.0606(10) Uani d 1 . .
C C14 -0.2110(6) 0.1788(3) 0.6350(8) 0.0811(15) Uani d 1 . .
H H14A -0.280989 0.202972 0.673169 0.122 Uiso calc 1 . .
H H14B -0.174896 0.153228 0.721951 0.122 Uiso calc 1 . .
H H14C -0.236959 0.149318 0.549520 0.122 Uiso calc 1 . .
C C15 -0.0079(7) 0.1946(4) 0.5192(11) 0.107(2) Uani d 1 . .
H H15A 0.046817 0.186037 0.609514 0.161 Uiso calc 1 . .
H H15B 0.031277 0.224407 0.445524 0.161 Uiso calc 1 . .
H H15C -0.027236 0.153412 0.465239 0.161 Uiso calc 1 . .
O O1 -0.0062(5) 0.4927(4) 0.7356(7) 0.0946(18) Uani d 0.756(6) A 1
O O2 0.1716(5) 0.5131(3) 0.6323(6) 0.0787(15) Uani d 0.756(6) A 1
C C16 0.1073(7) 0.4970(7) 0.7512(8) 0.0500(16) Uani d 0.756(6) A 1
C C17 0.1712(9) 0.4881(5) 0.9105(9) 0.076(2) Uani d 0.756(6) A 1
H H17A 0.246371 0.513441 0.913051 0.114 Uiso calc 0.756(6) A 1
H H17B 0.189858 0.441711 0.926914 0.114 Uiso calc 0.756(6) A 1
H H17C 0.118602 0.503386 0.994452 0.114 Uiso calc 0.756(6) A 1
O O1A 0.0452(14) 0.4995(11) 0.601(2) 0.0946(18) Uani d 0.244(6) A 2
O O2A 0.2194(16) 0.5302(11) 0.678(2) 0.0787(15) Uani d 0.244(6) A 2
C C16A 0.120(3) 0.502(2) 0.715(4) 0.0500(16) Uani d 0.244(6) A 2
C C17A 0.122(3) 0.4713(16) 0.875(3) 0.076(2) Uani d 0.244(6) A 2
H H17D 0.202769 0.453691 0.899451 0.114 Uiso calc 0.244(6) A 2
H H17E 0.062579 0.435778 0.877541 0.114 Uiso calc 0.244(6) A 2
H H17F 0.101735 0.504297 0.954302 0.114 Uiso calc 0.244(6) A 2
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 0.0618(4) 0.0728(4) 0.0514(4) -0.0222(3) -0.0024(3) 0.0105(2)
S1 0.0484(6) 0.1006(10) 0.0910(10) -0.0045(5) 0.0119(6) 0.0123(7)
N1 0.0529(18) 0.0538(17) 0.0539(19) -0.0059(13) -0.0001(15) 0.0022(14)
N2 0.0465(17) 0.0509(17) 0.067(2) -0.0003(13) 0.0030(15) 0.0026(14)
N3 0.064(2) 0.074(3) 0.087(3) 0.0191(18) 0.005(2) 0.002(2)
N4 0.097(3) 0.0536(19) 0.052(2) -0.0192(18) -0.0040(19) 0.0056(15)
C1 0.080(3) 0.054(2) 0.046(2) -0.0020(19) 0.000(2) 0.0037(16)
C2 0.105(4) 0.058(3) 0.084(4) 0.005(3) 0.019(3) -0.007(2)
C3 0.151(7) 0.059(3) 0.095(4) 0.019(4) 0.018(4) -0.004(3)
C4 0.175(8) 0.046(2) 0.077(4) -0.006(3) 0.005(4) -0.002(2)
C5 0.142(6) 0.057(3) 0.062(3) -0.028(3) -0.008(3) 0.011(2)
C6 0.049(2) 0.057(2) 0.053(2) -0.0027(15) 0.0048(17) -0.0061(16)
C7 0.063(3) 0.062(2) 0.059(3) -0.0090(18) 0.006(2) 0.0016(18)
C8 0.091(4) 0.066(3) 0.088(4) -0.021(3) 0.032(3) -0.009(2)
C9 0.067(3) 0.096(4) 0.141(6) -0.030(3) 0.045(4) -0.052(4)
C10 0.047(2) 0.105(5) 0.131(6) 0.000(3) 0.003(3) -0.052(4)
C11 0.059(3) 0.078(3) 0.080(3) 0.012(2) -0.006(2) -0.014(2)
C12 0.052(2) 0.054(2) 0.050(2) -0.0024(16) 0.0000(17) 0.0023(16)
C13 0.054(2) 0.070(3) 0.058(3) 0.0034(18) -0.0021(19) 0.0053(19)
C14 0.080(3) 0.059(3) 0.103(4) 0.009(2) -0.015(3) 0.008(3)
C15 0.087(4) 0.104(5) 0.131(6) 0.040(4) 0.020(4) -0.007(4)
O1 0.059(3) 0.153(5) 0.072(3) -0.036(3) 0.008(2) -0.036(3)
O2 0.051(3) 0.123(4) 0.061(3) -0.003(3) -0.005(2) 0.024(3)
C16 0.055(3) 0.052(3) 0.043(4) 0.004(2) 0.005(3) -0.003(4)
C17 0.081(6) 0.096(6) 0.050(4) 0.011(4) 0.002(3) 0.005(3)
O1A 0.059(3) 0.153(5) 0.072(3) -0.036(3) 0.008(2) -0.036(3)
O2A 0.051(3) 0.123(4) 0.061(3) -0.003(3) -0.005(2) 0.024(3)
C16A 0.055(3) 0.052(3) 0.043(4) 0.004(2) 0.005(3) -0.003(4)
C17A 0.081(6) 0.096(6) 0.050(4) 0.011(4) 0.002(3) 0.005(3)
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 0 0.0322
1 -2 0 0.0289
0 2 -1 0.0558
0 -2 1 0.0769
0 1 0 0.0340
0 -1 0 0.0440
0 2 1 0.0546
0 -2 -1 0.0636
-1 2 -2 0.0517
-1 1 1 0.0652
1 -1 -2 0.0753
-1 2 -2 0.0573
2 1 0 0.0317
-1 1 0 0.0403
-1 2 2 0.0613
1 1 0 0.0301
-1 2 0 0.0387
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
S1 Zn1 O2A . 3_566 101.9(5) ?
N1 Zn1 S1 . . 80.93(10) ?
N1 Zn1 N4 . . 75.53(14) ?
N1 Zn1 O2A . 3_566 94.4(4) ?
N4 Zn1 S1 . . 155.44(10) ?
N4 Zn1 O2A . 3_566 87.0(5) ?
O1 Zn1 S1 . . 103.8(2) ?
O1 Zn1 N1 . . 123.9(2) ?
O1 Zn1 N4 . . 84.0(2) ?
O1 Zn1 O1A . 3_566 87.6(4) ?
O1 Zn1 O2A . 3_566 136.5(6) ?
O2 Zn1 S1 3_566 . 108.03(19) ?
O2 Zn1 N1 3_566 . 109.3(2) ?
O2 Zn1 N4 3_566 . 86.6(2) ?
O2 Zn1 O1 3_566 . 121.0(3) ?
O2 Zn1 O1A 3_566 3_566 40.8(5) ?
O2 Zn1 O2A 3_566 3_566 15.7(5) ?
O1A Zn1 S1 . . 92.9(6) ?
O1A Zn1 S1 3_566 . 97.1(6) ?
O1A Zn1 N1 3_566 . 148.1(4) ?
O1A Zn1 N1 . . 156.5(6) ?
O1A Zn1 N4 . . 105.9(5) ?
O1A Zn1 N4 3_566 . 106.5(6) ?
O1A Zn1 O1A 3_566 . 54.9(8) ?
O1A Zn1 O2A . 3_566 109.1(7) ?
O1A Zn1 O2A 3_566 3_566 54.7(6) ?
C13 S1 Zn1 . . 96.33(16) ?
N2 N1 Zn1 . . 122.0(3) ?
C12 N1 Zn1 . . 117.6(3) ?
C12 N1 N2 . . 120.1(3) ?
C13 N2 N1 . . 114.6(3) ?
C13 N3 C14 . . 122.5(4) ?
C13 N3 C15 . . 122.4(5) ?
C14 N3 C15 . . 114.9(5) ?
C1 N4 Zn1 . . 114.7(3) ?
C1 N4 C5 . . 120.6(5) ?
C5 N4 Zn1 . . 124.7(4) ?
N4 C1 C2 . . 120.2(4) ?
N4 C1 C12 . . 116.0(4) ?
C2 C1 C12 . . 123.7(4) ?
C1 C2 H2 . . 120.2 ?
C1 C2 C3 . . 119.7(6) ?
C3 C2 H2 . . 120.2 ?
C2 C3 H3 . . 120.0 ?
C4 C3 C2 . . 119.9(6) ?
C4 C3 H3 . . 120.0 ?
C3 C4 H4 . . 120.9 ?
C3 C4 C5 . . 118.1(5) ?
C5 C4 H4 . . 120.9 ?
N4 C5 C4 . . 121.5(6) ?
N4 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C7 C6 C12 . . 120.6(4) ?
C11 C6 C7 . . 119.2(4) ?
C11 C6 C12 . . 120.3(4) ?
C6 C7 H7 . . 119.9 ?
C8 C7 C6 . . 120.2(5) ?
C8 C7 H7 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C9 C8 C7 . . 120.1(6) ?
C9 C8 H8 . . 119.9 ?
C8 C9 H9 . . 119.8 ?
C10 C9 C8 . . 120.4(5) ?
C10 C9 H9 . . 119.8 ?
C9 C10 H10 . . 119.8 ?
C9 C10 C11 . . 120.3(6) ?
C11 C10 H10 . . 119.8 ?
C6 C11 C10 . . 119.8(6) ?
C6 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
N1 C12 C1 . . 115.1(4) ?
N1 C12 C6 . . 124.2(4) ?
C1 C12 C6 . . 120.6(4) ?
N2 C13 S1 . . 125.9(4) ?
N2 C13 N3 . . 114.7(4) ?
N3 C13 S1 . . 119.4(3) ?
N3 C14 H14A . . 109.5 ?
N3 C14 H14B . . 109.5 ?
N3 C14 H14C . . 109.5 ?
H14A C14 H14B . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
N3 C15 H15A . . 109.5 ?
N3 C15 H15B . . 109.5 ?
N3 C15 H15C . . 109.5 ?
H15A C15 H15B . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C16 O1 Zn1 . . 134.4(6) ?
C16 O2 Zn1 . 3_566 130.3(6) ?
O1 C16 O2 . . 120.1(7) ?
O1 C16 C17 . . 121.7(6) ?
O2 C16 C17 . . 118.0(7) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17B . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
Zn1 O1A Zn1 3_566 . 125.1(8) ?
C16A O1A Zn1 . . 129.3(18) ?
O1A C16A O2A . . 112(2) ?
O1A C16A C17A . . 132(3) ?
O2A C16A C17A . . 115(2) ?
C16A C17A H17D . . 109.5 ?
C16A C17A H17E . . 109.5 ?
C16A C17A H17F . . 109.5 ?
H17D C17A H17E . . 109.5 ?
H17D C17A H17F . . 109.5 ?
H17E C17A H17F . . 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 . 2.3705(17) yes
Zn1 N1 . 2.117(3) yes
Zn1 N4 . 2.159(5) yes
Zn1 O1 . 2.018(5) yes
Zn1 O2 3_566 2.006(5) yes
Zn1 O1A . 2.114(14) yes
Zn1 O1A 3_566 2.052(18) yes
Zn1 O2A 3_566 2.410(18) yes
S1 C13 . 1.733(5) ?
N1 N2 . 1.350(5) ?
N1 C12 . 1.298(6) ?
N2 C13 . 1.334(6) ?
N3 C13 . 1.342(7) ?
N3 C14 . 1.438(8) ?
N3 C15 . 1.459(7) ?
N4 C1 . 1.327(7) ?
N4 C5 . 1.336(7) ?
C1 C2 . 1.382(8) ?
C1 C12 . 1.485(6) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.383(8) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.352(11) ?
C4 H4 . 0.9300 ?
C4 C5 . 1.397(11) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.392(6) ?
C6 C11 . 1.387(7) ?
C6 C12 . 1.485(6) ?
C7 H7 . 0.9300 ?
C7 C8 . 1.383(7) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.375(11) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.365(12) ?
C10 H10 . 0.9300 ?
C10 C11 . 1.394(9) ?
C11 H11 . 0.9300 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
O1 C16 . 1.237(9) ?
O2 C16 . 1.262(8) ?
C16 C17 . 1.488(10) ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
O1A C16A . 1.24(2) ?
O2A C16A . 1.26(2) ?
C16A C17A . 1.46(2) ?
C17A H17D . 0.9600 ?
C17A H17E . 0.9600 ?
C17A H17F . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C14 H14B S1 4_566 0.96 3.00 3.832(7) 146.1 yes
C14 H14B O2A 2_546 0.96 2.65 3.36(2) 131.1 yes
C17 H17C O1 3_567 0.96 2.57 3.493(9) 160.2 yes
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 C13 N2 . . . . 1.8(4) ?
Zn1 S1 C13 N3 . . . . -178.0(4) ?
Zn1 N1 N2 C13 . . . . 6.3(5) ?
Zn1 N1 C12 C1 . . . . -10.1(5) ?
Zn1 N1 C12 C6 . . . . 172.9(3) ?
Zn1 N4 C1 C2 . . . . -179.3(4) ?
Zn1 N4 C1 C12 . . . . 4.1(5) ?
Zn1 N4 C5 C4 . . . . 179.5(5) ?
Zn1 O1 C16 O2 . . . . 51.2(18) ?
Zn1 O1 C16 C17 . . . . -133.0(9) ?
Zn1 O2 C16 O1 3_566 . . . 15.9(18) ?
Zn1 O2 C16 C17 3_566 . . . -160.0(7) ?
Zn1 O1A C16A O2A . . . . 169(2) ?
Zn1 O1A C16A O2A 3_566 . . . -7(5) ?
Zn1 O1A C16A C17A . . . . -2(8) ?
Zn1 O1A C16A C17A 3_566 . . . -178(5) ?
Zn1 O2A C16A O1A 3_566 . . . 5(4) ?
Zn1 O2A C16A C17A 3_566 . . . 178(4) ?
N1 N2 C13 S1 . . . . -5.2(6) ?
N1 N2 C13 N3 . . . . 174.7(4) ?
N2 N1 C12 C1 . . . . 176.3(4) ?
N2 N1 C12 C6 . . . . -0.8(6) ?
N4 C1 C2 C3 . . . . -0.5(9) ?
N4 C1 C12 N1 . . . . 3.8(6) ?
N4 C1 C12 C6 . . . . -179.1(4) ?
C1 N4 C5 C4 . . . . -1.4(8) ?
C1 C2 C3 C4 . . . . -0.8(11) ?
C2 C1 C12 N1 . . . . -172.7(5) ?
C2 C1 C12 C6 . . . . 4.5(7) ?
C2 C3 C4 C5 . . . . 1.0(11) ?
C3 C4 C5 N4 . . . . 0.1(10) ?
C5 N4 C1 C2 . . . . 1.6(8) ?
C5 N4 C1 C12 . . . . -175.0(5) ?
C6 C7 C8 C9 . . . . 1.4(8) ?
C7 C6 C11 C10 . . . . 0.9(7) ?
C7 C6 C12 N1 . . . . 50.6(6) ?
C7 C6 C12 C1 . . . . -126.3(5) ?
C7 C8 C9 C10 . . . . 1.1(9) ?
C8 C9 C10 C11 . . . . -2.6(9) ?
C9 C10 C11 C6 . . . . 1.6(8) ?
C11 C6 C7 C8 . . . . -2.4(7) ?
C11 C6 C12 N1 . . . . -130.3(5) ?
C11 C6 C12 C1 . . . . 52.8(6) ?
C12 N1 N2 C13 . . . . 179.7(4) ?
C12 C1 C2 C3 . . . . 175.9(6) ?
C12 C6 C7 C8 . . . . 176.7(4) ?
C12 C6 C11 C10 . . . . -178.2(4) ?
C14 N3 C13 S1 . . . . 173.9(4) ?
C14 N3 C13 N2 . . . . -5.9(8) ?
C15 N3 C13 S1 . . . . -2.0(8) ?
C15 N3 C13 N2 . . . . 178.2(6) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.525(3) 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
2 0.475(3) -0.9996 0.0101 0.0086 0.0338 1.0001 -0.0425 -0.0055 -0.0081 -1.0007