#------------------------------------------------------------------------------
#$Date: 2026-09-22 22:15:22 +0100 (Tue, 22 Sep 2026) $
#$Revision: 306896 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023571.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_2023571
loop_
_publ_author_name
'Mamadaliyeva, Zoxida Rasuljon qizi'
'Sattarov, Tulqinjon Abdusattor ogli'
'Choriyev, Odil Irgashevich'
'Qadirov, Jalil Tulqin ogli'
'Ashurov, Jamshid Mengnorovich'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
aqua(1,10-phenanthroline-\k2
N,N′)bis[3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propanoato-\kO]zinc(II)
monohydrate
;
_journal_coeditor_code TX2116
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989026009722
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac
'[Zn (C10 H8 N O3 S)2 (C12 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety 'C32 H26 N4 O7 S2 Zn, H2 O'
_chemical_formula_sum 'C32 H28 N4 O8 S2 Zn'
_chemical_formula_weight 726.07
_chemical_name_systematic
'Aqua(1,10-phenanthroline-\k^2^N,N')bis[3-(2-sulfanylidene-2,3-dihydro-1,3-benzoxazol-3-yl)propanoato-\kO]zinc(II) monohydrate'
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.5
(compiled 2026.04.10 svn.r48fbca5a for OlexSys, GUI svn.r7537)
;
_cell_angle_alpha 110.602(4)
_cell_angle_beta 94.604(3)
_cell_angle_gamma 90.039(4)
_cell_formula_units_Z 2
_cell_length_a 6.9071(3)
_cell_length_b 14.8406(7)
_cell_length_c 16.3048(7)
_cell_measurement_reflns_used 6283
_cell_measurement_temperature 291(2)
_cell_measurement_theta_max 75.7470
_cell_measurement_theta_min 5.0190
_cell_volume 1558.65(13)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.92a (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.92a (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.92a (Agilent, 2014)
;
_computing_molecular_graphics
;
Olex2 1.5-beta (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5-beta (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2025/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 291(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.2576
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Ruby'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0260
_diffrn_reflns_av_unetI/netI 0.0306
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -18
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 11088
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 76.309
_diffrn_reflns_theta_min 3.183
_diffrn_source 'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 2.855
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.77146
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.547
_exptl_crystal_description block
_exptl_crystal_F_000 748
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.14
_refine_diff_density_max 0.344
_refine_diff_density_min -0.406
_refine_ls_extinction_coef 0.00062(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2025/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 436
_refine_ls_number_reflns 6306
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.044
_refine_ls_R_factor_all 0.0445
_refine_ls_R_factor_gt 0.0386
_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/[\s^2^(Fo^2^)+(0.0594P)^2^+0.2152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1031
_refine_ls_wR_factor_ref 0.1092
_reflns_number_gt 5486
_reflns_number_total 6306
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file tx2116.cif
_cod_data_source_block I
_cod_database_code 2023571
_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 0.481
_shelx_estimated_absorpt_t_max 0.691
_shelx_hkl_file
;
0 0 2 1465.41 6.55
0 0 2 1477.12 6.69
0 0 3 382.75 4.22
0 0 3 374.10 4.12
0 0 4 902.30 7.60
0 0 4 882.26 7.43
0 0 -5 1847.90 12.25
0 0 5 1805.66 12.11
0 0 -6 450.81 6.78
0 0 6 444.69 6.73
0 0 7 4.65 0.55
0 0 -7 5.36 0.86
0 0 -8 67.98 3.22
0 0 -9 88.62 3.98
0 0 -10 11.18 1.55
0 0 -11 121.90 5.33
0 0 -12 37.10 3.10
0 0 -13 227.86 8.03
0 0 14 17.43 2.24
0 0 15 38.39 3.23
0 0 15 35.32 3.06
0 0 16 35.06 2.92
0 0 16 33.87 2.85
0 0 17 35.73 2.53
0 0 17 32.42 2.62
0 0 18 7.35 1.14
0 0 18 7.73 1.14
0 1 18 14.60 1.43
0 1 17 10.21 1.37
0 1 17 10.98 1.50
0 1 17 9.32 1.36
0 1 16 0.48 0.49
0 1 16 0.62 0.67
0 1 15 60.43 4.06
0 1 15 57.74 3.90
0 1 14 10.72 1.78
0 1 13 56.78 3.94
0 -1 -12 10.70 1.70
0 -1 -11 72.18 4.20
0 -1 -10 529.12 10.73
0 -1 -9 25.55 2.20
0 -1 -8 947.43 12.24
0 -1 -7 0.55 0.43
0 1 7 0.40 0.34
0 1 6 399.33 6.65
0 1 6 388.35 6.25
0 1 5 1764.57 11.83
0 1 5 1790.62 12.73
0 1 4 2962.51 14.62
0 1 4 2896.80 13.24
0 1 3 2368.44 10.23
0 1 3 2438.82 11.70
0 1 2 1908.65 7.47
0 1 2 1918.96 8.90
0 1 1 141.79 1.55
0 1 1 140.86 2.00
0 1 0 730.59 3.94
0 1 -1 173.60 1.86
0 1 -2 861.80 5.12
0 -1 3 1.00 0.17
0 1 -3 0.30 0.20
0 -1 3 0.45 0.24
0 1 -4 231.39 3.76
0 -1 4 238.47 2.45
0 1 -5 182.35 3.81
0 -1 5 187.59 2.45
0 -1 6 123.15 2.18
0 1 -6 119.38 3.42
0 -1 7 1693.83 8.58
0 1 -7 1608.88 13.82
0 1 -8 88.62 3.54
0 1 -9 95.99 4.01
0 1 -10 217.25 6.46
0 1 -11 250.72 7.49
0 -1 12 32.13 2.88
0 1 -12 27.53 2.64
0 1 -13 2.81 0.86
0 -1 13 0.52 0.49
0 -1 14 143.14 6.39
0 -1 15 44.53 3.48
0 -1 15 46.24 3.49
0 -1 15 51.65 3.78
0 -1 16 0.77 0.48
0 -1 17 4.75 1.08
0 -1 18 9.39 1.31
0 -1 19 0.40 0.30
0 -1 19 -0.09 0.31
0 2 17 0.40 0.41
0 2 17 0.75 0.54
0 2 17 0.80 0.44
0 2 16 1.88 0.74
0 2 16 2.58 0.79
0 2 16 2.15 0.72
0 2 15 10.63 1.70
0 2 15 10.85 1.69
0 2 14 19.77 2.35
0 2 13 41.14 3.41
0 -2 -12 361.60 10.05
0 2 12 340.76 9.65
0 2 11 148.38 6.16
0 -2 -11 137.25 6.02
0 -2 -10 128.54 5.49
0 -2 -9 9.65 1.42
0 -2 -8 435.09 8.72
0 2 7 7.33 0.96
0 2 7 6.65 1.07
0 2 6 260.73 5.13
0 2 6 246.58 5.61
0 2 5 637.13 7.10
0 2 5 633.03 8.11
0 2 4 867.35 7.33
0 2 4 860.78 8.73
0 2 3 184.88 2.96
0 2 3 186.06 3.68
0 2 2 555.41 4.34
0 2 2 564.68 5.71
0 2 1 367.10 4.16
0 2 1 365.07 3.04
0 2 0 9.23 0.64
0 -2 0 10.54 0.55
0 2 -1 2482.22 10.00
0 2 -2 80.87 1.82
0 2 -3 3.18 0.39
0 2 -4 433.11 5.18
0 2 -5 626.18 6.97
0 2 -6 228.27 4.71
0 2 -7 322.49 6.08
0 2 -8 713.21 9.93
0 2 -9 395.88 7.98
0 2 -10 59.46 3.37
0 2 -11 27.00 2.43
0 2 -12 30.63 2.74
0 2 -13 5.11 1.25
0 -2 13 12.25 1.88
0 -2 14 26.20 2.85
0 -2 15 25.40 2.73
0 -2 16 1.05 0.61
0 -2 16 0.12 0.54
0 -2 17 32.94 2.73
0 -2 17 31.60 2.68
0 -2 18 25.60 2.19
0 -2 19 4.73 0.93
0 -2 19 4.02 0.77
0 3 17 20.75 1.63
0 3 16 10.15 1.49
0 3 16 9.26 1.40
0 3 15 4.50 1.07
0 3 15 5.27 1.16
0 3 15 4.25 1.06
0 3 14 11.37 1.80
0 3 13 1.41 0.73
0 3 12 3.87 1.08
0 3 12 2.90 0.96
0 3 11 298.23 8.99
0 3 11 323.07 9.06
0 -3 -11 318.92 9.47
0 -3 -10 56.15 3.80
0 3 10 61.73 3.93
0 -3 -9 84.85 4.34
0 3 8 40.26 2.84
0 3 7 1.16 0.47
0 3 7 0.79 0.48
0 3 6 21.60 1.81
0 3 6 22.75 1.53
0 3 5 445.53 6.10
0 3 5 431.09 7.35
0 3 4 1217.35 8.96
0 3 4 1204.51 11.40
0 3 3 65.81 1.86
0 3 3 68.64 2.51
0 3 2 1.42 0.30
0 3 2 1.04 0.34
0 3 1 1496.01 7.54
0 3 1 1504.38 10.19
0 -3 0 800.71 5.72
0 3 0 819.98 7.18
0 3 -1 4.62 0.58
0 3 -2 2480.14 12.39
0 3 -3 1610.98 10.12
0 3 -4 32.82 1.54
0 3 -5 209.13 4.19
0 3 -6 767.74 8.78
0 3 -7 4.97 0.86
0 3 -8 30.57 2.06
0 3 -9 622.21 10.06
0 3 -10 207.31 6.20
0 3 -11 85.48 4.32
0 -3 12 250.59 7.83
0 3 -12 220.11 7.31
0 3 -13 30.86 2.85
0 3 -14 5.09 1.30
0 -3 14 4.19 1.16
0 -3 15 90.22 5.30
0 -3 16 -0.31 0.49
0 -3 17 19.72 2.16
0 -3 17 25.38 2.54
0 -3 18 12.10 1.56
0 -3 18 12.68 1.57
0 -3 19 36.43 2.27
0 4 16 19.79 1.84
0 4 15 0.52 0.62
0 4 15 -0.97 0.60
0 4 14 4.14 1.18
0 4 14 3.70 1.07
0 4 13 15.71 2.17
0 4 12 44.80 3.49
0 4 12 38.07 3.31
0 4 11 44.20 3.54
0 4 11 48.96 3.66
0 4 10 27.48 2.66
0 4 10 24.12 2.53
0 -4 -10 25.33 2.68
0 -4 -9 156.97 6.17
0 4 9 166.02 6.39
0 4 8 55.93 3.55
0 4 7 447.79 9.31
0 4 6 2.44 0.72
0 4 5 369.89 5.65
0 4 5 362.26 7.35
0 4 4 644.18 9.17
0 4 4 670.29 6.90
0 4 3 1811.00 14.44
0 4 3 1855.93 10.48
0 4 2 967.64 9.89
0 4 2 969.01 7.16
0 4 1 482.42 4.92
0 4 1 476.17 6.60
0 4 0 4903.81 20.42
0 -4 0 4817.17 16.14
0 -4 1 1876.01 10.96
0 4 -1 1896.20 12.70
0 4 -2 69.68 2.42
0 4 -3 644.48 7.44
0 4 -4 456.94 6.36
0 4 -5 32.09 1.80
0 4 -6 3.44 0.73
0 4 -7 49.83 2.54
0 4 -8 8.41 1.15
0 4 -9 117.11 4.39
0 4 -10 1240.27 15.31
0 4 -11 0.70 0.62
0 4 -12 86.45 4.59
0 -4 12 99.16 4.95
0 4 -13 156.00 6.47
0 -4 13 160.79 6.54
0 -4 14 3.74 1.11
0 4 -14 5.95 1.30
0 -4 15 9.92 1.88
0 -4 16 16.92 2.28
0 -4 17 14.96 2.03
0 -4 18 0.52 0.59
0 -4 18 -0.06 0.55
0 -4 19 5.65 0.97
0 -4 19 4.62 0.89
0 -4 20 12.07 1.23
0 5 16 5.03 0.83
0 5 15 4.33 0.99
0 5 14 1.74 0.80
0 5 13 30.71 2.90
0 5 13 40.46 3.05
0 5 12 -0.44 0.84
0 5 12 1.18 0.76
0 5 11 0.91 0.51
0 5 11 0.69 0.47
0 5 10 150.30 6.51
0 -5 -10 155.52 6.72
0 5 10 158.93 6.60
0 5 9 37.27 3.15
0 5 9 34.05 2.99
0 5 8 183.02 6.70
0 5 8 176.12 6.65
0 5 7 21.68 2.18
0 5 6 297.62 7.65
0 5 5 150.05 5.13
0 5 4 30.59 1.55
0 5 4 31.41 2.20
0 5 3 73.90 2.24
0 5 3 70.93 3.13
0 5 2 1.32 0.31
0 5 2 1.46 0.51
0 5 1 13.45 1.29
0 5 1 13.83 0.95
0 -5 0 2430.21 12.98
0 5 0 2504.32 16.25
0 -5 1 1635.13 11.03
0 5 -1 1680.86 13.28
0 5 -2 1049.71 10.57
0 -5 2 1054.30 9.56
0 5 -3 115.36 3.53
0 5 -4 36.60 2.04
0 5 -5 5.75 0.89
0 5 -6 356.13 6.73
0 5 -7 1276.53 13.42
0 5 -8 0.84 0.62
0 5 -9 143.27 5.03
0 5 -10 480.65 9.80
0 5 -11 363.32 8.98
0 -5 12 68.77 4.18
0 5 -12 59.95 3.87
0 -5 12 67.50 4.35
0 -5 13 29.80 2.85
0 5 -13 29.22 2.86
0 -5 14 43.35 3.53
0 5 -14 46.17 3.69
0 -5 14 40.83 3.61
0 -5 15 0.28 0.55
0 -5 16 21.78 2.64
0 -5 17 0.65 0.54
0 -5 18 1.42 0.73
0 -5 19 2.66 0.68
0 -5 19 3.17 0.79
0 6 15 65.81 3.15
0 6 14 2.71 0.86
0 6 13 0.50 0.55
0 6 12 7.06 1.39
0 6 11 63.39 4.28
0 6 11 71.39 4.44
0 6 10 17.99 2.28
0 6 10 16.81 2.25
0 6 9 49.27 3.75
0 6 9 57.12 3.99
0 6 8 21.08 2.44
0 6 8 20.99 2.39
0 6 8 19.05 2.29
0 6 7 14.11 1.90
0 6 7 13.00 1.86
0 6 6 37.87 2.95
0 6 5 81.10 4.08
0 6 4 221.69 6.38
0 6 3 134.35 4.75
0 6 2 526.20 8.97
0 6 2 553.46 6.30
0 6 1 395.10 7.49
0 6 1 418.02 5.57
0 6 0 231.57 5.51
0 -6 1 1159.34 10.20
0 6 -1 1165.82 12.29
0 6 -2 889.67 10.75
0 -6 2 892.18 9.47
0 6 -3 104.57 3.68
0 6 -4 172.08 4.81
0 6 -5 190.32 5.20
0 6 -6 258.21 6.25
0 6 -7 103.85 4.13
0 6 -8 57.29 3.20
0 6 -9 38.77 2.73
0 6 -10 3.69 0.94
0 6 -11 66.66 4.00
0 -6 12 48.82 3.63
0 6 -12 47.95 3.57
0 -6 12 46.10 3.69
0 6 -13 23.20 2.62
0 -6 13 22.62 2.62
0 -6 13 24.40 2.60
0 -6 14 112.91 5.69
0 -6 14 101.57 5.71
0 -6 15 12.72 2.05
0 -6 16 62.56 4.44
0 -6 17 68.17 4.44
0 -6 18 38.81 3.07
0 -6 19 9.42 1.31
0 -6 19 8.09 1.16
0 -6 20 4.94 0.78
0 7 15 3.66 0.62
0 -7 -15 3.29 0.61
0 7 14 14.73 1.61
0 -7 -14 13.75 1.54
0 7 13 8.33 1.45
0 7 12 6.36 1.21
0 7 12 7.34 1.45
0 7 11 8.81 1.62
0 7 10 11.19 1.80
0 7 9 6.26 1.43
0 7 8 61.20 4.21
0 7 8 61.75 4.25
0 7 8 71.80 4.63
0 7 8 77.27 4.55
0 7 7 95.28 5.02
0 7 7 85.05 4.82
0 7 7 91.33 4.98
0 7 7 89.02 4.98
0 7 6 98.54 5.00
0 7 6 97.74 5.00
0 7 5 330.52 8.83
0 7 4 3.03 0.94
0 7 3 67.22 3.64
0 7 2 129.64 4.85
0 7 1 2288.24 19.80
0 7 1 2459.64 14.32
0 7 0 413.62 8.11
0 7 0 438.84 6.53
0 -7 1 18.80 1.41
0 7 -1 17.32 1.64
0 7 -2 690.56 10.25
0 -7 2 703.49 8.90
0 7 -3 90.74 3.75
0 -7 3 98.25 3.57
0 7 -4 17.77 1.69
0 7 -5 3.92 0.90
0 7 -6 21.88 2.03
0 7 -7 190.63 6.00
0 7 -8 217.29 6.64
0 7 -9 191.70 6.52
0 7 -10 120.69 5.37
0 7 -11 150.94 6.22
0 -7 12 367.53 10.11
0 -7 12 356.71 10.41
0 -7 12 358.81 10.09
0 7 -12 369.11 10.16
0 7 -13 42.61 3.62
0 -7 13 40.06 3.42
0 -7 13 38.26 3.51
0 -7 14 8.61 1.77
0 -7 14 8.42 1.59
0 -7 15 135.59 6.31
0 -7 15 126.35 6.39
0 -7 16 42.11 3.60
0 -7 17 13.72 2.01
0 -7 18 5.71 1.27
0 -7 19 19.24 1.96
0 -7 20 2.15 0.55
0 8 14 7.24 0.91
0 -8 -14 7.04 0.93
0 8 13 2.96 0.79
0 -8 -13 1.95 0.71
0 8 12 5.45 1.18
0 8 11 12.45 1.86
0 8 10 27.84 2.75
0 8 9 58.00 4.14
0 8 8 138.99 6.14
0 8 8 131.05 6.24
0 8 7 148.60 6.62
0 8 7 166.06 7.01
0 8 7 171.49 6.92
0 8 6 21.61 2.45
0 8 6 20.46 2.43
0 8 6 22.73 2.53
0 8 5 86.60 4.78
0 8 5 75.04 4.46
0 8 5 77.77 4.56
0 8 4 68.90 4.09
0 8 3 138.01 5.58
0 8 2 47.88 3.19
0 8 1 147.60 5.41
0 8 0 228.83 6.55
0 8 -1 799.88 11.91
0 8 -2 277.33 6.96
0 -8 2 284.74 6.03
0 -8 3 57.64 2.81
0 8 -3 48.15 2.94
0 -8 4 1.25 0.65
0 8 -4 3.84 0.81
0 8 -5 736.88 11.73
0 8 -6 230.52 6.85
0 8 -6 230.34 6.64
0 8 -7 11.10 1.52
0 8 -8 177.85 6.36
0 8 -9 15.80 2.02
0 8 -10 1013.94 16.29
0 8 -11 37.01 3.23
0 -8 11 41.51 3.51
0 -8 11 40.13 3.28
0 -8 12 14.23 2.08
0 -8 12 14.69 2.01
0 -8 12 20.35 2.53
0 8 -12 15.75 2.19
0 -8 13 330.78 9.96
0 -8 13 346.53 10.60
0 -8 14 4.97 1.44
0 -8 14 8.53 1.81
0 -8 14 5.06 1.42
0 -8 15 -0.55 0.73
0 -8 15 -0.53 0.60
0 -8 16 37.45 3.43
0 -8 16 34.61 3.15
0 -8 17 13.47 2.03
0 -8 18 8.23 1.50
0 -8 19 15.62 1.75
0 -8 20 6.58 0.95
0 9 13 42.59 2.14
0 -9 -13 43.36 2.26
0 9 12 5.73 1.06
0 -9 -12 5.24 1.00
0 9 11 2.20 0.83
0 -9 -11 0.32 0.51
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-8 -1 1 2.54 0.73
-8 -1 1 2.02 0.65
-8 -1 2 14.60 1.67
-8 -1 3 3.15 0.86
-8 -1 4 16.06 1.74
-8 -1 5 1.04 0.56
-8 -1 6 0.46 0.54
-8 -1 7 13.29 1.39
-8 -1 8 3.97 0.74
-8 -2 -4 6.45 0.91
-8 -2 -3 1.04 0.49
-8 -2 -2 1.70 0.56
-8 -2 -1 3.72 0.72
-8 -2 -1 2.93 0.74
-8 -2 0 -0.14 0.39
-8 -2 0 0.71 0.41
-8 -2 1 13.85 1.54
-8 -2 1 15.61 1.47
-8 -2 2 22.70 2.01
-8 -2 3 1.49 0.70
-8 -2 4 4.95 0.94
-8 -2 5 23.08 2.01
-8 -2 6 0.77 0.63
-8 -2 7 5.57 0.98
-8 -2 8 2.07 0.66
8 3 4 19.72 1.52
-8 -3 -3 1.96 0.53
-8 -3 -2 2.70 0.67
-8 -3 -1 3.46 0.74
-8 -3 -1 2.65 0.69
-8 -3 0 10.05 1.16
-8 -3 0 11.16 1.20
-8 -3 0 11.61 1.26
-8 -3 1 7.48 1.09
-8 -3 2 26.34 2.08
-8 -3 3 13.64 1.55
-8 -3 4 3.44 0.90
-8 -3 5 0.39 0.47
-8 -3 6 1.29 0.59
-8 -3 7 10.74 1.30
-8 -3 8 8.54 1.09
-8 -4 -2 1.62 0.53
8 4 2 0.30 0.38
-8 -4 -1 1.37 0.53
-8 -4 0 1.58 0.57
-8 -4 1 0.14 0.30
-8 -4 1 0.27 0.35
-8 -4 2 1.81 0.54
-8 -4 2 2.76 0.72
-8 -4 3 2.63 0.72
-8 -4 4 1.16 0.56
-8 -4 5 1.68 0.69
-8 -4 6 18.38 1.70
-8 -4 7 0.11 0.56
-8 -5 -1 0.45 0.29
-8 -5 0 0.66 0.39
8 5 0 0.43 0.35
-8 -5 1 4.97 0.84
-8 -5 2 1.48 0.52
-8 -5 3 3.76 0.71
-8 -5 3 7.28 1.02
-8 -5 4 15.00 1.48
-8 -5 5 0.41 0.48
-8 -5 6 0.75 0.44
-8 -6 1 0.79 0.36
-8 -6 2 6.97 0.93
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 67729
_shelx_res_file
;
TITL I.res in P-1
i.res
created by SHELXL-2025/1 at 23:20:41 on 12-May-2026
REM Old TITL I in P-1
CELL 1.54184 6.9071 14.8406 16.3048 110.602 94.604 90.039
ZERR 2 0.0003 0.0007 0.0007 0.004 0.003 0.004
LATT 1
SFAC C H N O S Zn
UNIT 64 56 8 16 4 2
DFIX 0.85 0.01 O1W H1Wa O1W H1Wb
L.S. 4
PLAN 10
SIZE 0.3 0.22 0.14
TEMP 18(2)
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM
REM
REM
WGHT 0.059400 0.215200
EXTI 0.000618
FVAR 0.47711
ZN1 6 0.067622 0.659400 0.470429 11.00000 0.05849 0.03806 =
0.04177 0.01790 -0.00615 -0.00106
S1A 5 0.951849 0.880386 0.773542 11.00000 0.04393 0.08271 =
0.06265 0.03162 0.01038 -0.00122
S1B 5 0.455416 0.360727 0.128665 11.00000 0.05598 0.05976 =
0.09366 0.03543 0.00801 0.01643
O1A 4 0.875490 0.888545 0.933125 11.00000 0.04068 0.05703 =
0.04734 0.01736 -0.00369 0.00277
O1B 4 0.369524 0.518402 0.095015 11.00000 0.04348 0.05109 =
0.06295 0.02516 0.00581 0.00058
O1W 4 -0.181786 0.620990 0.521475 11.00000 0.07228 0.06027 =
0.06425 0.03321 -0.00593 -0.01400
H1WA 2 -0.267923 0.590568 0.480381 11.00000 0.08456
H1WB 2 -0.142581 0.589243 0.553943 11.00000 0.08354
O2A 4 0.239755 0.682378 0.578479 11.00000 0.06715 0.04192 =
0.04498 0.01597 -0.01530 -0.00580
O2B 4 0.118135 0.517511 0.404053 11.00000 0.11506 0.04022 =
0.04070 0.01631 -0.00884 -0.01086
O3A 4 0.295226 0.837579 0.602117 11.00000 0.08703 0.04688 =
0.05851 0.02624 -0.01888 -0.00563
O3B 4 -0.082479 0.557233 0.310481 11.00000 0.07013 0.05711 =
0.05224 0.01530 0.01142 0.01030
N1 3 0.249696 0.703058 0.387434 11.00000 0.05247 0.03996 =
0.04187 0.01554 -0.00107 0.00610
N1A 3 0.612501 0.876677 0.843738 11.00000 0.03746 0.03948 =
0.03865 0.01132 0.00013 -0.00075
N1B 3 0.122840 0.459481 0.140915 11.00000 0.04296 0.03907 =
0.03901 0.01366 0.00354 -0.00014
N2 3 -0.075914 0.779986 0.460059 11.00000 0.05068 0.03969 =
0.04355 0.01629 0.00075 0.00183
C1 1 0.410165 0.663835 0.352364 11.00000 0.05944 0.05169 =
0.05614 0.01564 -0.00042 0.01256
AFIX 43
H1 2 0.460365 0.612170 0.365960 11.00000 -1.20000
AFIX 0
C1A 1 0.549272 0.879330 0.924001 11.00000 0.04426 0.03127 =
0.04317 0.01162 0.00435 0.00270
C1B 1 0.055128 0.538643 0.121134 11.00000 0.04762 0.03825 =
0.03413 0.01022 0.00106 0.00319
C2 1 0.506557 0.696916 0.295974 11.00000 0.06202 0.07280 =
0.05815 0.01403 0.01340 0.01386
AFIX 43
H2 2 0.619772 0.668386 0.273219 11.00000 -1.20000
AFIX 0
C2A 1 0.367157 0.876385 0.952112 11.00000 0.05018 0.04203 =
0.06121 0.01664 0.01183 0.00047
AFIX 43
H2A 2 0.254143 0.870642 0.915339 11.00000 -1.20000
AFIX 0
C2B 1 -0.125585 0.579644 0.122536 11.00000 0.04989 0.05784 =
0.04783 0.01627 0.00669 0.01069
AFIX 43
H2B 2 -0.231964 0.556153 0.141242 11.00000 -1.20000
AFIX 0
C3 1 0.432319 0.771670 0.274732 11.00000 0.07195 0.07263 =
0.05747 0.02587 0.01814 0.00194
AFIX 43
H3 2 0.494006 0.793949 0.236581 11.00000 -1.20000
AFIX 0
C3A 1 0.363612 0.882570 1.039087 11.00000 0.07296 0.04536 =
0.07343 0.02432 0.03066 0.00614
AFIX 43
H3A 2 0.244233 0.880536 1.061111 11.00000 -1.20000
AFIX 0
C3B 1 -0.138650 0.657495 0.094522 11.00000 0.06988 0.05877 =
0.05747 0.01856 0.00413 0.02578
AFIX 43
H3B 2 -0.256988 0.687391 0.094711 11.00000 -1.20000
AFIX 0
C4 1 0.262834 0.815089 0.310370 11.00000 0.06293 0.05213 =
0.04730 0.02195 0.00584 -0.00003
C4A 1 0.531489 0.891637 1.093903 11.00000 0.10047 0.04666 =
0.05292 0.02382 0.02235 0.01053
AFIX 43
H4A 2 0.521670 0.895669 1.151636 11.00000 -1.20000
AFIX 0
C4B 1 0.019884 0.692167 0.066167 11.00000 0.08884 0.04736 =
0.05379 0.02053 0.00140 0.01223
AFIX 43
H4B 2 0.004782 0.744855 0.048179 11.00000 -1.20000
AFIX 0
C5 1 0.175498 0.895226 0.293614 11.00000 0.08894 0.06443 =
0.06960 0.04291 0.01427 0.00388
AFIX 43
H5 2 0.230319 0.919649 0.255192 11.00000 -1.20000
AFIX 0
C5A 1 0.713452 0.894879 1.065354 11.00000 0.07951 0.04461 =
0.04593 0.01811 0.00011 0.00995
AFIX 43
H5A 2 0.826852 0.901560 1.102091 11.00000 -1.20000
AFIX 0
C5B 1 0.199559 0.650804 0.063834 11.00000 0.07201 0.04496 =
0.05416 0.02058 0.00499 -0.00396
AFIX 43
H5B 2 0.305907 0.673314 0.044289 11.00000 -1.20000
AFIX 0
C6 1 0.017180 0.935848 0.331775 11.00000 0.08305 0.05659 =
0.07892 0.04419 0.00644 0.01139
AFIX 43
H6 2 -0.034647 0.988298 0.320036 11.00000 -1.20000
AFIX 0
C6A 1 0.715726 0.887549 0.978757 11.00000 0.05029 0.03824 =
0.04382 0.01306 0.00204 0.00272
C6B 1 0.209896 0.574080 0.092437 11.00000 0.04884 0.03961 =
0.04117 0.01152 0.00032 0.00071
C7 1 -0.073557 0.899677 0.390443 11.00000 0.06220 0.04508 =
0.05775 0.02266 0.00017 0.00729
C7A 1 0.807237 0.881534 0.849430 11.00000 0.03791 0.04287 =
0.04615 0.01366 -0.00185 -0.00069
C7B 1 0.310758 0.446679 0.123177 11.00000 0.04664 0.04303 =
0.04773 0.01506 0.00035 -0.00133
C8 1 -0.236405 0.940770 0.433717 11.00000 0.07086 0.05525 =
0.08607 0.03060 0.00866 0.02298
AFIX 43
H8 2 -0.291333 0.994427 0.425374 11.00000 -1.20000
AFIX 0
C8A 1 0.487898 0.872621 0.765378 11.00000 0.04221 0.04007 =
0.04348 0.01424 -0.00535 0.00092
AFIX 23
H8AA 2 0.551563 0.907883 0.734519 11.00000 -1.20000
H8AB 2 0.366806 0.903599 0.783206 11.00000 -1.20000
AFIX 0
C8B 1 0.006651 0.392995 0.167222 11.00000 0.05361 0.03987 =
0.04365 0.01015 0.00289 -0.00820
AFIX 23
H8BA 2 0.026357 0.327505 0.128808 11.00000 -1.20000
H8BB 2 -0.129891 0.406184 0.159830 11.00000 -1.20000
AFIX 0
C9 1 -0.313718 0.901248 0.488287 11.00000 0.06422 0.06400 =
0.08126 0.02264 0.01782 0.02279
AFIX 43
H9 2 -0.421087 0.928295 0.517837 11.00000 -1.20000
AFIX 0
C9A 1 0.444546 0.770310 0.703921 11.00000 0.05709 0.04040 =
0.04658 0.01532 -0.01037 -0.00305
AFIX 23
H9AA 2 0.379984 0.735210 0.734669 11.00000 -1.20000
H9AB 2 0.565726 0.739188 0.686507 11.00000 -1.20000
AFIX 0
C9B 1 0.058419 0.401231 0.261682 11.00000 0.07578 0.04126 =
0.04433 0.01618 0.00456 -0.00519
AFIX 23
H9BA 2 -0.018119 0.353486 0.274145 11.00000 -1.20000
H9BB 2 0.194228 0.386427 0.268395 11.00000 -1.20000
AFIX 0
C10 1 -0.231111 0.820058 0.499625 11.00000 0.05853 0.05625 =
0.05695 0.02058 0.01104 0.00619
AFIX 43
H10 2 -0.286786 0.793191 0.536139 11.00000 -1.20000
AFIX 0
C10A 1 0.316630 0.765912 0.622216 11.00000 0.04742 0.04177 =
0.03801 0.01371 -0.00047 0.00086
C10B 1 0.024884 0.499293 0.328307 11.00000 0.07120 0.04208 =
0.03940 0.01572 0.00850 -0.00940
C11 1 0.004116 0.819679 0.406800 11.00000 0.05166 0.03552 =
0.04149 0.01493 -0.00187 0.00130
C12 1 0.176611 0.777505 0.367219 11.00000 0.04925 0.03751 =
0.03912 0.01430 -0.00207 -0.00063
AFIX 6
O2W 4 0.419864 0.521568 0.598060 11.00000 0.07201 0.06177 =
0.10901 0.04290 -0.01719 -0.00811
H2WA 2 0.378693 0.573354 0.592736 11.00000 -1.50000
H2WB 2 0.535657 0.518267 0.583319 11.00000 -1.50000
AFIX 0
HKLF 4
REM I.res in P-1
REM wR2 = 0.1092, GooF = S = 1.044, Restrained GooF = 1.044 for all data
REM R1 = 0.0386 for 5486 Fo > 4sig(Fo) and 0.0445 for all 6306 data
REM 436 parameters refined using 2 restraints
END
WGHT 0.0594 0.2152
REM Highest difference peak 0.344, deepest hole -0.406, 1-sigma level 0.050
Q1 1 0.4639 0.4016 0.1793 11.00000 0.05 0.34
Q2 1 0.1562 0.7004 0.5199 11.00000 0.05 0.29
Q3 1 -0.3274 0.6610 0.4649 11.00000 0.05 0.28
Q4 1 0.1088 0.5419 0.0784 11.00000 0.05 0.28
Q5 1 0.0690 0.5973 0.4849 11.00000 0.05 0.27
Q6 1 0.4439 0.6554 0.4670 11.00000 0.05 0.26
Q7 1 0.0163 0.5202 0.3984 11.00000 0.05 0.26
Q8 1 0.0643 0.7226 0.4603 11.00000 0.05 0.24
Q9 1 -0.0208 0.6193 0.4215 11.00000 0.05 0.23
Q10 1 0.4579 0.8993 0.9391 11.00000 0.05 0.22
;
_shelx_res_checksum 6225
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 0.06762(4) 0.65940(2) 0.47043(2) 0.04569(11) Uani d 1 . .
S S1A 0.95185(9) 0.88039(6) 0.77354(4) 0.06117(17) Uani d 1 . .
S S1B 0.45542(10) 0.36073(5) 0.12867(5) 0.06746(19) Uani d 1 . .
O O1A 0.8755(2) 0.88855(12) 0.93312(10) 0.0491(4) Uani d 1 . .
O O1B 0.3695(2) 0.51840(12) 0.09501(11) 0.0511(4) Uani d 1 . .
O O1W -0.1818(3) 0.62099(14) 0.52147(13) 0.0633(5) Uani d 1 . .
H H1WA -0.268(4) 0.591(2) 0.4804(16) 0.085(11) Uiso d 1 . .
H H1WB -0.143(5) 0.589(2) 0.5539(19) 0.084(11) Uiso d 1 . .
O O2A 0.2398(2) 0.68238(11) 0.57848(10) 0.0523(4) Uani d 1 . .
O O2B 0.1181(3) 0.51751(12) 0.40405(10) 0.0657(5) Uani d 1 . .
O O3A 0.2952(3) 0.83758(12) 0.60212(12) 0.0635(5) Uani d 1 . .
O O3B -0.0825(3) 0.55723(13) 0.31048(11) 0.0605(4) Uani d 1 . .
N N1 0.2497(3) 0.70306(13) 0.38743(11) 0.0448(4) Uani d 1 . .
N N1A 0.6125(2) 0.87668(12) 0.84374(11) 0.0394(4) Uani d 1 . .
N N1B 0.1228(2) 0.45948(12) 0.14092(11) 0.0404(4) Uani d 1 . .
N N2 -0.0759(3) 0.77999(12) 0.46006(11) 0.0444(4) Uani d 1 . .
C C1 0.4102(4) 0.66383(18) 0.35236(16) 0.0570(6) Uani d 1 . .
H H1 0.460365 0.612170 0.365960 0.068 Uiso calc 1 . .
C C1A 0.5493(3) 0.87933(14) 0.92400(13) 0.0399(4) Uani d 1 . .
C C1B 0.0551(3) 0.53864(14) 0.12113(12) 0.0408(4) Uani d 1 . .
C C2 0.5066(4) 0.6969(2) 0.29597(18) 0.0663(7) Uani d 1 . .
H H2 0.619772 0.668386 0.273219 0.080 Uiso calc 1 . .
C C2A 0.3672(4) 0.87639(16) 0.95211(16) 0.0512(5) Uani d 1 . .
H H2A 0.254143 0.870642 0.915339 0.061 Uiso calc 1 . .
C C2B -0.1256(4) 0.57964(18) 0.12254(15) 0.0523(5) Uani d 1 . .
H H2B -0.231964 0.556153 0.141242 0.063 Uiso calc 1 . .
C C3 0.4323(4) 0.7717(2) 0.27473(18) 0.0658(7) Uani d 1 . .
H H3 0.494006 0.793949 0.236581 0.079 Uiso calc 1 . .
C C3A 0.3636(4) 0.88257(17) 1.03909(18) 0.0616(7) Uani d 1 . .
H H3A 0.244233 0.880536 1.061111 0.074 Uiso calc 1 . .
C C3B -0.1386(4) 0.65749(19) 0.09452(17) 0.0626(7) Uani d 1 . .
H H3B -0.256988 0.687391 0.094711 0.075 Uiso calc 1 . .
C C4 0.2628(4) 0.81509(17) 0.31037(15) 0.0529(5) Uani d 1 . .
C C4A 0.5315(5) 0.89164(18) 1.09390(17) 0.0641(7) Uani d 1 . .
H H4A 0.521670 0.895669 1.151636 0.077 Uiso calc 1 . .
C C4B 0.0199(4) 0.69217(19) 0.06617(17) 0.0629(7) Uani d 1 . .
H H4B 0.004782 0.744855 0.048179 0.075 Uiso calc 1 . .
C C5 0.1755(5) 0.8952(2) 0.29361(19) 0.0687(7) Uani d 1 . .
H H5 0.230319 0.919649 0.255192 0.082 Uiso calc 1 . .
C C5A 0.7135(4) 0.89488(17) 1.06535(15) 0.0564(6) Uani d 1 . .
H H5A 0.826852 0.901560 1.102091 0.068 Uiso calc 1 . .
C C5B 0.1996(4) 0.65080(17) 0.06383(16) 0.0562(6) Uani d 1 . .
H H5B 0.305907 0.673314 0.044289 0.067 Uiso calc 1 . .
C C6 0.0172(5) 0.9358(2) 0.33178(19) 0.0674(7) Uani d 1 . .
H H6 -0.034647 0.988298 0.320036 0.081 Uiso calc 1 . .
C C6A 0.7157(3) 0.88755(15) 0.97876(14) 0.0446(4) Uani d 1 . .
C C6B 0.2099(3) 0.57408(15) 0.09244(14) 0.0441(4) Uani d 1 . .
C C7 -0.0736(4) 0.89968(17) 0.39044(17) 0.0541(5) Uani d 1 . .
C C7A 0.8072(3) 0.88153(15) 0.84943(14) 0.0432(4) Uani d 1 . .
C C7B 0.3108(3) 0.44668(16) 0.12318(14) 0.0463(5) Uani d 1 . .
C C8 -0.2364(4) 0.9408(2) 0.4337(2) 0.0691(7) Uani d 1 . .
H H8 -0.291333 0.994427 0.425374 0.083 Uiso calc 1 . .
C C8A 0.4879(3) 0.87262(15) 0.76538(13) 0.0426(4) Uani d 1 . .
H H8AA 0.551563 0.907883 0.734519 0.051 Uiso calc 1 . .
H H8AB 0.366806 0.903599 0.783206 0.051 Uiso calc 1 . .
C C8B 0.0067(3) 0.39299(15) 0.16722(14) 0.0470(5) Uani d 1 . .
H H8BA 0.026357 0.327505 0.128808 0.056 Uiso calc 1 . .
H H8BB -0.129891 0.406184 0.159830 0.056 Uiso calc 1 . .
C C9 -0.3137(4) 0.9012(2) 0.4883(2) 0.0700(7) Uani d 1 . .
H H9 -0.421087 0.928295 0.517837 0.084 Uiso calc 1 . .
C C9A 0.4445(3) 0.77031(15) 0.70392(14) 0.0489(5) Uani d 1 . .
H H9AA 0.379984 0.735210 0.734669 0.059 Uiso calc 1 . .
H H9AB 0.565726 0.739188 0.686507 0.059 Uiso calc 1 . .
C C9B 0.0584(4) 0.40123(16) 0.26168(14) 0.0535(6) Uani d 1 . .
H H9BA -0.018119 0.353486 0.274145 0.064 Uiso calc 1 . .
H H9BB 0.194228 0.386427 0.268395 0.064 Uiso calc 1 . .
C C10 -0.2311(4) 0.82006(19) 0.49962(17) 0.0567(6) Uani d 1 . .
H H10 -0.286786 0.793191 0.536139 0.068 Uiso calc 1 . .
C C10A 0.3166(3) 0.76591(15) 0.62222(13) 0.0427(4) Uani d 1 . .
C C10B 0.0249(4) 0.49929(16) 0.32831(14) 0.0503(5) Uani d 1 . .
C C11 0.0041(3) 0.81968(14) 0.40680(13) 0.0429(4) Uani d 1 . .
C C12 0.1766(3) 0.77751(14) 0.36722(13) 0.0421(4) Uani d 1 . .
O O2W 0.4199(3) 0.52157(16) 0.59806(17) 0.0789(6) Uani d 1 . .
H H2WA 0.378693 0.573354 0.592736 0.118 Uiso d 1 . .
H H2WB 0.535657 0.518267 0.583319 0.118 Uiso d 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 0.0585(2) 0.03806(16) 0.04177(17) -0.00106(12) -0.00615(12) 0.01790(12)
S1A 0.0439(3) 0.0827(4) 0.0627(4) -0.0012(3) 0.0104(3) 0.0316(3)
S1B 0.0560(4) 0.0598(4) 0.0937(5) 0.0164(3) 0.0080(3) 0.0354(3)
O1A 0.0407(8) 0.0570(9) 0.0473(8) 0.0028(7) -0.0037(6) 0.0174(7)
O1B 0.0435(8) 0.0511(9) 0.0630(10) 0.0006(7) 0.0058(7) 0.0252(7)
O1W 0.0723(12) 0.0603(11) 0.0643(11) -0.0140(9) -0.0059(9) 0.0332(9)
O2A 0.0672(10) 0.0419(8) 0.0450(8) -0.0058(7) -0.0153(7) 0.0160(6)
O2B 0.1151(16) 0.0402(8) 0.0407(8) -0.0109(9) -0.0088(9) 0.0163(7)
O3A 0.0870(13) 0.0469(9) 0.0585(10) -0.0056(8) -0.0189(9) 0.0262(8)
O3B 0.0701(11) 0.0571(10) 0.0522(9) 0.0103(8) 0.0114(8) 0.0153(8)
N1 0.0525(10) 0.0400(9) 0.0419(9) 0.0061(8) -0.0011(7) 0.0155(7)
N1A 0.0375(8) 0.0395(8) 0.0386(8) -0.0007(7) 0.0001(6) 0.0113(7)
N1B 0.0430(9) 0.0391(8) 0.0390(8) -0.0001(7) 0.0035(7) 0.0137(7)
N2 0.0507(10) 0.0397(9) 0.0436(9) 0.0018(7) 0.0007(7) 0.0163(7)
C1 0.0594(14) 0.0517(13) 0.0561(13) 0.0126(11) -0.0004(11) 0.0156(11)
C1A 0.0443(11) 0.0313(9) 0.0432(10) 0.0027(8) 0.0043(8) 0.0116(7)
C1B 0.0476(11) 0.0382(10) 0.0341(9) 0.0032(8) 0.0011(8) 0.0102(7)
C2 0.0620(16) 0.0728(17) 0.0582(15) 0.0139(13) 0.0134(12) 0.0140(13)
C2A 0.0502(12) 0.0420(11) 0.0612(13) 0.0005(9) 0.0118(10) 0.0166(10)
C2B 0.0499(12) 0.0578(13) 0.0478(12) 0.0107(10) 0.0067(9) 0.0163(10)
C3 0.0719(17) 0.0726(17) 0.0575(15) 0.0019(14) 0.0181(13) 0.0259(13)
C3A 0.0730(17) 0.0454(12) 0.0734(16) 0.0061(11) 0.0307(14) 0.0243(11)
C3B 0.0699(17) 0.0588(14) 0.0575(14) 0.0258(13) 0.0041(12) 0.0186(11)
C4 0.0629(14) 0.0521(13) 0.0473(12) 0.0000(11) 0.0058(10) 0.0219(10)
C4A 0.100(2) 0.0467(13) 0.0529(13) 0.0105(13) 0.0224(14) 0.0238(11)
C4B 0.089(2) 0.0474(12) 0.0538(14) 0.0122(13) 0.0014(13) 0.0205(11)
C5 0.089(2) 0.0644(16) 0.0696(17) 0.0039(14) 0.0143(15) 0.0429(14)
C5A 0.0795(17) 0.0446(12) 0.0459(12) 0.0100(11) 0.0001(11) 0.0181(9)
C5B 0.0720(16) 0.0450(12) 0.0542(13) -0.0040(11) 0.0050(11) 0.0206(10)
C6 0.0830(19) 0.0566(15) 0.0789(18) 0.0114(13) 0.0064(15) 0.0442(14)
C6A 0.0503(12) 0.0382(10) 0.0438(11) 0.0027(8) 0.0020(9) 0.0131(8)
C6B 0.0488(12) 0.0396(10) 0.0412(10) 0.0007(9) 0.0003(8) 0.0115(8)
C7 0.0622(14) 0.0451(11) 0.0577(13) 0.0073(10) 0.0002(11) 0.0227(10)
C7A 0.0379(10) 0.0429(10) 0.0461(11) -0.0007(8) -0.0018(8) 0.0137(8)
C7B 0.0466(11) 0.0430(11) 0.0477(11) -0.0013(9) 0.0004(9) 0.0151(9)
C8 0.0709(17) 0.0552(15) 0.086(2) 0.0230(13) 0.0087(14) 0.0306(14)
C8A 0.0422(11) 0.0401(10) 0.0435(10) 0.0009(8) -0.0053(8) 0.0142(8)
C8B 0.0536(12) 0.0399(10) 0.0437(11) -0.0082(9) 0.0029(9) 0.0101(8)
C9 0.0642(16) 0.0640(16) 0.0813(19) 0.0228(13) 0.0178(14) 0.0226(14)
C9A 0.0571(13) 0.0404(11) 0.0466(11) -0.0030(9) -0.0104(9) 0.0153(9)
C9B 0.0758(16) 0.0413(11) 0.0443(11) -0.0052(11) 0.0046(10) 0.0162(9)
C10 0.0585(14) 0.0563(14) 0.0569(13) 0.0062(11) 0.0110(11) 0.0206(11)
C10A 0.0474(11) 0.0418(10) 0.0380(10) 0.0009(8) -0.0005(8) 0.0137(8)
C10B 0.0712(15) 0.0421(11) 0.0394(11) -0.0094(10) 0.0085(10) 0.0157(9)
C11 0.0517(12) 0.0355(9) 0.0415(10) 0.0013(8) -0.0019(8) 0.0149(8)
C12 0.0492(11) 0.0375(10) 0.0391(10) -0.0006(8) -0.0021(8) 0.0143(8)
O2W 0.0720(13) 0.0618(12) 0.1090(17) -0.0081(10) -0.0172(12) 0.0429(12)
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
O1W Zn1 N1 . . 161.44(7) ?
O2A Zn1 O1W . . 94.89(7) ?
O2A Zn1 O2B . . 100.29(7) ?
O2A Zn1 N1 . . 102.93(7) ?
O2A Zn1 N2 . . 115.84(7) ?
O2B Zn1 O1W . . 91.01(8) ?
O2B Zn1 N1 . . 90.88(7) ?
O2B Zn1 N2 . . 143.68(7) ?
N2 Zn1 O1W . . 89.57(8) ?
N2 Zn1 N1 . . 78.10(7) ?
C7A O1A C6A . . 107.32(16) ?
C7B O1B C6B . . 107.20(17) ?
Zn1 O1W H1WA . . 112(2) ?
Zn1 O1W H1WB . . 107(2) ?
H1WA O1W H1WB . . 113(3) ?
C10A O2A Zn1 . . 121.33(14) ?
C10B O2B Zn1 . . 104.12(15) ?
C1 N1 Zn1 . . 129.16(16) ?
C1 N1 C12 . . 118.5(2) ?
C12 N1 Zn1 . . 112.20(14) ?
C1A N1A C8A . . 126.06(17) ?
C7A N1A C1A . . 109.79(17) ?
C7A N1A C8A . . 124.12(18) ?
C1B N1B C8B . . 126.43(18) ?
C7B N1B C1B . . 109.11(17) ?
C7B N1B C8B . . 124.12(18) ?
C10 N2 Zn1 . . 127.26(16) ?
C10 N2 C11 . . 118.4(2) ?
C11 N2 Zn1 . . 114.32(14) ?
N1 C1 H1 . . 118.6 ?
N1 C1 C2 . . 122.7(2) ?
C2 C1 H1 . . 118.6 ?
C2A C1A N1A . . 132.7(2) ?
C6A C1A N1A . . 105.45(18) ?
C6A C1A C2A . . 121.8(2) ?
C2B C1B N1B . . 133.0(2) ?
C6B C1B N1B . . 106.08(18) ?
C6B C1B C2B . . 120.8(2) ?
C1 C2 H2 . . 120.5 ?
C3 C2 C1 . . 119.0(2) ?
C3 C2 H2 . . 120.5 ?
C1A C2A H2A . . 122.2 ?
C1A C2A C3A . . 115.6(2) ?
C3A C2A H2A . . 122.2 ?
C1B C2B H2B . . 121.9 ?
C3B C2B C1B . . 116.2(2) ?
C3B C2B H2B . . 121.9 ?
C2 C3 H3 . . 120.0 ?
C2 C3 C4 . . 120.1(2) ?
C4 C3 H3 . . 120.0 ?
C2A C3A H3A . . 118.9 ?
C4A C3A C2A . . 122.2(2) ?
C4A C3A H3A . . 118.9 ?
C2B C3B H3B . . 119.1 ?
C2B C3B C4B . . 121.8(2) ?
C4B C3B H3B . . 119.1 ?
C3 C4 C5 . . 124.4(2) ?
C3 C4 C12 . . 117.0(2) ?
C12 C4 C5 . . 118.7(2) ?
C3A C4A H4A . . 119.1 ?
C5A C4A C3A . . 121.9(2) ?
C5A C4A H4A . . 119.1 ?
C3B C4B H4B . . 119.0 ?
C5B C4B C3B . . 122.0(2) ?
C5B C4B H4B . . 119.0 ?
C4 C5 H5 . . 119.1 ?
C6 C5 C4 . . 121.8(2) ?
C6 C5 H5 . . 119.1 ?
C4A C5A H5A . . 122.2 ?
C6A C5A C4A . . 115.5(2) ?
C6A C5A H5A . . 122.2 ?
C4B C5B H5B . . 122.4 ?
C6B C5B C4B . . 115.2(2) ?
C6B C5B H5B . . 122.4 ?
C5 C6 H6 . . 119.5 ?
C5 C6 C7 . . 121.0(2) ?
C7 C6 H6 . . 119.5 ?
C1A C6A O1A . . 109.13(18) ?
C1A C6A C5A . . 123.0(2) ?
C5A C6A O1A . . 127.9(2) ?
C1B C6B O1B . . 108.95(18) ?
C5B C6B O1B . . 127.2(2) ?
C5B C6B C1B . . 123.8(2) ?
C8 C7 C6 . . 123.3(2) ?
C8 C7 C11 . . 117.6(2) ?
C11 C7 C6 . . 119.1(2) ?
O1A C7A S1A . . 122.84(15) ?
N1A C7A S1A . . 128.85(16) ?
N1A C7A O1A . . 108.30(18) ?
O1B C7B S1B . . 122.14(17) ?
N1B C7B S1B . . 129.23(17) ?
N1B C7B O1B . . 108.60(18) ?
C7 C8 H8 . . 120.3 ?
C9 C8 C7 . . 119.3(2) ?
C9 C8 H8 . . 120.3 ?
N1A C8A H8AA . . 109.2 ?
N1A C8A H8AB . . 109.2 ?
N1A C8A C9A . . 111.89(17) ?
H8AA C8A H8AB . . 107.9 ?
C9A C8A H8AA . . 109.2 ?
C9A C8A H8AB . . 109.2 ?
N1B C8B H8BA . . 109.1 ?
N1B C8B H8BB . . 109.1 ?
N1B C8B C9B . . 112.67(18) ?
H8BA C8B H8BB . . 107.8 ?
C9B C8B H8BA . . 109.1 ?
C9B C8B H8BB . . 109.1 ?
C8 C9 H9 . . 120.1 ?
C8 C9 C10 . . 119.8(3) ?
C10 C9 H9 . . 120.1 ?
C8A C9A H9AA . . 109.2 ?
C8A C9A H9AB . . 109.2 ?
C8A C9A C10A . . 112.01(18) ?
H9AA C9A H9AB . . 107.9 ?
C10A C9A H9AA . . 109.2 ?
C10A C9A H9AB . . 109.2 ?
C8B C9B H9BA . . 108.8 ?
C8B C9B H9BB . . 108.8 ?
H9BA C9B H9BB . . 107.6 ?
C10B C9B C8B . . 114.0(2) ?
C10B C9B H9BA . . 108.8 ?
C10B C9B H9BB . . 108.8 ?
N2 C10 C9 . . 122.2(2) ?
N2 C10 H10 . . 118.9 ?
C9 C10 H10 . . 118.9 ?
O2A C10A C9A . . 114.07(18) ?
O3A C10A O2A . . 125.2(2) ?
O3A C10A C9A . . 120.73(19) ?
O2B C10B C9B . . 114.9(2) ?
O3B C10B O2B . . 123.0(2) ?
O3B C10B C9B . . 122.1(2) ?
N2 C11 C7 . . 122.6(2) ?
N2 C11 C12 . . 117.59(18) ?
C7 C11 C12 . . 119.8(2) ?
N1 C12 C4 . . 122.7(2) ?
N1 C12 C11 . . 117.61(19) ?
C4 C12 C11 . . 119.7(2) ?
H2WA O2W H2WB . . 104.5 ?
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 O1W . 2.133(2) ?
Zn1 O2A . 1.9682(15) ?
Zn1 O2B . 2.0457(17) ?
Zn1 N1 . 2.1729(19) ?
Zn1 N2 . 2.0982(18) ?
S1A C7A . 1.647(2) ?
S1B C7B . 1.644(2) ?
O1A C6A . 1.382(3) ?
O1A C7A . 1.375(3) ?
O1B C6B . 1.385(3) ?
O1B C7B . 1.372(3) ?
O1W H1WA . 0.854(10) ?
O1W H1WB . 0.853(10) ?
O2A C10A . 1.282(3) ?
O2B C10B . 1.285(3) ?
O3A C10A . 1.224(3) ?
O3B C10B . 1.231(3) ?
N1 C1 . 1.328(3) ?
N1 C12 . 1.347(3) ?
N1A C1A . 1.400(3) ?
N1A C7A . 1.341(3) ?
N1A C8A . 1.465(2) ?
N1B C1B . 1.395(3) ?
N1B C7B . 1.351(3) ?
N1B C8B . 1.468(3) ?
N2 C10 . 1.327(3) ?
N2 C11 . 1.358(3) ?
C1 H1 . 0.9300 ?
C1 C2 . 1.395(4) ?
C1A C2A . 1.379(3) ?
C1A C6A . 1.376(3) ?
C1B C2B . 1.387(3) ?
C1B C6B . 1.375(3) ?
C2 H2 . 0.9300 ?
C2 C3 . 1.362(4) ?
C2A H2A . 0.9300 ?
C2A C3A . 1.391(4) ?
C2B H2B . 0.9300 ?
C2B C3B . 1.384(4) ?
C3 H3 . 0.9300 ?
C3 C4 . 1.404(4) ?
C3A H3A . 0.9300 ?
C3A C4A . 1.382(4) ?
C3B H3B . 0.9300 ?
C3B C4B . 1.388(4) ?
C4 C5 . 1.434(4) ?
C4 C12 . 1.406(3) ?
C4A H4A . 0.9300 ?
C4A C5A . 1.381(4) ?
C4B H4B . 0.9300 ?
C4B C5B . 1.382(4) ?
C5 H5 . 0.9300 ?
C5 C6 . 1.339(4) ?
C5A H5A . 0.9300 ?
C5A C6A . 1.379(3) ?
C5B H5B . 0.9300 ?
C5B C6B . 1.374(3) ?
C6 H6 . 0.9300 ?
C6 C7 . 1.433(4) ?
C7 C8 . 1.400(4) ?
C7 C11 . 1.403(3) ?
C8 H8 . 0.9300 ?
C8 C9 . 1.365(4) ?
C8A H8AA . 0.9700 ?
C8A H8AB . 0.9700 ?
C8A C9A . 1.510(3) ?
C8B H8BA . 0.9700 ?
C8B H8BB . 0.9700 ?
C8B C9B . 1.515(3) ?
C9 H9 . 0.9300 ?
C9 C10 . 1.397(4) ?
C9A H9AA . 0.9700 ?
C9A H9AB . 0.9700 ?
C9A C10A . 1.520(3) ?
C9B H9BA . 0.9700 ?
C9B H9BB . 0.9700 ?
C9B C10B . 1.510(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.438(3) ?
O2W H2WA . 0.8499 ?
O2W H2WB . 0.8500 ?
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
O1W H1WA O2W 2_566 0.85(3) 1.95(3) 2.749(3) 155(3) yes
O1W H1WB O2B 2_566 0.86(3) 1.94(3) 2.751(3) 159(3) yes
O2W H2WA O2A . 0.85 1.96 2.797(3) 170 yes
O2W H2WB O2B 2_666 0.85 2.46 3.245(3) 154 yes
C1 H1 O2W 2_666 0.93 2.39 3.319(4) 178 yes
C8A H8AB S1A 1_455 0.97 2.87 3.716(2) 146 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 O2A C10A O3A . . . . -1.1(3) ?
Zn1 O2A C10A C9A . . . . 179.76(15) ?
Zn1 O2B C10B O3B . . . . -6.5(3) ?
Zn1 O2B C10B C9B . . . . 172.80(16) ?
Zn1 N1 C1 C2 . . . . 176.36(19) ?
Zn1 N1 C12 C4 . . . . -176.40(17) ?
Zn1 N1 C12 C11 . . . . 4.1(2) ?
Zn1 N2 C10 C9 . . . . 179.4(2) ?
Zn1 N2 C11 C7 . . . . 178.84(17) ?
Zn1 N2 C11 C12 . . . . -1.9(2) ?
N1 C1 C2 C3 . . . . -0.9(4) ?
N1A C1A C2A C3A . . . . -178.9(2) ?
N1A C1A C6A O1A . . . . -0.8(2) ?
N1A C1A C6A C5A . . . . 178.3(2) ?
N1A C8A C9A C10A . . . . -179.54(18) ?
N1B C1B C2B C3B . . . . -177.5(2) ?
N1B C1B C6B O1B . . . . -0.4(2) ?
N1B C1B C6B C5B . . . . 177.8(2) ?
N1B C8B C9B C10B . . . . 61.4(3) ?
N2 C11 C12 N1 . . . . -1.6(3) ?
N2 C11 C12 C4 . . . . 178.91(19) ?
C1 N1 C12 C4 . . . . 0.2(3) ?
C1 N1 C12 C11 . . . . -179.2(2) ?
C1 C2 C3 C4 . . . . 0.9(4) ?
C1A N1A C7A S1A . . . . 179.61(17) ?
C1A N1A C7A O1A . . . . -0.7(2) ?
C1A N1A C8A C9A . . . . -92.4(2) ?
C1A C2A C3A C4A . . . . 0.4(3) ?
C1B N1B C7B S1B . . . . -175.82(17) ?
C1B N1B C7B O1B . . . . 2.1(2) ?
C1B N1B C8B C9B . . . . -112.2(2) ?
C1B C2B C3B C4B . . . . 0.4(4) ?
C2 C3 C4 C5 . . . . 178.7(3) ?
C2 C3 C4 C12 . . . . -0.3(4) ?
C2A C1A C6A O1A . . . . 179.91(19) ?
C2A C1A C6A C5A . . . . -1.0(3) ?
C2A C3A C4A C5A . . . . -0.2(4) ?
C2B C1B C6B O1B . . . . -178.00(19) ?
C2B C1B C6B C5B . . . . 0.2(3) ?
C2B C3B C4B C5B . . . . 0.3(4) ?
C3 C4 C5 C6 . . . . -177.7(3) ?
C3 C4 C12 N1 . . . . -0.3(3) ?
C3 C4 C12 C11 . . . . 179.2(2) ?
C3A C4A C5A C6A . . . . -0.6(4) ?
C3B C4B C5B C6B . . . . -0.7(4) ?
C4 C5 C6 C7 . . . . -0.9(5) ?
C4A C5A C6A O1A . . . . -179.9(2) ?
C4A C5A C6A C1A . . . . 1.2(3) ?
C4B C5B C6B O1B . . . . 178.3(2) ?
C4B C5B C6B C1B . . . . 0.5(3) ?
C5 C4 C12 N1 . . . . -179.3(2) ?
C5 C4 C12 C11 . . . . 0.1(3) ?
C5 C6 C7 C8 . . . . 178.4(3) ?
C5 C6 C7 C11 . . . . -0.9(4) ?
C6 C7 C8 C9 . . . . 179.8(3) ?
C6 C7 C11 N2 . . . . -178.6(2) ?
C6 C7 C11 C12 . . . . 2.2(4) ?
C6A O1A C7A S1A . . . . 179.91(16) ?
C6A O1A C7A N1A . . . . 0.2(2) ?
C6A C1A C2A C3A . . . . 0.2(3) ?
C6B O1B C7B S1B . . . . 175.81(16) ?
C6B O1B C7B N1B . . . . -2.3(2) ?
C6B C1B C2B C3B . . . . -0.6(3) ?
C7 C8 C9 C10 . . . . -0.6(5) ?
C7 C11 C12 N1 . . . . 177.62(19) ?
C7 C11 C12 C4 . . . . -1.8(3) ?
C7A O1A C6A C1A . . . . 0.4(2) ?
C7A O1A C6A C5A . . . . -178.6(2) ?
C7A N1A C1A C2A . . . . -179.9(2) ?
C7A N1A C1A C6A . . . . 0.9(2) ?
C7A N1A C8A C9A . . . . 89.8(2) ?
C7B O1B C6B C1B . . . . 1.7(2) ?
C7B O1B C6B C5B . . . . -176.5(2) ?
C7B N1B C1B C2B . . . . 176.1(2) ?
C7B N1B C1B C6B . . . . -1.1(2) ?
C7B N1B C8B C9B . . . . 75.1(3) ?
C8 C7 C11 N2 . . . . 2.1(4) ?
C8 C7 C11 C12 . . . . -177.1(2) ?
C8 C9 C10 N2 . . . . 1.2(5) ?
C8A N1A C1A C2A . . . . 2.1(3) ?
C8A N1A C1A C6A . . . . -177.11(18) ?
C8A N1A C7A S1A . . . . -2.3(3) ?
C8A N1A C7A O1A . . . . 177.39(17) ?
C8A C9A C10A O2A . . . . -164.8(2) ?
C8A C9A C10A O3A . . . . 16.0(3) ?
C8B N1B C1B C2B . . . . 2.6(3) ?
C8B N1B C1B C6B . . . . -174.67(18) ?
C8B N1B C7B S1B . . . . -2.1(3) ?
C8B N1B C7B O1B . . . . 175.90(17) ?
C8B C9B C10B O2B . . . . -160.3(2) ?
C8B C9B C10B O3B . . . . 19.1(3) ?
C10 N2 C11 C7 . . . . -1.6(3) ?
C10 N2 C11 C12 . . . . 177.6(2) ?
C11 N2 C10 C9 . . . . -0.1(4) ?
C11 C7 C8 C9 . . . . -0.9(4) ?
C12 N1 C1 C2 . . . . 0.4(4) ?
C12 C4 C5 C6 . . . . 1.2(4) ?