#------------------------------------------------------------------------------
#$Date: 2019-08-09 06:58:48 +0300 (Fri, 09 Aug 2019) $
#$Revision: 217478 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021742.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_2021742
loop_
_publ_author_name
'Zhang, Jun'
'Ma, Xiaofan'
'Kong, Weili'
'Xie, Fazhi'
'Yuan, Shizhen'
'Song, Xiaojie'
'Lu, Zhansheng'
'Xuan, Xiaopeng'
_publ_section_title
;
A sulfur coordination polymer with wide bandgap semiconductivity formed
from zinc(II) and 5-methylsulfanyl-1,3,4-thiadiazole-2-thione
;
_journal_coeditor_code JX3043
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619010945
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Zn (C3 H3 N2 S3)2]'
_chemical_formula_moiety 'C6 H6 N4 S6 Zn'
_chemical_formula_sum 'C6 H6 N4 S6 Zn'
_chemical_formula_weight 391.96
_chemical_name_systematic
catena-Poly[zinc(II)-bis[\m~2~-5-(methylsulfanyl)-2-sulfanylidene-2,3-dihydro-1,3,4-thiadiazol-3-ido-\k^2^N^3^:S]]
_space_group_crystal_system tetragonal
_space_group_IT_number 82
_space_group_name_Hall 'I -4'
_space_group_name_H-M_alt 'I -4'
_symmetry_space_group_name_Hall 'I -4'
_symmetry_space_group_name_H-M 'I -4'
_atom_sites_solution_hydrogens mixed
_audit_creation_method SHELXL-2016/6
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 8
_cell_length_a 18.1367(12)
_cell_length_b 18.1367(12)
_cell_length_c 8.7103(9)
_cell_measurement_reflns_used 3909
_cell_measurement_temperature 296(2)
_cell_measurement_theta_max 25.823
_cell_measurement_theta_min 2.543
_cell_volume 2865.2(4)
_computing_cell_refinement
;
APEX3 (Bruker, 2014)
;
_computing_data_collection
;
APEX3 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2000)
;
_computing_publication_material
;
SHELXTL (Bruker, 2000)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type 'Bruker SMART APEX CCD'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0320
_diffrn_reflns_av_unetI/netI 0.0317
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -23
_diffrn_reflns_limit_k_max 22
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 10
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 10994
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.194
_diffrn_reflns_theta_min 1.588
_exptl_absorpt_coefficient_mu 2.570
_exptl_absorpt_correction_T_max 0.7455
_exptl_absorpt_correction_T_min 0.6237
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour colorless
_exptl_crystal_density_diffrn 1.817
_exptl_crystal_description block
_exptl_crystal_F_000 1568
_exptl_crystal_size_max 0.200
_exptl_crystal_size_mid 0.160
_exptl_crystal_size_min 0.160
_refine_diff_density_max 0.314
_refine_diff_density_min -0.332
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.32(2)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.043
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 155
_refine_ls_number_reflns 2908
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.043
_refine_ls_R_factor_all 0.0399
_refine_ls_R_factor_gt 0.0302
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+1.9481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0597
_refine_ls_wR_factor_ref 0.0638
_reflns_number_gt 2550
_reflns_number_total 2908
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file jx3043sup1.cif
_cod_data_source_block I
_cod_original_cell_volume 2865.2(5)
_cod_database_code 2021742
_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 0.627
_shelx_estimated_absorpt_t_max 0.684
_shelx_hkl_file
;
1 0 0 257.44 6.44
1 0 0 255.90 6.33
2 0 0 13.84 2.30
2 0 0 13.23 2.40
2 0 0 12.99 2.42
3 0 0 59.10 4.97
3 0 0 60.53 4.63
3 0 0 66.99 4.56
4 0 0 1083.84 26.34
4 0 0 1085.02 26.95
4 0 0 1088.42 26.09
5 0 0 47.36 5.15
5 0 0 64.62 6.56
-6 0 0 56.31 6.25
6 0 0 58.29 7.28
7 0 0 21.11 5.75
8 0 0 232.92 14.06
9 0 0 84.81 11.29
9 -1 0 182.90 14.22
8 -1 0 28.31 7.28
7 -1 0 73.25 8.87
6 -1 0 532.43 19.02
-6 1 0 504.04 17.45
5 -1 0 304.00 12.81
5 -1 0 287.55 10.44
-5 1 0 286.12 11.62
4 -1 0 290.84 9.52
4 -1 0 292.97 11.70
-4 1 0 290.90 10.90
3 -1 0 515.57 13.31
3 -1 0 537.30 15.09
-3 1 0 531.03 14.90
2 -1 0 9694.23 192.92
2 -1 0 9999.00 199.86
-2 1 0 9945.18 196.07
1 -1 0 1165.67 24.19
-1 1 0 1128.82 24.58
0 1 0 49.84 1.70
0 1 0 54.16 1.95
1 1 0 240.90 5.76
1 1 0 251.38 5.91
1 1 0 245.75 6.70
2 1 0 781.70 18.04
2 1 0 802.60 19.12
2 1 0 828.50 17.91
3 1 0 758.28 18.64
3 1 0 762.66 18.04
4 1 0 90.92 6.27
4 1 0 104.67 6.58
4 1 0 93.88 6.03
5 1 0 224.68 10.27
5 1 0 218.82 9.46
5 1 0 214.19 9.84
6 1 0 828.93 23.85
6 1 0 817.83 24.24
6 1 0 820.75 22.55
7 1 0 147.86 10.49
8 1 0 56.46 8.31
9 1 0 48.06 9.02
9 -2 0 34.10 8.61
8 -2 0 323.10 17.15
7 -2 0 79.37 9.31
6 -2 0 76.44 8.84
-6 2 0 65.52 7.24
5 -2 0 66.05 7.33
-5 2 0 67.03 6.78
4 -2 0 2115.65 47.51
4 -2 0 2148.55 44.68
-4 2 0 1946.58 46.93
3 -2 0 138.43 7.27
3 -2 0 146.51 5.03
-3 2 0 154.62 7.37
2 -2 0 588.50 15.31
-2 2 0 564.07 15.30
1 -2 0 2433.56 49.42
0 -2 0 1024.96 20.62
0 2 0 992.58 21.61
0 2 0 1019.01 21.71
-1 -2 0 19.03 1.28
1 2 0 22.91 2.45
2 2 0 12.27 2.80
2 2 0 13.95 2.15
2 2 0 11.50 2.05
3 2 0 120.62 6.65
3 2 0 115.64 5.20
4 2 0 870.37 23.03
4 2 0 846.28 20.75
4 2 0 853.34 21.47
5 2 0 17.28 3.63
5 2 0 16.68 3.77
5 2 0 4.70 2.54
6 2 0 132.20 9.31
6 2 0 138.85 9.09
6 2 0 141.56 8.31
7 2 0 6.86 4.39
7 2 0 10.81 4.90
8 2 0 216.78 13.07
9 2 0 19.47 6.98
10 2 0 31.21 8.65
8 -3 0 0.85 5.64
7 -3 0 64.64 8.90
6 -3 0 1006.53 30.28
-6 3 0 1042.18 29.11
5 -3 0 196.35 11.26
-5 3 0 199.26 10.49
4 -3 0 24.33 4.91
-4 3 0 27.68 4.70
3 -3 0 828.65 21.76
-3 3 0 788.01 21.55
2 -3 0 3788.51 77.41
-2 3 0 3772.43 78.56
1 -3 0 809.93 18.71
-1 3 0 791.41 19.41
0 -3 0 867.61 18.17
0 3 0 850.59 19.18
0 3 0 827.34 19.48
-1 -3 0 813.83 16.28
1 3 0 809.96 18.73
1 3 0 810.49 19.55
-2 -3 0 1262.30 26.65
2 3 0 1291.39 30.36
2 3 0 1290.94 27.85
3 3 0 49.59 4.09
3 3 0 59.12 5.48
3 3 0 55.25 4.05
4 3 0 9.84 2.64
4 3 0 8.54 2.61
4 3 0 7.57 3.31
5 3 0 747.55 20.49
5 3 0 777.24 22.77
5 3 0 763.86 19.83
6 3 0 769.17 20.87
6 3 0 737.51 21.99
6 3 0 790.55 23.83
7 3 0 241.09 12.60
7 3 0 245.62 12.43
8 3 0 177.04 11.85
9 3 0 29.17 7.10
8 -4 0 131.25 13.27
7 -4 0 37.18 7.84
6 -4 0 5.60 5.19
-6 4 0 10.04 4.74
5 -4 0 178.67 11.31
-5 4 0 196.72 10.95
4 -4 0 553.45 18.43
-4 4 0 546.96 17.95
3 -4 0 115.13 7.51
-3 4 0 116.98 7.56
2 -4 0 474.48 14.36
-2 4 0 503.25 15.13
1 -4 0 334.67 10.16
-1 4 0 324.04 10.96
-1 4 0 343.35 8.46
0 -4 0 194.59 6.29
0 4 0 216.12 7.98
0 4 0 195.95 6.84
-1 -4 0 471.10 10.40
1 4 0 481.96 13.53
1 4 0 499.73 13.41
-2 -4 0 48.79 2.57
2 4 0 48.53 4.82
-3 -4 0 2.08 1.52
3 4 0 5.88 2.35
3 4 0 -1.45 2.54
4 4 0 1071.70 28.55
4 4 0 1049.46 24.63
4 4 0 1076.89 25.19
5 4 0 940.85 26.50
5 4 0 894.28 22.98
5 4 0 890.49 22.71
6 4 0 43.51 6.78
6 4 0 43.43 5.25
7 4 0 154.81 9.91
7 4 0 162.05 11.17
8 -5 0 -13.09 5.36
7 -5 0 3.02 5.67
6 -5 0 355.99 17.07
-6 5 0 386.66 16.57
5 -5 0 15.42 5.42
-5 5 0 22.31 5.89
4 -5 0 81.01 8.14
-4 5 0 89.05 8.49
3 -5 0 306.55 12.22
-3 5 0 295.59 12.32
2 -5 0 1041.05 26.25
-2 5 0 1096.30 27.42
1 -5 0 101.33 5.55
-1 5 0 87.66 6.41
-1 5 0 97.87 4.27
0 -5 0 265.57 8.11
0 5 0 280.23 9.99
0 5 0 270.76 8.86
-1 -5 0 445.00 10.37
1 5 0 458.42 13.47
1 5 0 460.30 13.46
2 5 0 1417.82 34.76
2 5 0 1496.10 33.22
-3 -5 0 36.35 3.00
3 5 0 36.69 4.92
3 5 0 39.98 4.17
-4 -5 0 607.93 15.93
4 5 0 615.23 16.72
4 5 0 634.43 19.92
5 5 0 50.18 6.70
5 5 0 52.56 5.15
6 5 0 1122.19 27.71
6 5 0 1071.96 31.76
7 5 0 358.70 16.62
8 5 0 1.91 4.79
7 -6 0 3.37 5.79
6 -6 0 -0.89 4.84
-6 6 0 2.27 5.41
5 -6 0 54.95 7.95
-5 6 0 41.90 7.21
4 -6 0 527.71 19.01
-4 6 0 510.77 18.73
3 -6 0 266.14 11.77
-3 6 0 241.20 12.03
2 -6 0 60.33 5.93
-2 6 0 51.84 6.20
1 -6 0 490.09 14.42
-1 6 0 509.30 13.05
-1 6 0 521.85 16.14
0 -6 0 807.73 19.01
0 6 0 796.84 21.38
0 6 0 805.00 20.24
-1 -6 0 756.33 16.58
1 6 0 734.57 19.98
1 6 0 755.80 20.24
2 6 0 24.28 4.39
2 6 0 22.01 4.16
-3 -6 0 871.95 18.25
3 6 0 851.19 24.40
-4 -6 0 3817.38 76.33
4 6 0 3816.27 79.83
4 6 0 3792.81 85.37
-5 -6 0 13.23 2.98
5 6 0 20.17 3.88
5 6 0 18.82 5.10
-6 -6 0 59.88 6.02
6 6 0 50.87 5.69
6 6 0 60.20 8.12
-7 -6 0 241.59 11.74
7 6 0 242.38 14.07
8 6 0 118.36 12.04
9 6 0 71.94 10.18
7 -7 0 13.06 7.14
6 -7 0 251.77 14.91
-6 7 0 227.30 14.10
5 -7 0 53.68 8.22
-5 7 0 76.74 9.47
4 -7 0 208.27 12.34
-4 7 0 209.30 12.83
3 -7 0 10.53 4.43
-3 7 0 -1.51 4.41
2 -7 0 1600.83 37.28
-2 7 0 1512.18 38.55
1 -7 0 119.10 6.84
-1 7 0 113.75 5.68
-1 7 0 114.89 8.25
0 -7 0 778.29 19.08
0 7 0 774.79 20.27
0 7 0 772.81 21.72
-1 -7 0 73.84 3.97
1 7 0 63.63 5.80
1 7 0 62.67 6.43
2 7 0 1609.16 39.91
2 7 0 1698.80 39.15
3 7 0 1129.96 31.01
3 7 0 1187.65 29.12
-4 -7 0 185.74 5.99
4 7 0 178.94 9.09
4 7 0 172.39 10.67
-5 -7 0 375.11 11.39
5 7 0 399.96 16.71
5 7 0 379.28 13.47
6 7 0 355.73 16.72
6 7 0 363.35 13.45
7 7 0 16.90 6.26
8 7 0 51.15 8.76
9 7 0 -2.95 5.46
6 -8 0 119.04 12.27
-6 8 0 131.38 12.54
5 -8 0 35.92 7.47
-5 8 0 27.74 7.31
4 -8 0 762.66 25.02
-4 8 0 768.53 25.54
3 -8 0 136.46 9.58
-3 8 0 115.66 10.21
2 -8 0 348.52 13.75
-2 8 0 359.66 15.42
1 -8 0 645.66 18.10
-1 8 0 599.92 20.06
0 -8 0 1136.03 26.30
0 8 0 1110.04 29.72
0 8 0 1106.42 27.72
-1 -8 0 360.82 10.05
1 8 0 341.62 12.95
1 8 0 360.33 14.03
2 8 0 93.34 7.38
2 8 0 94.54 8.20
3 8 0 -3.63 3.49
3 8 0 1.83 3.53
4 8 0 1532.68 38.11
4 8 0 1645.88 42.06
5 8 0 42.59 7.10
5 8 0 47.97 6.12
6 8 0 205.74 13.40
7 8 0 42.76 7.74
8 8 0 242.89 15.82
9 8 0 11.86 6.93
10 8 0 8.05 7.61
6 -9 0 47.23 9.27
-6 9 0 55.59 9.85
5 -9 0 29.43 7.29
-5 9 0 22.62 7.71
4 -9 0 100.20 10.27
-4 9 0 87.57 10.40
3 -9 0 71.28 8.43
-3 9 0 60.78 8.90
2 -9 0 861.61 24.98
-2 9 0 919.46 27.67
1 -9 0 191.45 9.43
-1 9 0 178.53 11.51
0 -9 0 11.97 3.23
0 9 0 16.47 5.50
0 9 0 11.16 3.57
-1 -9 0 163.70 6.83
1 9 0 176.57 10.93
1 9 0 168.51 9.36
2 9 0 426.75 16.38
2 9 0 412.19 15.75
3 9 0 -0.18 3.89
3 9 0 4.44 4.51
4 9 0 108.94 9.73
5 9 0 32.30 5.78
5 9 0 28.35 6.68
6 9 0 254.52 14.94
7 9 0 145.84 12.38
8 9 0 29.91 8.08
9 9 0 70.63 11.05
10 9 0 13.78 7.68
6 -10 0 5.05 6.85
-6 10 0 23.67 8.90
5 -10 0 84.36 10.73
-5 10 0 57.12 10.09
4 -10 0 199.24 13.06
-4 10 0 218.61 14.61
3 -10 0 19.85 5.77
-3 10 0 7.93 6.26
2 -10 0 102.25 8.79
-2 10 0 97.34 10.48
1 -10 0 31.17 5.26
-1 10 0 33.41 7.22
0 10 0 44.29 7.51
1 10 0 54.80 8.18
1 10 0 66.84 7.08
2 10 0 10.80 5.37
2 10 0 26.31 6.31
3 10 0 261.27 13.50
3 10 0 270.67 13.87
4 10 0 148.72 11.43
4 10 0 156.78 11.05
5 10 0 161.50 12.07
5 10 0 163.79 10.65
6 10 0 107.92 11.76
7 10 0 56.41 9.47
8 10 0 188.39 15.20
9 10 0 14.96 7.47
5 -11 0 57.40 9.58
-5 11 0 44.33 9.77
4 -11 0 1.40 5.20
-4 11 0 -0.89 6.80
3 -11 0 19.43 5.81
-3 11 0 17.08 7.61
-2 11 0 268.69 15.52
-1 11 0 135.44 11.75
0 11 0 8.00 6.18
1 11 0 111.32 10.77
1 11 0 110.23 8.69
2 11 0 554.42 20.00
2 11 0 563.29 21.17
3 11 0 91.74 9.91
3 11 0 104.28 10.21
4 11 0 7.03 5.58
4 11 0 19.14 5.94
5 11 0 9.42 5.77
5 11 0 -3.13 2.98
6 11 0 432.51 20.63
7 11 0 149.61 13.25
8 11 0 189.35 15.53
9 11 0 3.72 6.90
-4 12 0 127.00 14.01
-3 12 0 -3.08 6.73
-2 12 0 113.09 12.31
-1 12 0 27.97 7.87
0 12 0 314.43 16.68
1 12 0 50.03 8.72
2 12 0 124.63 10.46
2 12 0 136.34 12.55
3 12 0 110.45 10.76
3 12 0 98.83 10.62
4 12 0 264.73 15.22
4 12 0 245.55 14.42
5 12 0 -3.06 4.05
5 12 0 -2.99 5.33
6 12 0 8.07 6.81
7 12 0 225.44 16.35
8 12 0 242.51 17.70
-3 13 0 6.08 8.02
-2 13 0 152.83 14.96
-1 13 0 84.09 11.34
0 13 0 -3.86 6.29
1 13 0 5.71 6.70
2 13 0 295.60 14.82
2 13 0 240.17 15.45
3 13 0 62.87 9.72
3 13 0 94.86 10.16
4 13 0 20.94 7.30
4 13 0 20.55 7.09
5 13 0 40.59 8.12
5 13 0 58.42 9.98
6 13 0 428.43 21.79
7 13 0 -3.21 6.27
8 13 0 19.41 8.15
-2 14 0 -4.79 7.72
-1 14 0 14.16 8.18
0 14 0 412.78 21.10
1 14 0 77.23 11.39
2 14 0 54.83 10.09
3 14 0 104.77 11.04
3 14 0 88.15 11.22
4 14 0 223.33 15.14
4 14 0 252.48 15.81
5 14 0 -2.21 5.71
5 14 0 4.25 6.54
6 14 0 21.00 8.55
7 14 0 5.65 7.01
0 15 0 32.75 9.95
1 15 0 1.53 7.73
2 15 0 78.07 11.27
3 15 0 7.09 7.32
4 15 0 74.62 11.38
4 15 0 71.67 10.60
5 15 0 66.14 10.70
5 15 0 59.62 10.24
6 15 0 74.23 11.63
1 16 0 25.43 9.88
2 16 0 12.97 8.62
3 16 0 34.57 9.66
4 16 0 67.27 11.58
5 16 0 19.05 8.09
6 16 0 21.36 8.83
4 17 0 -5.28 7.68
5 17 0 13.68 8.37
5 16 -1 0.16 7.08
4 16 -1 28.50 9.18
3 16 -1 5.67 7.87
2 16 -1 107.75 13.91
1 16 -1 54.30 11.65
6 15 -1 30.87 9.31
5 15 -1 1.64 6.57
4 15 -1 169.49 14.29
4 15 -1 169.11 14.23
3 15 -1 33.81 9.04
2 15 -1 -3.35 7.09
1 15 -1 10.75 8.34
0 15 -1 251.33 17.66
7 14 -1 2.65 7.04
6 14 -1 137.47 15.00
5 14 -1 116.57 13.38
4 14 -1 33.71 8.70
4 14 -1 30.21 8.24
3 14 -1 22.00 6.93
3 14 -1 17.26 7.44
2 14 -1 332.43 18.21
1 14 -1 14.51 7.81
0 14 -1 -11.51 6.47
-1 14 -1 4.87 7.92
-2 14 -1 143.36 15.00
7 13 -1 39.64 9.94
6 13 -1 36.27 9.39
5 13 -1 118.53 12.81
4 13 -1 334.08 17.15
4 13 -1 340.44 18.14
3 13 -1 12.93 6.83
3 13 -1 13.62 5.96
2 13 -1 -4.85 4.67
2 13 -1 -9.60 5.59
1 13 -1 27.48 8.40
0 13 -1 261.87 16.20
-1 13 -1 57.11 10.29
-2 13 -1 75.37 11.50
-3 13 -1 15.60 8.32
8 12 -1 19.33 8.54
7 12 -1 13.61 7.36
6 12 -1 561.26 24.71
5 12 -1 40.09 8.46
4 12 -1 3.58 5.75
4 12 -1 9.75 6.13
3 12 -1 286.04 15.19
3 12 -1 286.07 15.49
2 12 -1 214.36 14.13
2 12 -1 226.41 13.22
1 12 -1 4.70 6.28
0 12 -1 1.24 6.26
-1 12 -1 20.12 7.32
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-2 -5 -14 87.85 12.41
2 5 14 66.64 9.17
-3 -5 -14 11.12 7.69
3 5 14 9.10 5.98
3 5 14 12.64 5.82
-4 -5 -14 30.65 9.04
4 5 14 16.09 6.40
4 5 14 24.88 7.30
-5 -5 -14 -0.47 6.63
5 5 14 11.43 6.35
5 5 14 -0.30 4.94
-6 -5 -14 306.95 18.78
6 5 14 283.03 17.31
-7 -5 -14 50.00 9.81
7 5 14 32.84 8.83
-8 -5 -14 24.37 8.14
8 5 14 26.10 8.40
-1 6 14 36.51 8.16
0 -6 -14 24.65 9.11
0 6 14 26.90 7.52
-1 -6 -14 20.58 8.58
1 6 14 10.17 6.04
-2 -6 -14 2.44 6.93
2 6 14 5.77 5.75
-3 -6 -14 -4.81 6.25
3 6 14 2.89 5.49
3 6 14 -2.50 5.33
-4 -6 -14 323.64 19.01
4 6 14 324.71 17.12
-5 -6 -14 107.20 13.06
5 6 14 119.98 12.52
-6 -6 -14 21.83 8.07
6 6 14 19.62 7.39
-7 -6 -14 23.11 8.29
7 6 14 8.94 7.24
-8 -6 -14 73.63 11.35
0 -7 -14 10.08 8.53
0 7 14 9.08 6.74
-1 -7 -14 -2.55 6.90
1 7 14 -4.55 5.44
-2 -7 -14 163.85 14.92
-3 -7 -14 45.28 9.83
3 7 14 24.32 7.15
-4 -7 -14 104.45 12.63
4 7 14 86.78 11.21
-5 -7 -14 9.62 7.20
5 7 14 -0.33 5.63
-6 -7 -14 165.30 14.70
6 7 14 141.15 14.23
-7 -7 -14 8.92 7.15
7 7 14 0.56 6.34
-1 -8 -14 25.62 8.82
-2 -8 -14 30.99 9.22
-3 -8 -14 24.20 8.47
3 8 14 18.01 7.26
-4 -8 -14 270.80 18.19
4 8 14 286.35 17.25
-5 -8 -14 75.22 11.93
5 8 14 89.43 11.53
-6 -8 -14 4.22 6.47
6 8 14 4.99 6.44
-7 -8 -14 17.85 7.55
7 8 14 3.33 6.58
-2 -9 -14 166.51 15.30
-3 -9 -14 47.36 9.74
3 9 14 41.42 8.73
-4 -9 -14 95.89 12.92
4 9 14 58.64 10.28
-5 -9 -14 28.39 8.93
5 9 14 11.88 7.30
-6 -9 -14 55.39 10.71
6 9 14 49.33 9.96
-2 -10 -14 30.27 9.25
-3 -10 -14 2.90 6.66
3 10 14 4.36 6.78
-4 -10 -14 26.04 8.51
4 10 14 24.37 8.14
-5 -10 -14 16.42 7.79
5 10 14 -1.51 6.33
-3 -11 -14 7.99 6.97
3 11 14 1.28 7.00
4 11 14 1.88 7.07
-2 7 -15 21.04 10.19
-2 6 -15 37.88 10.79
-3 6 -15 26.40 10.02
-1 5 -15 -11.45 8.03
1 -5 15 2.50 6.29
-2 5 -15 1.24 9.04
2 -5 15 0.01 5.85
-3 5 -15 -0.72 8.30
-5 5 -15 29.51 7.77
0 4 -15 -8.44 8.40
0 -4 15 -7.22 5.87
-1 4 -15 15.56 9.51
1 -4 15 19.53 7.53
-2 4 -15 117.49 14.49
2 -4 15 119.89 12.94
-3 4 -15 -9.55 7.87
3 -4 15 -0.28 5.50
-4 4 -15 7.59 8.67
4 -4 15 13.61 7.22
-5 4 -15 19.46 6.92
0 3 -15 133.80 15.83
0 -3 15 136.31 13.69
-1 3 -15 4.46 8.81
1 -3 15 3.40 6.15
-2 3 -15 3.30 8.80
2 -3 15 3.72 6.06
-3 3 -15 15.97 9.38
3 -3 15 17.36 6.86
-4 3 -15 1.61 8.53
4 -3 15 18.74 7.35
-5 3 -15 5.06 8.29
5 -3 15 0.17 7.27
5 -3 15 3.36 6.12
0 2 -15 15.10 9.46
0 -2 15 -4.98 5.79
-1 2 -15 23.46 10.18
1 -2 15 35.63 8.39
-2 2 -15 2.30 8.44
2 -2 15 14.75 6.82
-3 2 -15 51.52 10.93
3 -2 15 51.81 9.04
-4 2 -15 21.91 9.61
4 -2 15 22.24 7.28
-5 2 -15 24.54 9.19
5 -2 15 18.88 7.83
5 -2 15 20.40 7.22
6 -2 15 305.41 19.20
0 1 -15 25.35 9.85
0 -1 15 19.33 7.33
-1 1 -15 -3.10 8.03
1 -1 15 0.72 5.81
-2 1 -15 -6.58 7.52
2 -1 15 8.41 6.44
-3 1 -15 4.61 8.34
3 -1 15 -4.35 5.02
-4 1 -15 105.62 13.71
4 -1 15 102.85 12.00
-5 1 -15 21.86 9.09
5 -1 15 17.77 7.57
5 -1 15 23.13 7.59
-6 1 -15 13.69 8.42
6 -1 15 34.27 8.46
6 -1 15 15.26 7.78
1 0 -15 24.96 10.05
0 0 -15 42.23 10.78
0 0 15 36.33 8.27
-1 0 -15 10.00 9.08
1 0 15 4.66 6.49
-2 0 -15 119.81 14.73
2 0 15 117.48 12.07
-3 0 -15 10.19 8.53
3 0 15 0.09 5.39
-4 0 -15 7.35 8.05
4 0 15 -1.88 5.36
4 0 15 4.64 5.58
-5 0 -15 59.93 10.92
5 0 15 51.06 9.17
5 0 15 56.08 9.56
-6 0 -15 33.42 9.86
6 0 15 60.88 10.35
6 0 15 53.78 9.67
7 0 15 9.30 6.69
1 -1 -15 35.42 10.99
0 -1 -15 271.36 19.48
0 1 15 270.85 16.43
-1 -1 -15 12.63 9.15
1 1 15 7.30 6.42
-2 -1 -15 60.51 11.50
2 1 15 59.79 9.35
-3 -1 -15 24.68 9.60
3 1 15 25.78 7.52
-4 -1 -15 151.41 15.79
4 1 15 152.47 12.80
4 1 15 147.24 12.27
-5 -1 -15 4.94 8.05
5 1 15 6.65 6.28
5 1 15 4.45 5.87
-6 -1 -15 22.33 8.55
6 1 15 32.21 8.06
6 1 15 32.79 8.36
-7 -1 -15 12.20 7.88
7 1 15 2.52 6.26
7 1 15 10.35 7.30
1 -2 -15 9.79 9.29
0 -2 -15 76.01 12.66
0 2 15 70.76 10.35
-1 -2 -15 3.23 8.44
1 2 15 19.15 6.97
-2 -2 -15 74.66 12.40
2 2 15 78.76 10.49
-3 -2 -15 35.34 9.86
3 2 15 58.83 9.32
-4 -2 -15 50.23 10.99
4 2 15 37.27 7.84
4 2 15 52.44 8.48
-5 -2 -15 27.21 9.16
5 2 15 17.31 6.73
5 2 15 22.42 7.21
-6 -2 -15 62.18 11.17
6 2 15 59.42 9.78
6 2 15 79.55 11.15
-7 -2 -15 33.11 9.18
7 2 15 39.46 9.07
7 2 15 29.60 7.92
-8 -2 -15 31.13 9.24
8 2 15 13.04 6.46
1 -3 -15 -1.19 9.17
0 -3 -15 34.41 10.92
0 3 15 36.78 8.37
-1 -3 -15 15.18 9.14
1 3 15 17.47 7.09
-2 -3 -15 2.51 7.91
2 3 15 4.03 6.19
-3 -3 -15 3.95 7.62
3 3 15 10.19 6.03
-4 -3 -15 175.93 15.86
4 3 15 124.08 12.67
4 3 15 177.94 13.09
-5 -3 -15 31.00 8.90
5 3 15 13.10 6.38
5 3 15 33.44 8.00
-6 -3 -15 32.41 9.22
6 3 15 20.99 7.57
6 3 15 19.79 6.96
-7 -3 -15 -3.17 6.93
7 3 15 3.98 5.81
7 3 15 23.14 7.91
-8 -3 -15 127.81 14.26
8 3 15 98.22 12.05
1 -4 -15 4.74 8.51
0 -4 -15 8.51 9.12
0 4 15 10.04 6.47
-1 -4 -15 5.47 8.32
1 4 15 8.74 6.47
-2 -4 -15 120.03 14.13
2 4 15 144.19 13.69
-3 -4 -15 42.02 10.11
3 4 15 31.79 8.01
-4 -4 -15 60.86 11.73
4 4 15 60.60 9.37
4 4 15 72.51 10.05
-5 -4 -15 18.42 8.40
5 4 15 15.81 6.90
5 4 15 20.45 7.04
-6 -4 -15 117.13 13.70
6 4 15 97.85 11.95
6 4 15 82.69 11.03
-7 -4 -15 16.93 7.83
7 4 15 7.65 6.67
0 -5 -15 43.06 10.73
0 5 15 29.95 8.41
-1 -5 -15 18.72 9.45
1 5 15 9.88 6.61
-2 -5 -15 19.76 8.75
2 5 15 17.63 7.09
-3 -5 -15 13.79 8.45
3 5 15 8.08 6.19
-4 -5 -15 175.69 15.75
4 5 15 138.31 13.29
4 5 15 163.03 13.25
-5 -5 -15 60.00 10.87
5 5 15 52.80 9.07
5 5 15 73.05 10.63
-6 -5 -15 13.35 8.07
6 5 15 20.74 7.45
-7 -5 -15 -9.00 6.42
7 5 15 3.18 6.09
0 -6 -15 2.85 8.53
0 6 15 13.84 7.06
-1 -6 -15 3.30 8.07
1 6 15 6.82 6.32
-2 -6 -15 85.51 12.48
2 6 15 81.38 10.59
-3 -6 -15 -0.85 7.53
3 6 15 5.88 6.42
-4 -6 -15 10.86 7.85
4 6 15 5.30 5.96
-5 -6 -15 9.40 7.05
5 6 15 13.23 7.02
-6 -6 -15 83.31 12.48
6 6 15 38.06 8.74
7 6 15 25.81 8.23
-1 -7 -15 19.49 9.10
-2 -7 -15 -7.74 7.62
-3 -7 -15 24.27 9.36
-4 -7 -15 221.52 17.07
4 7 15 251.34 16.02
-5 -7 -15 30.53 8.96
5 7 15 11.91 6.89
-6 -7 -15 36.98 9.57
6 7 15 39.37 9.02
-1 -8 -15 -0.17 7.51
-2 -8 -15 176.41 16.21
-3 -8 -15 59.21 11.39
-4 -8 -15 25.75 8.87
4 8 15 24.20 7.85
-5 -8 -15 20.97 8.54
5 8 15 29.12 8.33
6 8 15 10.80 7.42
4 9 15 50.90 9.73
5 9 15 24.89 8.58
4 10 15 8.61 7.48
-4 4 -16 140.79 16.35
-3 3 -16 4.40 9.45
-4 3 -16 38.00 11.15
-5 3 -16 12.59 9.98
-2 2 -16 9.87 9.50
-3 2 -16 62.98 12.53
-4 2 -16 54.32 12.08
-5 2 -16 -4.43 8.53
-2 1 -16 52.64 11.96
2 -1 16 43.37 9.20
-3 1 -16 25.31 10.36
3 -1 16 27.95 7.94
-4 1 -16 7.10 8.83
4 -1 16 -4.35 5.30
-5 1 -16 24.19 10.31
5 -1 16 26.34 8.47
-6 1 -16 142.91 15.55
6 -1 16 113.04 13.64
-2 0 -16 8.64 9.40
2 0 16 2.08 6.15
-3 0 -16 -5.89 8.17
3 0 16 12.10 6.70
-4 0 -16 124.61 15.23
4 0 16 98.88 12.09
-5 0 -16 32.90 10.44
5 0 16 39.49 9.05
5 0 16 51.25 9.79
-6 0 -16 11.44 8.56
6 0 16 30.31 8.77
1 1 16 27.17 8.15
-2 -1 -16 117.51 15.29
2 1 16 125.91 13.30
-3 -1 -16 18.64 9.88
3 1 16 17.30 6.95
-4 -1 -16 88.51 13.21
4 1 16 82.84 11.25
-5 -1 -16 9.28 8.52
5 1 16 6.11 6.85
5 1 16 1.25 5.78
-6 -1 -16 75.32 12.81
6 1 16 58.46 10.56
6 1 16 61.33 10.66
1 2 16 40.27 9.29
-2 -2 -16 19.43 9.40
2 2 16 -2.78 5.92
-3 -2 -16 2.81 8.36
3 2 16 7.68 6.44
-4 -2 -16 62.67 12.51
4 2 16 58.47 10.16
-5 -2 -16 27.16 9.83
5 2 16 23.79 7.84
5 2 16 33.62 8.65
-6 -2 -16 14.94 8.61
6 2 16 15.45 7.79
6 2 16 5.21 6.44
1 3 16 13.30 7.69
-2 -3 -16 111.12 14.68
2 3 16 94.28 11.85
-3 -3 -16 58.95 12.08
3 3 16 50.71 9.52
-4 -3 -16 8.30 8.74
4 3 16 8.93 6.44
-5 -3 -16 5.46 8.57
5 3 16 11.36 6.76
5 3 16 -2.56 5.37
-6 -3 -16 109.59 14.41
6 3 16 123.07 13.55
6 3 16 135.11 14.10
7 3 16 36.95 8.93
1 4 16 16.13 7.64
-2 -4 -16 25.25 10.24
2 4 16 15.24 7.39
-3 -4 -16 13.45 9.04
3 4 16 3.94 6.29
-4 -4 -16 74.18 13.03
4 4 16 56.38 9.73
-5 -4 -16 6.48 8.39
5 4 16 6.60 6.15
5 4 16 -2.71 5.64
6 4 16 56.03 10.25
6 4 16 43.05 9.16
2 5 16 183.83 14.52
3 5 16 37.08 8.44
-4 -5 -16 24.40 9.56
4 5 16 27.29 7.80
5 5 16 25.72 7.71
6 5 16 26.31 8.32
2 6 16 21.14 7.89
5 6 16 5.52 6.14
6 6 16 19.94 8.33
5 7 16 2.05 6.01
5 8 16 21.34 8.18
4 4 17 -5.52 5.62
5 4 17 12.04 7.26
4 5 17 33.00 8.86
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 4657
_shelx_res_file
;
TITL 20171112a_I -4 R 20171112a_1_0m.res
20171112a_1_0m.res
created by SHELXL-2016/6 at 13:48:37 on 14-Nov-2017
CELL 0.71073 18.1367 18.1367 8.7103 90 90 90
ZERR 8 0.0012 0.0012 0.0009 0 0 0
LATT -2
SYMM +Y,-X,-Z
SYMM -X,-Y,+Z
SYMM -Y,+X,-Z
SFAC
SFAC C 2.3100 20.8440 1.0200 10.2080 1.5890 0.5690 0.8650 51.6510 =
0.2160 0.0030 0.0020 11.5000 0.680 12.01000
SFAC H
SFAC N 12.2130 0.0060 3.1320 9.8930 2.0130 28.9980 1.1660 0.5830 =
-11.5290 0.0060 0.0030 19.6000 0.680 14.01000
SFAC
SFAC S 6.9050 1.4680 5.2030 22.2150 1.4380 0.2540 1.5860 56.1720 =
0.8670 0.1250 0.1230 532.0000 1.040 32.07000
SFAC
SFAC Zn 14.0740 3.2650 7.0320 0.2330 5.1650 10.3160 2.4100 58.7100 =
1.3040 0.2840 1.4300 5860.0000 1.450 65.39000
UNIT 48 48 32 48 8
L.S. 5
ACTA
BOND $H
FMAP 2
PLAN -20
HTAB C3 S6_$12
HTAB C3 N3_$5
HTAB C6 S1_$11
SIZE 0.2 0.16 0.16
HTAB
CONF
TWIN -1 0 0 0 -1 0 0 0 -1 2
EQIV $11 y-1/2, -x+3/2, -z+3/2
HTAB C6 S1_$11
EQIV $5 -y+1, x, -z+1
HTAB C3 N3_$5
EQIV $12 y+1/2, -x+1/2, -z+3/2
HTAB C3 S6_$12
TEMP 23
WGHT 0.027300 1.948100
BASF 0.31569
FVAR 0.22449
ZN4 5 0.500000 0.500000 0.500000 10.25000 0.02992 0.02992 =
0.02414 0.00000 0.00000 0.00000
ZN3 5 0.500000 0.500000 1.000000 10.25000 0.03515 0.03515 =
0.02494 0.00000 0.00000 0.00000
S4 4 0.525197 0.398325 0.840204 11.00000 0.03371 0.03641 =
0.03098 -0.00299 -0.00342 0.00299
S5 4 0.367257 0.345497 0.800603 11.00000 0.04565 0.06160 =
0.03772 0.01602 -0.00400 -0.01955
S6 4 0.229952 0.350880 0.610119 11.00000 0.04485 0.13277 =
0.06768 0.02035 -0.01275 -0.03724
N4 3 0.427781 0.434734 0.616333 11.00000 0.02852 0.03399 =
0.02375 -0.00107 -0.00165 -0.00158
N3 3 0.356993 0.425147 0.558297 11.00000 0.03327 0.04368 =
0.02845 -0.00196 0.00135 0.00174
C4 1 0.441859 0.397406 0.743569 11.00000 0.03352 0.02940 =
0.02951 -0.00477 0.00638 -0.00127
C5 1 0.319670 0.379197 0.643177 11.00000 0.03621 0.05901 =
0.03380 0.00002 -0.00126 -0.00759
C6 1 0.212755 0.388216 0.423675 11.00000 0.05099 0.09806 =
0.09757 0.00625 -0.03818 0.00804
AFIX 3
H6A 2 0.243705 0.363986 0.349855 11.00000 -1.50000
H6B 2 0.223365 0.440066 0.424045 11.00000 -1.50000
H6C 2 0.161965 0.380636 0.396955 11.00000 -1.50000
AFIX 0
ZN2 5 1.000000 0.500000 0.750000 10.25000 0.02713 0.02713 =
0.02837 0.00000 0.00000 0.00000
ZN1 5 1.000000 0.500000 1.250000 10.25000 0.03417 0.03417 =
0.02371 0.00000 0.00000 0.00000
S1 4 0.951475 0.596418 1.101956 11.00000 0.04304 0.03271 =
0.03474 0.00196 -0.00955 -0.00307
S2 4 0.797366 0.538822 1.039972 11.00000 0.03051 0.07193 =
0.03287 -0.01052 0.00463 0.00051
S3 4 0.701345 0.446077 0.832522 11.00000 0.03089 0.08347 =
0.03963 0.00144 -0.00433 -0.01524
N1 3 0.847180 0.469544 0.806380 11.00000 0.02733 0.04203 =
0.02952 0.00011 -0.00221 -0.00388
N2 3 0.906207 0.506686 0.870718 11.00000 0.02875 0.03604 =
0.02865 -0.00081 -0.00043 -0.00034
C1 1 0.890316 0.544818 0.994252 11.00000 0.02786 0.03336 =
0.02698 0.00732 -0.00297 0.00008
C2 1 0.786795 0.481670 0.882455 11.00000 0.03080 0.04509 =
0.02913 0.00391 -0.00640 -0.00276
C3 1 0.724956 0.401622 0.654637 11.00000 0.04855 0.07729 =
0.05600 -0.01492 -0.01863 -0.00577
AFIX 137
H3A 2 0.742644 0.437759 0.583021 11.00000 -1.50000
H3B 2 0.682097 0.377793 0.613151 11.00000 -1.50000
H3C 2 0.762732 0.365583 0.672783 11.00000 -1.50000
AFIX 0
HKLF 4 1 0 1 -1 1 -1 -1 -1 0 0
REM 20171112a_I -4 R 20171112a_1_0m.res
REM R1 = 0.0302 for 2550 Fo > 4sig(Fo) and 0.0399 for all 2908 data
REM 155 parameters refined using 0 restraints
END
WGHT 0.0273 1.9481
REM Instructions for potential hydrogen bonds
HTAB C6 S1_$11
HTAB C3 N3_$5
HTAB C3 S6_$12
REM Highest difference peak 0.314, deepest hole -0.332, 1-sigma level 0.059
Q1 1 0.9859 0.4508 1.2482 11.00000 0.05 0.31
Q2 1 0.9987 0.5516 0.6968 11.00000 0.05 0.29
Q3 1 0.2470 0.3094 0.5710 11.00000 0.05 0.28
Q4 1 0.8409 0.5391 1.0218 11.00000 0.05 0.27
Q5 1 1.0434 0.4981 0.7021 11.00000 0.05 0.27
Q6 1 1.0318 0.5469 0.7474 11.00000 0.05 0.25
Q7 1 0.9847 0.5562 0.7232 11.00000 0.05 0.25
Q8 1 0.6968 0.4071 0.7827 11.00000 0.05 0.25
Q9 1 0.5062 0.5526 0.5503 11.00000 0.05 0.23
Q10 1 0.9810 0.6489 1.1031 11.00000 0.05 0.23
Q11 1 0.7556 0.4731 0.8321 11.00000 0.05 0.22
Q12 1 0.7013 0.3988 0.8968 11.00000 0.05 0.22
Q13 1 0.2872 0.3255 0.6228 11.00000 0.05 0.22
Q14 1 0.4237 0.3369 0.7514 11.00000 0.05 0.21
Q15 1 0.7387 0.4309 0.8836 11.00000 0.05 0.21
Q16 1 0.2220 0.3863 0.5473 11.00000 0.05 0.21
Q17 1 0.8130 0.4866 1.0658 11.00000 0.05 0.20
Q18 1 0.6204 0.5627 0.5749 11.00000 0.05 0.20
Q19 1 0.2640 0.3859 0.6192 11.00000 0.05 0.19
Q20 1 0.5494 0.4955 1.0550 11.00000 0.05 0.19
;
_shelx_res_checksum 86249
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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
Zn Zn4 0.500000 0.500000 0.500000 0.0280(3) Uani d 1
Zn Zn3 0.500000 0.500000 1.000000 0.0317(3) Uani d 1
S S4 0.52520(7) 0.39832(7) 0.84020(14) 0.0337(3) Uani d 1
S S5 0.36726(8) 0.34550(9) 0.80060(16) 0.0483(4) Uani d 1
S S6 0.22995(10) 0.35088(14) 0.6101(2) 0.0818(7) Uani d 1
N N4 0.4278(2) 0.4347(2) 0.6163(4) 0.0288(9) Uani d 1
N N3 0.3570(2) 0.4251(2) 0.5583(5) 0.0351(10) Uani d 1
C C4 0.4419(3) 0.3974(2) 0.7436(6) 0.0308(10) Uani d 1
C C5 0.3197(3) 0.3792(3) 0.6432(6) 0.0430(13) Uani d 1
C C6 0.2128(4) 0.3882(4) 0.4237(9) 0.082(2) Uani d 1
H H6A 0.243705 0.363986 0.349855 0.123 Uiso d 1
H H6B 0.223365 0.440066 0.424045 0.123 Uiso d 1
H H6C 0.161965 0.380636 0.396955 0.123 Uiso d 1
Zn Zn2 1.000000 0.500000 0.750000 0.0275(2) Uani d 1
Zn Zn1 1.000000 0.500000 1.250000 0.0307(3) Uani d 1
S S1 0.95148(8) 0.59642(7) 1.10196(16) 0.0368(3) Uani d 1
S S2 0.79737(8) 0.53882(9) 1.03997(15) 0.0451(4) Uani d 1
S S3 0.70135(8) 0.44608(10) 0.83252(18) 0.0513(4) Uani d 1
N N1 0.8472(2) 0.4695(2) 0.8064(4) 0.0330(10) Uani d 1
N N2 0.9062(2) 0.5067(2) 0.8707(5) 0.0311(9) Uani d 1
C C1 0.8903(2) 0.5448(2) 0.9943(6) 0.0294(10) Uani d 1
C C2 0.7868(3) 0.4817(3) 0.8825(6) 0.0350(12) Uani d 1
C C3 0.7250(3) 0.4016(4) 0.6546(8) 0.0606(18) Uani d 1
H H3A 0.742644 0.437759 0.583021 0.091 Uiso calc 1
H H3B 0.682097 0.377793 0.613151 0.091 Uiso calc 1
H H3C 0.762732 0.365583 0.672783 0.091 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
Zn4 0.0299(4) 0.0299(4) 0.0241(6) 0.000 0.000 0.000
Zn3 0.0351(4) 0.0351(4) 0.0249(6) 0.000 0.000 0.000
S4 0.0337(7) 0.0364(7) 0.0310(7) 0.0030(6) -0.0034(6) -0.0030(5)
S5 0.0457(8) 0.0616(10) 0.0377(8) -0.0195(7) -0.0040(6) 0.0160(7)
S6 0.0449(10) 0.1328(19) 0.0677(12) -0.0372(11) -0.0127(9) 0.0203(12)
N4 0.029(2) 0.034(2) 0.024(2) -0.0016(18) -0.0017(17) -0.0011(18)
N3 0.033(2) 0.044(3) 0.028(2) 0.0017(19) 0.0014(18) -0.0020(19)
C4 0.034(3) 0.029(2) 0.030(3) -0.0013(19) 0.006(2) -0.005(2)
C5 0.036(3) 0.059(3) 0.034(3) -0.008(3) -0.001(2) 0.000(3)
C6 0.051(4) 0.098(6) 0.098(6) 0.008(4) -0.038(4) 0.006(5)
Zn2 0.0271(3) 0.0271(3) 0.0284(6) 0.000 0.000 0.000
Zn1 0.0342(4) 0.0342(4) 0.0237(6) 0.000 0.000 0.000
S1 0.0430(8) 0.0327(7) 0.0347(7) -0.0031(6) -0.0095(6) 0.0020(5)
S2 0.0305(7) 0.0719(10) 0.0329(7) 0.0005(7) 0.0046(6) -0.0105(7)
S3 0.0309(8) 0.0835(12) 0.0396(8) -0.0152(7) -0.0043(6) 0.0014(8)
N1 0.027(2) 0.042(2) 0.030(2) -0.0039(18) -0.0022(18) 0.0001(18)
N2 0.029(2) 0.036(2) 0.029(2) -0.0003(17) -0.0004(18) -0.0008(19)
C1 0.028(2) 0.033(3) 0.027(2) 0.0001(19) -0.003(2) 0.007(2)
C2 0.031(3) 0.045(3) 0.029(3) -0.003(2) -0.006(2) 0.004(2)
C3 0.049(4) 0.077(5) 0.056(4) -0.006(3) -0.019(3) -0.015(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
N4 Zn4 N4 . 3_665 120.3(2)
N4 Zn4 N4 . 4_656 104.35(10)
N4 Zn4 N4 3_665 4_656 104.35(10)
N4 Zn4 N4 . 2_566 104.35(10)
N4 Zn4 N4 3_665 2_566 104.35(10)
N4 Zn4 N4 4_656 2_566 120.3(2)
S4 Zn3 S4 . 4_657 110.44(3)
S4 Zn3 S4 . 2_567 110.44(3)
S4 Zn3 S4 4_657 2_567 107.55(6)
S4 Zn3 S4 . 3_665 107.55(6)
S4 Zn3 S4 4_657 3_665 110.44(3)
S4 Zn3 S4 2_567 3_665 110.44(3)
C4 S4 Zn3 . . 97.21(16)
C4 S5 C5 . . 88.3(3)
C5 S6 C6 . . 101.7(3)
C4 N4 N3 . . 114.7(4)
C4 N4 Zn4 . . 126.2(3)
N3 N4 Zn4 . . 119.1(3)
C5 N3 N4 . . 110.7(4)
N4 C4 S5 . . 111.7(4)
N4 C4 S4 . . 124.8(4)
S5 C4 S4 . . 123.5(3)
N3 C5 S6 . . 125.7(4)
N3 C5 S5 . . 114.6(4)
S6 C5 S5 . . 119.7(3)
S6 C6 H6A . . 109.5
S6 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
S6 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
N2 Zn2 N2 . 8_646 105.99(11)
N2 Zn2 N2 . 3_765 116.7(2)
N2 Zn2 N2 8_646 3_765 105.99(11)
N2 Zn2 N2 . 6_566 105.99(11)
N2 Zn2 N2 8_646 6_566 116.7(2)
N2 Zn2 N2 3_765 6_566 105.99(11)
S1 Zn1 S1 . 6_567 107.61(3)
S1 Zn1 S1 . 3_765 113.26(7)
S1 Zn1 S1 6_567 3_765 107.61(3)
S1 Zn1 S1 . 8_647 107.61(3)
S1 Zn1 S1 6_567 8_647 113.26(7)
S1 Zn1 S1 3_765 8_647 107.61(3)
C1 S1 Zn1 . . 97.79(16)
C2 S2 C1 . . 87.9(2)
C2 S3 C3 . . 99.8(3)
C2 N1 N2 . . 111.3(4)
C1 N2 N1 . . 114.8(4)
C1 N2 Zn2 . . 130.5(3)
N1 N2 Zn2 . . 114.5(3)
N2 C1 S1 . . 126.2(4)
N2 C1 S2 . . 111.6(4)
S1 C1 S2 . . 122.2(3)
N1 C2 S2 . . 114.4(4)
N1 C2 S3 . . 124.2(4)
S2 C2 S3 . . 121.4(3)
S3 C3 H3A . . 109.5
S3 C3 H3B . . 109.5
H3A C3 H3B . . 109.5
S3 C3 H3C . . 109.5
H3A C3 H3C . . 109.5
H3B C3 H3C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn4 N4 . 2.036(4)
Zn4 N4 3_665 2.036(4)
Zn4 N4 4_656 2.036(4)
Zn4 N4 2_566 2.036(4)
Zn3 S4 . 2.3551(13)
Zn3 S4 4_657 2.3552(13)
Zn3 S4 2_567 2.3552(13)
Zn3 S4 3_665 2.3552(13)
S4 C4 . 1.730(5)
S5 C4 . 1.722(5)
S5 C5 . 1.732(5)
S6 C5 . 1.730(5)
S6 C6 . 1.787(8)
N4 C4 . 1.324(7)
N4 N3 . 1.391(5)
N3 C5 . 1.304(6)
C6 H6A . 0.9600
C6 H6B . 0.9599
C6 H6C . 0.9600
Zn2 N2 . 2.004(4)
Zn2 N2 8_646 2.004(4)
Zn2 N2 3_765 2.004(4)
Zn2 N2 6_566 2.004(4)
Zn1 S1 . 2.3442(13)
Zn1 S1 6_567 2.3442(13)
Zn1 S1 3_765 2.3442(13)
Zn1 S1 8_647 2.3442(13)
S1 C1 . 1.728(5)
S2 C2 . 1.730(5)
S2 C1 . 1.736(5)
S3 C2 . 1.734(5)
S3 C3 . 1.798(6)
N1 C2 . 1.299(6)
N1 N2 . 1.383(5)
N2 C1 . 1.311(6)
C3 H3A . 0.9600
C3 H3B . 0.9600
C3 H3C . 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
C3 H3C S6 6_556 0.96 3.02 3.887(7) 150.6
C3 H3B N3 4_656 0.96 2.48 3.392(7) 158.4
C6 H6B S1 6_466 0.96 3.04 3.599(7) 118.8
C6 H6B S1 6_466 0.96 3.04 3.599(7) 118.8
C3 H3B N3 4_656 0.96 2.48 3.392(7) 158.4
C3 H3C S6 6_556 0.96 3.02 3.887(7) 150.6
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
C4 N4 N3 C5 -1.1(6)
Zn4 N4 N3 C5 177.0(3)
N3 N4 C4 S5 0.9(5)
Zn4 N4 C4 S5 -177.2(2)
N3 N4 C4 S4 179.6(3)
Zn4 N4 C4 S4 1.5(6)
C5 S5 C4 N4 -0.3(4)
C5 S5 C4 S4 -179.0(4)
Zn3 S4 C4 N4 89.0(4)
Zn3 S4 C4 S5 -92.5(3)
N4 N3 C5 S6 -179.0(4)
N4 N3 C5 S5 0.9(6)
C6 S6 C5 N3 8.9(6)
C6 S6 C5 S5 -170.9(4)
C4 S5 C5 N3 -0.4(4)
C4 S5 C5 S6 179.5(4)
C2 N1 N2 C1 1.1(6)
C2 N1 N2 Zn2 -174.1(3)
N1 N2 C1 S1 179.5(3)
Zn2 N2 C1 S1 -6.2(7)
N1 N2 C1 S2 -1.2(5)
Zn2 N2 C1 S2 173.1(3)
Zn1 S1 C1 N2 -82.5(4)
Zn1 S1 C1 S2 98.2(3)
C2 S2 C1 N2 0.7(4)
C2 S2 C1 S1 -179.9(3)
N2 N1 C2 S2 -0.6(5)
N2 N1 C2 S3 178.3(3)
C1 S2 C2 N1 -0.1(4)
C1 S2 C2 S3 -179.0(3)
C3 S3 C2 N1 -4.7(5)
C3 S3 C2 S2 174.1(3)
_cod_database_fobs_code 2021742