#------------------------------------------------------------------------------
#$Date: 2019-11-13 07:41:47 +0200 (Wed, 13 Nov 2019) $
#$Revision: 227696 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/31/2243198.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_2243198
loop_
_publ_author_name
'Qadir, Adnan M.'
'Kansiz, Sevgi'
'Rosair, Georgina M.'
'Dege, Necmi'
'Safyanova, Inna S.'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of a zinc xanthate
complex containing the 2,2'-bipyridine ligand
;
_journal_coeditor_code LH5934
_journal_issue 12
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 1857
_journal_page_last 1860
_journal_paper_doi 10.1107/S2056989019014968
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Zn (C4 H7 O2 S2)2 (C10 H8 N2)]'
_chemical_formula_moiety 'C18 H22 N2 O4 S4 Zn'
_chemical_formula_sum 'C18 H22 N2 O4 S4 Zn'
_chemical_formula_weight 523.98
_chemical_name_systematic
;(2,2'-Bipyridine-\k^2^N,N')bis(2-methoxyethyl
xanthato-\kS)zinc(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 15
_space_group_name_Hall '-C 2yc'
_space_group_name_H-M_alt 'C 1 2/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha 90
_cell_angle_beta 115.348(4)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 22.869(4)
_cell_length_b 8.3212(12)
_cell_length_c 12.5627(19)
_cell_measurement_reflns_used 2844
_cell_measurement_temperature 100.0(2)
_cell_measurement_theta_max 25.346
_cell_measurement_theta_min 2.945
_cell_volume 2160.5(6)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 100.0(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type 'Bruker APEXII CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0614
_diffrn_reflns_av_unetI/netI 0.0511
_diffrn_reflns_limit_h_max 28
_diffrn_reflns_limit_h_min -28
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_number 11173
_diffrn_reflns_theta_full 26.000
_diffrn_reflns_theta_max 26.050
_diffrn_reflns_theta_min 2.639
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.551
_exptl_absorpt_correction_T_max 0.7453
_exptl_absorpt_correction_T_min 0.5992
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.611
_exptl_crystal_description Plate
_exptl_crystal_F_000 1080
_exptl_crystal_size_max 0.42
_exptl_crystal_size_mid 0.36
_exptl_crystal_size_min 0.04
_refine_diff_density_max 0.545
_refine_diff_density_min -1.003
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.429
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 134
_refine_ls_number_reflns 2119
_refine_ls_number_restraints 6
_refine_ls_restrained_S_all 1.427
_refine_ls_R_factor_all 0.0934
_refine_ls_R_factor_gt 0.0865
_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^)+39.0236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1525
_refine_ls_wR_factor_ref 0.1547
_reflns_number_gt 1954
_reflns_number_total 2119
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file lh5934sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'C 2/c'
_cod_database_code 2243198
_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 0.562
_shelx_estimated_absorpt_t_max 0.941
_shelx_hkl_file
;
-4 0 0 61.79 3.08
-4 0 0 64.50 2.95
4 0 0 66.64 3.01
4 0 0 65.83 3.22
4 0 0 68.75 3.00
-4 0 0 67.90 3.15
-6 0 0 16.65 2.43
6 0 0 17.35 2.21
6 0 0 15.39 2.14
6 0 0 14.20 2.22
-6 0 0 15.47 2.10
-6 0 0 11.87 2.09
8 0 0 14.98 2.41
-8 0 0 10.63 2.41
-8 0 0 13.20 2.48
-8 0 0 10.54 2.45
8 0 0 13.91 2.26
8 0 0 12.00 2.20
10 0 0 22.75 2.83
10 0 0 24.44 3.01
-10 0 0 24.49 3.33
12 0 0 6.81 2.05
12 0 0 5.98 2.15
-12 0 0 7.81 2.58
14 0 0 108.00 5.86
-14 0 0 109.31 6.08
14 0 0 115.17 5.75
16 0 0 29.93 3.84
16 0 0 28.49 3.99
-16 0 0 21.70 3.92
18 0 0 40.05 4.58
18 0 0 30.06 4.38
-18 0 0 29.38 4.54
20 0 0 8.20 3.07
20 0 0 5.49 2.56
-20 0 0 1.58 2.81
-22 0 0 42.96 4.65
22 0 0 51.76 4.51
22 0 0 58.59 5.21
24 0 0 8.46 2.53
-24 0 0 4.39 2.61
24 0 0 -1.29 2.19
1 -1 0 86.73 2.79
-1 1 0 87.16 2.24
1 1 0 84.63 2.18
-1 1 0 73.62 2.28
1 1 0 86.89 2.26
-1 1 0 72.89 2.18
1 1 0 85.36 2.16
1 1 0 86.44 2.12
3 -1 0 15.78 1.64
3 -1 0 16.93 1.59
-3 -1 0 16.09 1.57
-3 -1 0 17.97 1.58
3 -1 0 20.25 2.01
3 -1 0 14.32 1.49
-3 -1 0 14.90 1.58
3 1 0 15.78 1.63
3 1 0 20.09 1.74
-3 1 0 16.57 1.64
3 1 0 18.40 1.79
-3 1 0 15.80 1.74
-3 1 0 16.91 1.65
5 -1 0 4.37 1.43
-5 -1 0 3.66 1.70
-5 -1 0 4.04 1.58
5 -1 0 4.12 1.56
5 -1 0 3.95 1.52
-5 -1 0 3.03 1.56
5 1 0 6.77 1.88
5 1 0 5.67 1.70
5 1 0 6.91 1.63
-5 1 0 5.67 1.73
-5 1 0 3.36 1.76
-5 1 0 2.44 1.73
-7 -1 0 232.00 7.47
-7 -1 0 261.76 7.84
-7 -1 0 236.04 7.80
7 -1 0 245.49 7.66
7 -1 0 265.02 7.82
7 -1 0 245.93 7.38
7 1 0 256.64 7.82
-7 1 0 254.10 7.87
-7 1 0 249.57 7.96
-7 1 0 248.47 7.66
7 1 0 250.72 7.90
7 1 0 248.46 7.59
9 -1 0 16.75 2.44
9 -1 0 14.79 2.30
-9 -1 0 15.10 2.74
-9 1 0 14.49 2.73
9 1 0 14.31 2.41
9 1 0 17.24 2.59
9 1 0 19.78 2.86
-9 1 0 13.99 2.78
-9 1 0 17.75 3.03
-11 -1 0 32.78 3.48
11 -1 0 34.17 3.13
11 -1 0 35.50 3.33
11 1 0 33.30 3.07
11 1 0 29.54 3.17
-11 1 0 34.12 3.89
13 -1 0 46.17 3.90
13 -1 0 41.04 3.61
-13 -1 0 40.04 3.83
-13 1 0 44.72 4.09
13 1 0 42.91 3.81
13 1 0 39.07 3.58
-15 -1 0 123.30 6.50
15 -1 0 120.77 6.36
15 -1 0 127.83 6.14
15 1 0 131.83 6.67
15 1 0 123.61 6.30
-15 1 0 116.92 6.63
17 -1 0 76.01 5.43
-17 -1 0 78.92 5.61
17 -1 0 83.02 5.29
17 1 0 90.07 5.82
-17 1 0 75.87 5.69
17 1 0 83.21 5.35
-19 -1 0 30.18 4.35
19 -1 0 39.00 4.03
19 -1 0 32.21 4.43
19 1 0 37.85 4.76
19 1 0 31.02 4.15
-19 1 0 35.90 4.87
21 -1 0 36.30 4.65
-21 -1 0 45.92 4.38
21 -1 0 43.63 3.93
21 1 0 45.62 4.35
-21 1 0 42.02 5.38
21 1 0 37.97 5.04
23 -1 0 4.29 2.22
23 -1 0 7.56 2.32
23 1 0 6.78 2.19
-23 1 0 3.05 2.52
23 1 0 9.90 2.77
25 -1 0 3.71 2.62
25 1 0 5.82 2.24
-25 1 0 3.60 2.13
25 1 0 5.33 1.80
0 -2 0 315.26 8.62
0 2 0 308.07 8.55
2 -2 0 105.86 4.17
2 2 0 99.43 3.13
-2 2 0 105.72 3.23
-2 2 0 101.55 3.31
2 2 0 109.69 3.16
2 2 0 106.34 3.01
2 2 0 100.04 3.30
-2 2 0 97.60 3.12
-2 2 0 104.07 4.05
-4 -2 0 145.80 4.17
4 -2 0 141.78 4.37
4 -2 0 141.07 4.26
4 -2 0 133.41 5.29
4 -2 0 142.06 4.20
-4 -2 0 142.96 4.30
-4 2 0 134.51 4.69
4 2 0 140.12 4.74
4 2 0 135.76 4.43
-4 2 0 130.78 4.47
4 2 0 138.18 4.51
-4 2 0 144.76 4.64
-4 2 0 151.14 5.23
6 -2 0 9.22 2.17
6 -2 0 13.80 1.81
6 -2 0 10.86 1.82
-6 -2 0 10.07 1.74
-6 -2 0 8.93 1.74
-6 -2 0 9.80 1.83
6 -2 0 9.92 1.69
-6 2 0 10.84 2.05
6 2 0 11.38 1.82
-6 2 0 10.20 2.05
6 2 0 9.58 1.98
-6 2 0 11.42 2.02
6 2 0 9.41 1.89
8 -2 0 1.79 2.00
8 -2 0 3.34 1.65
8 -2 0 4.67 1.84
-8 -2 0 4.15 1.96
8 2 0 2.22 1.66
-8 2 0 4.05 1.89
8 2 0 2.62 1.53
-8 2 0 3.07 1.95
8 2 0 1.19 1.70
-8 2 0 2.57 1.82
-10 -2 0 36.26 3.28
10 -2 0 30.28 2.99
10 -2 0 34.78 3.92
10 -2 0 36.28 3.24
10 2 0 33.65 3.30
10 2 0 33.10 3.03
-10 2 0 33.58 3.65
-10 2 0 32.74 3.67
10 2 0 32.19 3.21
-10 2 0 38.20 4.02
-12 -2 0 33.01 3.56
12 -2 0 32.19 3.39
12 -2 0 30.63 4.03
12 -2 0 34.85 3.31
-12 2 0 34.62 4.00
12 2 0 32.72 3.57
12 2 0 35.09 3.41
-14 -2 0 20.07 3.43
14 -2 0 25.70 3.90
14 -2 0 23.06 3.23
14 -2 0 20.41 3.29
14 2 0 24.69 3.56
-14 2 0 20.54 3.71
14 2 0 24.27 3.47
16 -2 0 9.37 3.13
-16 -2 0 5.28 2.81
16 -2 0 13.70 2.98
16 -2 0 16.61 3.00
16 2 0 12.87 3.19
16 2 0 14.43 3.04
-16 2 0 13.02 3.55
18 -2 0 -1.36 1.80
18 -2 0 1.16 2.34
-18 -2 0 4.88 2.37
18 -2 0 1.40 1.88
-18 2 0 4.90 3.11
18 2 0 -0.09 2.35
18 2 0 -0.25 1.93
20 -2 0 12.51 2.61
20 -2 0 10.37 2.77
-20 -2 0 8.47 2.72
20 -2 0 12.89 3.50
20 2 0 8.43 2.81
-20 2 0 8.19 3.27
20 2 0 4.27 2.36
22 -2 0 0.50 2.03
22 2 0 5.89 2.47
-22 2 0 0.09 2.24
22 2 0 1.18 1.67
24 -2 0 19.13 4.19
-24 2 0 7.08 2.57
24 2 0 8.86 2.73
24 2 0 6.44 2.08
1 -3 0 64.80 3.46
-1 3 0 71.26 3.44
1 3 0 66.49 3.28
3 -3 0 22.61 2.56
3 3 0 20.79 2.15
-3 3 0 16.39 1.72
3 3 0 15.63 1.57
3 3 0 18.80 1.61
3 3 0 21.75 1.82
3 3 0 17.91 1.66
-3 3 0 19.24 1.74
-3 3 0 23.27 2.39
-3 3 0 17.00 1.80
5 -3 0 135.50 4.02
5 -3 0 130.11 4.12
5 -3 0 135.09 4.18
-5 -3 0 139.16 4.04
-5 -3 0 129.92 4.03
5 -3 0 130.51 5.61
-5 -3 0 130.83 3.90
-5 -3 0 137.08 3.87
-5 3 0 131.12 4.74
-5 3 0 124.43 4.76
-5 3 0 125.47 4.57
5 3 0 130.95 4.50
5 3 0 119.95 4.58
-5 3 0 138.57 5.57
5 3 0 126.66 4.44
-7 -3 0 92.53 3.79
7 -3 0 118.51 4.43
7 -3 0 121.31 5.62
7 -3 0 113.76 4.17
-7 -3 0 91.84 3.94
-7 3 0 119.08 4.75
7 3 0 121.65 4.59
7 3 0 120.59 4.61
7 3 0 123.38 4.83
-7 3 0 118.07 4.92
-7 3 0 108.16 4.84
-9 -3 0 208.62 6.88
9 -3 0 193.76 6.55
9 -3 0 204.73 8.15
9 -3 0 186.89 6.80
-9 3 0 203.08 7.45
9 3 0 209.58 7.09
-9 3 0 209.20 7.44
-9 3 0 207.98 7.16
9 3 0 205.67 7.04
9 3 0 196.68 7.23
11 -3 0 207.36 7.50
11 -3 0 211.97 7.21
-11 -3 0 205.97 7.49
11 -3 0 204.85 8.59
11 3 0 202.23 7.80
-11 3 0 197.68 8.23
11 3 0 206.75 7.57
11 3 0 204.86 7.76
-11 3 0 212.25 8.04
-11 3 0 196.71 7.90
13 -3 0 41.39 3.65
13 -3 0 41.82 4.30
13 -3 0 47.42 3.48
-13 -3 0 42.09 3.59
-13 3 0 38.74 3.97
13 3 0 49.19 3.97
13 3 0 41.27 3.97
15 -3 0 8.86 3.13
-15 -3 0 4.82 2.28
15 -3 0 6.30 2.15
15 -3 0 8.74 2.44
-15 3 0 5.43 2.87
15 3 0 6.38 2.66
15 3 0 11.02 2.74
17 -3 0 1.69 2.54
17 -3 0 5.87 1.99
-17 -3 0 3.84 2.50
17 -3 0 4.20 2.06
17 3 0 1.68 2.37
17 3 0 3.70 2.22
-17 3 0 -1.71 2.59
19 -3 0 5.75 2.78
-19 3 0 3.09 3.07
19 3 0 7.51 3.08
19 3 0 5.41 2.55
21 -3 0 2.78 2.30
21 3 0 -1.20 1.60
-21 3 0 2.91 2.47
21 3 0 3.11 2.47
23 -3 0 4.54 2.51
23 3 0 5.45 2.10
23 3 0 0.67 1.96
-23 3 0 8.24 2.92
0 -4 0 35.20 2.92
0 4 0 29.97 2.59
2 -4 0 7.31 2.08
2 4 0 5.61 1.59
-2 4 0 6.71 1.17
-2 4 0 5.80 1.73
-2 4 0 4.77 1.19
-2 4 0 4.71 1.24
-2 4 0 4.89 1.17
4 -4 0 51.59 3.77
4 4 0 48.05 3.05
4 4 0 50.82 2.80
-4 4 0 55.13 2.75
4 4 0 52.57 2.63
-4 4 0 47.12 3.59
4 4 0 53.85 2.57
-4 4 0 55.60 2.66
-4 4 0 52.81 2.84
4 4 0 53.90 2.63
6 -4 0 154.54 6.66
-6 4 0 155.68 5.25
6 4 0 137.88 5.38
-6 4 0 152.80 5.43
6 4 0 157.29 5.26
-6 4 0 142.65 5.44
6 4 0 141.76 5.19
8 -4 0 21.01 2.07
8 -4 0 25.17 3.57
-8 -4 0 22.60 1.97
-8 -4 0 21.82 2.01
8 -4 0 22.35 1.95
-8 4 0 21.98 3.00
8 4 0 23.60 2.39
8 4 0 26.63 3.00
-8 4 0 20.61 2.62
-8 4 0 21.74 2.78
8 4 0 22.01 2.90
10 -4 0 113.75 4.58
10 -4 0 112.78 4.71
10 -4 0 125.84 6.41
10 4 0 123.27 5.15
-10 4 0 123.97 5.28
10 4 0 125.17 5.54
10 4 0 118.68 5.63
-10 4 0 120.27 5.79
-10 4 0 125.80 5.45
12 -4 0 61.78 3.84
-12 -4 0 66.70 3.82
-12 -4 0 68.88 3.77
12 -4 0 61.64 3.65
12 -4 0 54.88 4.59
-12 4 0 62.09 5.00
12 4 0 62.73 4.43
12 4 0 65.12 4.24
12 4 0 63.75 4.55
-12 4 0 60.69 4.53
-12 4 0 58.33 5.07
14 -4 0 3.84 2.59
14 -4 0 2.60 1.55
14 -4 0 3.54 1.74
-14 4 0 2.27 2.61
14 4 0 -0.61 1.81
14 4 0 4.60 2.35
16 -4 0 1.23 2.20
-16 4 0 3.10 2.71
16 4 0 -3.10 1.76
16 4 0 0.95 1.96
18 -4 0 10.15 3.07
18 4 0 6.75 2.76
18 4 0 13.53 3.00
-18 4 0 7.57 3.29
20 -4 0 1.71 2.05
-20 4 0 5.94 2.61
20 4 0 0.05 2.16
20 4 0 3.06 1.86
22 -4 0 9.17 2.57
22 4 0 9.31 2.78
22 4 0 7.81 2.34
-22 4 0 9.73 3.55
1 -5 0 2.02 1.78
1 5 0 -0.41 1.69
-1 5 0 1.74 1.88
3 -5 0 16.43 2.77
3 5 0 14.99 2.59
-3 5 0 13.27 1.83
3 5 0 14.40 1.58
3 5 0 13.85 1.66
-3 5 0 13.55 1.61
3 5 0 14.99 1.82
-3 5 0 13.11 1.66
3 5 0 15.19 1.70
5 -5 0 15.72 2.83
5 5 0 14.93 1.97
5 5 0 17.19 2.17
-5 5 0 14.15 2.17
-5 5 0 18.76 2.02
5 5 0 17.18 1.93
-5 5 0 15.40 1.90
7 -5 0 127.94 6.31
7 5 0 129.98 4.97
-7 5 0 128.35 5.41
7 5 0 123.87 5.21
-7 5 0 126.24 4.84
-7 5 0 129.69 5.08
7 5 0 124.84 4.98
9 -5 0 34.95 3.84
-9 5 0 35.44 2.51
9 5 0 27.74 2.86
9 5 0 36.92 3.30
-9 5 0 41.96 2.83
9 5 0 41.33 2.71
-9 5 0 35.64 3.44
11 -5 0 55.70 4.67
-11 5 0 63.77 3.68
11 5 0 59.38 4.07
-11 5 0 54.36 3.34
11 5 0 58.73 4.35
11 5 0 63.61 3.58
-11 5 0 53.62 4.36
13 -5 0 7.56 2.92
13 5 0 16.43 3.27
-13 5 0 6.58 2.92
13 5 0 13.54 2.95
15 -5 0 0.89 2.24
-15 5 0 2.23 2.66
15 5 0 3.45 2.35
15 5 0 -0.67 1.81
17 -5 0 3.15 2.32
17 5 0 1.73 1.86
17 5 0 0.95 2.21
-17 5 0 6.16 2.89
19 -5 0 4.17 2.30
19 5 0 3.25 2.29
-19 5 0 2.56 2.58
19 5 0 7.61 2.26
21 -5 0 8.70 2.53
-21 5 0 5.28 2.59
21 5 0 0.99 1.80
21 5 0 4.55 1.92
2 -6 0 73.97 4.49
-2 6 0 67.68 2.87
-2 6 0 70.75 2.78
2 6 0 76.09 2.80
2 6 0 62.88 2.81
2 6 0 64.80 2.97
-2 6 0 70.09 3.15
4 -6 0 11.79 2.67
4 6 0 15.27 2.00
-4 6 0 15.87 2.14
-4 6 0 17.17 1.58
4 6 0 17.57 1.63
-4 6 0 17.06 1.49
4 6 0 18.37 1.56
4 6 0 14.48 1.83
6 -6 0 -1.39 1.64
6 6 0 0.48 1.36
-6 6 0 1.32 1.62
6 6 0 -0.84 1.16
-6 6 0 4.66 1.03
6 6 0 3.71 0.99
8 -6 0 20.13 3.55
-8 6 0 24.52 2.10
-8 6 0 19.77 1.89
8 6 0 27.17 3.21
8 6 0 23.10 2.03
8 6 0 23.19 2.83
-8 6 0 22.92 3.15
10 -6 0 12.09 3.12
10 6 0 14.07 2.58
-10 6 0 12.13 2.98
10 6 0 14.75 2.75
12 -6 0 1.14 2.16
12 6 0 2.26 1.83
12 6 0 0.80 1.97
-12 6 0 -0.44 2.33
14 -6 0 4.57 2.25
14 6 0 1.67 2.05
14 6 0 -0.18 1.66
-14 6 0 3.51 2.75
16 -6 0 8.57 2.83
-16 6 0 11.54 3.40
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9 -1 -9 21.56 3.10
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7 -1 -9 10.43 2.32
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3 -1 -9 6.19 2.33
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-1 -1 9 52.00 4.33
1 -1 -9 57.44 4.09
1 1 -9 44.87 4.38
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1 -1 9 24.51 3.76
-1 -1 -9 23.21 3.56
1 -1 9 26.73 3.97
1 1 9 19.86 3.46
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1 1 9 24.69 3.89
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3 -1 9 21.76 3.71
3 -1 9 21.50 3.90
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3 1 9 25.01 3.97
3 1 9 28.68 4.05
5 -1 9 5.67 2.42
5 -1 9 9.95 3.08
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5 1 9 7.27 2.79
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7 -1 9 5.40 2.57
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9 -1 9 9.19 2.84
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11 -1 9 2.55 2.16
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13 -1 9 12.44 3.17
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24 -2 -9 4.63 1.61
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14 -2 -9 135.37 7.34
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2 -2 -9 45.29 3.39
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2 -2 9 6.41 2.60
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10 -2 9 17.82 3.45
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1 -3 9 11.72 3.05
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3 -3 9 10.88 3.02
3 -3 9 8.85 2.84
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15 7 -9 2.22 1.66
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11 7 -9 74.67 5.65
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1 7 9 8.04 1.57
1 7 9 4.30 1.24
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-24 -2 11 16.04 3.30
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-18 -2 11 33.33 4.72
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-18 2 11 33.23 4.61
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-16 -2 11 29.97 4.47
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-14 -2 11 63.14 5.25
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-12 -2 11 8.18 3.17
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-10 -2 11 74.03 5.65
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-8 -2 11 36.29 4.76
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-8 2 11 39.66 4.09
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-8 2 11 45.36 4.39
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-2 -2 11 35.43 4.66
-2 2 11 30.28 4.27
-2 2 11 29.83 4.45
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-2 2 -11 30.29 4.41
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-4 2 -11 33.08 4.57
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-7 -3 11 -0.11 2.11
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-1 -3 11 31.15 4.50
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1 -3 11 0.68 2.03
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-1 3 -11 1.80 2.61
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3 -3 11 19.13 3.75
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5 -3 11 4.13 2.39
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-5 3 -11 14.50 3.49
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6 4 -12 54.88 5.25
4 4 -12 18.72 3.52
-4 4 12 17.41 3.27
-4 4 12 22.63 3.45
2 4 -12 5.07 2.53
-2 4 12 7.06 2.27
-2 4 12 8.91 2.51
0 4 12 2.73 1.83
0 4 12 3.02 1.72
0 4 -12 8.40 2.75
2 4 12 9.13 2.45
2 4 12 0.45 1.62
-2 4 -12 3.68 2.45
19 -5 -12 -1.27 1.37
-19 5 12 3.87 2.05
19 5 -12 2.91 1.75
-19 5 12 5.28 2.19
19 5 -12 3.53 2.13
19 5 -12 3.18 2.17
17 -5 -12 7.58 2.31
-17 5 12 8.42 2.34
17 5 -12 10.25 2.84
-17 5 12 16.21 2.88
17 5 -12 1.67 1.85
17 5 -12 8.25 2.66
-15 5 12 11.38 2.39
-15 5 12 14.62 2.58
15 5 -12 14.74 3.27
13 5 -12 9.26 2.67
-13 5 12 2.92 1.87
-13 5 12 5.84 1.85
11 5 -12 16.44 3.58
-11 5 12 14.43 2.96
-11 5 12 16.44 2.80
-9 5 12 48.09 4.06
-9 5 12 48.60 3.89
9 5 -12 41.69 4.53
-7 5 12 28.09 3.63
-7 5 12 22.56 3.55
7 5 -12 25.33 4.19
-5 5 12 34.90 3.50
-5 5 12 43.53 3.61
5 5 -12 39.49 5.47
-3 5 12 6.02 1.86
-3 5 12 8.19 1.93
3 5 -12 9.44 2.91
1 5 -12 6.60 2.60
-1 5 12 7.00 2.10
-1 5 12 3.84 1.81
14 6 -12 5.56 2.31
-14 6 12 6.17 1.67
-14 6 12 8.25 1.79
12 6 -12 8.19 2.57
-12 6 12 5.91 1.55
10 6 -12 7.91 2.77
-10 6 12 7.35 1.76
-10 6 12 6.78 1.60
8 6 -12 1.35 2.15
-8 6 12 4.95 1.39
-8 6 12 8.95 1.85
6 6 -12 9.12 2.71
-6 6 12 5.17 1.56
-6 6 12 9.01 1.72
-4 6 12 8.39 1.84
-4 6 12 4.77 1.62
4 6 -12 5.21 2.31
-24 0 13 3.63 2.23
-22 0 13 6.86 2.39
-22 0 13 4.22 2.53
22 0 -13 1.76 1.03
20 0 -13 0.84 1.23
-20 0 13 4.24 2.27
-20 0 13 3.28 1.86
-18 0 13 4.11 2.42
-18 0 13 4.21 2.77
-16 0 13 3.14 1.95
-16 0 13 3.30 1.96
-14 0 13 3.47 2.12
-14 0 13 1.30 2.23
-12 0 13 0.96 1.93
-12 0 13 2.20 2.09
-10 0 13 -0.42 2.14
-10 0 13 3.36 2.20
-8 0 13 -1.02 1.87
-8 0 13 4.29 2.35
-6 0 13 2.32 2.14
-6 0 13 4.45 2.23
-4 0 13 2.59 2.18
-4 0 13 1.01 2.00
-2 0 13 0.71 2.10
-2 0 13 1.72 2.12
0 0 13 3.75 2.11
0 0 13 2.64 2.29
2 0 13 2.26 1.96
2 0 13 3.76 2.16
-23 -1 13 5.43 2.45
23 -1 -13 2.79 1.06
-23 -1 13 3.08 2.19
-23 1 13 2.65 2.00
-23 1 13 2.73 2.02
21 -1 -13 5.74 1.60
-21 -1 13 7.00 2.69
-21 -1 13 4.74 2.27
-21 1 13 3.52 2.27
-21 1 13 6.53 2.54
19 -1 -13 6.47 1.65
-19 -1 13 9.88 2.70
-19 -1 13 6.25 2.54
-19 1 13 3.98 2.38
-19 1 13 6.43 2.87
-17 -1 13 7.08 2.58
-17 -1 13 3.10 2.46
-17 1 13 4.00 2.23
-17 1 13 0.36 2.13
-15 -1 13 11.43 3.20
-15 -1 13 8.28 2.93
-15 1 13 12.25 3.00
-15 1 13 9.61 2.99
-13 -1 13 34.44 5.04
-13 -1 13 32.55 4.74
-13 1 13 33.52 4.57
-13 1 13 32.23 4.75
-11 -1 13 25.19 4.18
-11 -1 13 26.85 4.63
-11 1 13 19.99 4.02
-11 1 13 26.79 4.35
-9 -1 13 12.49 3.22
-9 -1 13 8.62 3.13
-9 1 13 10.87 3.01
-9 1 13 5.71 2.92
-7 -1 13 18.00 3.73
-7 -1 13 13.98 3.49
-7 1 13 22.23 3.96
-7 1 13 22.20 4.04
-5 -1 13 0.16 2.25
-5 -1 13 3.93 2.39
-5 1 13 1.44 2.05
-5 1 13 3.55 2.45
-3 -1 13 6.50 2.72
-3 -1 13 7.20 2.64
-3 1 13 6.75 2.49
-3 1 13 9.25 2.90
-1 -1 13 8.53 2.49
-1 -1 13 7.60 2.79
-1 1 13 6.18 2.55
-1 1 13 4.28 2.41
1 -1 13 2.98 2.06
1 -1 13 2.02 2.18
1 1 13 11.03 2.72
1 1 13 10.23 2.98
3 -1 13 10.94 2.80
3 -1 13 6.72 2.56
3 1 13 15.37 3.24
3 1 13 16.27 3.33
22 -2 -13 9.61 2.37
-22 -2 13 8.07 2.74
-22 -2 13 6.95 2.49
-22 2 13 5.35 2.39
-22 2 13 12.45 2.91
-20 -2 13 43.90 4.33
-20 -2 13 43.34 4.51
20 -2 -13 40.87 3.89
-20 2 13 36.73 5.16
-20 2 13 40.50 5.12
-18 -2 13 25.99 4.05
-18 -2 13 21.21 3.96
18 -2 -13 27.04 3.98
-18 2 13 19.79 3.74
-18 2 13 21.89 3.71
-16 -2 13 11.43 2.95
-16 -2 13 14.62 3.44
16 2 -13 10.54 2.71
-16 2 13 14.23 3.23
-16 2 13 12.57 3.11
-14 -2 13 38.38 5.29
-14 -2 13 37.90 5.01
-14 2 13 31.88 4.47
14 2 -13 39.70 4.00
-14 2 13 39.77 5.10
-12 -2 13 10.14 2.97
-12 -2 13 3.15 2.47
-12 2 13 5.70 2.44
-12 2 13 3.55 2.51
12 2 -13 10.42 2.87
-10 -2 13 6.63 2.79
-10 -2 13 4.09 2.40
10 2 -13 9.40 2.74
-10 2 13 10.36 2.93
-10 2 13 3.79 2.36
-8 -2 13 9.70 3.07
-8 -2 13 5.81 2.58
-8 2 13 0.17 1.91
8 2 -13 12.39 2.93
-8 2 13 2.79 2.24
-6 -2 13 23.03 4.29
-6 -2 13 27.00 4.34
-6 2 13 22.67 3.88
-6 2 13 25.61 4.25
6 2 -13 23.11 3.85
-4 -2 13 28.79 4.37
-4 -2 13 40.81 5.43
4 2 -13 29.62 4.35
-4 2 13 41.12 5.18
-4 2 13 27.16 4.53
-2 -2 13 5.30 2.39
-2 -2 13 4.60 2.46
-2 2 13 5.73 2.23
-2 2 13 2.93 2.35
0 -2 13 11.46 2.67
0 -2 13 10.57 2.66
0 2 13 7.89 2.46
0 2 13 11.59 2.78
2 -2 13 22.50 3.94
2 -2 13 25.48 3.92
2 2 13 17.40 3.30
2 2 13 14.96 3.08
21 -3 -13 5.31 1.75
21 3 -13 6.41 2.18
21 3 -13 9.34 2.46
-21 3 13 12.17 2.91
-21 3 13 8.02 2.37
21 3 -13 5.01 2.39
-19 -3 13 15.31 3.31
-19 -3 13 15.10 3.13
19 -3 -13 16.59 3.10
-19 3 13 15.33 3.25
-19 3 13 11.99 2.91
19 3 -13 16.13 3.59
19 3 -13 15.47 3.35
19 3 -13 14.14 3.01
-17 -3 13 3.50 2.12
-17 -3 13 6.85 2.64
17 3 -13 5.94 2.57
-17 3 13 3.88 2.04
-17 3 13 4.42 2.16
-15 -3 13 2.53 2.02
-15 -3 13 1.42 2.04
-15 3 13 2.63 1.81
-15 3 13 2.34 1.88
15 3 -13 6.18 2.59
-13 -3 13 20.57 3.69
-13 -3 13 14.13 3.22
-13 3 13 17.62 3.03
-13 3 13 21.29 3.68
13 3 -13 14.86 3.36
-11 -3 13 24.57 4.08
-11 -3 13 15.50 3.33
11 3 -13 22.03 4.03
-11 3 13 18.93 3.61
-11 3 13 18.42 3.29
-9 -3 13 1.77 2.10
-9 -3 13 7.40 2.42
-9 3 13 3.29 1.98
9 3 -13 8.74 2.74
-9 3 13 4.15 2.03
-7 -3 13 17.82 3.36
-7 -3 13 19.66 3.77
-7 3 13 25.19 3.98
-7 3 13 16.84 3.07
7 3 -13 20.79 3.76
-5 -3 13 5.60 2.57
-5 -3 13 9.56 2.64
-5 3 13 10.25 2.72
-5 3 13 8.89 2.52
5 3 -13 13.16 3.38
-3 -3 13 1.65 2.25
-3 -3 13 5.52 2.39
3 3 -13 3.93 2.81
-3 3 13 2.70 1.88
-3 3 13 3.34 2.17
-1 -3 13 4.49 2.04
-1 -3 13 3.20 2.16
1 3 -13 6.31 2.71
-1 3 13 3.09 1.88
-1 3 13 7.87 2.47
1 3 13 15.48 3.12
1 3 13 16.24 2.95
18 -4 -13 5.77 2.07
-18 4 13 6.60 2.28
-18 4 13 1.40 1.79
18 4 -13 4.81 2.19
-16 4 13 8.32 2.18
16 4 -13 6.98 2.47
-16 4 13 6.97 2.31
-14 4 13 13.94 2.64
-14 4 13 16.10 3.18
14 4 -13 16.48 3.22
-12 4 13 14.93 3.26
-12 4 13 15.02 3.00
12 4 -13 18.36 3.55
-10 4 13 6.01 2.29
10 4 -13 10.41 2.91
-10 4 13 11.00 2.91
8 4 -13 10.28 2.98
-8 4 13 10.93 2.97
-8 4 13 10.71 2.57
6 4 -13 4.14 2.23
-6 4 13 3.71 1.87
-4 4 13 4.83 2.08
-4 4 13 2.14 1.72
4 4 -13 6.90 2.58
-2 4 13 36.56 3.68
-2 4 13 31.30 4.50
2 4 -13 30.12 4.56
15 5 -13 39.21 5.24
-15 5 13 31.83 4.15
-15 5 13 38.18 3.71
13 5 -13 8.92 2.77
-13 5 13 5.37 1.88
-13 5 13 5.44 1.69
-11 5 13 7.99 2.16
11 5 -13 5.92 2.69
-11 5 13 7.02 2.08
9 5 -13 32.97 4.86
-9 5 13 35.14 3.38
-9 5 13 32.04 3.36
-7 5 13 14.21 2.67
-7 5 13 20.97 3.18
7 5 -13 16.35 3.60
5 5 -13 4.70 2.49
-5 5 13 5.49 1.94
-5 5 13 3.93 1.80
-20 0 14 9.31 2.76
-20 0 14 4.65 2.14
-18 0 14 40.84 4.17
-18 0 14 41.11 4.49
-16 0 14 50.21 5.03
-16 0 14 59.75 5.11
-14 0 14 4.91 2.65
-14 0 14 7.21 2.89
-12 0 14 60.83 5.45
-12 0 14 53.19 5.01
-10 0 14 45.93 4.72
-10 0 14 46.38 5.97
-8 0 14 0.97 2.38
-8 0 14 2.21 2.27
-6 0 14 13.05 3.58
-6 0 14 14.79 3.50
-4 0 14 14.52 3.24
-4 0 14 20.45 3.82
-2 0 14 21.22 3.60
-2 0 14 13.98 3.40
0 0 14 9.36 2.46
0 0 14 7.52 2.17
-21 -1 14 8.03 2.87
21 -1 -14 12.29 2.51
-21 -1 14 8.99 2.83
-21 1 14 18.69 3.59
-21 1 14 20.14 3.59
-19 -1 14 1.40 1.86
-19 -1 14 5.42 2.11
-19 1 14 5.65 2.48
-19 1 14 6.61 2.23
-17 -1 14 48.03 5.03
-17 -1 14 54.47 4.96
-17 1 14 52.02 4.73
-17 1 14 53.25 5.06
-15 -1 14 11.44 3.19
-15 -1 14 13.64 3.20
-15 1 14 8.78 3.18
-15 1 14 7.05 2.79
-13 -1 14 6.38 2.76
-13 -1 14 6.60 2.67
-13 1 14 9.82 2.70
-13 1 14 8.18 2.78
-11 -1 14 64.23 5.59
-11 -1 14 53.85 4.99
-11 1 14 71.11 5.69
-11 1 14 56.31 4.97
-9 -1 14 37.38 5.15
-9 -1 14 41.92 5.29
-9 1 14 40.43 5.14
-9 1 14 42.48 5.49
-7 -1 14 10.36 3.05
-7 -1 14 8.74 2.78
-7 1 14 11.65 3.23
-7 1 14 10.59 3.25
-5 -1 14 6.12 2.49
-5 -1 14 0.01 1.99
-5 1 14 2.93 2.34
-5 1 14 4.61 2.28
-3 -1 14 2.58 1.88
-3 -1 14 4.45 2.39
-3 1 14 2.39 1.77
-3 1 14 7.30 2.36
-1 -1 14 0.87 1.87
-1 -1 14 2.36 2.13
-1 1 14 4.83 2.05
-1 1 14 4.74 2.19
-20 -2 14 12.80 3.20
-20 -2 14 20.03 3.46
-20 2 14 19.11 3.44
-20 2 14 17.72 3.37
-18 -2 14 1.20 2.16
-18 -2 14 7.31 2.64
-18 2 14 6.96 2.34
-18 2 14 3.00 2.27
-16 -2 14 3.02 1.95
-16 -2 14 6.31 2.29
-16 2 14 4.92 2.12
-16 2 14 4.87 2.15
-14 -2 14 2.91 2.04
-14 -2 14 4.47 2.29
-14 2 14 6.55 2.53
-14 2 14 4.75 1.99
-12 -2 14 5.95 2.39
-12 -2 14 5.82 2.68
-12 2 14 9.46 2.86
-12 2 14 8.21 2.49
-10 -2 14 26.40 4.37
-10 -2 14 24.28 4.03
-10 2 14 30.34 4.74
-10 2 14 29.61 4.27
-8 -2 14 6.94 2.60
-8 -2 14 10.89 3.01
-8 2 14 10.53 2.88
-8 2 14 7.31 2.48
-6 -2 14 24.43 4.09
-6 -2 14 26.53 4.43
-6 2 14 30.76 4.51
-6 2 14 24.41 4.05
-4 -2 14 6.19 2.42
-4 -2 14 9.30 2.60
-4 2 14 5.68 2.40
-4 2 14 6.20 2.47
-2 -2 14 3.62 2.20
-2 -2 14 9.28 2.55
-2 2 14 5.65 2.33
-2 2 14 4.93 2.20
-17 -3 14 2.00 1.75
-17 -3 14 3.52 2.21
-17 3 14 4.50 2.16
-17 3 14 4.63 2.13
-15 -3 14 5.67 2.48
-15 -3 14 6.64 2.35
15 3 -14 8.67 2.60
-15 3 14 11.08 2.56
-15 3 14 3.52 2.01
-13 -3 14 3.41 2.11
-13 -3 14 2.46 2.31
-13 3 14 7.39 2.29
-13 3 14 7.35 2.26
13 3 -14 9.23 2.78
-11 -3 14 4.02 2.27
-11 -3 14 4.19 2.43
-11 3 14 0.14 1.62
-11 3 14 6.96 2.12
11 3 -14 5.25 2.53
-9 -3 14 2.56 2.13
-9 -3 14 4.05 2.41
-9 3 14 4.34 1.98
9 3 -14 7.48 2.52
-9 3 14 5.42 2.21
-7 -3 14 35.81 5.01
-7 -3 14 28.50 4.31
7 3 -14 31.61 4.56
-7 3 14 34.98 4.69
-7 3 14 28.78 4.39
-5 -3 14 52.76 4.72
-5 -3 14 57.28 5.19
-5 3 14 50.46 4.75
-5 3 14 58.58 4.88
-3 3 14 9.84 2.35
-3 3 14 12.83 2.76
-14 4 14 6.29 2.13
-14 4 14 4.83 2.07
14 4 -14 8.71 2.61
12 4 -14 7.26 2.61
-12 4 14 6.16 2.32
-12 4 14 4.92 2.09
10 4 -14 7.46 2.44
-10 4 14 5.72 2.15
-10 4 14 3.34 2.06
-8 4 14 16.09 3.09
8 4 -14 9.10 2.73
-8 4 14 16.01 3.10
-18 0 15 3.07 1.79
-16 0 15 5.59 2.01
-16 0 15 2.25 1.93
-14 0 15 6.48 2.53
-14 0 15 3.07 1.74
-12 0 15 4.82 2.08
-12 0 15 6.71 2.52
-10 0 15 4.49 1.95
-10 0 15 1.03 1.91
-8 0 15 4.65 2.04
-8 0 15 1.19 1.83
-6 0 15 2.83 1.94
-6 0 15 3.97 1.95
-17 -1 15 14.57 2.98
-17 1 15 12.41 2.85
-17 1 15 16.56 3.13
-15 -1 15 17.23 3.47
-15 -1 15 25.21 4.33
-15 1 15 20.83 3.83
-15 1 15 18.89 3.59
-13 -1 15 15.17 3.33
-13 -1 15 4.31 2.37
-13 1 15 11.43 2.82
-13 1 15 11.67 3.10
-11 -1 15 3.67 1.93
-11 -1 15 1.93 2.05
-11 1 15 4.31 2.16
-11 1 15 4.57 1.97
-9 -1 15 4.77 2.53
-9 -1 15 9.93 2.77
-9 1 15 11.91 3.12
-9 1 15 10.10 2.62
-7 -1 15 24.18 4.27
-7 -1 15 25.53 4.20
-7 1 15 24.03 4.04
-7 1 15 13.08 2.85
-14 -2 15 24.76 4.10
-14 -2 15 29.16 4.75
-14 2 15 29.38 4.34
-14 2 15 28.79 4.44
-12 -2 15 3.27 2.07
-12 -2 15 7.15 2.37
-12 2 15 5.95 2.20
-12 2 15 3.63 2.06
-10 -2 15 17.73 3.65
-10 2 15 20.39 3.40
-10 2 15 14.74 3.19
-8 -2 15 18.84 3.95
-8 2 15 26.62 4.23
-8 2 15 27.83 4.25
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 3519
_shelx_res_file
;
5308.res created by SHELXL-2014/7
TITL 5308 in C2c #9
REM reset to Cc #9
CELL 0.71073 22.8693 8.3212 12.5627 90 115.3477 90
ZERR 4 0.0035 0.0012 0.0019 0 0.0043 0
LATT 7
SYMM +X,-Y,0.5+Z
SFAC C H N O S Zn
UNIT 72 88 8 16 16 4
EQIV $1 0.5-X,-0.5+Y,0.5-Z
EQIV $2 1-X,1-Y,1-Z
EQIV $3 0.5+X,1.5-Y,0.5+Z
EQIV $4 1-X,+Y,0.5-Z
ISOR 0.01 0.02 N1
L.S. 6
PLAN 20
SIZE 0.04 0.36 0.42
TEMP -173
HTAB C3 O5_$1
HTAB C7 O2_$2
HTAB C8 O2_$2
HTAB C8 O5_$3
HTAB C4 O2_$1
HTAB C7 S1_$2
HTAB C7 S2_$4
BOND
MORE -1
BOND $H
CONF
fmap 2
acta 52
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM
REM
REM
WGHT 0.000000 39.023598
BASF 0.00271
FVAR 0.08865
ZN1 6 0.500000 0.630858 0.250000 10.50000 0.01366 0.00296 =
0.01183 0.00000 0.00836 0.00000
S1 5 0.443292 0.507001 0.339783 11.00000 0.01688 0.01597 =
0.01805 0.00307 0.00913 -0.00205
S2 5 0.360080 0.454083 0.080275 11.00000 0.02854 0.01976 =
0.01977 -0.00255 0.01579 -0.00274
O2 4 0.333996 0.374780 0.259804 11.00000 0.01783 0.02237 =
0.02326 0.00291 0.01118 -0.00232
O5 4 0.215462 0.412299 0.283272 11.00000 0.02237 0.01581 =
0.02347 0.00227 0.01337 -0.00086
N1 3 0.539581 0.824496 0.363375 11.00000 0.01557 0.00264 =
0.01658 -0.00439 0.01105 -0.00426
C1 1 0.374980 0.440485 0.220777 11.00000 0.01914 0.00716 =
0.02207 0.00365 0.01115 0.00373
C3 1 0.271689 0.315118 0.175039 11.00000 0.01953 0.01916 =
0.01715 -0.00513 0.00779 -0.00624
AFIX 23
H3A 2 0.277464 0.220802 0.132454 11.00000 -1.20000
H3B 2 0.248138 0.399576 0.116942 11.00000 -1.20000
AFIX 0
C4 1 0.235050 0.268773 0.245494 11.00000 0.01979 0.01425 =
0.02335 -0.00118 0.00899 -0.00507
AFIX 23
H4A 2 0.196628 0.203849 0.196435 11.00000 -1.20000
H4B 2 0.262999 0.203750 0.314614 11.00000 -1.20000
AFIX 0
C6 1 0.181472 0.377543 0.352059 11.00000 0.02777 0.02878 =
0.03821 0.01466 0.02189 0.00938
AFIX 137
H6A 2 0.144064 0.309440 0.306685 11.00000 -1.50000
H6B 2 0.166637 0.478026 0.373053 11.00000 -1.50000
H6C 2 0.210218 0.321139 0.423990 11.00000 -1.50000
AFIX 0
C7 1 0.576441 0.814611 0.479761 11.00000 0.01682 0.01761 =
0.02045 -0.00325 0.01300 -0.00204
AFIX 43
H7 2 0.590476 0.711648 0.513811 11.00000 -1.20000
AFIX 0
C8 1 0.594824 0.948060 0.552129 11.00000 0.02458 0.02063 =
0.01621 -0.00277 0.01275 -0.00605
AFIX 43
H8 2 0.620439 0.937157 0.634466 11.00000 -1.20000
AFIX 0
C9 1 0.575143 1.097239 0.502096 11.00000 0.02131 0.01768 =
0.02993 -0.01419 0.01535 -0.00844
AFIX 43
H9 2 0.587387 1.191339 0.549424 11.00000 -1.20000
AFIX 0
C10 1 0.537149 1.108434 0.381518 11.00000 0.02010 0.00600 =
0.03246 -0.00529 0.01309 -0.00177
AFIX 43
H10 2 0.522923 1.210262 0.345501 11.00000 -1.20000
AFIX 0
C11 1 0.520432 0.970827 0.315138 11.00000 0.01246 0.00375 =
0.02112 -0.00196 0.01052 -0.00207
HKLF 4
REM 5308 in C2c #9
REM R1 = 0.0865 for 1954 Fo > 4sig(Fo) and 0.0934 for all 2119 data
REM 134 parameters refined using 6 restraints
END
WGHT 0.0000 39.0297
REM Highest difference peak 0.545, deepest hole -1.003, 1-sigma level 0.133
Q1 1 0.4504 1.1523 0.3330 11.00000 0.05 0.54
Q2 1 0.5225 0.6857 0.3210 11.00000 0.05 0.54
Q3 1 0.3065 0.4892 0.1656 11.00000 0.05 0.52
Q4 1 0.5302 0.5990 0.3294 11.00000 0.05 0.46
Q5 1 0.5000 0.9611 0.2500 10.50000 0.05 0.45
Q6 1 0.3795 0.4351 0.1636 11.00000 0.05 0.44
Q7 1 0.4327 0.6783 0.3349 11.00000 0.05 0.43
Q8 1 0.4493 0.4866 0.1165 11.00000 0.05 0.43
Q9 1 0.5004 1.0846 0.5016 11.00000 0.05 0.42
Q10 1 0.2966 0.4055 0.2274 11.00000 0.05 0.42
Q11 1 0.1435 0.2064 0.4351 11.00000 0.05 0.41
Q12 1 0.2536 0.3103 0.2104 11.00000 0.05 0.41
Q13 1 0.1803 0.2438 0.5284 11.00000 0.05 0.41
Q14 1 0.1025 0.4990 0.3396 11.00000 0.05 0.41
Q15 1 0.6103 1.2607 0.5829 11.00000 0.05 0.41
Q16 1 0.5604 0.8449 0.4189 11.00000 0.05 0.41
Q17 1 0.5726 0.4991 0.4931 11.00000 0.05 0.41
Q18 1 0.5201 1.3907 0.3057 11.00000 0.05 0.39
Q19 1 0.2187 0.1319 0.3207 11.00000 0.05 0.39
Q20 1 0.4494 0.3138 0.3231 11.00000 0.05 0.39
;
_shelx_res_checksum 19572
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, 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
Zn Zn1 0.5000 0.63086(13) 0.2500 0.0085(3) Uani d 1
S S1 0.44329(8) 0.5070(2) 0.33978(16) 0.0164(4) Uani d 1
S S2 0.36008(9) 0.4541(2) 0.08028(17) 0.0208(4) Uani d 1
O O2 0.3340(2) 0.3748(7) 0.2598(4) 0.0203(11) Uani d 1
O O5 0.2155(2) 0.4123(6) 0.2833(4) 0.0193(11) Uani d 1
N N1 0.5396(3) 0.8245(6) 0.3634(5) 0.0101(11) Uani d 1
C C1 0.3750(3) 0.4405(8) 0.2208(6) 0.0153(15) Uani d 1
C C3 0.2717(3) 0.3151(9) 0.1750(6) 0.0186(16) Uani d 1
H H3A 0.2775 0.2208 0.1325 0.022 Uiso calc 1
H H3B 0.2481 0.3996 0.1169 0.022 Uiso calc 1
C C4 0.2350(4) 0.2688(9) 0.2455(7) 0.0192(16) Uani d 1
H H4A 0.1966 0.2038 0.1964 0.023 Uiso calc 1
H H4B 0.2630 0.2037 0.3146 0.023 Uiso calc 1
C C6 0.1815(4) 0.3775(11) 0.3521(7) 0.0289(19) Uani d 1
H H6A 0.1441 0.3094 0.3067 0.043 Uiso calc 1
H H6B 0.1666 0.4780 0.3731 0.043 Uiso calc 1
H H6C 0.2102 0.3211 0.4240 0.043 Uiso calc 1
C C7 0.5764(3) 0.8146(9) 0.4798(6) 0.0165(15) Uani d 1
H H7 0.5905 0.7116 0.5138 0.020 Uiso calc 1
C C8 0.5948(4) 0.9481(9) 0.5521(6) 0.0191(16) Uani d 1
H H8 0.6204 0.9372 0.6345 0.023 Uiso calc 1
C C9 0.5751(4) 1.0972(9) 0.5021(7) 0.0214(17) Uani d 1
H H9 0.5874 1.1913 0.5494 0.026 Uiso calc 1
C C10 0.5371(3) 1.1084(8) 0.3815(7) 0.0189(16) Uani d 1
H H10 0.5229 1.2103 0.3455 0.023 Uiso calc 1
C C11 0.5204(3) 0.9708(8) 0.3151(6) 0.0113(14) Uani 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 0.0137(6) 0.0030(5) 0.0118(6) 0.000 0.0084(4) 0.000
S1 0.0169(9) 0.0160(9) 0.0181(9) -0.0021(7) 0.0091(7) 0.0031(7)
S2 0.0285(10) 0.0198(10) 0.0198(10) -0.0027(8) 0.0158(8) -0.0026(8)
O2 0.018(3) 0.022(3) 0.023(3) -0.002(2) 0.011(2) 0.003(2)
O5 0.022(3) 0.016(3) 0.023(3) -0.001(2) 0.013(2) 0.002(2)
N1 0.016(3) 0.003(3) 0.017(3) -0.004(2) 0.011(2) -0.004(2)
C1 0.019(4) 0.007(3) 0.022(4) 0.004(3) 0.011(3) 0.004(3)
C3 0.020(4) 0.019(4) 0.017(4) -0.006(3) 0.008(3) -0.005(3)
C4 0.020(4) 0.014(4) 0.023(4) -0.005(3) 0.009(3) -0.001(3)
C6 0.028(4) 0.029(4) 0.038(5) 0.009(4) 0.022(4) 0.015(4)
C7 0.017(4) 0.018(4) 0.020(4) -0.002(3) 0.013(3) -0.003(3)
C8 0.025(4) 0.021(4) 0.016(4) -0.006(3) 0.013(3) -0.003(3)
C9 0.021(4) 0.018(4) 0.030(4) -0.008(3) 0.015(3) -0.014(3)
C10 0.020(4) 0.006(3) 0.032(4) -0.002(3) 0.013(3) -0.005(3)
C11 0.012(3) 0.004(3) 0.021(4) -0.002(3) 0.011(3) -0.002(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
S1 Zn1 S1 6_656 . 126.64(10) y
N1 Zn1 S1 6_656 . 120.78(15) y
N1 Zn1 S1 . 6_656 120.78(15) y
N1 Zn1 S1 . . 100.54(15) y
N1 Zn1 S1 6_656 6_656 100.54(15) y
N1 Zn1 N1 . 6_656 78.7(3) y
C1 S1 Zn1 . . 102.2(2) ?
C1 O2 C3 . . 119.3(5) ?
C6 O5 C4 . . 111.4(6) ?
C7 N1 Zn1 . . 125.7(5) ?
C7 N1 C11 . . 118.5(6) ?
C11 N1 Zn1 . . 115.4(4) ?
S2 C1 S1 . . 126.8(4) ?
O2 C1 S1 . . 109.1(5) ?
O2 C1 S2 . . 124.0(5) ?
O2 C3 H3A . . 110.5 ?
O2 C3 H3B . . 110.5 ?
O2 C3 C4 . . 105.9(6) ?
H3A C3 H3B . . 108.7 ?
C4 C3 H3A . . 110.5 ?
C4 C3 H3B . . 110.5 ?
O5 C4 C3 . . 108.3(6) ?
O5 C4 H4A . . 110.0 ?
O5 C4 H4B . . 110.0 ?
C3 C4 H4A . . 110.0 ?
C3 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
O5 C6 H6A . . 109.5 ?
O5 C6 H6B . . 109.5 ?
O5 C6 H6C . . 109.5 ?
H6A C6 H6B . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
N1 C7 H7 . . 118.7 ?
N1 C7 C8 . . 122.7(7) ?
C8 C7 H7 . . 118.7 ?
C7 C8 H8 . . 120.8 ?
C9 C8 C7 . . 118.4(7) ?
C9 C8 H8 . . 120.8 ?
C8 C9 H9 . . 120.4 ?
C8 C9 C10 . . 119.2(7) ?
C10 C9 H9 . . 120.4 ?
C9 C10 H10 . . 120.4 ?
C11 C10 C9 . . 119.2(7) ?
C11 C10 H10 . . 120.4 ?
N1 C11 C10 . . 121.9(6) ?
N1 C11 C11 . 6_656 115.0(4) ?
C10 C11 C11 . 6_656 123.1(4) ?
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 . 2.2954(18) y
Zn1 S1 6_656 2.2954(18) y
Zn1 N1 6_656 2.083(5) y
Zn1 N1 . 2.083(5) y
S1 C1 . 1.727(7) ?
S2 C1 . 1.652(7) ?
O2 C1 . 1.346(8) ?
O2 C3 . 1.453(8) ?
O5 C4 . 1.426(9) ?
O5 C6 . 1.418(8) ?
N1 C7 . 1.342(9) ?
N1 C11 . 1.347(8) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.506(10) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7 . 0.9500 ?
C7 C8 . 1.382(10) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.377(11) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.390(11) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.371(9) ?
C11 C11 6_656 1.497(13) ?
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
C8 H8 O5 4_565 0.95 2.51 3.246(9) 134.1
C7 H7 S2 6_656 0.95 2.90 3.552(7) 126.8
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_4
_geom_torsion
Zn1 S1 C1 S2 . 4.2(5)
Zn1 S1 C1 O2 . -175.3(4)
Zn1 N1 C7 C8 . -172.1(5)
Zn1 N1 C11 C10 . 173.2(5)
Zn1 N1 C11 C11 6_656 -6.4(9)
O2 C3 C4 O5 . 73.0(7)
N1 C7 C8 C9 . -0.9(10)
C1 O2 C3 C4 . -173.4(6)
C3 O2 C1 S1 . 177.8(5)
C3 O2 C1 S2 . -1.8(9)
C6 O5 C4 C3 . -179.0(6)
C7 N1 C11 C10 . -0.5(9)
C7 N1 C11 C11 6_656 179.9(6)
C7 C8 C9 C10 . 0.7(10)
C8 C9 C10 C11 . -0.3(10)
C9 C10 C11 N1 . 0.2(10)
C9 C10 C11 C11 6_656 179.8(7)
C11 N1 C7 C8 . 0.8(10)
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(10)
2 0(10)
_cod_database_fobs_code 2243198