#------------------------------------------------------------------------------
#$Date: 2021-07-29 08:54:49 +0300 (Thu, 29 Jul 2021) $
#$Revision: 267816 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243881.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_2243881
loop_
_publ_author_name
'Tan, Ming Yueh'
'Kwong, Huey Chong'
'Crouse, Karen A.'
'Ravoof, Thahira B. S. A.'
'Tiekink, Edward R. T.'
_publ_section_title
;
Bis{N'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II):
crystal structure, Hirshfeld surface analysis and computational study
;
_journal_coeditor_code MW2178
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first 839
_journal_page_last 846
_journal_paper_doi 10.1107/S2056989021007398
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac '[Zn (C22 H17 N4 O2 S1)2]'
_chemical_formula_moiety 'C44 H34 N8 O4 S2 Zn'
_chemical_formula_sum 'C44 H34 N8 O4 S2 Zn'
_chemical_formula_weight 868.28
_chemical_name_systematic
Bis{N'-[3-(4-nitrophenyl)-1-phenylprop-2-en-1-ylidene]-N-phenylcarbamimidothioato}zinc(II)
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2018/3
_cell_angle_alpha 90
_cell_angle_beta 107.841(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.4029(4)
_cell_length_b 15.8310(4)
_cell_length_c 19.6257(6)
_cell_measurement_reflns_used 5987
_cell_measurement_temperature 100(2)
_cell_measurement_theta_max 28.7873
_cell_measurement_theta_min 2.1871
_cell_volume 3964.0(2)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2012)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device Area
_diffrn_measurement_device_type 'Oxford Diffraction Gemini'
_diffrn_measurement_method \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0323
_diffrn_reflns_av_unetI/netI 0.0465
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -26
_diffrn_reflns_number 17644
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.851
_diffrn_reflns_theta_min 2.192
_exptl_absorpt_coefficient_mu 0.781
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.86486
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2012)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.455
_exptl_crystal_description prism
_exptl_crystal_F_000 1792
_exptl_crystal_size_max 0.340
_exptl_crystal_size_mid 0.170
_exptl_crystal_size_min 0.120
_refine_diff_density_max 0.357
_refine_diff_density_min -0.397
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.015
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 540
_refine_ls_number_reflns 8932
_refine_ls_number_restraints 2
_refine_ls_restrained_S_all 1.015
_refine_ls_R_factor_all 0.0517
_refine_ls_R_factor_gt 0.0363
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.7875P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0782
_refine_ls_wR_factor_ref 0.0859
_reflns_number_gt 7199
_reflns_number_total 8932
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file mw2178sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2243881
_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 0.777
_shelx_estimated_absorpt_t_max 0.912
_shelx_hkl_file
;
0 0 3 -0.10 0.20
0 0 4 573.23 12.54
0 0 5 0.09 0.32
0 0 6 463.25 10.65
0 0 7 -0.36 0.36
0 0 8 224.20 6.09
0 0 9 0.24 0.41
0 0 10 5.16 0.78
0 0 11 -0.52 0.52
0 0 12 87.88 3.58
0 0 13 0.36 0.53
0 0 14 36.02 2.32
0 0 15 0.71 0.64
0 0 16 39.21 2.64
0 0 17 -0.74 0.81
0 0 18 -0.65 0.98
0 0 19 -0.29 0.91
0 0 20 0.43 0.82
0 0 21 0.75 0.82
0 0 22 43.59 3.42
0 0 23 -1.04 1.07
0 1 2 15.55 0.59
0 -1 2 15.35 0.63
0 -1 -2 14.82 0.59
0 1 3 80.89 2.15
0 -1 3 79.15 2.19
0 -1 -3 78.16 2.09
0 1 4 618.32 13.58
0 -1 -4 647.45 13.50
0 -1 4 608.16 13.67
0 -1 5 170.17 4.43
0 -1 -5 173.95 4.23
0 1 5 165.47 4.36
0 1 6 192.75 5.14
0 -1 6 205.73 5.24
0 1 7 115.33 3.51
0 -1 7 115.78 3.60
0 1 8 295.59 7.55
0 -1 8 297.13 7.61
0 -1 9 163.37 5.03
0 1 9 173.34 5.01
0 1 10 133.17 4.35
0 -1 10 133.62 4.42
0 1 11 0.99 0.57
0 -1 11 0.84 0.59
0 -1 12 65.62 3.03
0 1 12 65.72 3.00
0 1 13 2.22 0.67
0 -1 13 1.61 0.67
0 -1 14 3.73 0.87
0 1 14 3.64 0.83
0 1 15 17.83 1.74
0 -1 15 18.32 1.75
0 -1 16 0.70 0.76
0 1 16 0.53 0.61
0 1 17 36.23 2.63
0 -1 17 33.77 2.54
0 -1 18 69.38 3.88
0 1 18 78.57 4.03
0 -1 19 103.81 5.05
0 1 19 115.10 5.17
0 -1 20 18.94 2.11
0 1 20 21.71 2.26
0 1 21 72.51 4.28
0 -1 21 70.68 4.27
0 1 22 1.26 1.05
0 -1 22 0.52 0.91
0 1 23 2.74 1.11
0 -1 23 1.98 1.23
0 -2 1 700.58 14.70
0 -2 -2 83.80 2.19
0 -2 2 81.81 2.15
0 -2 3 0.86 0.26
0 -2 -3 0.94 0.25
0 2 3 1.07 0.24
0 -2 -3 1.04 0.23
0 2 4 0.98 0.27
0 -2 4 0.89 0.30
0 -2 -4 0.82 0.27
0 -2 -4 0.90 0.29
0 -2 -5 58.33 1.94
0 2 5 54.38 1.89
0 -2 -5 57.84 1.88
0 -2 5 54.67 1.99
0 -2 6 63.50 2.28
0 2 6 62.02 2.19
0 -2 7 45.30 1.96
0 2 7 45.82 1.88
0 -2 8 6.81 0.81
0 2 8 4.40 0.64
0 2 9 142.53 4.35
0 -2 9 136.18 4.41
0 -2 10 -0.15 0.45
0 2 10 -0.14 0.51
0 -2 11 188.35 5.87
0 2 11 192.16 5.79
0 -2 12 4.11 0.82
0 2 12 5.21 0.87
0 -2 13 37.99 2.35
0 2 13 41.07 2.41
0 -2 14 55.56 2.98
0 2 14 52.16 2.80
0 -2 15 16.31 1.63
0 2 15 15.47 1.59
0 2 16 33.88 2.42
0 -2 16 34.35 2.50
0 -2 17 1.07 0.69
0 2 17 1.17 0.76
0 -2 18 -0.82 1.00
0 2 18 -0.64 1.02
0 2 19 11.89 1.60
0 -2 19 10.32 1.60
0 -2 20 2.84 0.98
0 2 20 0.80 0.89
0 2 21 54.55 3.64
0 -2 21 55.58 3.83
0 2 22 31.60 2.87
0 -2 22 36.79 3.25
0 2 23 25.64 2.64
0 -2 23 24.75 2.72
0 -3 0 0.10 0.13
0 -3 1 114.15 2.75
0 3 -1 115.37 2.77
0 3 -2 251.19 5.64
0 -3 -2 264.79 5.83
0 -3 -3 7.36 0.55
0 -3 -3 6.72 0.45
0 -3 3 5.52 0.50
0 3 -3 7.07 0.54
0 -3 4 4.07 0.49
0 -3 -4 5.00 0.45
0 -3 -5 2.61 0.41
0 3 5 2.43 0.41
0 3 5 2.57 0.39
0 -3 5 2.71 0.48
0 3 6 6.16 0.61
0 -3 6 4.92 0.61
0 3 6 5.38 0.58
0 -3 7 14.02 1.07
0 3 7 14.08 0.96
0 -3 8 159.43 4.78
0 3 8 159.98 4.60
0 3 9 107.05 3.61
0 -3 9 106.72 3.76
0 3 10 31.71 1.80
0 -3 10 32.81 1.97
0 3 11 5.18 0.80
0 -3 11 5.37 0.92
0 -3 12 105.11 4.10
0 3 12 105.20 3.96
0 3 13 2.64 0.76
0 -3 13 1.67 0.57
0 -3 14 -0.39 0.66
0 3 14 0.08 0.60
0 3 15 5.23 1.00
0 -3 15 6.09 1.12
0 3 16 84.89 3.97
0 -3 16 83.59 4.09
0 -3 17 124.69 5.32
0 3 17 127.73 5.19
0 -3 18 102.31 4.91
0 3 18 105.27 4.76
0 -3 19 0.16 0.88
0 3 19 0.55 0.86
0 -3 20 70.44 4.18
0 3 20 64.38 3.89
0 3 21 1.93 1.11
0 -3 21 1.89 1.15
0 3 22 1.40 1.18
0 -3 22 -0.10 1.18
0 -3 23 5.93 1.63
0 -4 0 38.68 1.16
0 4 -1 251.56 5.53
0 -4 1 235.95 5.49
0 4 -2 13.26 0.69
0 -4 2 12.67 0.69
0 -4 -3 14.08 0.67
0 -4 3 12.76 0.75
0 4 -3 12.53 0.76
0 -4 -4 56.74 1.77
0 -4 4 51.29 1.88
0 -4 -5 23.35 1.09
0 4 5 20.66 1.18
0 -4 5 21.24 1.17
0 -4 6 33.65 1.60
0 4 6 32.11 1.55
0 4 7 115.20 3.54
0 -4 7 108.99 3.59
0 4 7 114.16 3.42
0 4 8 259.00 6.73
0 4 8 261.57 6.78
0 -4 8 259.65 6.99
0 -4 9 2.77 0.60
0 4 9 2.15 0.58
0 -4 10 105.23 3.87
0 4 10 105.09 3.65
0 -4 11 45.02 2.44
0 4 11 46.98 2.31
0 -4 12 26.27 1.89
0 4 12 26.51 1.76
0 4 13 34.71 2.12
0 -4 13 33.78 2.25
0 -4 14 206.92 6.88
0 4 14 205.60 6.56
0 4 15 11.04 1.37
0 -4 15 14.78 1.61
0 -4 16 0.05 0.69
0 4 16 1.30 0.80
0 4 17 0.19 0.71
0 -4 17 0.14 0.78
0 4 18 34.54 2.60
0 -4 18 35.85 2.77
0 -4 19 8.91 1.59
0 4 19 8.03 1.37
0 -4 20 60.28 3.89
0 4 20 70.14 3.97
0 -4 21 -0.04 0.86
0 -4 22 61.98 4.20
0 -5 0 0.19 0.18
0 5 -1 17.31 0.81
0 -5 1 18.96 0.81
0 -5 2 5.00 0.46
0 5 -2 4.81 0.44
0 -5 3 7.09 0.58
0 5 -3 7.20 0.61
0 -5 4 516.19 12.32
0 -5 -4 577.23 12.11
0 -5 -5 8.50 0.66
0 5 5 8.07 0.80
0 -5 5 7.41 0.74
0 -5 6 104.99 3.34
0 5 6 101.74 3.35
0 5 7 289.98 7.65
0 -5 7 300.80 7.70
0 -5 -7 302.34 6.57
0 -5 8 1.03 0.47
0 5 8 1.03 0.43
0 -5 -8 0.82 0.22
0 5 9 26.69 1.60
0 -5 9 26.46 1.70
0 -5 10 0.65 0.51
0 5 11 0.33 0.48
0 -5 11 0.88 0.16
0 -5 11 0.52 0.50
0 -5 12 3.28 0.84
0 5 12 2.09 0.58
0 -5 13 41.14 2.52
0 5 13 36.91 2.23
0 5 14 8.55 1.14
0 -5 14 4.69 0.92
0 -5 15 19.87 1.89
0 5 15 20.33 1.78
0 5 16 18.02 1.74
0 -5 16 14.87 1.70
0 -5 17 1.87 0.95
0 -5 18 34.23 2.75
0 -5 19 8.90 1.51
0 -5 20 -0.33 0.94
0 -5 21 3.64 1.39
0 -5 22 1.90 1.23
0 -6 0 3.48 0.35
0 -6 1 276.92 6.38
0 6 -2 105.79 2.93
0 -6 2 101.94 2.86
0 -6 3 353.83 8.24
0 -6 -4 1.09 0.29
0 -6 4 0.93 0.36
0 -6 5 0.10 0.30
0 6 5 0.24 0.44
0 -6 6 105.07 3.40
0 6 6 102.30 3.52
0 6 7 21.77 1.44
0 -6 7 21.53 1.40
0 6 8 2.54 0.62
0 -6 8 3.01 0.64
0 -6 -8 2.24 0.21
0 -6 -9 139.77 3.39
0 6 9 142.02 4.58
0 -6 9 141.76 4.67
0 6 10 4.20 0.75
0 -6 10 4.98 0.86
0 -6 -10 5.00 0.44
0 -6 11 87.69 3.70
0 -6 -11 92.56 2.67
0 -6 -12 10.22 0.75
0 -6 12 9.89 1.21
0 -6 13 30.17 2.17
0 -6 -13 33.51 1.51
0 -6 14 30.10 2.28
0 -6 -14 33.51 1.61
0 -6 15 1.10 0.66
0 -6 16 0.70 0.87
0 -6 17 11.15 1.51
0 -6 18 0.10 0.82
0 -6 19 16.10 1.90
0 -6 20 6.61 1.44
0 -6 21 0.47 0.98
0 -6 22 16.27 2.32
0 -7 0 0.18 0.20
0 -7 1 124.45 3.28
0 -7 -1 123.12 3.17
0 -7 2 110.75 3.11
0 7 -2 113.69 3.17
0 -7 3 446.52 10.24
0 -7 -4 3.08 0.40
0 -7 4 2.76 0.50
0 -7 5 254.90 6.56
0 7 6 12.60 1.12
0 -7 6 14.04 1.09
0 -7 7 218.24 6.13
0 7 7 223.27 6.34
0 -7 8 0.78 0.50
0 7 8 1.13 0.54
0 -7 9 0.29 0.48
0 7 9 0.17 0.47
0 -7 -10 4.49 0.30
0 7 10 4.88 0.83
0 -7 10 5.63 0.84
0 -7 -11 87.31 2.33
0 -7 11 85.57 3.65
0 7 11 81.13 3.48
0 -7 -12 173.07 4.27
0 -7 12 164.66 5.83
0 -7 13 40.61 2.57
0 -7 14 5.91 1.12
0 -7 15 1.39 0.81
0 -7 16 41.03 2.85
0 -7 17 50.78 3.30
0 -7 18 9.61 1.47
0 -7 19 15.00 2.03
0 -7 20 8.98 1.74
0 -7 21 14.34 2.04
0 -7 22 6.45 1.77
0 -8 0 80.72 2.34
0 -8 1 129.87 3.47
0 -8 -1 129.26 3.36
0 -8 2 1009.53 21.75
0 -8 3 3.42 0.49
0 -8 4 0.46 0.32
0 -8 5 84.65 2.93
0 -8 6 17.31 1.22
0 8 6 16.51 1.33
0 8 7 0.66 0.49
0 -8 7 0.90 0.47
0 -8 8 11.74 1.12
0 8 8 10.74 1.18
0 8 9 0.89 0.58
0 -8 9 0.01 0.47
0 8 10 297.37 8.58
0 -8 10 320.91 8.71
0 -8 11 0.60 0.57
0 8 11 -0.09 0.59
0 -8 12 77.10 3.58
0 8 12 77.32 3.50
0 -8 13 -0.02 0.74
0 -8 14 150.64 5.76
0 -8 15 29.25 2.33
0 -8 16 3.45 1.08
0 -8 17 13.08 1.64
0 -8 18 4.08 1.17
0 -8 19 -0.40 0.99
0 -8 20 3.97 1.33
0 -8 21 4.47 1.35
0 -9 0 0.22 0.25
0 -9 -1 6.03 0.52
0 -9 1 6.06 0.57
0 -9 -2 64.05 2.03
0 -9 2 66.32 2.23
0 -9 3 63.53 2.28
0 -9 4 89.55 2.99
0 -9 5 88.24 3.02
0 9 5 80.08 3.36
0 -9 6 146.52 4.45
0 9 6 135.22 4.74
0 9 7 19.69 1.57
0 -9 7 19.99 1.42
0 9 8 159.06 5.35
0 -9 8 156.75 5.02
0 9 9 16.99 1.57
0 -9 9 18.82 1.52
0 9 10 84.98 3.67
0 -9 10 83.80 3.55
0 9 11 18.26 1.64
0 -9 11 22.03 1.79
0 9 12 59.33 3.13
0 -9 12 62.46 3.22
0 9 13 0.95 0.73
0 -9 13 2.23 0.94
0 -9 14 2.92 1.04
0 -9 15 26.34 2.25
0 -9 16 45.48 3.06
0 -9 17 41.56 3.03
0 -9 18 17.23 2.12
0 -9 19 14.54 1.98
0 -9 20 10.62 1.78
0 -9 21 1.68 0.96
0 -10 0 463.95 10.48
0 -10 -1 58.18 1.94
0 -10 1 58.71 2.03
0 -10 2 0.59 0.31
0 -10 -2 0.89 0.30
0 -10 3 2.41 0.46
0 -10 4 2.24 0.48
0 10 4 2.06 0.55
0 10 4 1.67 0.22
0 10 4 2.23 0.23
0 10 5 1.08 0.52
0 -10 5 2.00 0.53
0 10 6 16.68 1.49
0 -10 6 18.73 1.32
0 10 7 10.18 1.28
0 -10 7 11.87 1.11
0 10 8 -0.64 0.57
0 -10 8 -0.06 0.48
0 10 9 159.29 5.71
0 -10 9 171.35 5.49
0 -10 10 3.59 0.81
0 10 10 4.45 0.92
0 10 11 89.58 4.02
0 -10 11 91.39 3.91
0 10 12 -0.37 0.69
0 -10 12 0.60 0.68
0 -10 13 137.06 5.37
0 10 13 144.49 5.54
0 -10 14 0.35 0.76
0 -10 15 7.86 1.36
0 -10 16 2.87 0.98
0 -10 17 14.51 1.82
0 -10 18 3.89 1.26
0 -10 19 44.67 3.40
0 -10 20 -1.15 1.29
0 -11 0 0.64 0.30
0 -11 -1 18.11 0.95
0 -11 1 17.71 1.03
0 11 1 17.28 1.56
0 11 2 0.13 0.57
0 -11 -2 0.28 0.24
0 -11 2 0.39 0.29
0 11 3 40.80 1.47
0 11 3 38.12 2.33
0 -11 3 38.80 1.76
0 -11 -3 39.85 1.55
0 -11 4 1.84 0.45
0 11 4 2.51 0.74
0 11 4 2.41 0.27
0 11 5 4.24 0.86
0 -11 5 3.20 0.58
0 -11 6 99.22 3.51
0 11 6 91.90 3.98
0 11 7 3.25 0.87
0 -11 7 4.18 0.76
0 -11 8 11.78 1.19
0 11 8 11.80 1.40
0 11 9 28.48 2.16
0 -11 9 32.07 2.02
0 11 10 10.82 1.47
0 -11 10 12.67 1.33
0 11 11 49.79 2.97
0 -11 11 51.17 2.86
0 11 12 4.97 1.18
0 -11 12 4.12 1.00
0 -11 13 16.70 1.75
0 11 13 13.22 1.66
0 11 14 7.24 1.27
0 -11 14 8.96 1.43
0 -11 15 70.57 3.83
0 -11 16 14.62 1.83
0 -11 17 85.75 4.58
0 -11 18 7.03 1.51
0 -11 19 31.06 2.83
0 -11 20 1.96 1.40
0 -12 0 206.39 5.24
0 12 1 60.90 3.19
0 -12 1 69.00 2.35
0 -12 -1 68.35 2.22
0 -12 -2 98.95 2.84
0 12 2 85.51 3.89
0 -12 2 96.75 3.09
0 -12 -3 1.98 0.39
0 12 3 1.60 0.71
0 -12 3 1.28 0.42
0 -12 -4 20.32 1.06
0 12 4 16.89 1.65
0 -12 4 19.49 1.29
0 12 5 99.39 4.31
0 -12 5 109.51 3.68
0 -12 6 4.06 0.70
0 12 6 3.61 0.93
0 12 7 26.68 2.07
0 -12 7 26.02 1.73
0 12 8 17.86 1.80
0 -12 8 21.22 1.58
0 -12 9 2.50 0.87
0 12 9 1.17 0.71
0 -12 10 94.84 3.98
0 12 10 90.65 4.32
0 -12 11 12.99 1.48
0 12 11 11.99 1.60
0 12 12 57.04 3.35
0 -12 12 57.55 3.18
0 12 13 10.67 1.58
0 -12 13 8.70 1.44
0 12 14 -0.30 0.99
0 -12 14 0.27 0.76
0 -12 15 4.70 1.11
0 -12 16 0.65 0.82
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16 -4 -5 1.06 0.92
16 -4 -4 -0.33 0.97
16 -4 -3 0.96 1.08
16 -4 -2 -1.31 1.31
16 -4 -1 11.19 1.97
16 -5 -15 4.75 1.51
16 -5 -14 2.31 1.42
16 5 -11 24.80 2.98
16 5 -10 6.73 1.95
-16 5 10 2.30 1.33
16 5 -9 12.02 2.31
-16 5 9 16.73 2.29
16 5 -8 2.92 1.36
16 -5 -8 4.58 1.45
-16 5 8 5.30 1.44
16 5 -7 0.21 1.08
16 -5 -7 1.79 1.30
-16 5 7 2.60 1.34
16 5 -6 8.75 1.82
16 -5 -6 8.42 1.74
16 5 -5 2.08 1.45
16 -5 -5 3.21 1.49
16 -5 -4 1.96 1.26
16 -5 -3 -0.50 1.19
16 6 -10 13.62 2.30
16 6 -9 1.62 1.49
16 6 -8 12.75 2.20
16 6 -7 5.22 1.61
16 -6 -7 7.91 1.70
-16 6 7 5.08 1.57
16 6 -6 -0.06 1.49
16 6 -5 86.06 5.30
16 7 -9 6.05 1.72
16 7 -8 2.30 1.36
16 7 -7 14.76 2.28
16 7 -6 3.18 1.54
16 7 -5 0.90 1.16
16 8 -7 4.59 1.74
16 8 -6 24.15 2.90
16 8 -5 2.07 1.38
16 9 -5 2.18 1.34
16 9 -4 2.29 1.37
17 0 -8 2.40 1.44
17 0 -7 90.48 5.22
17 0 -6 2.74 1.31
17 0 -5 25.76 2.70
17 0 -4 -2.20 1.34
17 0 -3 0.63 1.06
17 0 -2 -0.84 1.16
17 0 -1 3.06 1.25
17 1 -8 15.10 2.26
17 -1 -8 16.26 2.30
17 1 -7 12.44 2.04
17 -1 -7 9.17 1.73
17 1 -6 2.00 1.09
17 -1 -6 -0.15 1.06
17 1 -5 6.42 1.49
17 -1 -5 6.57 1.64
17 1 -4 13.17 2.03
17 -1 -4 13.85 2.15
17 1 -3 21.33 2.46
17 -1 -3 17.00 2.27
17 1 -2 5.75 1.45
17 -1 -2 5.68 1.67
17 1 -1 38.02 3.22
17 1 0 7.03 1.45
17 2 -8 19.48 2.32
17 -2 -8 20.45 2.65
17 2 -7 1.52 1.14
17 -2 -7 -0.21 0.93
17 2 -6 17.33 2.22
17 -2 -6 14.25 2.17
17 2 -5 5.44 1.42
17 -2 -5 6.23 1.71
17 2 -4 -0.03 1.17
17 -2 -4 1.12 1.04
_computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 59480
_shelx_res_file
;
TITL 1408
shelx.res
created by SHELXL-2018/3 at 05:54:18 on 23-Feb-2021
CELL 0.71073 13.4029 15.8310 19.6257 90.000 107.841 90.000
ZERR 4.000 0.0004 0.0004 0.0006 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N O S ZN
UNIT 176 136 32 16 8 4
FMAP 2
PLAN 10
ACTA
BOND $H
CONF
SIZE 0.12 0.17 0.34
DFIX 0.88 0.01 N3 H3n N7 H7n
L.S. 18
TEMP -173
WGHT 0.032200 1.787500
FVAR 0.15877
ZN 6 0.582739 0.370856 0.206237 11.00000 0.02270 0.01347 =
0.01473 0.00058 0.00678 0.00168
S1 5 0.586520 0.445253 0.109030 11.00000 0.03457 0.02364 =
0.01961 0.00577 0.01511 0.00883
S2 5 0.583965 0.230029 0.225908 11.00000 0.02695 0.01312 =
0.01731 -0.00247 0.00596 -0.00068
O1 4 0.556723 0.151176 0.650805 11.00000 0.03688 0.03094 =
0.02065 0.00610 0.00529 0.00354
O2 4 0.507173 0.053898 0.570139 11.00000 0.05628 0.01701 =
0.03719 0.00603 0.01386 -0.00205
O3 4 0.541456 0.948984 0.179737 11.00000 0.04958 0.02124 =
0.02215 0.00603 0.00252 0.00830
O4 4 0.613114 0.996250 0.285975 11.00000 0.06810 0.01138 =
0.03205 -0.00305 -0.00598 0.00026
N1 3 0.466438 0.453540 0.213862 11.00000 0.01943 0.01267 =
0.01387 0.00045 0.00297 -0.00089
N2 3 0.447118 0.522280 0.168275 11.00000 0.02066 0.01446 =
0.01429 0.00253 0.00372 0.00057
N3 3 0.485783 0.588445 0.075315 11.00000 0.02989 0.02024 =
0.01521 0.00399 0.00880 0.00255
H3N 2 0.521957 0.583490 0.045453 11.00000 0.01954
N4 3 0.521551 0.127822 0.588370 11.00000 0.02500 0.02199 =
0.02594 0.00751 0.00996 0.00168
N5 3 0.681817 0.383319 0.309806 11.00000 0.01688 0.01250 =
0.01719 0.00184 0.00567 0.00136
N6 3 0.705093 0.309489 0.349007 11.00000 0.02211 0.01092 =
0.01799 0.00163 0.00572 0.00174
N7 3 0.683885 0.166580 0.352452 11.00000 0.02883 0.01013 =
0.01964 -0.00043 0.00586 -0.00076
H7N 2 0.656536 0.123215 0.326550 11.00000 0.02555
N8 3 0.590284 0.938591 0.242356 11.00000 0.02602 0.01474 =
0.02182 0.00279 0.00580 0.00025
C1 1 0.458542 0.232167 0.410339 11.00000 0.02478 0.01862 =
0.01862 -0.00128 0.00887 -0.00050
AFIX 43
H1 2 0.453813 0.217926 0.362427 11.00000 -1.20000
AFIX 0
C2 1 0.482972 0.170034 0.462453 11.00000 0.02473 0.01677 =
0.02451 -0.00065 0.00850 0.00020
AFIX 43
H2 2 0.491912 0.112986 0.450476 11.00000 -1.20000
AFIX 0
C3 1 0.494040 0.192957 0.532268 11.00000 0.01835 0.01941 =
0.02171 0.00598 0.00640 0.00062
C4 1 0.478731 0.274760 0.551292 11.00000 0.02280 0.02220 =
0.01600 0.00051 0.00655 -0.00096
AFIX 43
H4 2 0.487903 0.289001 0.599854 11.00000 -1.20000
AFIX 0
C5 1 0.449786 0.335574 0.498288 11.00000 0.02240 0.01725 =
0.02193 -0.00124 0.00880 0.00001
AFIX 43
H5 2 0.435907 0.391535 0.510350 11.00000 -1.20000
AFIX 0
C6 1 0.440649 0.315822 0.427093 11.00000 0.01495 0.02045 =
0.01821 0.00145 0.00613 -0.00260
C7 1 0.411987 0.382473 0.372686 11.00000 0.01826 0.01539 =
0.02024 0.00007 0.00595 0.00010
AFIX 43
H7 2 0.373314 0.429169 0.381690 11.00000 -1.20000
AFIX 0
C8 1 0.435993 0.382699 0.311411 11.00000 0.01779 0.01447 =
0.02016 -0.00002 0.00600 -0.00026
AFIX 43
H8 2 0.468932 0.333854 0.300077 11.00000 -1.20000
AFIX 0
C9 1 0.415143 0.452599 0.260897 11.00000 0.01745 0.01504 =
0.01539 -0.00259 0.00272 -0.00226
C10 1 0.339775 0.520979 0.263860 11.00000 0.01927 0.01855 =
0.01293 0.00107 0.00533 0.00128
C11 1 0.232784 0.504244 0.242510 11.00000 0.02208 0.02439 =
0.02113 0.00003 0.00514 -0.00041
AFIX 43
H11 2 0.207955 0.448858 0.228010 11.00000 -1.20000
AFIX 0
C12 1 0.162330 0.568486 0.242400 11.00000 0.02000 0.03852 =
0.02437 0.00312 0.00446 0.00469
AFIX 43
H12 2 0.089173 0.557323 0.226578 11.00000 -1.20000
AFIX 0
C13 1 0.198217 0.648825 0.265263 11.00000 0.03313 0.03085 =
0.02138 0.00627 0.00985 0.01532
AFIX 43
H13 2 0.149830 0.692385 0.266047 11.00000 -1.20000
AFIX 0
C14 1 0.304415 0.665502 0.286911 11.00000 0.03661 0.01916 =
0.02535 -0.00051 0.01026 0.00305
AFIX 43
H14 2 0.328964 0.720644 0.302532 11.00000 -1.20000
AFIX 0
C15 1 0.375554 0.602050 0.285963 11.00000 0.02330 0.02040 =
0.02396 -0.00187 0.00833 -0.00052
AFIX 43
H15 2 0.448522 0.613961 0.300379 11.00000 -1.20000
AFIX 0
C16 1 0.498332 0.521794 0.120928 11.00000 0.02209 0.01570 =
0.01492 0.00017 0.00323 -0.00153
C17 1 0.432005 0.665523 0.072693 11.00000 0.02156 0.01726 =
0.01810 0.00364 -0.00156 0.00055
C18 1 0.453674 0.728568 0.029640 11.00000 0.02906 0.02182 =
0.02083 0.00425 -0.00018 -0.00456
AFIX 43
H18 2 0.499997 0.717405 0.002519 11.00000 -1.20000
AFIX 0
C19 1 0.407720 0.807451 0.026380 11.00000 0.02873 0.02217 =
0.03029 0.00881 -0.00589 -0.00580
AFIX 43
H19 2 0.422299 0.849898 -0.003447 11.00000 -1.20000
AFIX 0
C20 1 0.340850 0.825203 0.066015 11.00000 0.02576 0.01997 =
0.04483 0.00523 -0.00240 0.00333
AFIX 43
H20 2 0.310569 0.879725 0.064307 11.00000 -1.20000
AFIX 0
C21 1 0.318820 0.762359 0.108123 11.00000 0.02284 0.02782 =
0.04148 0.00708 0.00624 0.00602
AFIX 43
H21 2 0.272830 0.774161 0.135360 11.00000 -1.20000
AFIX 0
C22 1 0.362568 0.682132 0.111487 11.00000 0.02120 0.02203 =
0.03167 0.00793 0.00392 0.00262
AFIX 43
H22 2 0.345390 0.639214 0.139829 11.00000 -1.20000
AFIX 0
C23 1 0.703087 0.760454 0.364756 11.00000 0.02101 0.01664 =
0.01806 -0.00012 0.00229 0.00022
AFIX 43
H23 2 0.740369 0.751645 0.413851 11.00000 -1.20000
AFIX 0
C24 1 0.676073 0.841484 0.339958 11.00000 0.02255 0.01278 =
0.02218 -0.00275 0.00552 -0.00157
AFIX 43
H24 2 0.694471 0.888503 0.371405 11.00000 -1.20000
AFIX 0
C25 1 0.621651 0.852674 0.268342 11.00000 0.01887 0.01126 =
0.02130 0.00228 0.00705 0.00035
C26 1 0.594000 0.786179 0.220713 11.00000 0.02311 0.01689 =
0.01736 0.00053 0.00456 -0.00157
AFIX 43
H26 2 0.557032 0.795631 0.171657 11.00000 -1.20000
AFIX 0
C27 1 0.621748 0.705223 0.246551 11.00000 0.02420 0.01414 =
0.02189 -0.00257 0.00612 -0.00214
AFIX 43
H27 2 0.603312 0.658577 0.214698 11.00000 -1.20000
AFIX 0
C28 1 0.676239 0.691083 0.318472 11.00000 0.01488 0.01330 =
0.01991 0.00088 0.00560 -0.00149
C29 1 0.702703 0.606511 0.348728 11.00000 0.01889 0.01705 =
0.01793 0.00119 0.00436 -0.00076
AFIX 43
H29 2 0.733633 0.603231 0.399152 11.00000 -1.20000
AFIX 0
C30 1 0.687945 0.533208 0.312870 11.00000 0.01858 0.01499 =
0.01848 0.00038 0.00562 -0.00168
AFIX 43
H30 2 0.662728 0.534603 0.262062 11.00000 -1.20000
AFIX 0
C31 1 0.708822 0.451932 0.348312 11.00000 0.01530 0.01372 =
0.01977 0.00095 0.00612 0.00113
C32 1 0.754693 0.447061 0.427849 11.00000 0.02180 0.00978 =
0.01890 -0.00294 0.00478 -0.00207
C33 1 0.688436 0.443403 0.470361 11.00000 0.02587 0.01913 =
0.02634 -0.00308 0.01068 -0.00308
AFIX 43
H33 2 0.614641 0.445966 0.448801 11.00000 -1.20000
AFIX 0
C34 1 0.729927 0.436046 0.543922 11.00000 0.03997 0.02245 =
0.02629 -0.00467 0.01903 -0.00675
AFIX 43
H34 2 0.684477 0.432751 0.572662 11.00000 -1.20000
AFIX 0
C35 1 0.836998 0.433480 0.575651 11.00000 0.04478 0.02203 =
0.01705 -0.00458 0.00652 -0.00682
AFIX 43
H35 2 0.865457 0.429202 0.626204 11.00000 -1.20000
AFIX 0
C36 1 0.902228 0.437145 0.533740 11.00000 0.02783 0.03650 =
0.02331 -0.00495 0.00179 -0.00333
AFIX 43
H36 2 0.975996 0.435308 0.555597 11.00000 -1.20000
AFIX 0
C37 1 0.861739 0.443499 0.459860 11.00000 0.02500 0.03111 =
0.02252 -0.00217 0.00856 -0.00180
AFIX 43
H37 2 0.907621 0.445393 0.431367 11.00000 -1.20000
AFIX 0
C38 1 0.664550 0.240450 0.315028 11.00000 0.02068 0.01327 =
0.01682 0.00027 0.00709 0.00220
C39 1 0.720450 0.153187 0.427370 11.00000 0.02052 0.01782 =
0.02022 0.00470 0.00521 0.00517
C40 1 0.762080 0.215211 0.478396 11.00000 0.03290 0.02355 =
0.02145 0.00536 0.00075 -0.00150
AFIX 43
H40 2 0.773700 0.270666 0.463945 11.00000 -1.20000
AFIX 0
C41 1 0.786482 0.195506 0.550483 11.00000 0.03663 0.02842 =
0.02251 0.00111 -0.00056 -0.00056
AFIX 43
H41 2 0.813842 0.238257 0.585148 11.00000 -1.20000
AFIX 0
C42 1 0.771896 0.115164 0.572973 11.00000 0.03064 0.03604 =
0.02207 0.01180 0.00377 0.00907
AFIX 43
H42 2 0.787784 0.102876 0.622539 11.00000 -1.20000
AFIX 0
C43 1 0.733861 0.052840 0.522397 11.00000 0.04626 0.02207 =
0.03101 0.01250 0.01067 0.00760
AFIX 43
H43 2 0.725650 -0.003121 0.537320 11.00000 -1.20000
AFIX 0
C44 1 0.707732 0.071309 0.450396 11.00000 0.04119 0.01644 =
0.02821 0.00202 0.01075 0.00315
AFIX 43
H44 2 0.680855 0.028083 0.416101 11.00000 -1.20000
AFIX 0
HKLF 4
REM 1408
REM wR2 = 0.0859, GooF = S = 1.015, Restrained GooF = 1.015 for all data
REM R1 = 0.0363 for 7199 Fo > 4sig(Fo) and 0.0517 for all 8932 data
REM 540 parameters refined using 2 restraints
END
WGHT 0.0309 1.8968
REM Highest difference peak 0.357, deepest hole -0.397, 1-sigma level 0.063
Q1 1 0.7364 0.4440 0.3871 11.00000 0.05 0.36
Q2 1 0.6242 0.3785 0.2591 11.00000 0.05 0.34
Q3 1 0.4337 0.3253 0.4595 11.00000 0.05 0.32
Q4 1 0.3798 0.4852 0.2643 11.00000 0.05 0.32
Q5 1 0.5119 0.1867 0.5031 11.00000 0.05 0.31
Q6 1 0.4134 0.3405 0.3984 11.00000 0.05 0.31
Q7 1 0.6107 0.2372 0.2828 11.00000 0.05 0.30
Q8 1 0.3770 0.6756 0.0822 11.00000 0.05 0.29
Q9 1 0.7746 0.1783 0.4584 11.00000 0.05 0.29
Q10 1 0.4610 0.3342 0.4654 11.00000 0.05 0.29
;
_shelx_res_checksum 49566
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn 0.58274(2) 0.37086(2) 0.20624(2) 0.01673(7) Uani d 1 . .
S S1 0.58652(4) 0.44525(3) 0.10903(3) 0.02441(12) Uani d 1 . .
S S2 0.58396(4) 0.23003(3) 0.22591(3) 0.01931(11) Uani d 1 . .
O O1 0.55672(12) 0.15118(10) 0.65080(8) 0.0303(4) Uani d 1 . .
O O2 0.50717(14) 0.05390(9) 0.57014(9) 0.0369(4) Uani d 1 . .
O O3 0.54146(13) 0.94898(9) 0.17974(8) 0.0329(4) Uani d 1 . .
O O4 0.61311(15) 0.99625(9) 0.28598(9) 0.0420(4) Uani d 1 . .
N N1 0.46644(12) 0.45354(9) 0.21386(8) 0.0158(3) Uani d 1 . .
N N2 0.44712(12) 0.52228(10) 0.16827(8) 0.0168(3) Uani d 1 . .
N N3 0.48578(14) 0.58845(11) 0.07532(9) 0.0214(4) Uani d 1 . .
H H3N 0.5220(15) 0.5835(13) 0.0455(10) 0.020(6) Uiso d 1 . .
N N4 0.52155(14) 0.12782(11) 0.58837(10) 0.0238(4) Uani d 1 . .
N N5 0.68182(12) 0.38332(9) 0.30981(8) 0.0154(3) Uani d 1 . .
N N6 0.70509(13) 0.30949(9) 0.34901(9) 0.0171(3) Uani d 1 . .
N N7 0.68388(14) 0.16658(10) 0.35245(9) 0.0199(4) Uani d 1 . .
H H7N 0.6565(16) 0.1232(10) 0.3266(10) 0.026(6) Uiso d 1 . .
N N8 0.59028(13) 0.93859(10) 0.24236(9) 0.0212(4) Uani d 1 . .
C C1 0.45854(15) 0.23217(12) 0.41034(11) 0.0202(4) Uani d 1 . .
H H1 0.453813 0.217926 0.362427 0.024 Uiso calc 1 . .
C C2 0.48297(16) 0.17003(13) 0.46245(11) 0.0218(4) Uani d 1 . .
H H2 0.491912 0.112986 0.450476 0.026 Uiso calc 1 . .
C C3 0.49404(15) 0.19296(12) 0.53227(11) 0.0198(4) Uani d 1 . .
C C4 0.47873(15) 0.27476(12) 0.55129(11) 0.0202(4) Uani d 1 . .
H H4 0.487903 0.289001 0.599854 0.024 Uiso calc 1 . .
C C5 0.44979(15) 0.33557(12) 0.49829(11) 0.0201(4) Uani d 1 . .
H H5 0.435907 0.391535 0.510350 0.024 Uiso calc 1 . .
C C6 0.44065(14) 0.31582(12) 0.42709(10) 0.0176(4) Uani d 1 . .
C C7 0.41199(15) 0.38247(12) 0.37269(10) 0.0179(4) Uani d 1 . .
H H7 0.373314 0.429169 0.381690 0.022 Uiso calc 1 . .
C C8 0.43599(15) 0.38270(12) 0.31141(10) 0.0174(4) Uani d 1 . .
H H8 0.468932 0.333854 0.300077 0.021 Uiso calc 1 . .
C C9 0.41514(15) 0.45260(12) 0.26090(10) 0.0165(4) Uani d 1 . .
C C10 0.33978(15) 0.52098(12) 0.26386(10) 0.0168(4) Uani d 1 . .
C C11 0.23278(16) 0.50424(13) 0.24251(11) 0.0229(4) Uani d 1 . .
H H11 0.207955 0.448858 0.228010 0.027 Uiso calc 1 . .
C C12 0.16233(17) 0.56849(15) 0.24240(12) 0.0282(5) Uani d 1 . .
H H12 0.089173 0.557323 0.226578 0.034 Uiso calc 1 . .
C C13 0.19822(18) 0.64882(14) 0.26526(11) 0.0281(5) Uani d 1 . .
H H13 0.149830 0.692385 0.266047 0.034 Uiso calc 1 . .
C C14 0.30442(18) 0.66550(13) 0.28691(12) 0.0269(5) Uani d 1 . .
H H14 0.328964 0.720644 0.302532 0.032 Uiso calc 1 . .
C C15 0.37555(16) 0.60205(13) 0.28596(11) 0.0223(4) Uani d 1 . .
H H15 0.448522 0.613961 0.300379 0.027 Uiso calc 1 . .
C C16 0.49833(15) 0.52179(12) 0.12093(10) 0.0181(4) Uani d 1 . .
C C17 0.43201(16) 0.66552(12) 0.07269(11) 0.0207(4) Uani d 1 . .
C C18 0.45367(17) 0.72857(13) 0.02964(11) 0.0257(5) Uani d 1 . .
H H18 0.499997 0.717405 0.002519 0.031 Uiso calc 1 . .
C C19 0.40772(17) 0.80745(14) 0.02638(12) 0.0304(5) Uani d 1 . .
H H19 0.422299 0.849898 -0.003447 0.037 Uiso calc 1 . .
C C20 0.34085(18) 0.82520(14) 0.06602(13) 0.0332(5) Uani d 1 . .
H H20 0.310569 0.879725 0.064307 0.040 Uiso calc 1 . .
C C21 0.31882(17) 0.76236(14) 0.10812(13) 0.0315(5) Uani d 1 . .
H H21 0.272830 0.774161 0.135360 0.038 Uiso calc 1 . .
C C22 0.36257(16) 0.68213(13) 0.11149(12) 0.0259(5) Uani d 1 . .
H H22 0.345390 0.639214 0.139829 0.031 Uiso calc 1 . .
C C23 0.70309(15) 0.76045(12) 0.36476(11) 0.0194(4) Uani d 1 . .
H H23 0.740369 0.751645 0.413851 0.023 Uiso calc 1 . .
C C24 0.67607(15) 0.84148(12) 0.33996(11) 0.0195(4) Uani d 1 . .
H H24 0.694471 0.888503 0.371405 0.023 Uiso calc 1 . .
C C25 0.62165(15) 0.85267(11) 0.26834(11) 0.0169(4) Uani d 1 . .
C C26 0.59400(15) 0.78618(12) 0.22071(11) 0.0195(4) Uani d 1 . .
H H26 0.557032 0.795631 0.171657 0.023 Uiso calc 1 . .
C C27 0.62175(16) 0.70522(12) 0.24655(11) 0.0203(4) Uani d 1 . .
H H27 0.603312 0.658577 0.214698 0.024 Uiso calc 1 . .
C C28 0.67624(14) 0.69108(11) 0.31847(10) 0.0160(4) Uani d 1 . .
C C29 0.70270(15) 0.60651(12) 0.34873(11) 0.0182(4) Uani d 1 . .
H H29 0.733633 0.603231 0.399152 0.022 Uiso calc 1 . .
C C30 0.68795(15) 0.53321(12) 0.31287(11) 0.0174(4) Uani d 1 . .
H H30 0.662728 0.534603 0.262062 0.021 Uiso calc 1 . .
C C31 0.70882(14) 0.45193(11) 0.34831(10) 0.0161(4) Uani d 1 . .
C C32 0.75469(15) 0.44706(11) 0.42785(10) 0.0172(4) Uani d 1 . .
C C33 0.68844(17) 0.44340(12) 0.47036(11) 0.0232(4) Uani d 1 . .
H H33 0.614641 0.445966 0.448801 0.028 Uiso calc 1 . .
C C34 0.72993(18) 0.43605(13) 0.54392(12) 0.0276(5) Uani d 1 . .
H H34 0.684477 0.432751 0.572662 0.033 Uiso calc 1 . .
C C35 0.83700(19) 0.43348(13) 0.57565(12) 0.0286(5) Uani d 1 . .
H H35 0.865457 0.429202 0.626204 0.034 Uiso calc 1 . .
C C36 0.90223(18) 0.43714(14) 0.53374(12) 0.0306(5) Uani d 1 . .
H H36 0.975996 0.435308 0.555597 0.037 Uiso calc 1 . .
C C37 0.86174(17) 0.44350(14) 0.45986(11) 0.0259(5) Uani d 1 . .
H H37 0.907621 0.445393 0.431367 0.031 Uiso calc 1 . .
C C38 0.66455(15) 0.24045(12) 0.31503(10) 0.0166(4) Uani d 1 . .
C C39 0.72045(15) 0.15319(12) 0.42737(11) 0.0198(4) Uani d 1 . .
C C40 0.76208(17) 0.21521(14) 0.47840(11) 0.0277(5) Uani d 1 . .
H H40 0.773700 0.270666 0.463945 0.033 Uiso calc 1 . .
C C41 0.78648(18) 0.19551(14) 0.55048(12) 0.0314(5) Uani d 1 . .
H H41 0.813842 0.238257 0.585148 0.038 Uiso calc 1 . .
C C42 0.77190(18) 0.11516(14) 0.57297(12) 0.0306(5) Uani d 1 . .
H H42 0.787784 0.102876 0.622539 0.037 Uiso calc 1 . .
C C43 0.73386(19) 0.05284(14) 0.52240(13) 0.0334(5) Uani d 1 . .
H H43 0.725650 -0.003121 0.537320 0.040 Uiso calc 1 . .
C C44 0.70773(18) 0.07131(13) 0.45040(12) 0.0286(5) Uani d 1 . .
H H44 0.680855 0.028083 0.416101 0.034 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
Zn 0.02270(13) 0.01347(11) 0.01473(12) 0.00168(9) 0.00678(9) 0.00058(9)
S1 0.0346(3) 0.0236(3) 0.0196(3) 0.0088(2) 0.0151(2) 0.0058(2)
S2 0.0269(3) 0.0131(2) 0.0173(2) -0.00068(19) 0.0060(2) -0.00247(19)
O1 0.0369(9) 0.0309(9) 0.0207(8) 0.0035(7) 0.0053(7) 0.0061(7)
O2 0.0563(11) 0.0170(8) 0.0372(10) -0.0021(7) 0.0139(8) 0.0060(7)
O3 0.0496(10) 0.0212(8) 0.0222(8) 0.0083(7) 0.0025(7) 0.0060(6)
O4 0.0681(12) 0.0114(8) 0.0320(9) 0.0003(7) -0.0060(8) -0.0031(7)
N1 0.0194(8) 0.0127(8) 0.0139(8) -0.0009(6) 0.0030(6) 0.0004(6)
N2 0.0207(8) 0.0145(8) 0.0143(8) 0.0006(6) 0.0037(7) 0.0025(6)
N3 0.0299(10) 0.0202(9) 0.0152(9) 0.0025(7) 0.0088(7) 0.0040(7)
N4 0.0250(9) 0.0220(9) 0.0259(10) 0.0017(7) 0.0100(8) 0.0075(8)
N5 0.0169(8) 0.0125(8) 0.0172(8) 0.0014(6) 0.0057(7) 0.0018(6)
N6 0.0221(8) 0.0109(8) 0.0180(8) 0.0017(6) 0.0057(7) 0.0016(6)
N7 0.0288(10) 0.0101(8) 0.0196(9) -0.0008(7) 0.0059(7) -0.0004(7)
N8 0.0260(9) 0.0147(8) 0.0218(9) 0.0003(7) 0.0058(7) 0.0028(7)
C1 0.0248(11) 0.0186(10) 0.0186(10) -0.0005(8) 0.0089(8) -0.0013(8)
C2 0.0247(11) 0.0168(10) 0.0245(11) 0.0002(8) 0.0085(9) -0.0006(8)
C3 0.0184(10) 0.0194(10) 0.0217(11) 0.0006(8) 0.0064(8) 0.0060(8)
C4 0.0228(10) 0.0222(10) 0.0160(10) -0.0010(8) 0.0066(8) 0.0005(8)
C5 0.0224(10) 0.0172(10) 0.0219(11) 0.0000(8) 0.0088(8) -0.0012(8)
C6 0.0149(9) 0.0204(10) 0.0182(10) -0.0026(8) 0.0061(8) 0.0015(8)
C7 0.0183(10) 0.0154(9) 0.0202(10) 0.0001(7) 0.0060(8) 0.0001(8)
C8 0.0178(9) 0.0145(9) 0.0202(10) -0.0003(7) 0.0060(8) 0.0000(8)
C9 0.0174(10) 0.0150(9) 0.0154(9) -0.0023(7) 0.0027(8) -0.0026(8)
C10 0.0193(10) 0.0186(10) 0.0129(9) 0.0013(8) 0.0053(8) 0.0011(8)
C11 0.0221(11) 0.0244(11) 0.0211(11) -0.0004(8) 0.0051(9) 0.0000(9)
C12 0.0200(11) 0.0385(13) 0.0244(11) 0.0047(9) 0.0045(9) 0.0031(10)
C13 0.0331(12) 0.0309(12) 0.0214(11) 0.0153(10) 0.0098(10) 0.0063(9)
C14 0.0366(13) 0.0192(10) 0.0253(12) 0.0031(9) 0.0103(10) -0.0005(9)
C15 0.0233(10) 0.0204(10) 0.0240(11) -0.0005(8) 0.0083(9) -0.0019(9)
C16 0.0221(10) 0.0157(9) 0.0149(10) -0.0015(8) 0.0032(8) 0.0002(8)
C17 0.0216(10) 0.0173(10) 0.0181(10) 0.0006(8) -0.0016(8) 0.0036(8)
C18 0.0291(12) 0.0218(11) 0.0208(11) -0.0046(9) -0.0002(9) 0.0043(9)
C19 0.0287(12) 0.0222(11) 0.0303(12) -0.0058(9) -0.0059(10) 0.0088(9)
C20 0.0258(12) 0.0200(11) 0.0448(15) 0.0033(9) -0.0024(10) 0.0052(10)
C21 0.0228(11) 0.0278(12) 0.0415(14) 0.0060(9) 0.0062(10) 0.0071(10)
C22 0.0212(11) 0.0220(11) 0.0317(12) 0.0026(8) 0.0039(9) 0.0079(9)
C23 0.0210(10) 0.0166(10) 0.0181(10) 0.0002(8) 0.0023(8) -0.0001(8)
C24 0.0225(10) 0.0128(9) 0.0222(11) -0.0016(8) 0.0055(8) -0.0028(8)
C25 0.0189(10) 0.0113(9) 0.0213(10) 0.0003(7) 0.0071(8) 0.0023(8)
C26 0.0231(10) 0.0169(10) 0.0174(10) -0.0016(8) 0.0046(8) 0.0005(8)
C27 0.0242(11) 0.0141(9) 0.0219(11) -0.0021(8) 0.0061(9) -0.0026(8)
C28 0.0149(9) 0.0133(9) 0.0199(10) -0.0015(7) 0.0056(8) 0.0009(8)
C29 0.0189(10) 0.0170(9) 0.0179(10) -0.0008(8) 0.0044(8) 0.0012(8)
C30 0.0186(10) 0.0150(9) 0.0185(10) -0.0017(8) 0.0056(8) 0.0004(8)
C31 0.0153(9) 0.0137(9) 0.0198(10) 0.0011(7) 0.0061(8) 0.0010(8)
C32 0.0218(10) 0.0098(9) 0.0189(10) -0.0021(7) 0.0048(8) -0.0029(7)
C33 0.0259(11) 0.0191(10) 0.0263(11) -0.0031(8) 0.0107(9) -0.0031(9)
C34 0.0400(13) 0.0224(11) 0.0263(12) -0.0067(9) 0.0190(10) -0.0047(9)
C35 0.0448(14) 0.0220(11) 0.0171(11) -0.0068(10) 0.0065(10) -0.0046(9)
C36 0.0278(12) 0.0365(13) 0.0233(12) -0.0033(10) 0.0018(9) -0.0050(10)
C37 0.0250(11) 0.0311(12) 0.0225(11) -0.0018(9) 0.0086(9) -0.0022(9)
C38 0.0207(10) 0.0133(9) 0.0168(10) 0.0022(7) 0.0071(8) 0.0003(8)
C39 0.0205(10) 0.0178(10) 0.0202(10) 0.0052(8) 0.0052(8) 0.0047(8)
C40 0.0329(12) 0.0236(11) 0.0215(11) -0.0015(9) 0.0007(9) 0.0054(9)
C41 0.0366(13) 0.0284(12) 0.0225(12) -0.0006(10) -0.0006(10) 0.0011(10)
C42 0.0306(12) 0.0360(13) 0.0221(11) 0.0091(10) 0.0038(9) 0.0118(10)
C43 0.0463(15) 0.0221(11) 0.0310(13) 0.0076(10) 0.0107(11) 0.0125(10)
C44 0.0412(13) 0.0164(10) 0.0282(12) 0.0032(9) 0.0108(10) 0.0020(9)
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 Zn S2 . . 131.16(2) y
S1 Zn N1 . . 86.77(4) y
S1 Zn N5 . . 127.38(5) y
S2 Zn N1 . . 125.14(4) y
S2 Zn N5 . . 87.56(4) y
N1 Zn N5 . . 98.00(6) y
C16 S1 Zn . . 93.29(6) ?
C38 S2 Zn . . 92.72(6) ?
C9 N1 N2 . . 115.51(15) ?
C9 N1 Zn . . 127.72(13) ?
N2 N1 Zn . . 116.48(11) ?
C16 N2 N1 . . 114.74(15) ?
C16 N3 C17 . . 130.84(17) ?
C16 N3 H3N . . 113.0(14) ?
C17 N3 H3N . . 115.9(14) ?
O2 N4 O1 . . 123.98(18) ?
O2 N4 C3 . . 118.13(18) ?
O1 N4 C3 . . 117.89(17) ?
C31 N5 N6 . . 113.90(16) ?
C31 N5 Zn . . 128.82(13) ?
N6 N5 Zn . . 115.72(11) ?
C38 N6 N5 . . 115.80(16) ?
C38 N7 C39 . . 129.51(17) ?
C38 N7 H7N . . 112.8(15) ?
C39 N7 H7N . . 116.1(15) ?
O3 N8 O4 . . 123.27(17) ?
O3 N8 C25 . . 119.05(16) ?
O4 N8 C25 . . 117.66(17) ?
C2 C1 C6 . . 121.10(18) ?
C2 C1 H1 . . 119.5 ?
C6 C1 H1 . . 119.5 ?
C3 C2 C1 . . 118.40(18) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 120.8 ?
C4 C3 C2 . . 122.36(18) ?
C4 C3 N4 . . 118.64(18) ?
C2 C3 N4 . . 118.99(18) ?
C3 C4 C5 . . 118.71(18) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
C4 C5 C6 . . 120.92(18) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C5 C6 C1 . . 118.41(18) ?
C5 C6 C7 . . 119.30(18) ?
C1 C6 C7 . . 122.29(18) ?
C8 C7 C6 . . 125.14(18) ?
C8 C7 H7 . . 117.4 ?
C6 C7 H7 . . 117.4 ?
C7 C8 C9 . . 124.49(18) ?
C7 C8 H8 . . 117.8 ?
C9 C8 H8 . . 117.8 ?
N1 C9 C8 . . 117.16(17) ?
N1 C9 C10 . . 121.78(17) ?
C8 C9 C10 . . 121.05(16) ?
C11 C10 C15 . . 119.64(18) ?
C11 C10 C9 . . 119.83(17) ?
C15 C10 C9 . . 120.51(17) ?
C12 C11 C10 . . 120.0(2) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C13 C12 C11 . . 120.3(2) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C14 C13 C12 . . 119.9(2) ?
C14 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C13 C14 C15 . . 120.3(2) ?
C13 C14 H14 . . 119.8 ?
C15 C14 H14 . . 119.8 ?
C14 C15 C10 . . 119.9(2) ?
C14 C15 H15 . . 120.0 ?
C10 C15 H15 . . 120.0 ?
N2 C16 N3 . . 118.35(17) ?
N2 C16 S1 . . 128.06(15) ?
N3 C16 S1 . . 113.57(14) ?
C18 C17 C22 . . 119.54(19) ?
C18 C17 N3 . . 116.26(18) ?
C22 C17 N3 . . 124.18(18) ?
C19 C18 C17 . . 120.1(2) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C20 C19 C18 . . 120.8(2) ?
C20 C19 H19 . . 119.6 ?
C18 C19 H19 . . 119.6 ?
C21 C20 C19 . . 118.9(2) ?
C21 C20 H20 . . 120.5 ?
C19 C20 H20 . . 120.5 ?
C20 C21 C22 . . 121.4(2) ?
C20 C21 H21 . . 119.3 ?
C22 C21 H21 . . 119.3 ?
C21 C22 C17 . . 119.2(2) ?
C21 C22 H22 . . 120.4 ?
C17 C22 H22 . . 120.4 ?
C24 C23 C28 . . 120.84(18) ?
C24 C23 H23 . . 119.6 ?
C28 C23 H23 . . 119.6 ?
C23 C24 C25 . . 118.51(18) ?
C23 C24 H24 . . 120.7 ?
C25 C24 H24 . . 120.7 ?
C26 C25 C24 . . 122.63(17) ?
C26 C25 N8 . . 118.83(17) ?
C24 C25 N8 . . 118.53(17) ?
C25 C26 C27 . . 118.09(18) ?
C25 C26 H26 . . 121.0 ?
C27 C26 H26 . . 121.0 ?
C26 C27 C28 . . 121.15(18) ?
C26 C27 H27 . . 119.4 ?
C28 C27 H27 . . 119.4 ?
C27 C28 C23 . . 118.79(17) ?
C27 C28 C29 . . 122.97(17) ?
C23 C28 C29 . . 118.17(17) ?
C30 C29 C28 . . 126.92(18) ?
C30 C29 H29 . . 116.5 ?
C28 C29 H29 . . 116.5 ?
C29 C30 C31 . . 122.77(18) ?
C29 C30 H30 . . 118.6 ?
C31 C30 H30 . . 118.6 ?
N5 C31 C30 . . 118.76(17) ?
N5 C31 C32 . . 120.84(16) ?
C30 C31 C32 . . 120.31(16) ?
C37 C32 C33 . . 119.35(19) ?
C37 C32 C31 . . 121.02(17) ?
C33 C32 C31 . . 119.60(18) ?
C34 C33 C32 . . 120.1(2) ?
C34 C33 H33 . . 119.9 ?
C32 C33 H33 . . 119.9 ?
C35 C34 C33 . . 120.2(2) ?
C35 C34 H34 . . 119.9 ?
C33 C34 H34 . . 119.9 ?
C36 C35 C34 . . 119.6(2) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?
C35 C36 C37 . . 120.8(2) ?
C35 C36 H36 . . 119.6 ?
C37 C36 H36 . . 119.6 ?
C32 C37 C36 . . 119.9(2) ?
C32 C37 H37 . . 120.1 ?
C36 C37 H37 . . 120.1 ?
N6 C38 N7 . . 117.47(17) ?
N6 C38 S2 . . 128.14(15) ?
N7 C38 S2 . . 114.38(14) ?
C40 C39 C44 . . 118.86(19) ?
C40 C39 N7 . . 125.21(18) ?
C44 C39 N7 . . 115.85(18) ?
C41 C40 C39 . . 119.5(2) ?
C41 C40 H40 . . 120.2 ?
C39 C40 H40 . . 120.2 ?
C42 C41 C40 . . 121.4(2) ?
C42 C41 H41 . . 119.3 ?
C40 C41 H41 . . 119.3 ?
C41 C42 C43 . . 119.1(2) ?
C41 C42 H42 . . 120.5 ?
C43 C42 H42 . . 120.5 ?
C44 C43 C42 . . 120.4(2) ?
C44 C43 H43 . . 119.8 ?
C42 C43 H43 . . 119.8 ?
C43 C44 C39 . . 120.6(2) ?
C43 C44 H44 . . 119.7 ?
C39 C44 H44 . . 119.7 ?
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
Zn S1 . 2.2558(5) y
Zn N1 . 2.0757(16) y
S1 C16 . 1.758(2) y
N1 N2 . 1.382(2) y
N2 C16 . 1.314(2) y
N3 C16 . 1.360(2) y
Zn S2 . 2.2618(5) y
Zn N5 . 2.0688(16) y
S2 C38 . 1.759(2) y
N5 N6 . 1.381(2) y
N6 C38 . 1.309(2) y
N7 C38 . 1.363(2) y
O1 N4 . 1.227(2) ?
O2 N4 . 1.222(2) ?
O3 N8 . 1.214(2) ?
O4 N8 . 1.224(2) ?
N1 C9 . 1.309(2) ?
N3 C17 . 1.410(3) ?
N3 H3N . 0.871(9) ?
N4 C3 . 1.471(2) ?
N5 C31 . 1.309(2) ?
N7 C39 . 1.416(3) ?
N7 H7N . 0.866(9) ?
N8 C25 . 1.468(2) ?
C1 C2 . 1.384(3) ?
C1 C6 . 1.403(3) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.381(3) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.380(3) ?
C4 C5 . 1.383(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.400(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.466(3) ?
C7 C8 . 1.337(3) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.455(3) ?
C8 H8 . 0.9500 ?
C9 C10 . 1.494(3) ?
C10 C11 . 1.391(3) ?
C10 C15 . 1.392(3) ?
C11 C12 . 1.387(3) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.385(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.380(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.389(3) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C17 C18 . 1.395(3) ?
C17 C22 . 1.396(3) ?
C18 C19 . 1.385(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.384(3) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.382(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.392(3) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.380(3) ?
C23 C28 . 1.400(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.382(3) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.381(3) ?
C26 C27 . 1.387(3) ?
C26 H26 . 0.9500 ?
C27 C28 . 1.394(3) ?
C27 H27 . 0.9500 ?
C28 C29 . 1.464(3) ?
C29 C30 . 1.340(3) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.449(3) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.494(3) ?
C32 C37 . 1.380(3) ?
C32 C33 . 1.394(3) ?
C33 C34 . 1.384(3) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.379(3) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.373(3) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.387(3) ?
C36 H36 . 0.9500 ?
C37 H37 . 0.9500 ?
C39 C40 . 1.391(3) ?
C39 C44 . 1.400(3) ?
C40 C41 . 1.386(3) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.380(3) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.382(3) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.379(3) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
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
N7 H7N O4 1_545 0.866(17) 2.175(17) 3.019(2) 164.9(16)
C44 H44 O4 1_545 0.95 2.49 3.305(3) 144
C37 H37 O3 2_645 0.95 2.48 3.373(3) 157
C14 H14 O1 3_666 0.95 2.54 3.462(3) 164
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
C9 N1 N2 C16 . . . . -179.30(17) ?
Zn N1 N2 C16 . . . . 6.4(2) ?
C31 N5 N6 C38 . . . . 169.32(16) ?
Zn N5 N6 C38 . . . . 2.3(2) ?
C6 C1 C2 C3 . . . . -2.9(3) ?
C1 C2 C3 C4 . . . . 1.9(3) ?
C1 C2 C3 N4 . . . . -179.09(17) ?
O2 N4 C3 C4 . . . . 160.31(19) ?
O1 N4 C3 C4 . . . . -19.0(3) ?
O2 N4 C3 C2 . . . . -18.8(3) ?
O1 N4 C3 C2 . . . . 161.88(18) ?
C2 C3 C4 C5 . . . . 1.0(3) ?
N4 C3 C4 C5 . . . . -178.09(17) ?
C3 C4 C5 C6 . . . . -2.8(3) ?
C4 C5 C6 C1 . . . . 1.9(3) ?
C4 C5 C6 C7 . . . . -178.68(18) ?
C2 C1 C6 C5 . . . . 1.1(3) ?
C2 C1 C6 C7 . . . . -178.38(18) ?
C5 C6 C7 C8 . . . . 154.6(2) ?
C1 C6 C7 C8 . . . . -26.0(3) ?
C6 C7 C8 C9 . . . . -174.32(18) ?
N2 N1 C9 C8 . . . . -178.00(15) ?
Zn N1 C9 C8 . . . . -4.4(2) ?
N2 N1 C9 C10 . . . . 0.9(3) ?
Zn N1 C9 C10 . . . . 174.45(13) ?
C7 C8 C9 N1 . . . . 162.41(19) ?
C7 C8 C9 C10 . . . . -16.5(3) ?
N1 C9 C10 C11 . . . . 109.3(2) ?
C8 C9 C10 C11 . . . . -71.9(2) ?
N1 C9 C10 C15 . . . . -68.9(3) ?
C8 C9 C10 C15 . . . . 109.9(2) ?
C15 C10 C11 C12 . . . . 0.9(3) ?
C9 C10 C11 C12 . . . . -177.35(18) ?
C10 C11 C12 C13 . . . . -1.7(3) ?
C11 C12 C13 C14 . . . . 1.3(3) ?
C12 C13 C14 C15 . . . . -0.1(3) ?
C13 C14 C15 C10 . . . . -0.7(3) ?
C11 C10 C15 C14 . . . . 0.3(3) ?
C9 C10 C15 C14 . . . . 178.54(18) ?
N1 N2 C16 N3 . . . . -178.24(16) ?
N1 N2 C16 S1 . . . . 0.2(3) ?
C17 N3 C16 N2 . . . . 6.2(3) ?
C17 N3 C16 S1 . . . . -172.37(17) ?
Zn S1 C16 N2 . . . . -5.44(18) ?
Zn S1 C16 N3 . . . . 173.01(14) ?
C16 N3 C17 C18 . . . . 165.8(2) ?
C16 N3 C17 C22 . . . . -12.3(3) ?
C22 C17 C18 C19 . . . . 1.0(3) ?
N3 C17 C18 C19 . . . . -177.24(18) ?
C17 C18 C19 C20 . . . . 0.6(3) ?
C18 C19 C20 C21 . . . . -1.2(3) ?
C19 C20 C21 C22 . . . . 0.1(4) ?
C20 C21 C22 C17 . . . . 1.5(3) ?
C18 C17 C22 C21 . . . . -2.0(3) ?
N3 C17 C22 C21 . . . . 176.1(2) ?
C28 C23 C24 C25 . . . . 0.1(3) ?
C23 C24 C25 C26 . . . . -0.5(3) ?
C23 C24 C25 N8 . . . . 178.29(17) ?
O3 N8 C25 C26 . . . . -0.4(3) ?
O4 N8 C25 C26 . . . . 177.99(19) ?
O3 N8 C25 C24 . . . . -179.19(18) ?
O4 N8 C25 C24 . . . . -0.8(3) ?
C24 C25 C26 C27 . . . . 0.5(3) ?
N8 C25 C26 C27 . . . . -178.27(17) ?
C25 C26 C27 C28 . . . . -0.2(3) ?
C26 C27 C28 C23 . . . . -0.1(3) ?
C26 C27 C28 C29 . . . . 176.99(18) ?
C24 C23 C28 C27 . . . . 0.2(3) ?
C24 C23 C28 C29 . . . . -177.12(17) ?
C27 C28 C29 C30 . . . . 6.2(3) ?
C23 C28 C29 C30 . . . . -176.68(19) ?
C28 C29 C30 C31 . . . . -174.73(18) ?
N6 N5 C31 C30 . . . . -179.84(15) ?
Zn N5 C31 C30 . . . . -14.9(2) ?
N6 N5 C31 C32 . . . . -3.3(2) ?
Zn N5 C31 C32 . . . . 161.66(13) ?
C29 C30 C31 N5 . . . . 172.80(18) ?
C29 C30 C31 C32 . . . . -3.7(3) ?
N5 C31 C32 C37 . . . . 92.3(2) ?
C30 C31 C32 C37 . . . . -91.2(2) ?
N5 C31 C32 C33 . . . . -85.7(2) ?
C30 C31 C32 C33 . . . . 90.8(2) ?
C37 C32 C33 C34 . . . . -0.2(3) ?
C31 C32 C33 C34 . . . . 177.85(18) ?
C32 C33 C34 C35 . . . . 0.9(3) ?
C33 C34 C35 C36 . . . . -0.9(3) ?
C34 C35 C36 C37 . . . . 0.1(3) ?
C33 C32 C37 C36 . . . . -0.6(3) ?
C31 C32 C37 C36 . . . . -178.59(19) ?
C35 C36 C37 C32 . . . . 0.7(3) ?
N5 N6 C38 N7 . . . . -178.58(15) ?
N5 N6 C38 S2 . . . . -0.2(3) ?
C39 N7 C38 N6 . . . . 16.9(3) ?
C39 N7 C38 S2 . . . . -161.73(16) ?
Zn S2 C38 N6 . . . . -1.62(18) ?
Zn S2 C38 N7 . . . . 176.80(13) ?
C38 N7 C39 C40 . . . . -12.1(3) ?
C38 N7 C39 C44 . . . . 164.5(2) ?
C44 C39 C40 C41 . . . . -2.2(3) ?
N7 C39 C40 C41 . . . . 174.3(2) ?
C39 C40 C41 C42 . . . . 1.0(4) ?
C40 C41 C42 C43 . . . . 1.2(4) ?
C41 C42 C43 C44 . . . . -2.0(4) ?
C42 C43 C44 C39 . . . . 0.8(4) ?
C40 C39 C44 C43 . . . . 1.4(3) ?
N7 C39 C44 C43 . . . . -175.4(2) ?
_cod_database_fobs_code 2243881