#------------------------------------------------------------------------------
#$Date: 2019-06-28 07:20:03 +0300 (Fri, 28 Jun 2019) $
#$Revision: 216610 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021691.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_2021691
loop_
_publ_author_name
'Wang, Xia'
'Ling, Ning'
'Li, Hanbing'
'Xiao, Xiaohe'
'Zhang, Yawen'
_publ_section_title
;
Synthesis, crystal structure and biological properties of Cd and Zn
coordination polymers based on a flexible tripodal ligand
;
_journal_coeditor_code FN3312
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619008714
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac '[Zn3 (S C N)6 (C18 H21 N9)4], 3.5H2 O'
_chemical_formula_moiety '0.5(C312 H336 N168 S24 Zn12), 7(H2 O)'
_chemical_formula_sum 'C156 H182 N84 O7 S12 Zn6'
_chemical_formula_weight 2061.40
_chemical_name_systematic
'Poly[[hexathiocyanatotetrakis{\m~3~-2,4,6-trimethyl-1,3,5-tris[(triazol-1-yl)methyl]benzene}trizinc(II)] 3.5-hydrate]'
_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'
_symmetry_space_group_name_Hall '-C 2yc'
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha 90
_cell_angle_beta 90.5020(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 23.8845(4)
_cell_length_b 16.2220(3)
_cell_length_c 23.6679(4)
_cell_measurement_reflns_used 10976
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 70.8500
_cell_measurement_theta_min 4.1340
_cell_volume 9169.9(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
olex2.solve (Bourhis et al., 2015)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Agilent Xcalibur Eos Gemini'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54178
_diffrn_reflns_av_R_equivalents 0.0296
_diffrn_reflns_av_unetI/netI 0.0299
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -28
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_number 21113
_diffrn_reflns_theta_full 67.071
_diffrn_reflns_theta_max 67.071
_diffrn_reflns_theta_min 3.735
_diffrn_source 'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 5.592
_exptl_absorpt_correction_T_max 0.745
_exptl_absorpt_correction_T_min 0.597
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.493
_exptl_crystal_description prism
_exptl_crystal_F_000 4268
_exptl_crystal_size_max 0.2644
_exptl_crystal_size_mid 0.1717
_exptl_crystal_size_min 0.1322
_refine_diff_density_max 1.811
_refine_diff_density_min -0.438
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.064
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 620
_refine_ls_number_reflns 8164
_refine_ls_number_restraints 5
_refine_ls_restrained_S_all 1.064
_refine_ls_R_factor_all 0.0582
_refine_ls_R_factor_gt 0.0532
_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^)+(0.0948P)^2^+9.3933P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1452
_refine_ls_wR_factor_ref 0.1516
_reflns_number_gt 7237
_reflns_number_total 8164
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file fn3312sup1.cif
_cod_data_source_block polymer2
_cod_database_code 2021691
_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_hkl_file
;
0 0 2 338.97 4.76
0 0 -3 9.13 0.83
0 0 3 10.91 1.08
0 0 -3 11.07 0.87
0 0 -4 1366.09 11.96
0 0 -4 1357.01 11.11
0 0 5 0.96 0.50
0 0 -5 0.29 0.46
0 0 -5 0.73 0.40
0 0 -6 9531.92 36.98
0 0 -6 9628.06 39.96
0 0 -7 0.27 0.34
0 0 7 -0.60 0.80
0 0 7 0.09 0.54
0 0 8 1325.62 19.83
0 0 -8 1312.51 17.45
0 0 8 1275.06 21.02
0 0 -9 -0.14 0.60
0 0 9 -0.21 0.81
0 0 9 0.03 0.77
0 0 -9 0.43 0.54
0 0 -10 620.74 16.26
0 0 -10 617.17 13.44
0 0 10 606.03 16.85
0 0 10 627.42 15.62
0 0 11 0.29 0.90
0 0 -11 0.04 0.76
0 0 11 0.38 1.18
0 0 12 862.88 20.77
0 0 12 873.03 23.02
0 0 -13 0.51 0.89
0 0 13 1.42 0.78
0 0 13 0.25 0.99
0 0 14 7.43 2.40
0 0 -14 2.91 1.56
0 0 14 4.83 2.39
0 0 -15 -0.63 1.47
0 0 15 0.99 1.00
0 0 15 3.34 2.11
0 0 16 571.50 20.30
0 0 -16 621.34 22.46
0 0 16 590.49 23.72
0 0 -17 1.72 1.80
0 0 17 2.69 1.35
0 0 18 194.15 12.82
0 0 19 -0.40 0.65
0 0 -19 0.16 0.64
0 0 20 217.21 8.87
0 0 -20 213.13 8.02
0 0 -21 0.15 0.51
0 0 21 -0.35 0.84
0 0 -22 0.66 0.62
0 0 22 1.49 1.19
0 0 23 1.01 0.68
0 0 -23 0.11 0.50
0 0 24 215.60 8.34
0 0 -24 223.33 7.96
0 0 25 2.59 1.03
0 0 -25 1.12 0.74
0 0 26 15.68 2.02
0 0 -26 15.27 1.87
0 0 27 0.06 0.48
0 0 -27 0.18 0.40
0 0 -28 5.52 0.90
0 0 28 6.48 1.06
0 -1 1 5.36 0.59
0 -1 2 -0.11 0.25
0 -1 -3 52.78 2.28
0 -1 3 60.76 2.63
0 -1 4 -0.22 0.38
0 -1 -4 0.49 0.16
0 -1 4 0.18 0.18
0 -1 -4 0.09 0.25
0 1 4 -0.63 0.43
0 1 5 4.17 1.22
0 -1 5 4.93 1.10
0 -1 -5 4.10 0.56
0 -1 -5 4.01 0.78
0 -1 -6 -0.06 0.28
0 1 6 0.10 0.50
0 -1 -6 0.06 0.23
0 1 -6 -0.38 0.41
0 -1 6 -0.40 0.56
0 1 -7 14.44 2.02
0 -1 7 13.16 2.06
0 -1 -7 16.19 1.38
0 1 -7 14.79 1.68
0 1 7 19.59 2.31
0 -1 7 21.07 2.51
0 1 8 -0.12 0.56
0 1 -8 0.20 0.54
0 1 8 -1.44 0.97
0 -1 8 -0.88 0.72
0 1 -8 0.35 0.31
0 -1 8 0.58 0.64
0 -1 -8 -0.28 0.30
0 1 -8 -0.39 0.63
0 -1 -8 0.42 0.69
0 1 9 87.13 6.72
0 1 -9 44.03 3.21
0 1 -9 66.24 5.15
0 -1 -9 64.05 3.05
0 -1 9 72.86 5.72
0 1 9 87.27 5.62
0 -1 -9 68.00 5.37
0 -1 9 87.28 5.74
0 1 -9 69.90 4.59
0 1 -10 0.10 0.46
0 -1 -10 0.00 0.63
0 1 10 -0.76 0.88
0 -1 10 0.11 0.65
0 -1 10 -0.52 0.70
0 1 10 -0.31 0.83
0 -1 11 2.13 1.52
0 1 -11 0.29 0.56
0 1 11 3.60 1.94
0 -1 -11 1.74 1.10
0 -1 11 0.72 1.38
0 1 11 1.43 1.05
0 -1 12 0.50 0.78
0 1 -12 -0.77 1.02
0 -1 -12 0.77 1.15
0 1 -12 0.15 0.48
0 1 12 -0.29 0.74
0 -1 12 1.12 1.46
0 1 12 -1.69 1.19
0 -1 13 12.63 3.29
0 1 13 10.13 2.69
0 -1 -13 10.15 2.80
0 1 -13 3.35 1.69
0 1 13 14.62 3.83
0 -1 13 12.65 3.21
0 1 -13 2.35 2.05
0 -1 14 1.36 1.13
0 -1 14 -1.18 1.37
0 1 14 1.32 1.23
0 1 -14 -0.78 1.12
0 -1 -14 -0.42 1.16
0 1 14 1.59 1.62
0 -1 15 6.61 2.20
0 1 -15 1.46 1.85
0 -1 15 3.14 2.67
0 1 15 5.22 2.62
0 -1 -15 2.02 1.76
0 -1 16 0.54 1.02
0 1 -16 0.32 1.19
0 1 16 0.31 0.99
0 -1 -16 -0.69 0.76
0 -1 16 -0.97 2.13
0 -1 -17 0.68 1.24
0 -1 17 1.04 1.99
0 1 17 2.07 1.64
0 1 -17 -0.31 0.88
0 -1 17 0.15 1.49
0 1 18 -4.47 2.10
0 -1 18 0.14 0.64
0 1 19 2.16 1.22
0 1 -19 0.54 0.64
0 -1 19 1.83 1.19
0 -1 -19 0.28 0.55
0 1 -20 0.03 0.48
0 -1 20 -0.11 0.88
0 1 20 -1.32 0.88
0 -1 -20 -0.25 0.62
0 -1 21 1.67 1.44
0 -1 -21 0.80 0.97
0 1 -21 0.06 0.58
0 1 21 0.82 1.12
0 1 22 0.67 0.70
0 -1 22 -0.37 0.67
0 -1 -22 0.55 0.68
0 1 -22 0.95 0.81
0 -1 23 -0.20 0.63
0 -1 -23 -0.49 0.55
0 1 -23 0.03 0.54
0 1 23 0.30 0.63
0 -1 -24 0.09 0.49
0 -1 24 0.60 0.62
0 1 -24 -0.53 0.49
0 1 24 0.59 0.58
0 1 25 -0.26 0.72
0 -1 25 -1.02 0.89
0 -1 -25 1.17 0.88
0 1 -25 2.41 0.97
0 -1 26 -0.18 0.75
0 1 -26 0.33 0.50
0 -1 -26 0.35 0.59
0 1 26 -1.18 0.78
0 1 -27 1.23 0.62
0 -1 -27 0.05 0.59
0 1 27 -0.48 0.37
0 -1 27 1.36 0.69
0 -1 28 0.50 0.47
0 -2 0 871.10 9.75
0 2 1 91.96 2.73
0 -2 1 101.15 3.38
0 2 2 3103.29 19.93
0 -2 2 3095.05 18.26
0 -2 -3 78.30 3.20
0 -2 3 82.78 3.53
0 -2 4 26.38 2.19
0 -2 -4 23.60 2.02
0 -2 -4 25.24 1.92
0 -2 4 23.39 2.12
0 -2 -5 1581.66 15.82
0 -2 -5 1593.58 16.16
0 -2 6 535.21 11.11
0 -2 -6 526.15 9.59
0 2 6 517.07 11.52
0 -2 -6 506.83 9.57
0 -2 -7 221.63 6.33
0 -2 7 211.34 8.45
0 -2 7 220.39 7.66
0 2 7 222.03 8.04
0 -2 -7 214.66 8.18
0 2 -7 212.51 7.76
0 2 7 204.94 8.70
0 -2 8 260.28 8.91
0 2 8 246.06 9.19
0 -2 -8 255.05 9.67
0 -2 8 245.05 9.92
0 2 8 257.80 10.51
0 2 -8 237.83 8.96
0 2 -9 18.70 2.01
0 -2 9 17.36 2.53
0 2 -9 16.94 2.26
0 -2 -9 18.54 2.78
0 2 9 13.96 2.68
0 2 9 18.22 2.53
0 2 -9 20.62 2.73
0 -2 9 21.53 2.89
0 2 -10 475.32 10.46
0 -2 -10 515.95 15.36
0 -2 10 500.71 13.92
0 2 -10 490.93 14.44
0 2 -10 487.14 12.88
0 2 10 473.47 13.95
0 -2 10 513.35 14.87
0 2 10 514.31 16.77
0 2 -11 4.87 1.54
0 -2 11 5.23 1.54
0 -2 11 4.27 1.63
0 2 11 4.56 1.83
0 -2 -11 3.59 1.54
0 2 -11 4.94 1.37
0 2 11 1.29 0.66
0 -2 12 293.61 12.00
0 2 12 300.29 12.46
0 2 -12 318.05 11.58
0 -2 -12 303.51 13.14
0 -2 12 304.93 13.19
0 -2 13 24.07 4.00
0 -2 -13 26.11 4.07
0 2 13 28.84 4.12
0 -2 13 23.44 3.57
0 2 -13 26.92 3.57
0 -2 -14 443.19 17.63
0 -2 14 388.50 15.26
0 2 14 393.13 15.76
0 -2 14 405.09 17.19
0 2 -14 454.84 17.87
0 -2 15 62.51 6.32
0 -2 15 56.26 6.85
0 2 15 61.32 6.58
0 2 -15 68.97 7.23
0 -2 -15 66.11 7.25
0 2 -16 0.00 1.57
0 2 16 -0.17 0.69
0 -2 16 -0.14 1.63
0 -2 17 40.68 5.61
0 2 17 38.05 5.61
0 2 -17 33.41 5.57
0 -2 17 22.91 4.92
0 -2 18 185.97 8.08
0 -2 18 171.41 13.71
0 -2 -18 181.42 7.16
0 2 -19 52.23 3.89
0 -2 -19 50.02 3.86
0 -2 19 49.31 4.27
0 2 19 47.39 3.90
0 -2 -20 117.91 6.07
0 2 20 119.55 6.33
0 -2 20 112.93 6.55
0 2 -20 121.01 6.02
0 2 -21 2.35 0.83
0 -2 -21 4.61 1.35
0 2 21 3.28 1.09
0 -2 21 1.20 0.81
0 2 22 500.48 12.82
0 2 -22 529.52 12.60
0 -2 22 481.91 13.38
0 -2 -22 505.05 12.47
0 -2 23 25.79 3.04
0 2 23 27.16 2.95
0 2 -23 31.53 3.04
0 -2 -23 29.87 3.06
0 2 24 22.98 2.62
0 2 -24 21.35 2.41
0 -2 -24 20.94 2.46
0 -2 24 20.90 2.69
0 -2 25 8.88 1.63
0 2 -25 10.83 1.68
0 2 25 10.14 1.68
0 -2 -25 9.27 1.57
0 2 -26 51.30 3.34
0 -2 26 52.47 3.79
0 -2 -26 48.35 3.39
0 -2 -27 61.75 3.50
0 -2 27 62.31 3.77
0 -2 28 12.05 1.50
0 3 0 0.53 0.38
0 -3 0 0.31 0.37
0 3 1 63.13 3.24
0 -3 -1 59.03 1.57
0 -3 1 62.81 3.32
0 -3 2 0.06 0.58
0 3 2 -0.43 0.47
0 -3 2 -0.10 0.35
0 3 3 3.86 1.01
0 -3 3 2.77 0.99
0 -3 3 1.32 0.58
0 -3 4 0.19 0.60
0 -3 4 -1.22 0.80
0 3 4 0.03 0.48
0 -3 -5 196.29 6.56
0 -3 5 217.58 7.31
0 -3 6 0.02 0.53
0 -3 -6 -0.06 0.46
0 3 7 0.29 0.72
0 -3 7 -0.20 0.61
0 -3 7 0.53 0.88
0 -3 7 1.00 0.42
0 3 -7 0.25 0.52
0 -3 -7 0.25 0.61
0 -3 8 0.24 0.71
0 3 -8 1.62 1.01
0 -3 8 0.62 0.94
0 -3 8 0.15 0.26
0 -3 -8 0.25 0.52
0 3 8 0.24 0.57
0 -3 -9 6.52 1.64
0 3 9 8.53 1.99
0 -3 9 4.97 2.03
0 3 -9 3.28 1.75
0 -3 -9 5.00 1.53
0 -3 -10 -0.03 0.32
0 3 -10 0.09 0.64
0 -3 -10 0.48 0.56
0 3 10 -1.04 0.85
0 -3 10 0.06 0.83
0 -3 11 32.87 4.21
0 3 -11 20.32 3.21
0 3 -11 10.39 3.22
0 3 11 20.90 3.43
0 -3 11 23.10 3.88
0 -3 -11 22.13 2.93
0 -3 12 0.65 0.75
0 3 -12 1.16 0.87
0 3 -12 -0.03 0.83
0 3 12 -0.18 0.69
0 -3 12 0.96 0.74
0 -3 13 4.46 2.33
0 3 -13 1.98 1.43
0 3 13 5.18 2.13
0 -3 13 4.73 2.16
0 3 -13 0.36 0.85
0 3 14 0.27 0.72
0 3 -14 0.21 0.82
0 -3 14 0.88 1.15
0 -3 14 -0.60 0.86
0 3 15 3.50 2.20
0 -3 15 -0.91 1.50
0 -3 15 0.39 0.87
0 3 15 -0.08 1.13
0 -3 16 -0.77 0.88
0 3 16 2.65 2.44
0 3 16 -1.82 1.49
0 -3 16 1.00 1.99
0 3 -16 1.43 1.52
0 3 17 4.83 2.37
0 -3 17 1.05 1.69
0 3 -17 0.26 1.52
0 3 17 2.73 2.79
0 -3 17 -2.12 1.45
0 -3 18 0.70 0.79
0 3 -18 -0.82 0.66
0 -3 -18 -0.80 0.67
0 -3 19 1.65 1.22
0 -3 -19 0.38 0.61
0 3 -19 0.48 0.47
0 -3 20 1.65 1.14
0 3 -20 0.29 0.61
0 -3 -20 0.00 0.57
0 -3 -21 -0.01 0.47
0 3 -21 -0.36 0.53
0 -3 21 0.16 0.71
0 -3 -22 1.14 0.92
0 3 -22 0.61 0.68
0 -3 22 0.04 0.69
0 -3 23 1.48 0.94
0 -3 -23 -0.48 0.51
0 3 -23 0.62 0.79
0 -3 24 0.88 0.93
0 -3 -24 0.64 0.77
0 3 -24 -0.21 0.57
0 -3 -25 1.44 0.93
0 -3 25 1.73 0.95
0 3 -25 0.70 0.46
0 -3 26 0.67 0.87
0 -3 -26 0.32 0.59
0 -3 27 0.79 0.73
0 -4 0 1557.14 18.79
0 -4 1 544.78 11.09
0 -4 1 516.60 11.08
0 -4 2 1.15 0.76
0 -4 -2 1.70 0.40
0 -4 3 173.98 6.20
0 -4 3 177.53 6.65
0 4 3 167.51 5.74
0 -4 4 43.29 3.43
0 -4 4 36.20 2.86
0 4 4 41.35 3.24
0 4 5 79.19 4.80
0 -4 5 91.79 5.12
0 -4 6 3.49 1.22
0 4 6 4.70 1.46
0 -4 6 3.22 1.14
0 -4 -6 4.03 1.19
0 -4 7 278.43 9.85
0 -4 7 288.53 9.81
0 4 7 252.53 10.05
0 -4 -7 286.89 9.45
0 -4 -8 877.57 17.02
0 -4 8 776.52 12.31
0 4 -8 827.78 18.40
0 -4 8 851.70 18.73
0 4 8 831.53 19.53
0 4 8 819.36 19.42
0 -4 -8 798.21 15.78
0 -4 8 851.03 17.63
0 -4 9 198.71 9.68
0 -4 -9 216.91 8.38
0 4 -9 215.72 9.61
0 4 9 198.64 9.52
0 -4 -9 206.85 8.28
0 4 9 194.17 9.95
0 -4 9 194.70 8.86
0 -4 10 138.93 7.87
0 -4 -10 155.54 7.44
0 -4 -10 163.73 7.35
0 4 10 140.26 8.46
0 4 -10 149.39 8.42
0 4 10 147.17 9.25
0 4 -11 493.45 16.27
0 4 11 473.45 15.98
0 4 11 465.80 17.23
0 -4 11 471.24 15.18
0 -4 12 430.34 15.26
0 -4 12 422.77 15.55
0 4 -12 444.94 16.24
0 4 12 453.36 18.02
0 4 12 390.03 15.53
0 4 -12 419.49 14.57
0 4 13 322.11 15.90
0 -4 13 362.09 15.12
0 4 -13 360.66 14.11
0 4 -13 356.99 15.30
0 -4 13 342.02 14.15
0 4 13 345.57 14.86
0 4 -14 18.94 3.44
0 4 14 18.37 3.79
0 4 14 21.91 4.49
0 -4 14 17.50 3.42
0 4 -14 24.01 4.18
0 -4 14 17.49 3.65
0 -4 15 92.31 8.62
0 -4 15 79.31 7.44
0 4 15 90.92 8.38
0 4 15 98.13 9.62
0 4 16 529.62 21.31
0 -4 16 506.12 19.70
0 4 16 573.77 24.05
0 -4 -17 17.41 2.32
0 -4 18 6.11 1.51
0 4 -18 7.50 1.46
0 -4 -18 6.17 1.42
0 -4 -19 10.92 1.86
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-28 -1 0 -1.58 0.74
-28 1 0 -0.93 0.65
-28 -1 -1 -0.71 0.46
-28 1 -1 -1.41 0.86
-28 -1 -2 -0.36 0.51
-28 1 -2 -0.73 0.61
-28 -1 -3 -0.40 0.40
-28 1 -3 -1.35 0.76
-28 -1 -4 0.04 0.34
-28 1 -4 -0.73 0.58
-28 -1 -5 0.72 0.51
-28 1 -5 -0.42 0.45
-28 2 4 25.34 1.98
-28 2 4 24.04 2.05
-28 2 3 0.85 0.47
-28 2 2 23.16 2.03
-28 2 1 8.72 1.30
-28 2 0 23.70 2.05
-28 2 -1 0.14 0.50
-28 2 -2 53.50 3.08
-28 -2 -3 23.91 1.74
-28 2 -3 26.82 2.16
-28 -2 -4 12.50 1.29
-28 2 -4 8.59 1.17
-28 3 3 0.62 0.43
-28 3 2 0.16 0.40
-28 3 1 0.42 0.45
-28 3 0 -0.65 0.55
-28 3 -1 -1.67 0.85
-28 3 -2 -1.55 0.73
-28 3 -3 -0.99 0.68
0 0 0 0.00 0.00
;
_shelx_hkl_checksum 40487
_shelx_res_file
;
TITL a in C2/c #15
a.res
created by SHELXL-2018/1 at 21:24:56 on 30-May-2019
REM reset to C2/c #15
CELL 1.54178 23.8845 16.222 23.6679 90 90.502 90
ZERR 2 0.0004 0.0003 0.0004 0 0.001 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H N O S Zn
UNIT 312 364 168 14 24 12
EQIV $1 0.5+X,0.5+Y,+Z
DFIX 0.85 O2 H2b O2 H2a
DFIX 0.85 O1 H1a O1 H1b
DANG 2.6 H2b N3
L.S. 16 0 0
PLAN 40
HTAB O1 N3
HTAB O1 S1
HTAB O2 S2_$1
HTAB O2 N3
BOND $h
conf
fmap 2
acta
REM
REM
REM
WGHT 0.094800 9.393301
FVAR 0.12694
C1 1 0.554726 0.669929 0.679491 11.00000 0.04005 0.04172 =
0.04691 -0.00640 0.00307 -0.00805
C2 1 0.427948 0.173025 0.694655 11.00000 0.05231 0.04079 =
0.03690 0.01009 -0.00089 -0.00628
C3 1 0.738978 0.553374 0.516593 11.00000 0.03581 0.05447 =
0.04106 0.00360 -0.00275 -0.00702
C4 1 0.536272 0.351485 0.689875 11.00000 0.04590 0.04901 =
0.04763 -0.00559 0.00667 -0.00528
AFIX 43
H4 2 0.503585 0.324907 0.700728 11.00000 -1.20000
AFIX 0
C5 1 0.597710 0.442333 0.682115 11.00000 0.04305 0.03698 =
0.04446 -0.00372 0.00344 0.00328
AFIX 43
H5 2 0.618221 0.490900 0.685038 11.00000 -1.20000
AFIX 0
C6 1 0.664442 0.362959 0.619956 11.00000 0.04413 0.04453 =
0.03155 0.00422 0.00563 0.01113
AFIX 23
H6A 2 0.684802 0.414386 0.616244 11.00000 -1.20000
H6B 2 0.654710 0.343674 0.582340 11.00000 -1.20000
AFIX 0
C7 1 0.701238 0.299763 0.649170 11.00000 0.03353 0.03604 =
0.02712 0.00085 0.00505 0.00512
C8 1 0.738799 0.325413 0.691721 11.00000 0.04024 0.02609 =
0.02790 -0.00251 0.00729 0.00012
C9 1 0.766940 0.265312 0.723944 11.00000 0.03132 0.03525 =
0.02485 -0.00135 0.00411 -0.00311
C10 1 0.758653 0.181508 0.713304 11.00000 0.03417 0.02968 =
0.02941 0.00354 0.00378 0.00177
C11 1 0.723904 0.157654 0.668623 11.00000 0.02885 0.02691 =
0.03688 -0.00247 0.00817 -0.00170
C12 1 0.695121 0.216138 0.636247 11.00000 0.03058 0.03969 =
0.02785 -0.00444 0.00326 0.00159
C13 1 0.658775 0.189714 0.587064 11.00000 0.05234 0.05451 =
0.04257 -0.01353 -0.01164 0.00685
AFIX 137
H13A 2 0.664139 0.131968 0.580086 11.00000 -1.50000
H13B 2 0.668857 0.220532 0.554054 11.00000 -1.50000
H13C 2 0.620194 0.199824 0.595747 11.00000 -1.50000
AFIX 0
C14 1 0.747747 0.416298 0.702452 11.00000 0.07181 0.02894 =
0.04836 -0.00091 -0.00561 -0.00212
AFIX 137
H14A 2 0.718220 0.436925 0.725803 11.00000 -1.50000
H14B 2 0.747605 0.445359 0.667117 11.00000 -1.50000
H14C 2 0.783103 0.424355 0.721254 11.00000 -1.50000
AFIX 0
C15 1 0.806106 0.292073 0.771622 11.00000 0.03347 0.04421 =
0.03005 -0.00132 0.00154 -0.00601
AFIX 23
H15A 2 0.835851 0.251744 0.775713 11.00000 -1.20000
H15B 2 0.823114 0.344359 0.761733 11.00000 -1.20000
AFIX 0
C16 1 0.787951 0.117615 0.750050 11.00000 0.08365 0.03864 =
0.05812 0.00780 -0.02547 0.00772
AFIX 137
H16A 2 0.763578 0.071271 0.755433 11.00000 -1.50000
H16B 2 0.797177 0.141523 0.786049 11.00000 -1.50000
H16C 2 0.821604 0.099691 0.731881 11.00000 -1.50000
AFIX 0
C17 1 0.716840 0.067282 0.653515 11.00000 0.03442 0.03019 =
0.05032 -0.00775 0.00738 -0.00173
AFIX 23
H17A 2 0.725267 0.059503 0.613854 11.00000 -1.20000
H17B 2 0.743226 0.034683 0.675463 11.00000 -1.20000
AFIX 0
C18 1 0.726210 0.352265 0.887404 11.00000 0.03842 0.04405 =
0.03245 0.00045 0.00213 0.00787
AFIX 43
H18 2 0.700825 0.386147 0.905849 11.00000 -1.20000
AFIX 0
C19 1 0.783646 0.257156 0.872922 11.00000 0.03911 0.04187 =
0.03202 0.00362 0.00119 0.00731
AFIX 43
H19 2 0.807040 0.211682 0.877031 11.00000 -1.20000
AFIX 0
C20 1 0.620911 0.066587 0.698631 11.00000 0.04343 0.04081 =
0.04826 -0.01541 0.01170 -0.00792
AFIX 43
H20 2 0.625702 0.111904 0.722251 11.00000 -1.20000
AFIX 0
C21 1 0.588111 -0.034252 0.656125 11.00000 0.04499 0.04502 =
0.06208 -0.02128 0.01061 -0.01626
AFIX 43
H21 2 0.563117 -0.074724 0.644141 11.00000 -1.20000
AFIX 0
C22 1 0.445947 0.567178 0.629698 11.00000 0.04724 0.03218 =
0.04047 0.00666 -0.00895 -0.01355
AFIX 43
H22 2 0.467827 0.614246 0.625923 11.00000 -1.20000
AFIX 0
C23 1 0.408140 0.460885 0.660246 11.00000 0.06312 0.04388 =
0.04621 0.01550 -0.00658 -0.02027
AFIX 43
H23 2 0.398388 0.417930 0.684250 11.00000 -1.20000
AFIX 0
C24 1 0.398272 0.569315 0.533396 11.00000 0.04227 0.03135 =
0.03267 0.00177 -0.00529 -0.00748
AFIX 23
H24A 2 0.358311 0.564246 0.526602 11.00000 -1.20000
H24B 2 0.417365 0.535781 0.505633 11.00000 -1.20000
AFIX 0
C25 1 0.415487 0.658582 0.526175 11.00000 0.03356 0.02899 =
0.02677 0.00275 -0.00478 -0.00336
C26 1 0.384666 0.719434 0.553763 11.00000 0.02947 0.03711 =
0.02793 -0.00017 0.00060 -0.00438
C27 1 0.400014 0.802232 0.547694 11.00000 0.02902 0.03606 =
0.02941 -0.00477 -0.00371 0.00145
C28 1 0.443181 0.824632 0.510540 11.00000 0.03267 0.02912 =
0.03622 0.00486 -0.00579 -0.00524
C29 1 0.473536 0.762472 0.483060 11.00000 0.02664 0.03657 =
0.02844 0.00369 -0.00077 -0.00138
C30 1 0.461036 0.679228 0.492344 11.00000 0.02928 0.03279 =
0.02971 0.00128 -0.00308 0.00132
C31 1 0.496972 0.612365 0.466617 11.00000 0.04953 0.03805 =
0.06225 -0.00126 0.01165 0.00749
AFIX 137
H31A 2 0.511191 0.577130 0.496002 11.00000 -1.50000
H31B 2 0.527676 0.637122 0.446957 11.00000 -1.50000
H31C 2 0.474830 0.580454 0.440583 11.00000 -1.50000
AFIX 0
C32 1 0.335370 0.695799 0.590201 11.00000 0.04258 0.05152 =
0.05357 -0.00766 0.01693 -0.01182
AFIX 137
H32A 2 0.325497 0.639342 0.583140 11.00000 -1.50000
H32B 2 0.304041 0.730638 0.581232 11.00000 -1.50000
H32C 2 0.345333 0.702438 0.629320 11.00000 -1.50000
AFIX 0
C33 1 0.371743 0.868171 0.582646 11.00000 0.03599 0.04249 =
0.04173 -0.00937 -0.00660 0.00515
AFIX 23
H33A 2 0.369433 0.918930 0.561088 11.00000 -1.20000
H33B 2 0.333966 0.850917 0.591617 11.00000 -1.20000
AFIX 0
C34 1 0.455493 0.914840 0.500158 11.00000 0.05434 0.03125 =
0.06603 0.00485 0.00368 -0.00424
AFIX 137
H34A 2 0.473631 0.937930 0.532873 11.00000 -1.50000
H34B 2 0.421081 0.943700 0.492916 11.00000 -1.50000
H34C 2 0.479577 0.920123 0.468100 11.00000 -1.50000
AFIX 0
C35 1 0.519392 0.785645 0.441975 11.00000 0.03397 0.04632 =
0.03400 0.00683 0.00209 -0.00531
AFIX 23
H35A 2 0.522268 0.742795 0.413563 11.00000 -1.20000
H35B 2 0.508851 0.836300 0.422878 11.00000 -1.20000
AFIX 0
C36 1 0.439759 0.858577 0.713707 11.00000 0.05350 0.05317 =
0.03686 0.00533 -0.00486 -0.01117
AFIX 43
H36 2 0.450048 0.832719 0.747296 11.00000 -1.20000
AFIX 0
C37 1 0.433284 0.947956 0.650330 11.00000 0.05161 0.03902 =
0.04091 -0.00138 -0.00465 -0.00341
AFIX 43
H37 2 0.436553 0.996009 0.629184 11.00000 -1.20000
AFIX 0
C38 1 0.620188 0.751569 0.464747 11.00000 0.03558 0.04160 =
0.03907 -0.00988 0.00345 -0.00193
AFIX 43
H38 2 0.622667 0.703022 0.444020 11.00000 -1.20000
AFIX 0
C39 1 0.637761 0.850694 0.517722 11.00000 0.03907 0.05380 =
0.06955 -0.02064 -0.00031 -0.00461
AFIX 43
H39 2 0.656963 0.885860 0.542132 11.00000 -1.20000
AFIX 0
N1 3 0.549639 0.617226 0.711680 11.00000 0.05750 0.04613 =
0.04815 0.00254 0.00303 -0.00985
N2 3 0.461219 0.121750 0.699525 11.00000 0.05118 0.04414 =
0.05545 0.01082 -0.00092 0.00366
N3 3 0.727971 0.622872 0.522286 11.00000 0.05788 0.04905 =
0.05146 -0.00051 0.00428 -0.00880
N4 3 0.549531 0.429003 0.706942 11.00000 0.03758 0.04300 =
0.03734 -0.00532 0.00235 0.00408
N5 3 0.573236 0.317319 0.656942 11.00000 0.05262 0.04347 =
0.05005 -0.00861 0.00790 -0.00012
N6 3 0.613024 0.377106 0.652369 11.00000 0.04052 0.03835 =
0.03329 -0.00009 0.00070 0.00714
N7 3 0.777471 0.300811 0.825566 11.00000 0.03269 0.03608 =
0.02925 -0.00136 -0.00148 -0.00116
N8 3 0.740118 0.363007 0.834545 11.00000 0.04610 0.04113 =
0.03376 0.00240 -0.00006 0.00650
N9 3 0.751925 0.287574 0.913023 11.00000 0.03720 0.04470 =
0.02822 0.00610 0.00146 0.00544
N10 3 0.659657 0.038117 0.664494 11.00000 0.03918 0.02981 =
0.04051 -0.00949 0.00547 -0.00573
N11 3 0.639274 -0.028432 0.636326 11.00000 0.05052 0.04650 =
0.06804 -0.02656 0.01236 -0.01214
N12 3 0.574640 0.022955 0.695145 11.00000 0.04047 0.03473 =
0.04359 -0.00421 0.00739 -0.00475
N13 3 0.444946 0.520061 0.675176 11.00000 0.04504 0.03401 =
0.03427 0.00538 -0.00401 -0.00411
N14 3 0.387102 0.468719 0.609010 11.00000 0.06173 0.04228 =
0.04924 0.01403 -0.01020 -0.02493
N15 3 0.411732 0.538461 0.590375 11.00000 0.03844 0.02985 =
0.03540 0.00533 -0.00268 -0.01033
N16 3 0.403500 0.882632 0.635097 11.00000 0.03601 0.03915 =
0.03778 -0.00835 -0.00121 0.00156
N17 3 0.406749 0.824064 0.675869 11.00000 0.05664 0.05420 =
0.04347 0.00336 -0.00330 -0.01645
N18 3 0.457542 0.935157 0.699575 11.00000 0.03794 0.04412 =
0.03803 -0.00575 -0.00176 -0.00489
N19 3 0.574303 0.797075 0.468759 11.00000 0.03365 0.04062 =
0.03810 -0.00229 0.00642 -0.00686
N20 3 0.585032 0.861873 0.503613 11.00000 0.04160 0.04913 =
0.08201 -0.02114 0.00121 -0.00216
N21 3 0.661833 0.784190 0.494003 11.00000 0.03277 0.04640 =
0.04017 -0.00888 0.00254 -0.00241
S1 5 0.561532 0.742188 0.631639 11.00000 0.07750 0.04758 =
0.06877 0.01310 0.01243 -0.00769
S2 5 0.379338 0.243338 0.688650 11.00000 0.07168 0.04799 =
0.07089 0.00949 -0.00451 0.01598
S3 5 0.754457 0.456266 0.509053 11.00000 0.05810 0.04841 =
0.07306 0.00124 -0.00338 0.00688
ZN1 6 0.500000 0.525201 0.750000 10.50000 0.03849 0.03473 =
0.02987 0.00000 0.00027 0.00000
ZN2 6 0.750000 0.750000 0.500000 10.50000 0.03248 0.03811 =
0.02704 -0.00480 0.00343 -0.00422
ZN3 6 0.500000 0.030406 0.750000 10.50000 0.03398 0.03259 =
0.03472 0.00000 0.00076 0.00000
O1 4 0.614748 0.569266 0.574458 11.00000 0.14854 0.09706 =
0.14839 -0.02419 0.08414 -0.01248
H1A 2 0.599387 0.614432 0.586668 11.00000 -1.50000
H1B 2 0.642084 0.586243 0.553820 11.00000 -1.50000
O2 4 0.825151 0.571620 0.627989 10.75000 0.18185 0.08563 =
0.15186 0.01593 -0.09725 -0.03500
H2A 2 0.831878 0.617550 0.643869 10.75000 -1.50000
H2B 2 0.797058 0.587715 0.607906 10.75000 -1.50000
HKLF 4
REM a in C2/c #15
REM R1 = 0.0532 for 7237 Fo > 4sig(Fo) and 0.0582 for all 8164 data
REM 620 parameters refined using 5 restraints
END
WGHT 0.0948 9.3917
REM Highest difference peak 1.811, deepest hole -0.438, 1-sigma level 0.094
Q1 1 0.5000 -0.0335 0.7500 10.50000 0.05 1.81
Q2 1 0.5000 0.4746 0.7500 10.50000 0.05 1.70
Q3 1 0.7171 0.7492 0.4862 11.00000 0.05 1.28
Q4 1 0.7218 0.4585 0.4898 11.00000 0.05 0.72
Q5 1 0.5386 0.5283 0.7685 11.00000 0.05 0.69
Q6 1 0.5382 0.0171 0.7658 11.00000 0.05 0.67
Q7 1 0.4112 0.2458 0.7009 11.00000 0.05 0.56
Q8 1 0.5309 0.7525 0.6147 11.00000 0.05 0.56
Q9 1 0.7923 0.4591 0.5091 11.00000 0.05 0.55
Q10 1 0.3635 0.2033 0.6705 11.00000 0.05 0.50
Q11 1 0.5930 0.7590 0.6427 11.00000 0.05 0.49
Q12 1 0.7683 0.6176 0.5159 11.00000 0.05 0.44
Q13 1 0.7518 0.4800 0.5363 11.00000 0.05 0.44
Q14 1 0.7423 0.1741 0.6856 11.00000 0.05 0.41
Q15 1 0.7014 0.1849 0.6601 11.00000 0.05 0.41
Q16 1 0.7391 0.6152 0.4871 11.00000 0.05 0.41
Q17 1 0.3448 0.2523 0.6710 11.00000 0.05 0.40
Q18 1 0.6604 0.7210 0.4959 11.00000 0.05 0.40
Q19 1 0.4505 0.6703 0.5203 11.00000 0.05 0.40
Q20 1 0.4135 0.8175 0.5227 11.00000 0.05 0.39
Q21 1 0.4302 0.6751 0.4993 11.00000 0.05 0.38
Q22 1 0.7274 0.3203 0.6639 11.00000 0.05 0.38
Q23 1 0.4287 0.5572 0.6651 11.00000 0.05 0.38
Q24 1 0.5657 0.4757 0.6891 11.00000 0.05 0.38
Q25 1 0.7600 0.2225 0.7199 11.00000 0.05 0.37
Q26 1 0.4790 0.0196 0.7832 11.00000 0.05 0.36
Q27 1 0.7050 0.2574 0.6346 11.00000 0.05 0.35
Q28 1 0.5815 0.6362 0.5080 11.00000 0.05 0.35
Q29 1 0.4114 0.6949 0.5519 11.00000 0.05 0.35
Q30 1 0.4855 0.5329 0.7817 11.00000 0.05 0.34
Q31 1 0.5371 0.6271 0.4807 11.00000 0.05 0.33
Q32 1 0.5725 0.7014 0.6133 11.00000 0.05 0.33
Q33 1 0.7555 0.3087 0.7097 11.00000 0.05 0.33
Q34 1 0.7809 0.2728 0.7454 11.00000 0.05 0.33
Q35 1 0.6285 0.6395 0.5230 11.00000 0.05 0.32
Q36 1 0.5832 0.0513 0.6792 11.00000 0.05 0.32
Q37 1 0.6635 0.4616 0.6629 11.00000 0.05 0.32
Q38 1 0.5804 0.6947 0.4759 11.00000 0.05 0.32
Q39 1 0.7609 0.2209 0.9113 11.00000 0.05 0.31
Q40 1 0.5478 0.7402 0.6582 11.00000 0.05 0.31
;
_shelx_res_checksum 74093
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
C C1 0.55473(13) 0.6699(2) 0.67949(14) 0.0429(7) Uani d 1
C C2 0.42795(14) 0.1730(2) 0.69465(13) 0.0433(7) Uani d 1
C C3 0.73898(13) 0.5534(2) 0.51659(13) 0.0438(7) Uani d 1
C C4 0.53627(14) 0.3515(2) 0.68987(14) 0.0475(7) Uani d 1
H H4 0.503585 0.324907 0.700728 0.057 Uiso calc 1
C C5 0.59771(13) 0.4423(2) 0.68211(13) 0.0415(7) Uani d 1
H H5 0.618221 0.490900 0.685038 0.050 Uiso calc 1
C C6 0.66444(13) 0.3630(2) 0.61996(12) 0.0400(7) Uani d 1
H H6A 0.684802 0.414386 0.616244 0.048 Uiso calc 1
H H6B 0.654710 0.343674 0.582340 0.048 Uiso calc 1
C C7 0.70124(11) 0.29976(18) 0.64917(11) 0.0322(6) Uani d 1
C C8 0.73880(11) 0.32541(17) 0.69172(11) 0.0314(6) Uani d 1
C C9 0.76694(11) 0.26531(18) 0.72394(11) 0.0305(5) Uani d 1
C C10 0.75865(11) 0.18151(17) 0.71330(11) 0.0311(5) Uani d 1
C C11 0.72390(11) 0.15765(17) 0.66862(11) 0.0308(5) Uani d 1
C C12 0.69512(11) 0.21614(18) 0.63625(11) 0.0327(6) Uani d 1
C C13 0.65877(15) 0.1897(2) 0.58706(14) 0.0499(8) Uani d 1
H H13A 0.664139 0.131968 0.580086 0.075 Uiso calc 1
H H13B 0.668857 0.220532 0.554054 0.075 Uiso calc 1
H H13C 0.620194 0.199824 0.595747 0.075 Uiso calc 1
C C14 0.74775(16) 0.4163(2) 0.70245(14) 0.0497(8) Uani d 1
H H14A 0.718220 0.436925 0.725803 0.075 Uiso calc 1
H H14B 0.747605 0.445359 0.667117 0.075 Uiso calc 1
H H14C 0.783103 0.424355 0.721254 0.075 Uiso calc 1
C C15 0.80611(12) 0.2921(2) 0.77162(11) 0.0359(6) Uani d 1
H H15A 0.835851 0.251744 0.775713 0.043 Uiso calc 1
H H15B 0.823114 0.344359 0.761733 0.043 Uiso calc 1
C C16 0.78795(19) 0.1176(2) 0.75005(16) 0.0603(10) Uani d 1
H H16A 0.763578 0.071271 0.755433 0.090 Uiso calc 1
H H16B 0.797177 0.141523 0.786049 0.090 Uiso calc 1
H H16C 0.821604 0.099691 0.731881 0.090 Uiso calc 1
C C17 0.71684(12) 0.06728(18) 0.65351(14) 0.0383(6) Uani d 1
H H17A 0.725267 0.059503 0.613854 0.046 Uiso calc 1
H H17B 0.743226 0.034683 0.675463 0.046 Uiso calc 1
C C18 0.72621(12) 0.3523(2) 0.88740(12) 0.0383(6) Uani d 1
H H18 0.700825 0.386147 0.905849 0.046 Uiso calc 1
C C19 0.78365(13) 0.25716(19) 0.87292(12) 0.0377(6) Uani d 1
H H19 0.807040 0.211682 0.877031 0.045 Uiso calc 1
C C20 0.62091(13) 0.0666(2) 0.69863(14) 0.0441(7) Uani d 1
H H20 0.625702 0.111904 0.722251 0.053 Uiso calc 1
C C21 0.58811(14) -0.0343(2) 0.65612(16) 0.0506(8) Uani d 1
H H21 0.563117 -0.074724 0.644141 0.061 Uiso calc 1
C C22 0.44595(13) 0.56718(19) 0.62970(13) 0.0400(7) Uani d 1
H H22 0.467827 0.614246 0.625923 0.048 Uiso calc 1
C C23 0.40814(16) 0.4609(2) 0.66025(14) 0.0511(8) Uani d 1
H H23 0.398388 0.417930 0.684250 0.061 Uiso calc 1
C C24 0.39827(12) 0.56932(18) 0.53340(12) 0.0355(6) Uani d 1
H H24A 0.358311 0.564246 0.526602 0.043 Uiso calc 1
H H24B 0.417365 0.535781 0.505633 0.043 Uiso calc 1
C C25 0.41549(11) 0.65858(17) 0.52618(10) 0.0298(5) Uani d 1
C C26 0.38467(11) 0.71943(18) 0.55376(11) 0.0315(6) Uani d 1
C C27 0.40001(11) 0.80223(18) 0.54769(11) 0.0315(6) Uani d 1
C C28 0.44318(11) 0.82463(17) 0.51054(11) 0.0327(6) Uani d 1
C C29 0.47354(11) 0.76247(18) 0.48306(11) 0.0306(5) Uani d 1
C C30 0.46104(11) 0.67923(17) 0.49234(11) 0.0306(5) Uani d 1
C C31 0.49697(14) 0.6124(2) 0.46662(16) 0.0499(8) Uani d 1
H H31A 0.511191 0.577130 0.496002 0.075 Uiso calc 1
H H31B 0.527676 0.637122 0.446957 0.075 Uiso calc 1
H H31C 0.474830 0.580454 0.440583 0.075 Uiso calc 1
C C32 0.33537(14) 0.6958(2) 0.59020(15) 0.0491(8) Uani d 1
H H32A 0.325497 0.639342 0.583140 0.074 Uiso calc 1
H H32B 0.304041 0.730638 0.581232 0.074 Uiso calc 1
H H32C 0.345333 0.702438 0.629320 0.074 Uiso calc 1
C C33 0.37174(12) 0.8682(2) 0.58265(12) 0.0401(7) Uani d 1
H H33A 0.369433 0.918930 0.561088 0.048 Uiso calc 1
H H33B 0.333966 0.850917 0.591617 0.048 Uiso calc 1
C C34 0.45549(15) 0.9148(2) 0.50016(16) 0.0505(8) Uani d 1
H H34A 0.473631 0.937930 0.532873 0.076 Uiso calc 1
H H34B 0.421081 0.943700 0.492916 0.076 Uiso calc 1
H H34C 0.479577 0.920123 0.468100 0.076 Uiso calc 1
C C35 0.51939(12) 0.7856(2) 0.44197(12) 0.0381(6) Uani d 1
H H35A 0.522268 0.742795 0.413563 0.046 Uiso calc 1
H H35B 0.508851 0.836300 0.422878 0.046 Uiso calc 1
C C36 0.43976(14) 0.8586(2) 0.71371(13) 0.0479(8) Uani d 1
H H36 0.450048 0.832719 0.747296 0.057 Uiso calc 1
C C37 0.43328(14) 0.9480(2) 0.65033(13) 0.0439(7) Uani d 1
H H37 0.436553 0.996009 0.629184 0.053 Uiso calc 1
C C38 0.62019(12) 0.75157(19) 0.46475(13) 0.0387(7) Uani d 1
H H38 0.622667 0.703022 0.444020 0.046 Uiso calc 1
C C39 0.63776(14) 0.8507(2) 0.51772(16) 0.0541(9) Uani d 1
H H39 0.656963 0.885860 0.542132 0.065 Uiso calc 1
N N1 0.54964(13) 0.61723(19) 0.71168(12) 0.0506(7) Uani d 1
N N2 0.46122(12) 0.12175(19) 0.69953(13) 0.0503(7) Uani d 1
N N3 0.72797(13) 0.6229(2) 0.52229(12) 0.0528(7) Uani d 1
N N4 0.54953(10) 0.42900(17) 0.70694(10) 0.0393(5) Uani d 1
N N5 0.57324(12) 0.31732(18) 0.65694(12) 0.0487(6) Uani d 1
N N6 0.61302(10) 0.37711(16) 0.65237(10) 0.0374(5) Uani d 1
N N7 0.77747(9) 0.30081(15) 0.82557(9) 0.0327(5) Uani d 1
N N8 0.74012(11) 0.36301(17) 0.83454(10) 0.0403(6) Uani d 1
N N9 0.75193(10) 0.28757(16) 0.91302(10) 0.0367(5) Uani d 1
N N10 0.65966(10) 0.03812(15) 0.66449(10) 0.0365(5) Uani d 1
N N11 0.63927(12) -0.02843(19) 0.63633(14) 0.0550(8) Uani d 1
N N12 0.57464(11) 0.02296(16) 0.69514(11) 0.0396(6) Uani d 1
N N13 0.44495(11) 0.52006(16) 0.67518(10) 0.0378(5) Uani d 1
N N14 0.38710(13) 0.46872(18) 0.60901(12) 0.0511(7) Uani d 1
N N15 0.41173(10) 0.53846(15) 0.59038(10) 0.0346(5) Uani d 1
N N16 0.40350(10) 0.88263(16) 0.63510(10) 0.0377(5) Uani d 1
N N17 0.40675(13) 0.8241(2) 0.67587(12) 0.0515(7) Uani d 1
N N18 0.45754(10) 0.93516(17) 0.69957(10) 0.0400(6) Uani d 1
N N19 0.57430(10) 0.79708(16) 0.46876(10) 0.0374(5) Uani d 1
N N20 0.58503(12) 0.8619(2) 0.50361(15) 0.0576(8) Uani d 1
N N21 0.66183(10) 0.78419(17) 0.49400(11) 0.0398(6) Uani d 1
S S1 0.56153(5) 0.74219(6) 0.63164(5) 0.0645(3) Uani d 1
S S2 0.37934(5) 0.24334(6) 0.68865(5) 0.0636(3) Uani d 1
S S3 0.75446(4) 0.45627(6) 0.50905(5) 0.0599(3) Uani d 1
Zn Zn1 0.500000 0.52520(3) 0.750000 0.03436(15) Uani d 1
Zn Zn2 0.750000 0.750000 0.500000 0.03252(15) Uani d 1
Zn Zn3 0.500000 0.03041(3) 0.750000 0.03376(15) Uani d 1
O O1 0.6147(2) 0.5693(3) 0.5745(3) 0.1308(19) Uani d 1
H H1A 0.599(4) 0.614(3) 0.587(4) 0.196 Uiso d 1
H H1B 0.642(3) 0.586(6) 0.554(3) 0.196 Uiso d 1
O O2 0.8252(4) 0.5716(4) 0.6280(3) 0.140(3) Uani d 0.75
H H2A 0.832(6) 0.618(4) 0.644(6) 0.211 Uiso d 0.75
H H2B 0.797(3) 0.588(9) 0.608(4) 0.211 Uiso d 0.75
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
C1 0.0400(15) 0.0417(18) 0.0469(17) -0.0081(13) 0.0031(12) -0.0064(14)
C2 0.0523(18) 0.0408(17) 0.0369(15) -0.0063(15) -0.0009(13) 0.0101(13)
C3 0.0358(15) 0.054(2) 0.0411(16) -0.0070(14) -0.0028(12) 0.0036(14)
C4 0.0459(17) 0.0490(19) 0.0476(17) -0.0053(14) 0.0067(14) -0.0056(14)
C5 0.0431(16) 0.0370(16) 0.0445(16) 0.0033(13) 0.0034(13) -0.0037(13)
C6 0.0441(16) 0.0445(17) 0.0316(13) 0.0111(13) 0.0056(11) 0.0042(12)
C7 0.0335(13) 0.0360(15) 0.0271(12) 0.0051(11) 0.0050(10) 0.0008(11)
C8 0.0402(14) 0.0261(13) 0.0279(12) 0.0001(11) 0.0073(10) -0.0025(10)
C9 0.0313(13) 0.0352(14) 0.0249(12) -0.0031(11) 0.0041(10) -0.0013(10)
C10 0.0342(13) 0.0297(14) 0.0294(12) 0.0018(11) 0.0038(10) 0.0035(10)
C11 0.0288(12) 0.0269(13) 0.0369(14) -0.0017(10) 0.0082(10) -0.0025(11)
C12 0.0306(13) 0.0397(16) 0.0279(13) 0.0016(11) 0.0033(10) -0.0044(11)
C13 0.0523(18) 0.055(2) 0.0426(17) 0.0068(16) -0.0116(14) -0.0135(15)
C14 0.072(2) 0.0289(16) 0.0484(18) -0.0021(15) -0.0056(16) -0.0009(13)
C15 0.0335(14) 0.0442(16) 0.0301(13) -0.0060(12) 0.0015(11) -0.0013(12)
C16 0.084(3) 0.0386(19) 0.058(2) 0.0077(18) -0.0255(19) 0.0078(16)
C17 0.0344(14) 0.0302(15) 0.0503(17) -0.0017(11) 0.0074(12) -0.0078(12)
C18 0.0384(14) 0.0440(17) 0.0324(14) 0.0079(13) 0.0021(11) 0.0005(12)
C19 0.0391(15) 0.0419(17) 0.0320(14) 0.0073(12) 0.0012(12) 0.0036(12)
C20 0.0434(16) 0.0408(17) 0.0483(17) -0.0079(13) 0.0117(13) -0.0154(14)
C21 0.0450(17) 0.0450(19) 0.062(2) -0.0163(14) 0.0106(15) -0.0213(16)
C22 0.0472(16) 0.0322(15) 0.0405(15) -0.0135(13) -0.0089(12) 0.0067(12)
C23 0.063(2) 0.0439(19) 0.0462(18) -0.0203(16) -0.0066(15) 0.0155(14)
C24 0.0423(15) 0.0314(15) 0.0327(14) -0.0075(12) -0.0053(11) 0.0018(11)
C25 0.0336(13) 0.0290(14) 0.0268(12) -0.0034(10) -0.0048(10) 0.0027(10)
C26 0.0295(13) 0.0371(15) 0.0279(13) -0.0044(11) 0.0006(10) -0.0002(11)
C27 0.0290(12) 0.0361(14) 0.0294(13) 0.0014(11) -0.0037(10) -0.0048(11)
C28 0.0327(13) 0.0291(14) 0.0362(14) -0.0052(11) -0.0058(11) 0.0049(11)
C29 0.0266(12) 0.0366(14) 0.0284(13) -0.0014(11) -0.0008(10) 0.0037(11)
C30 0.0293(12) 0.0328(14) 0.0297(12) 0.0013(11) -0.0031(10) 0.0013(10)
C31 0.0495(18) 0.0380(17) 0.062(2) 0.0075(14) 0.0117(15) -0.0013(15)
C32 0.0426(17) 0.0515(19) 0.0536(19) -0.0118(15) 0.0169(14) -0.0077(15)
C33 0.0360(14) 0.0425(17) 0.0417(15) 0.0051(12) -0.0066(12) -0.0094(13)
C34 0.0543(19) 0.0312(16) 0.066(2) -0.0042(14) 0.0037(16) 0.0049(15)
C35 0.0340(14) 0.0463(18) 0.0340(14) -0.0053(12) 0.0021(11) 0.0068(12)
C36 0.0535(18) 0.053(2) 0.0369(15) -0.0112(15) -0.0049(13) 0.0053(14)
C37 0.0516(18) 0.0390(17) 0.0409(16) -0.0034(14) -0.0047(13) -0.0014(13)
C38 0.0356(15) 0.0416(17) 0.0391(15) -0.0019(12) 0.0035(12) -0.0099(12)
C39 0.0391(17) 0.054(2) 0.070(2) -0.0046(15) -0.0003(15) -0.0206(17)
N1 0.0575(17) 0.0461(16) 0.0481(15) -0.0099(13) 0.0030(12) 0.0025(13)
N2 0.0512(16) 0.0441(16) 0.0555(16) 0.0037(13) -0.0009(12) 0.0108(13)
N3 0.0579(17) 0.0490(18) 0.0515(16) -0.0088(14) 0.0043(13) -0.0005(13)
N4 0.0376(12) 0.0430(14) 0.0373(12) 0.0041(11) 0.0024(10) -0.0053(11)
N5 0.0526(15) 0.0435(16) 0.0500(15) -0.0001(12) 0.0079(12) -0.0086(12)
N6 0.0405(13) 0.0383(13) 0.0333(12) 0.0071(10) 0.0007(9) -0.0001(10)
N7 0.0327(11) 0.0361(12) 0.0292(11) -0.0012(10) -0.0015(9) -0.0014(9)
N8 0.0461(14) 0.0411(14) 0.0338(12) 0.0065(11) -0.0001(10) 0.0024(10)
N9 0.0372(12) 0.0447(14) 0.0282(11) 0.0054(10) 0.0015(9) 0.0061(10)
N10 0.0392(13) 0.0298(12) 0.0405(13) -0.0057(10) 0.0055(10) -0.0095(10)
N11 0.0505(16) 0.0465(17) 0.0680(19) -0.0121(13) 0.0124(14) -0.0266(14)
N12 0.0405(13) 0.0347(13) 0.0436(14) -0.0048(10) 0.0074(10) -0.0042(10)
N13 0.0450(13) 0.0340(13) 0.0343(12) -0.0041(10) -0.0040(10) 0.0054(10)
N14 0.0617(17) 0.0423(16) 0.0492(15) -0.0249(13) -0.0102(13) 0.0140(12)
N15 0.0384(12) 0.0298(12) 0.0354(12) -0.0103(10) -0.0027(9) 0.0053(9)
N16 0.0360(12) 0.0391(14) 0.0378(12) 0.0016(10) -0.0012(10) -0.0083(10)
N17 0.0566(16) 0.0542(18) 0.0435(14) -0.0164(14) -0.0033(12) 0.0034(13)
N18 0.0379(12) 0.0441(15) 0.0380(13) -0.0049(11) -0.0018(10) -0.0057(11)
N19 0.0337(12) 0.0406(13) 0.0381(13) -0.0069(10) 0.0064(9) -0.0023(10)
N20 0.0416(15) 0.0491(17) 0.082(2) -0.0022(13) 0.0012(14) -0.0211(16)
N21 0.0328(12) 0.0464(15) 0.0402(13) -0.0024(10) 0.0025(10) -0.0089(11)
S1 0.0775(7) 0.0476(5) 0.0688(6) -0.0077(4) 0.0124(5) 0.0131(4)
S2 0.0717(6) 0.0480(5) 0.0709(6) 0.0160(4) -0.0045(5) 0.0095(4)
S3 0.0581(5) 0.0484(5) 0.0731(6) 0.0069(4) -0.0034(4) 0.0012(4)
Zn1 0.0385(3) 0.0347(3) 0.0299(3) 0.000 0.0003(2) 0.000
Zn2 0.0325(3) 0.0381(3) 0.0270(3) -0.0042(2) 0.0034(2) -0.0048(2)
Zn3 0.0340(3) 0.0326(3) 0.0347(3) 0.000 0.0008(2) 0.000
O1 0.149(4) 0.097(3) 0.148(4) -0.012(3) 0.084(3) -0.024(3)
O2 0.182(7) 0.086(4) 0.152(6) -0.035(4) -0.097(5) 0.016(4)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 1 14 0.1416
-3 10 4 0.0816
-6 0 -14 0.0907
4 -10 -3 0.0411
4 3 14 0.1475
-13 -3 8 0.0667
14 3 -4 0.0797
12 -6 -3 0.0728
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
N1 C1 S1 . . 177.7(3)
N2 C2 S2 . . 178.0(3)
N3 C3 S3 . . 179.6(4)
N4 C4 H4 . . 122.8
N5 C4 H4 . . 122.8
N5 C4 N4 . . 114.4(3)
N4 C5 H5 . . 124.7
N4 C5 N6 . . 110.7(3)
N6 C5 H5 . . 124.7
H6A C6 H6B . . 108.1
C7 C6 H6A . . 109.5
C7 C6 H6B . . 109.5
N6 C6 H6A . . 109.5
N6 C6 H6B . . 109.5
N6 C6 C7 . . 110.6(2)
C8 C7 C6 . . 119.4(3)
C12 C7 C6 . . 119.9(3)
C12 C7 C8 . . 120.6(3)
C7 C8 C14 . . 119.8(3)
C9 C8 C7 . . 118.9(3)
C9 C8 C14 . . 121.3(3)
C8 C9 C15 . . 119.5(3)
C10 C9 C8 . . 120.7(2)
C10 C9 C15 . . 119.8(3)
C9 C10 C16 . . 119.8(3)
C11 C10 C9 . . 119.3(2)
C11 C10 C16 . . 120.9(3)
C10 C11 C12 . . 121.0(3)
C10 C11 C17 . . 120.7(3)
C12 C11 C17 . . 118.3(2)
C7 C12 C13 . . 120.2(3)
C11 C12 C7 . . 119.3(2)
C11 C12 C13 . . 120.5(3)
C12 C13 H13A . . 109.5
C12 C13 H13B . . 109.5
C12 C13 H13C . . 109.5
H13A C13 H13B . . 109.5
H13A C13 H13C . . 109.5
H13B C13 H13C . . 109.5
C8 C14 H14A . . 109.5
C8 C14 H14B . . 109.5
C8 C14 H14C . . 109.5
H14A C14 H14B . . 109.5
H14A C14 H14C . . 109.5
H14B C14 H14C . . 109.5
C9 C15 H15A . . 109.0
C9 C15 H15B . . 109.0
H15A C15 H15B . . 107.8
N7 C15 C9 . . 112.7(2)
N7 C15 H15A . . 109.0
N7 C15 H15B . . 109.0
C10 C16 H16A . . 109.5
C10 C16 H16B . . 109.5
C10 C16 H16C . . 109.5
H16A C16 H16B . . 109.5
H16A C16 H16C . . 109.5
H16B C16 H16C . . 109.5
C11 C17 H17A . . 109.3
C11 C17 H17B . . 109.3
H17A C17 H17B . . 107.9
N10 C17 C11 . . 111.7(2)
N10 C17 H17A . . 109.3
N10 C17 H17B . . 109.3
N8 C18 H18 . . 122.8
N8 C18 N9 . . 114.4(3)
N9 C18 H18 . . 122.8
N7 C19 H19 . . 124.8
N9 C19 H19 . . 124.8
N9 C19 N7 . . 110.3(3)
N10 C20 H20 . . 124.2
N12 C20 H20 . . 124.2
N12 C20 N10 . . 111.6(3)
N11 C21 H21 . . 122.5
N11 C21 N12 . . 115.0(3)
N12 C21 H21 . . 122.5
N13 C22 H22 . . 124.6
N15 C22 H22 . . 124.6
N15 C22 N13 . . 110.8(3)
N13 C23 H23 . . 122.7
N14 C23 H23 . . 122.7
N14 C23 N13 . . 114.6(3)
H24A C24 H24B . . 107.9
C25 C24 H24A . . 109.3
C25 C24 H24B . . 109.3
N15 C24 H24A . . 109.3
N15 C24 H24B . . 109.3
N15 C24 C25 . . 111.8(2)
C26 C25 C24 . . 118.6(2)
C26 C25 C30 . . 121.0(3)
C30 C25 C24 . . 120.5(3)
C25 C26 C27 . . 119.4(2)
C25 C26 C32 . . 120.2(3)
C27 C26 C32 . . 120.4(3)
C26 C27 C28 . . 120.4(3)
C26 C27 C33 . . 120.2(3)
C28 C27 C33 . . 119.4(3)
C27 C28 C34 . . 119.7(3)
C29 C28 C27 . . 119.2(3)
C29 C28 C34 . . 121.1(3)
C28 C29 C35 . . 119.8(3)
C30 C29 C28 . . 120.5(2)
C30 C29 C35 . . 119.7(3)
C25 C30 C29 . . 119.3(3)
C25 C30 C31 . . 120.4(3)
C29 C30 C31 . . 120.3(3)
C30 C31 H31A . . 109.5
C30 C31 H31B . . 109.5
C30 C31 H31C . . 109.5
H31A C31 H31B . . 109.5
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C26 C32 H32A . . 109.5
C26 C32 H32B . . 109.5
C26 C32 H32C . . 109.5
H32A C32 H32B . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
C27 C33 H33A . . 109.6
C27 C33 H33B . . 109.6
H33A C33 H33B . . 108.1
N16 C33 C27 . . 110.2(2)
N16 C33 H33A . . 109.6
N16 C33 H33B . . 109.6
C28 C34 H34A . . 109.5
C28 C34 H34B . . 109.5
C28 C34 H34C . . 109.5
H34A C34 H34B . . 109.5
H34A C34 H34C . . 109.5
H34B C34 H34C . . 109.5
C29 C35 H35A . . 108.8
C29 C35 H35B . . 108.8
H35A C35 H35B . . 107.7
N19 C35 C29 . . 113.7(2)
N19 C35 H35A . . 108.8
N19 C35 H35B . . 108.8
N17 C36 H36 . . 122.9
N17 C36 N18 . . 114.2(3)
N18 C36 H36 . . 122.9
N16 C37 H37 . . 124.9
N18 C37 H37 . . 124.9
N18 C37 N16 . . 110.3(3)
N19 C38 H38 . . 124.5
N21 C38 H38 . . 124.5
N21 C38 N19 . . 111.1(3)
N20 C39 H39 . . 122.7
N20 C39 N21 . . 114.6(3)
N21 C39 H39 . . 122.7
C1 N1 Zn1 . . 150.4(3)
C2 N2 Zn3 . . 149.2(3)
C3 N3 Zn2 . . 145.7(3)
C4 N4 Zn1 . . 131.8(2)
C5 N4 C4 . . 102.8(3)
C5 N4 Zn1 . . 124.3(2)
C4 N5 N6 . . 102.8(3)
C5 N6 C6 . . 129.6(3)
C5 N6 N5 . . 109.3(2)
N5 N6 C6 . . 121.1(3)
C19 N7 C15 . . 129.4(3)
C19 N7 N8 . . 109.2(2)
N8 N7 C15 . . 121.3(2)
C18 N8 N7 . . 102.8(2)
C18 N9 Zn2 . 4_646 129.39(19)
C19 N9 C18 . . 103.2(2)
C19 N9 Zn2 . 4_646 127.0(2)
C20 N10 C17 . . 130.8(2)
C20 N10 N11 . . 109.2(3)
N11 N10 C17 . . 119.9(2)
C21 N11 N10 . . 102.3(3)
C20 N12 C21 . . 102.0(3)
C20 N12 Zn3 . . 127.9(2)
C21 N12 Zn3 . . 129.5(2)
C22 N13 C23 . . 102.4(2)
C22 N13 Zn1 . . 128.3(2)
C23 N13 Zn1 . . 128.5(2)
C23 N14 N15 . . 102.6(2)
C22 N15 C24 . . 131.0(2)
C22 N15 N14 . . 109.5(2)
N14 N15 C24 . . 119.5(2)
C37 N16 C33 . . 129.1(3)
C37 N16 N17 . . 109.9(2)
N17 N16 C33 . . 121.0(3)
C36 N17 N16 . . 102.5(3)
C36 N18 Zn3 . 1_565 130.9(2)
C37 N18 C36 . . 103.1(3)
C37 N18 Zn3 . 1_565 124.7(2)
C38 N19 C35 . . 129.6(3)
C38 N19 N20 . . 108.8(2)
N20 N19 C35 . . 121.6(3)
C39 N20 N19 . . 102.9(3)
C38 N21 C39 . . 102.6(3)
C38 N21 Zn2 . . 131.0(2)
C39 N21 Zn2 . . 126.3(2)
N1 Zn1 N1 . 2_656 90.24(17)
N1 Zn1 N4 2_656 . 177.66(10)
N1 Zn1 N4 2_656 2_656 89.79(11)
N1 Zn1 N4 . 2_656 177.66(10)
N1 Zn1 N4 . . 89.79(11)
N1 Zn1 N13 2_656 . 92.22(10)
N1 Zn1 N13 . . 90.85(10)
N1 Zn1 N13 . 2_656 92.21(10)
N1 Zn1 N13 2_656 2_656 90.85(10)
N4 Zn1 N4 2_656 . 90.28(14)
N13 Zn1 N4 . . 85.45(9)
N13 Zn1 N4 2_656 . 91.48(9)
N13 Zn1 N4 2_656 2_656 85.45(9)
N13 Zn1 N4 . 2_656 91.48(9)
N13 Zn1 N13 . 2_656 175.65(13)
N3 Zn2 N3 . 7_666 180.0
N9 Zn2 N3 6_565 7_666 91.67(11)
N9 Zn2 N3 4_656 7_666 88.33(11)
N9 Zn2 N3 4_656 . 91.67(11)
N9 Zn2 N3 6_565 . 88.33(11)
N9 Zn2 N9 6_565 4_656 180.0
N9 Zn2 N21 4_656 7_666 92.21(9)
N9 Zn2 N21 6_565 . 92.21(9)
N9 Zn2 N21 6_565 7_666 87.79(9)
N9 Zn2 N21 4_656 . 87.79(9)
N21 Zn2 N3 . 7_666 88.79(11)
N21 Zn2 N3 . . 91.22(11)
N21 Zn2 N3 7_666 7_666 91.21(11)
N21 Zn2 N3 7_666 . 88.79(11)
N21 Zn2 N21 . 7_666 180.0
N2 Zn3 N2 2_656 . 90.90(17)
N2 Zn3 N12 2_656 . 91.06(10)
N2 Zn3 N12 2_656 2_656 93.32(11)
N2 Zn3 N12 . . 93.32(11)
N2 Zn3 N12 . 2_656 91.06(10)
N2 Zn3 N18 2_656 1_545 178.15(11)
N2 Zn3 N18 . 2_646 178.15(11)
N2 Zn3 N18 . 1_545 89.32(11)
N2 Zn3 N18 2_656 2_646 89.32(11)
N12 Zn3 N12 2_656 . 173.75(14)
N18 Zn3 N12 2_646 2_656 90.76(9)
N18 Zn3 N12 2_646 . 84.84(10)
N18 Zn3 N12 1_545 2_656 84.84(10)
N18 Zn3 N12 1_545 . 90.76(9)
N18 Zn3 N18 1_545 2_646 90.52(14)
H1A O1 H1B . . 104(9)
H2A O2 H2B . . 97(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 N1 . 1.152(4)
C1 S1 . 1.639(3)
C2 N2 . 1.155(4)
C2 S2 . 1.633(4)
C3 N3 . 1.166(5)
C3 S3 . 1.628(4)
C4 H4 . 0.9300
C4 N4 . 1.357(4)
C4 N5 . 1.306(4)
C5 H5 . 0.9300
C5 N4 . 1.315(4)
C5 N6 . 1.324(4)
C6 H6A . 0.9700
C6 H6B . 0.9700
C6 C7 . 1.514(4)
C6 N6 . 1.472(4)
C7 C8 . 1.406(4)
C7 C12 . 1.398(4)
C8 C9 . 1.405(4)
C8 C14 . 1.511(4)
C9 C10 . 1.396(4)
C9 C15 . 1.523(4)
C10 C11 . 1.393(4)
C10 C16 . 1.520(4)
C11 C12 . 1.397(4)
C11 C17 . 1.518(4)
C12 C13 . 1.508(4)
C13 H13A . 0.9600
C13 H13B . 0.9600
C13 H13C . 0.9600
C14 H14A . 0.9600
C14 H14B . 0.9600
C14 H14C . 0.9600
C15 H15A . 0.9700
C15 H15B . 0.9700
C15 N7 . 1.461(3)
C16 H16A . 0.9600
C16 H16B . 0.9600
C16 H16C . 0.9600
C17 H17A . 0.9700
C17 H17B . 0.9700
C17 N10 . 1.471(4)
C18 H18 . 0.9300
C18 N8 . 1.309(4)
C18 N9 . 1.356(4)
C19 H19 . 0.9300
C19 N7 . 1.333(4)
C19 N9 . 1.316(4)
C20 H20 . 0.9300
C20 N10 . 1.317(4)
C20 N12 . 1.314(4)
C21 H21 . 0.9300
C21 N11 . 1.316(4)
C21 N12 . 1.350(4)
C22 H22 . 0.9300
C22 N13 . 1.321(4)
C22 N15 . 1.318(4)
C23 H23 . 0.9300
C23 N13 . 1.347(4)
C23 N14 . 1.315(4)
C24 H24A . 0.9700
C24 H24B . 0.9700
C24 C25 . 1.515(4)
C24 N15 . 1.471(3)
C25 C26 . 1.397(4)
C25 C30 . 1.397(4)
C26 C27 . 1.400(4)
C26 C32 . 1.515(4)
C27 C28 . 1.409(4)
C27 C33 . 1.515(4)
C28 C29 . 1.405(4)
C28 C34 . 1.513(4)
C29 C30 . 1.401(4)
C29 C35 . 1.518(4)
C30 C31 . 1.514(4)
C31 H31A . 0.9600
C31 H31B . 0.9600
C31 H31C . 0.9600
C32 H32A . 0.9600
C32 H32B . 0.9600
C32 H32C . 0.9600
C33 H33A . 0.9700
C33 H33B . 0.9700
C33 N16 . 1.468(4)
C34 H34A . 0.9600
C34 H34B . 0.9600
C34 H34C . 0.9600
C35 H35A . 0.9700
C35 H35B . 0.9700
C35 N19 . 1.463(4)
C36 H36 . 0.9300
C36 N17 . 1.313(4)
C36 N18 . 1.356(4)
C37 H37 . 0.9300
C37 N16 . 1.325(4)
C37 N18 . 1.314(4)
C38 H38 . 0.9300
C38 N19 . 1.325(4)
C38 N21 . 1.318(4)
C39 H39 . 0.9300
C39 N20 . 1.313(5)
C39 N21 . 1.347(4)
N1 Zn1 . 2.116(3)
N2 Zn3 . 2.112(3)
N3 Zn2 . 2.194(3)
N4 Zn1 . 2.212(3)
N5 N6 . 1.363(4)
N7 N8 . 1.365(3)
N9 Zn2 4_646 2.148(2)
N10 N11 . 1.357(4)
N12 Zn3 . 2.218(2)
N13 Zn1 . 2.198(2)
N14 N15 . 1.351(3)
N16 N17 . 1.356(4)
N18 Zn3 1_565 2.195(3)
N19 N20 . 1.359(4)
N21 Zn2 . 2.181(2)
O1 H1A . 0.87(2)
O1 H1B . 0.86(2)
O2 H2A . 0.85(2)
O2 H2B . 0.859(19)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1A S1 . 0.87(2) 2.50(2) 3.368(5) 174(9) yes
O1 H1B N3 . 0.86(2) 2.27(3) 3.107(5) 164(9) yes
O2 H2A S2 3 0.85(2) 2.56(4) 3.386(6) 165(13) yes
O2 H2B N3 . 0.859(19) 2.66(3) 3.498(7) 164(10) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
C4 N5 N6 C5 . -0.2(3)
C4 N5 N6 C6 . 177.7(3)
C6 C7 C8 C9 . 171.1(2)
C6 C7 C8 C14 . -8.2(4)
C6 C7 C12 C11 . -171.6(2)
C6 C7 C12 C13 . 9.7(4)
C7 C6 N6 C5 . 109.1(3)
C7 C6 N6 N5 . -68.3(3)
C7 C8 C9 C10 . 1.2(4)
C7 C8 C9 C15 . -177.7(2)
C8 C7 C12 C11 . 4.3(4)
C8 C7 C12 C13 . -174.4(3)
C8 C9 C10 C11 . 2.8(4)
C8 C9 C10 C16 . -177.8(3)
C8 C9 C15 N7 . 89.4(3)
C9 C10 C11 C12 . -3.3(4)
C9 C10 C11 C17 . 176.1(2)
C9 C15 N7 C19 . 114.0(3)
C9 C15 N7 N8 . -69.8(3)
C10 C9 C15 N7 . -89.5(3)
C10 C11 C12 C7 . -0.2(4)
C10 C11 C12 C13 . 178.4(3)
C10 C11 C17 N10 . 113.1(3)
C11 C17 N10 C20 . -22.7(5)
C11 C17 N10 N11 . 156.4(3)
C12 C7 C8 C9 . -4.8(4)
C12 C7 C8 C14 . 175.9(3)
C12 C11 C17 N10 . -67.5(3)
C14 C8 C9 C10 . -179.5(3)
C14 C8 C9 C15 . 1.6(4)
C15 C9 C10 C11 . -178.3(2)
C15 C9 C10 C16 . 1.1(4)
C15 N7 N8 C18 . -177.0(2)
C16 C10 C11 C12 . 177.3(3)
C16 C10 C11 C17 . -3.3(4)
C17 C11 C12 C7 . -179.6(2)
C17 C11 C12 C13 . -0.9(4)
C17 N10 N11 C21 . -178.8(3)
C19 N7 N8 C18 . 0.0(3)
C20 N10 N11 C21 . 0.5(4)
C23 N14 N15 C22 . 1.1(4)
C23 N14 N15 C24 . -179.4(3)
C24 C25 C26 C27 . 179.9(2)
C24 C25 C26 C32 . 0.3(4)
C24 C25 C30 C29 . 175.4(2)
C24 C25 C30 C31 . -5.4(4)
C25 C24 N15 C22 . -17.4(5)
C25 C24 N15 N14 . 163.2(3)
C25 C26 C27 C28 . 5.1(4)
C25 C26 C27 C33 . -172.6(2)
C26 C25 C30 C29 . -4.3(4)
C26 C25 C30 C31 . 174.9(3)
C26 C27 C28 C29 . -5.0(4)
C26 C27 C28 C34 . 174.1(3)
C26 C27 C33 N16 . 91.9(3)
C27 C28 C29 C30 . 0.1(4)
C27 C28 C29 C35 . 178.8(2)
C27 C33 N16 C37 . 110.5(3)
C27 C33 N16 N17 . -67.5(4)
C28 C27 C33 N16 . -85.9(3)
C28 C29 C30 C25 . 4.4(4)
C28 C29 C30 C31 . -174.8(3)
C28 C29 C35 N19 . 88.0(3)
C29 C35 N19 C38 . 111.0(4)
C29 C35 N19 N20 . -69.3(4)
C30 C25 C26 C27 . -0.5(4)
C30 C25 C26 C32 . 179.9(3)
C30 C29 C35 N19 . -93.3(3)
C32 C26 C27 C28 . -175.3(3)
C32 C26 C27 C33 . 7.0(4)
C33 C27 C28 C29 . 172.8(2)
C33 C27 C28 C34 . -8.1(4)
C33 N16 N17 C36 . 177.6(3)
C34 C28 C29 C30 . -178.9(3)
C34 C28 C29 C35 . -0.3(4)
C35 C29 C30 C25 . -174.2(2)
C35 C29 C30 C31 . 6.6(4)
C35 N19 N20 C39 . -179.1(3)
C37 N16 N17 C36 . -0.8(4)
C38 N19 N20 C39 . 0.7(4)
N4 C4 N5 N6 . -0.2(4)
N4 C5 N6 C6 . -177.1(3)
N4 C5 N6 N5 . 0.5(4)
N5 C4 N4 C5 . 0.4(4)
N5 C4 N4 Zn1 . 168.6(2)
N6 C5 N4 C4 . -0.5(3)
N6 C5 N4 Zn1 . -169.88(19)
N6 C6 C7 C8 . -85.6(3)
N6 C6 C7 C12 . 90.3(3)
N7 C19 N9 C18 . -0.1(3)
N7 C19 N9 Zn2 4_646 -173.99(19)
N8 C18 N9 C19 . 0.1(4)
N8 C18 N9 Zn2 4_646 173.8(2)
N9 C18 N8 N7 . 0.0(3)
N9 C19 N7 C15 . 176.7(3)
N9 C19 N7 N8 . 0.1(3)
N10 C20 N12 C21 . -0.1(4)
N10 C20 N12 Zn3 . 170.9(2)
N11 C21 N12 C20 . 0.5(5)
N11 C21 N12 Zn3 . -170.3(3)
N12 C20 N10 C17 . 179.0(3)
N12 C20 N10 N11 . -0.3(4)
N12 C21 N11 N10 . -0.7(5)
N13 C22 N15 C24 . 179.6(3)
N13 C22 N15 N14 . -1.0(4)
N13 C23 N14 N15 . -0.9(4)
N14 C23 N13 C22 . 0.3(4)
N14 C23 N13 Zn1 . -170.4(3)
N15 C22 N13 C23 . 0.4(4)
N15 C22 N13 Zn1 . 171.1(2)
N15 C24 C25 C26 . -71.9(3)
N15 C24 C25 C30 . 108.5(3)
N16 C37 N18 C36 . -1.1(4)
N16 C37 N18 Zn3 1_565 -169.46(19)
N17 C36 N18 C37 . 0.6(4)
N17 C36 N18 Zn3 1_565 168.0(2)
N18 C36 N17 N16 . 0.1(4)
N18 C37 N16 C33 . -177.0(3)
N18 C37 N16 N17 . 1.2(4)
N19 C38 N21 C39 . 2.2(4)
N19 C38 N21 Zn2 . -173.3(2)
N20 C39 N21 C38 . -1.8(4)
N20 C39 N21 Zn2 . 174.0(3)
N21 C38 N19 C35 . 177.8(3)
N21 C38 N19 N20 . -1.9(4)
N21 C39 N20 N19 . 0.8(5)
_cod_database_fobs_code 2021691