#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/13/2231379.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_2231379
loop_
_publ_author_name
'Ge, Hai-Yan'
'Li, Bao-Long'
_publ_section_title
;
 Bis(μ-3,5-dimethyl-4H-1,2,4-triazol-4-amine-κ²N¹:N²)bis[bis(thiocyanato-κN)zinc]--bis(3,5-dimethyl-4H-1,2,4-triazol-4-amine-κN¹)bis(thiocyanato-κN)zinc
 (1/2)
;
_journal_coeditor_code           ZQ2110
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1100
_journal_page_last               m1101
_journal_paper_doi               10.1107/S1600536811027887
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn2 (N C S)4 (C4 H8 N4)2], 2[Zn (N C S)2 (C4 H8 N4)2]'
_chemical_formula_moiety         'C12 H16 N12 S4 Zn2, 2(C10 H16 N10 S2 Zn)'
_chemical_formula_sum            'C32 H48 N32 S8 Zn4'
_chemical_formula_weight         1399.08
_chemical_name_systematic
;
Bis(μ-3,5-dimethyl-4H-1,2,4-triazol-4-amine-
κ²N¹:N²)bis[bis(thiocyanato-κN)zinc]--
bis(3,5-dimethyl-4H-1,2,4-triazol-4-amine-
κN¹)bis(thiocyanato-κN)zinc (1/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                92.560(9)
_cell_angle_beta                 95.926(2)
_cell_angle_gamma                115.427(6)
_cell_formula_units_Z            1
_cell_length_a                   8.7665(8)
_cell_length_b                   9.3100(5)
_cell_length_c                   20.661(3)
_cell_measurement_reflns_used    5140
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.05
_cell_volume                     1507.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14831
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5484
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0309P)²+1.5778P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                4550
_reflns_number_total             5484
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2110.cif
_cod_data_source_block           I
_cod_database_code               2231379
_cod_database_fobs_code          2231379
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.41245(5) 0.63167(5) 0.031974(19) 0.03212(12) Uani d . 1 1 . .
Zn Zn2 0.54622(5) 0.17586(5) 0.34171(2) 0.03310(12) Uani d . 1 1 B .
S S1A -0.0157(7) 0.7863(17) 0.0518(4) 0.065(2) Uani d PDU 0.57(3) 1 A 1
C C5A 0.1191(16) 0.7222(15) 0.0350(8) 0.0438(11) Uani d PD 0.57(3) 1 A 1
S S1B 0.032(2) 0.858(2) 0.0278(11) 0.087(5) Uani d PDU 0.43(3) 1 A 2
C C5B 0.143(2) 0.7546(19) 0.0296(10) 0.0438(11) Uani d PD 0.43(3) 1 A 2
S S3A 0.786(2) 0.3793(9) 0.5571(3) 0.110(3) Uani d PDU 0.63(3) 1 B 1
C C15A 0.7285(16) 0.3210(15) 0.4808(4) 0.0438(11) Uani d PD 0.63(3) 1 B 1
S S3B 0.717(2) 0.397(2) 0.5555(7) 0.111(6) Uani d PDU 0.37(3) 1 B 2
C C15B 0.690(3) 0.329(3) 0.4793(7) 0.0438(11) Uani d PD 0.37(3) 1 B 2
S S2 0.82933(14) 0.97029(14) 0.20364(5) 0.0594(3) Uani d . 1 1 . .
S S4 0.80473(14) 0.52143(13) 0.18706(6) 0.0549(3) Uani d . 1 1 . .
N N1 0.3658(3) 0.4141(3) 0.06001(13) 0.0294(6) Uani d . 1 1 . .
N N2 0.4699(3) 0.3396(3) 0.04834(13) 0.0318(6) Uani d . 1 1 . .
N N3 0.3122(3) 0.2214(3) 0.12156(13) 0.0305(6) Uani d . 1 1 . .
N N4 0.2470(4) 0.1121(4) 0.16740(15) 0.0408(7) Uani d D 1 1 . .
N N5 0.2201(4) 0.6795(4) 0.02509(17) 0.0471(8) Uani d D 1 1 . .
N N6 0.5860(4) 0.7776(4) 0.10139(16) 0.0439(8) Uani d . 1 1 . .
N N7 0.5476(3) -0.0370(3) 0.33052(14) 0.0323(7) Uani d . 1 1 . .
N N8 0.6787(4) -0.0591(4) 0.36615(14) 0.0384(7) Uani d . 1 1 . .
N N9 0.5265(4) -0.2668(3) 0.29609(14) 0.0329(7) Uani d . 1 1 . .
N N10 0.4718(4) -0.4100(4) 0.25494(17) 0.0421(8) Uani d D 1 1 . .
N N11 0.3205(3) 0.1727(3) 0.35209(13) 0.0327(7) Uani d . 1 1 . .
N N12 0.2521(4) 0.2503(3) 0.31036(13) 0.0343(7) Uani d . 1 1 . .
N N13 0.1194(3) 0.1971(3) 0.39608(13) 0.0292(6) Uani d . 1 1 . .
N N14 0.0123(4) 0.1907(4) 0.44340(15) 0.0401(7) Uani d D 1 1 . .
N N15 0.6844(4) 0.2796(4) 0.42611(16) 0.0474(8) Uani d D 1 1 . .
N N16 0.6258(4) 0.3019(4) 0.27023(16) 0.0446(8) Uani d . 1 1 . .
C C1 0.4354(4) 0.2233(4) 0.08645(16) 0.0326(8) Uani d . 1 1 . .
C C2 0.2705(4) 0.3398(4) 0.10392(15) 0.0286(7) Uani d . 1 1 . .
C C3 0.5138(5) 0.1114(4) 0.09104(19) 0.0443(9) Uani d . 1 1 . .
H H3A 0.4279 0.0037 0.0764 0.066 Uiso calc R 1 1 . .
H H3B 0.5608 0.1156 0.1361 0.066 Uiso calc R 1 1 . .
H H3C 0.6041 0.1413 0.0637 0.066 Uiso calc R 1 1 . .
C C4 0.1382(5) 0.3744(5) 0.12993(18) 0.0405(9) Uani d . 1 1 . .
H H4C 0.1100 0.4433 0.1022 0.061 Uiso calc R 1 1 . .
H H4D 0.1804 0.4274 0.1739 0.061 Uiso calc R 1 1 . .
H H4E 0.0371 0.2752 0.1308 0.061 Uiso calc R 1 1 . .
C C6 0.6884(5) 0.8569(4) 0.14333(19) 0.0374(8) Uani d . 1 1 A .
C C7 0.6631(5) -0.1990(4) 0.34402(18) 0.0395(9) Uani d . 1 1 . .
C C8 0.4587(4) -0.1629(4) 0.28850(16) 0.0312(8) Uani d . 1 1 . .
C C9 0.7755(6) -0.2747(6) 0.3658(2) 0.0694(14) Uani d . 1 1 . .
H H9A 0.8615 -0.2061 0.4012 0.104 Uiso calc R 1 1 . .
H H9B 0.8305 -0.2903 0.3295 0.104 Uiso calc R 1 1 . .
H H9C 0.7079 -0.3773 0.3810 0.104 Uiso calc R 1 1 . .
C C10 0.3097(5) -0.1893(5) 0.2399(2) 0.0510(11) Uani d . 1 1 . .
H H10C 0.2944 -0.0922 0.2395 0.077 Uiso calc R 1 1 . .
H H10D 0.2083 -0.2753 0.2516 0.077 Uiso calc R 1 1 . .
H H10E 0.3293 -0.2177 0.1968 0.077 Uiso calc R 1 1 . .
C C11 0.1301(4) 0.2624(4) 0.33821(16) 0.0286(7) Uani d . 1 1 . .
C C12 0.2390(4) 0.1428(4) 0.40368(17) 0.0317(8) Uani d . 1 1 . .
C C13 0.0177(5) 0.3329(5) 0.31128(17) 0.0406(9) Uani d . 1 1 . .
H H13A 0.0787 0.4160 0.2843 0.061 Uiso calc R 1 1 . .
H H13B -0.0168 0.3785 0.3469 0.061 Uiso calc R 1 1 . .
H H13C -0.0825 0.2505 0.2850 0.061 Uiso calc R 1 1 . .
C C14 0.2714(5) 0.0639(5) 0.4602(2) 0.0513(11) Uani d . 1 1 . .
H H14C 0.3331 0.0038 0.4482 0.077 Uiso calc R 1 1 . .
H H14D 0.1638 -0.0082 0.4734 0.077 Uiso calc R 1 1 . .
H H14E 0.3388 0.1440 0.4962 0.077 Uiso calc R 1 1 . .
C C16 0.7019(4) 0.3929(4) 0.23544(18) 0.0351(8) Uani d . 1 1 B .
H HW1 0.139(3) 0.046(4) 0.1524(17) 0.042 Uiso d D 1 1 . .
H HW2 0.238(5) 0.164(4) 0.2027(13) 0.042 Uiso d D 1 1 . .
H HW3 0.441(5) -0.481(4) 0.2816(15) 0.042 Uiso d D 1 1 . .
H HW4 0.558(3) -0.405(4) 0.2359(17) 0.042 Uiso d D 1 1 . .
H HW5 -0.091(3) 0.127(4) 0.4243(17) 0.042 Uiso d D 1 1 . .
H HW6 0.036(5) 0.290(3) 0.4554(18) 0.042 Uiso d D 1 1 . .
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'
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
N5 Zn1 N6 . . 109.04(14) yes
N5 Zn1 N2 . 2_665 115.00(13) yes
N6 Zn1 N2 . 2_665 105.22(12) yes
N5 Zn1 N1 . . 114.77(12) yes
N6 Zn1 N1 . . 103.49(12) yes
N2 Zn1 N1 2_665 . 108.28(11) yes
N16 Zn2 N15 . . 112.81(14) yes
N16 Zn2 N7 . . 112.84(13) yes
N15 Zn2 N7 . . 106.15(13) yes
N16 Zn2 N11 . . 105.92(12) yes
N15 Zn2 N11 . . 103.13(12) yes
N7 Zn2 N11 . . 115.73(11) yes
N5 C5A S1A . . 177.3(14) ?
N5 C5B S1B . . 174.2(18) ?
N15 C15A S3A . . 178.8(7) ?
N15 C15B S3B . . 174.4(13) ?
C2 N1 N2 . . 108.0(3) ?
C2 N1 Zn1 . . 127.6(2) ?
N2 N1 Zn1 . . 122.2(2) ?
C1 N2 N1 . . 107.5(3) ?
C1 N2 Zn1 . 2_665 127.7(2) ?
N1 N2 Zn1 . 2_665 122.1(2) ?
C2 N3 C1 . . 108.1(3) ?
C2 N3 N4 . . 129.1(3) ?
C1 N3 N4 . . 122.8(3) ?
N3 N4 HW1 . . 108(2) ?
N3 N4 HW2 . . 109(2) ?
HW1 N4 HW2 . . 103(3) ?
C5A N5 Zn1 . . 164.9(8) ?
C5B N5 Zn1 . . 158.6(10) ?
C6 N6 Zn1 . . 176.7(3) ?
C8 N7 N8 . . 108.9(3) ?
C8 N7 Zn2 . . 132.1(2) ?
N8 N7 Zn2 . . 118.4(2) ?
C7 N8 N7 . . 106.2(3) ?
C8 N9 C7 . . 107.5(3) ?
C8 N9 N10 . . 123.4(3) ?
C7 N9 N10 . . 128.7(3) ?
N9 N10 HW3 . . 103(3) ?
N9 N10 HW4 . . 108(3) ?
HW3 N10 HW4 . . 114(4) ?
C12 N11 N12 . . 108.5(3) ?
C12 N11 Zn2 . . 128.6(2) ?
N12 N11 Zn2 . . 120.5(2) ?
C11 N12 N11 . . 106.4(3) ?
C12 N13 C11 . . 107.6(3) ?
C12 N13 N14 . . 123.5(3) ?
C11 N13 N14 . . 128.8(3) ?
N13 N14 HW5 . . 105(2) ?
N13 N14 HW6 . . 106(3) ?
HW5 N14 HW6 . . 118(4) ?
C15A N15 Zn2 . . 163.6(7) ?
C15B N15 Zn2 . . 148.3(11) ?
C16 N16 Zn2 . . 167.0(3) ?
N2 C1 N3 . . 108.2(3) ?
N2 C1 C3 . . 127.0(3) ?
N3 C1 C3 . . 124.7(3) ?
N1 C2 N3 . . 108.2(3) ?
N1 C2 C4 . . 127.1(3) ?
N3 C2 C4 . . 124.7(3) ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C2 C4 H4C . . 109.5 ?
C2 C4 H4D . . 109.5 ?
H4C C4 H4D . . 109.5 ?
C2 C4 H4E . . 109.5 ?
H4C C4 H4E . . 109.5 ?
H4D C4 H4E . . 109.5 ?
N6 C6 S2 . . 178.4(4) ?
N8 C7 N9 . . 109.4(3) ?
N8 C7 C9 . . 126.4(4) ?
N9 C7 C9 . . 124.2(3) ?
N7 C8 N9 . . 108.1(3) ?
N7 C8 C10 . . 127.2(3) ?
N9 C8 C10 . . 124.7(3) ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C8 C10 H10C . . 109.5 ?
C8 C10 H10D . . 109.5 ?
H10C C10 H10D . . 109.5 ?
C8 C10 H10E . . 109.5 ?
H10C C10 H10E . . 109.5 ?
H10D C10 H10E . . 109.5 ?
N12 C11 N13 . . 109.4(3) ?
N12 C11 C13 . . 126.1(3) ?
N13 C11 C13 . . 124.5(3) ?
N11 C12 N13 . . 108.0(3) ?
N11 C12 C14 . . 126.6(3) ?
N13 C12 C14 . . 125.3(3) ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14C . . 109.5 ?
C12 C14 H14D . . 109.5 ?
H14C C14 H14D . . 109.5 ?
C12 C14 H14E . . 109.5 ?
H14C C14 H14E . . 109.5 ?
H14D C14 H14E . . 109.5 ?
N16 C16 S4 . . 178.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N5 . 1.914(3) yes
Zn1 N6 . 1.954(3) yes
Zn1 N2 2_665 2.011(3) yes
Zn1 N1 . 2.012(3) yes
Zn2 N16 . 1.926(3) yes
Zn2 N15 . 1.962(3) yes
Zn2 N7 . 1.990(3) yes
Zn2 N11 . 2.000(3) yes
S1A C5A . 1.595(10) ?
C5A N5 . 1.147(10) ?
S1B C5B . 1.629(12) ?
C5B N5 . 1.173(12) ?
S3A C15A . 1.600(9) ?
C15A N15 . 1.147(8) ?
S3B C15B . 1.626(13) ?
C15B N15 . 1.158(12) ?
S2 C6 . 1.624(4) ?
S4 C16 . 1.615(4) ?
N1 C2 . 1.310(4) ?
N1 N2 . 1.395(4) ?
N2 C1 . 1.315(4) ?
N2 Zn1 2_665 2.011(3) ?
N3 C2 . 1.355(4) ?
N3 C1 . 1.357(4) ?
N3 N4 . 1.399(4) ?
N4 HW1 . 0.889(18) ?
N4 HW2 . 0.882(18) ?
N6 C6 . 1.147(5) ?
N7 C8 . 1.312(4) ?
N7 N8 . 1.395(4) ?
N8 C7 . 1.305(4) ?
N9 C8 . 1.342(4) ?
N9 C7 . 1.365(5) ?
N9 N10 . 1.413(4) ?
N10 HW3 . 0.853(18) ?
N10 HW4 . 0.868(18) ?
N11 C12 . 1.318(4) ?
N11 N12 . 1.395(4) ?
N12 C11 . 1.309(4) ?
N13 C12 . 1.344(4) ?
N13 C11 . 1.359(4) ?
N13 N14 . 1.410(4) ?
N14 HW5 . 0.879(18) ?
N14 HW6 . 0.871(18) ?
N16 C16 . 1.161(4) ?
C1 C3 . 1.475(5) ?
C2 C4 . 1.474(5) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C3 H3C . 0.9700 ?
C4 H4C . 0.9700 ?
C4 H4D . 0.9700 ?
C4 H4E . 0.9700 ?
C7 C9 . 1.485(5) ?
C8 C10 . 1.485(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C9 H9C . 0.9700 ?
C10 H10C . 0.9700 ?
C10 H10D . 0.9700 ?
C10 H10E . 0.9700 ?
C11 C13 . 1.478(5) ?
C12 C14 . 1.474(5) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C13 H13C . 0.9700 ?
C14 H14C . 0.9700 ?
C14 H14D . 0.9700 ?
C14 H14E . 0.9700 ?
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
N4 HW1 S2 1_445 0.889(18) 2.83(3) 3.495(3) 133(3)
N4 HW2 N12 . 0.882(18) 2.31(2) 3.157(4) 162(3)
N10 HW3 N12 1_545 0.853(18) 2.47(2) 3.251(4) 152(3)
N10 HW4 S4 1_545 0.868(18) 2.80(2) 3.641(4) 163(3)
N14 HW5 N8 1_455 0.879(18) 2.20(2) 3.061(4) 167(3)
N14 HW6 S3A 2_666 0.871(18) 2.83(3) 3.617(9) 151(3)
N14 HW6 S3B 2_666 0.871(18) 2.83(3) 3.542(18) 140(3)
C13 H13B S3A 2_666 0.97 2.82 3.458(7) 123.9
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_4
_geom_torsion
N5 Zn1 N1 C2 . . -39.3(3)
N6 Zn1 N1 C2 . . 79.4(3)
N2 Zn1 N1 C2 2_665 . -169.3(3)
N5 Zn1 N1 N2 . . 159.6(2)
N6 Zn1 N1 N2 . . -81.7(2)
N2 Zn1 N1 N2 2_665 . 29.6(3)
C2 N1 N2 C1 . . -0.8(3)
Zn1 N1 N2 C1 . . 163.5(2)
C2 N1 N2 Zn1 . 2_665 162.0(2)
Zn1 N1 N2 Zn1 . 2_665 -33.6(3)
N16 Zn2 N7 C8 . . -66.9(3)
N15 Zn2 N7 C8 . . 169.0(3)
N11 Zn2 N7 C8 . . 55.3(3)
N16 Zn2 N7 N8 . . 102.7(2)
N15 Zn2 N7 N8 . . -21.4(3)
N11 Zn2 N7 N8 . . -135.1(2)
C8 N7 N8 C7 . . -0.1(4)
Zn2 N7 N8 C7 . . -172.0(2)
N16 Zn2 N11 C12 . . -159.0(3)
N15 Zn2 N11 C12 . . -40.3(3)
N7 Zn2 N11 C12 . . 75.2(3)
N16 Zn2 N11 N12 . . 1.3(3)
N15 Zn2 N11 N12 . . 120.0(2)
N7 Zn2 N11 N12 . . -124.6(2)
C12 N11 N12 C11 . . -0.7(4)
Zn2 N11 N12 C11 . . -164.5(2)
N15 Zn2 N16 C16 . . 17.4(14)
N7 Zn2 N16 C16 . . -102.9(13)
N11 Zn2 N16 C16 . . 129.5(13)
N1 N2 C1 N3 . . 0.3(3)
Zn1 N2 C1 N3 2_665 . -161.3(2)
N1 N2 C1 C3 . . 179.9(3)
Zn1 N2 C1 C3 2_665 . 18.3(5)
C2 N3 C1 N2 . . 0.2(4)
N4 N3 C1 N2 . . -179.5(3)
C2 N3 C1 C3 . . -179.3(3)
N4 N3 C1 C3 . . 0.9(5)
N2 N1 C2 N3 . . 1.0(3)
Zn1 N1 C2 N3 . . -162.3(2)
N2 N1 C2 C4 . . -178.2(3)
Zn1 N1 C2 C4 . . 18.5(5)
C1 N3 C2 N1 . . -0.8(3)
N4 N3 C2 N1 . . 179.0(3)
C1 N3 C2 C4 . . 178.5(3)
N4 N3 C2 C4 . . -1.8(5)
N7 N8 C7 N9 . . -0.4(4)
N7 N8 C7 C9 . . 178.8(4)
C8 N9 C7 N8 . . 0.8(4)
N10 N9 C7 N8 . . 173.8(3)
C8 N9 C7 C9 . . -178.4(4)
N10 N9 C7 C9 . . -5.4(6)
N8 N7 C8 N9 . . 0.7(4)
Zn2 N7 C8 N9 . . 171.0(2)
N8 N7 C8 C10 . . -178.8(3)
Zn2 N7 C8 C10 . . -8.4(6)
C7 N9 C8 N7 . . -0.9(4)
N10 N9 C8 N7 . . -174.3(3)
C7 N9 C8 C10 . . 178.5(4)
N10 N9 C8 C10 . . 5.1(5)
N11 N12 C11 N13 . . 0.5(4)
N11 N12 C11 C13 . . -178.4(3)
C12 N13 C11 N12 . . -0.2(4)
N14 N13 C11 N12 . . 176.7(3)
C12 N13 C11 C13 . . 178.8(3)
N14 N13 C11 C13 . . -4.3(5)
N12 N11 C12 N13 . . 0.6(4)
Zn2 N11 C12 N13 . . 162.8(2)
N12 N11 C12 C14 . . -179.4(4)
Zn2 N11 C12 C14 . . -17.2(5)
C11 N13 C12 N11 . . -0.3(4)
N14 N13 C12 N11 . . -177.4(3)
C11 N13 C12 C14 . . 179.7(4)
N14 N13 C12 C14 . . 2.6(5)
