#------------------------------------------------------------------------------
#$Date: 2017-11-30 21:25:31 +0200 (Thu, 30 Nov 2017) $
#$Revision: 203832 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/41/2014165.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_2014165
loop_
_publ_author_name
'Harvey, Miguel Angel'
'Baggio, Sergio'
'Ibañez, Andrés'
'Baggio, Ricardo'
_publ_section_title
;
 Three zinc(II) complexes presenting a ZnN₆ chromophore and with
 peroxodisulfate as the counter-ion
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m375
_journal_page_last               m381
_journal_paper_doi               10.1107/S0108270104014337
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C18 H12 N6)2] (S2 O8) , 2H2 O'
_chemical_formula_moiety         'C36 H24 N12 Zn 2+ , O8 S2 2- , 2H2 O'
_chemical_formula_sum            'C36 H28 N12 O10 S2 Zn'
_chemical_formula_weight         918.19
_chemical_name_systematic
;
bis[2,4,6-tris(2-pyridyl)-1,3,5-triazine-κ²N²,N⁴]zinc(II)
hexaoxo-μ-peroxo-disulfate(VI) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.95(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9490(18)
_cell_length_b                   9.782(2)
_cell_length_c                   43.031(9)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.12
_cell_volume                     3761.9(13)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1694
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            21243
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'[SADABS (Sheldrick, 1996) in SAINT (Bruker, 2000)]'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6597
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.045P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                2740
_reflns_number_total             6601
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ga1063.cif
_cod_data_source_block           II
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2014165
_cod_database_fobs_code          2014165
loop_
_symmetry_equiv_pos_as_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_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
_atom_site_attached_hydrogens
Zn1 0.94937(9) 0.86113(8) 0.133163(17) 0.0453(3) Uani d . 1 . . Zn 0
S1 0.1564(2) 1.3490(2) 0.10042(5) 0.0606(6) Uani d . 1 A . S 0
O1 0.2867(5) 1.3206(6) 0.08437(13) 0.104(2) Uani d . 1 . . O 0
O2 0.0997(8) 1.2377(5) 0.11596(12) 0.147(3) Uani d . 1 . . O 0
O3 0.0501(6) 1.4212(6) 0.08231(14) 0.121(2) Uani d . 1 . . O 0
O4 0.1962(8) 1.4668(6) 0.12500(16) 0.148(3) Uani d . 1 . . O 0
O8 0.2945(6) 1.6008(4) 0.18121(11) 0.0955(19) Uani d . 1 A . O 0
S2 0.3631(3) 1.4799(2) 0.17427(5) 0.0824(7) Uani d D 1 . . S 0
O5A 0.3621(10) 1.4488(10) 0.13704(18) 0.1036(19) Uani d PD 0.544(4) A 1 O 0
O6A 0.2348(9) 1.3794(8) 0.1831(2) 0.1036(19) Uani d PD 0.544(4) A 1 O 0
O7A 0.4877(8) 1.4269(10) 0.1882(2) 0.1036(19) Uani d PD 0.544(4) A 1 O 0
O5B 0.2588(12) 1.3815(10) 0.1509(2) 0.1036(19) Uani d PD 0.456(4) A 2 O 0
O6B 0.4171(12) 1.3943(10) 0.1987(2) 0.1036(19) Uani d PD 0.456(4) A 2 O 0
O7B 0.4925(9) 1.5246(11) 0.1568(2) 0.1036(19) Uani d PD 0.456(4) A 2 O 0
N1A 1.0513(5) 0.9336(5) 0.17650(10) 0.0404(13) Uani d . 1 . . N 0
N2A 0.9370(6) 0.6983(5) 0.16286(11) 0.0414(14) Uani d . 1 . . N 0
N3A 0.8319(6) 0.6919(5) 0.10556(12) 0.0448(14) Uani d . 1 . . N 0
N4A 0.9847(6) 0.6060(5) 0.21281(12) 0.0460(15) Uani d . 1 . . N 0
N5A 0.8553(6) 0.4759(5) 0.17256(13) 0.0451(14) Uani d . 1 . . N 0
N6A 0.9907(6) 0.3750(6) 0.24906(14) 0.0586(16) Uani d . 1 . . N 0
C1A 1.1066(7) 1.0584(6) 0.18245(15) 0.0448(17) Uani d . 1 . . C 0
H1AA 1.0994 1.1241 0.1668 0.054 Uiso calc R 1 . . H 0
C2A 1.1743(7) 1.0936(7) 0.21099(16) 0.0533(19) Uani d . 1 . . C 0
H2AA 1.2144 1.1805 0.2141 0.064 Uiso calc R 1 . . H 0
C3A 1.1817(7) 0.9995(7) 0.23456(16) 0.054(2) Uani d . 1 . . C 0
H3AA 1.2274 1.0214 0.2538 0.065 Uiso calc R 1 . . H 0
C4A 1.1205(7) 0.8718(7) 0.22934(15) 0.0555(19) Uani d . 1 . . C 0
H4AA 1.1202 0.8076 0.2453 0.067 Uiso calc R 1 . . H 0
C5A 1.0602(7) 0.8409(6) 0.20036(14) 0.0405(16) Uani d . 1 . . C 0
C6A 0.9913(6) 0.7082(6) 0.19204(14) 0.0371(16) Uani d . 1 . . C 0
C7A 0.9159(7) 0.4935(6) 0.20111(16) 0.0436(17) Uani d . 1 . . C 0
C8A 0.8688(7) 0.5818(7) 0.15429(15) 0.0434(17) Uani d . 1 . . C 0
C9A 0.8038(7) 0.5788(7) 0.12193(15) 0.0400(16) Uani d . 1 . . C 0
C10A 0.7228(7) 0.4707(7) 0.11067(17) 0.055(2) Uani d . 1 . . C 0
H10A 0.7056 0.3944 0.1229 0.066 Uiso calc R 1 . . H 0
C11A 0.6666(8) 0.4796(8) 0.07995(18) 0.063(2) Uani d . 1 . . C 0
H11A 0.6070 0.4097 0.0715 0.075 Uiso calc R 1 . . H 0
C12A 0.6985(8) 0.5903(7) 0.06229(17) 0.057(2) Uani d . 1 . . C 0
H12A 0.6651 0.5952 0.0415 0.068 Uiso calc R 1 . . H 0
C13A 0.7807(7) 0.6939(6) 0.07587(15) 0.0479(18) Uani d . 1 . . C 0
H13A 0.8022 0.7696 0.0638 0.058 Uiso calc R 1 . . H 0
C14A 0.8982(8) 0.3770(7) 0.22306(15) 0.0465(17) Uani d . 1 . . C 0
C18A 0.9763(8) 0.2666(7) 0.26806(15) 0.056(2) Uani d . 1 . . C 0
H18A 1.0390 0.2608 0.2859 0.067 Uiso calc R 1 . . H 0
C17A 0.8739(8) 0.1649(7) 0.26226(18) 0.063(2) Uani d . 1 . . C 0
H17A 0.8686 0.0918 0.2760 0.076 Uiso calc R 1 . . H 0
C16A 0.7799(9) 0.1708(8) 0.23648(18) 0.072(2) Uani d . 1 . . C 0
H16A 0.7082 0.1033 0.2325 0.087 Uiso calc R 1 . . H 0
C15A 0.7934(8) 0.2788(7) 0.21640(18) 0.065(2) Uani d . 1 . . C 0
H15A 0.7315 0.2848 0.1984 0.079 Uiso calc R 1 . . H 0
C4B 1.2751(8) 0.9376(7) 0.06435(15) 0.055(2) Uani d . 1 . . C 0
H4BA 1.2728 0.9921 0.0466 0.066 Uiso calc R 1 . . H 0
N4B 0.9983(6) 1.0895(5) 0.05096(12) 0.0449(14) Uani d . 1 . . N 0
C15B 0.9560(9) 1.2817(8) 0.00313(17) 0.072(2) Uani d . 1 . . C 0
H15B 1.0528 1.2508 0.0078 0.087 Uiso calc R 1 . . H 0
N2B 0.9165(6) 0.9994(5) 0.09768(11) 0.0378(13) Uani d . 1 . . N 0
N5B 0.7597(6) 1.1535(5) 0.06957(12) 0.0432(14) Uani d . 1 . . N 0
N3B 0.7323(5) 0.9651(5) 0.14076(12) 0.0471(15) Uani d . 1 . . N 0
C3B 1.4011(8) 0.8614(8) 0.07242(18) 0.066(2) Uani d . 1 . . C 0
H3BA 1.4845 0.8646 0.0604 0.079 Uiso calc R 1 . . H 0
C2B 1.4010(8) 0.7822(8) 0.09815(18) 0.064(2) Uani d . 1 . . C 0
H2BA 1.4839 0.7293 0.1041 0.077 Uiso calc R 1 . . H 0
C1B 1.2747(8) 0.7813(6) 0.11564(16) 0.0525(19) Uani d . 1 . . C 0
H1BA 1.2751 0.7262 0.1333 0.063 Uiso calc R 1 . . H 0
N1B 1.1528(5) 0.8557(5) 0.10832(11) 0.0437(13) Uani d . 1 . . N 0
C5B 1.1544(7) 0.9332(6) 0.08222(15) 0.0413(17) Uani d . 1 . . C 0
C6B 1.0158(7) 1.0117(6) 0.07620(16) 0.0420(17) Uani d . 1 . . C 0
C8B 0.7916(7) 1.0709(6) 0.09382(14) 0.0393(16) Uani d . 1 . . C 0
C7B 0.8669(7) 1.1567(6) 0.04907(14) 0.0429(17) Uani d . 1 . . C 0
C14B 0.8415(8) 1.2448(6) 0.02091(14) 0.0422(17) Uani d . 1 . . C 0
N6B 0.7009(7) 1.2851(6) 0.01466(13) 0.0577(16) Uani d . 1 . . N 0
C18B 0.6738(8) 1.3661(8) -0.01000(16) 0.070(2) Uani d . 1 . . C 0
H18B 0.5762 1.3955 -0.0144 0.084 Uiso calc R 1 . . H 0
C17B 0.7823(9) 1.4076(7) -0.02889(17) 0.066(2) Uani d . 1 . . C 0
H17B 0.7586 1.4630 -0.0460 0.080 Uiso calc R 1 . . H 0
C16B 0.9243(9) 1.3675(9) -0.02245(17) 0.081(3) Uani d . 1 . . C 0
H16B 1.0005 1.3964 -0.0348 0.097 Uiso calc R 1 . . H 0
C9B 0.6845(7) 1.0566(6) 0.11897(14) 0.0403(17) Uani d . 1 . . C 0
C13B 0.6437(8) 0.9466(8) 0.16507(16) 0.061(2) Uani d . 1 . . C 0
H13B 0.6722 0.8834 0.1804 0.074 Uiso calc R 1 . . H 0
C12B 0.5154(9) 1.0174(8) 0.16765(17) 0.071(2) Uani d . 1 . . C 0
H12B 0.4587 1.0034 0.1849 0.085 Uiso calc R 1 . . H 0
C11B 0.4675(8) 1.1093(7) 0.14533(17) 0.063(2) Uani d . 1 . . C 0
H11B 0.3790 1.1579 0.1471 0.075 Uiso calc R 1 . . H 0
C10B 0.5534(7) 1.1273(6) 0.12043(15) 0.0452(17) Uani d . 1 . . C 0
H10B 0.5231 1.1871 0.1045 0.054 Uiso calc R 1 . . H 0
O1W 0.3238(12) 1.0800(7) -0.01898(16) 0.160(3) Uani d D 1 . . O 1
H1WA 0.302(15) 1.006(4) -0.0272(9) 0.192 Uiso d D 1 . . H 0
O2W 0.3992(8) 1.2420(7) 0.02787(15) 0.124(2) Uani d D 1 . . O 0
H2WA 0.401(4) 1.167(3) 0.0199(6) 0.148 Uiso d D 1 . . H 0
H2WB 0.363(9) 1.235(5) 0.0448(11) 0.148 Uiso d D 1 . . H 0
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
_geom_angle_publ_flag
N2A Zn1 N2B 165.3(2) y
N2A Zn1 N1A 75.5(2) y
N2B Zn1 N1A 117.8(2) y
N2A Zn1 N1B 111.3(2) y
N2B Zn1 N1B 74.9(2) y
N1A Zn1 N1B 96.11(18) y
N2A Zn1 N3B 100.8(2) y
N2B Zn1 N3B 73.5(2) y
N1A Zn1 N3B 93.22(19) y
N1B Zn1 N3B 147.8(2) y
N2A Zn1 N3A 73.8(2) y
N2B Zn1 N3A 92.68(19) y
N1A Zn1 N3A 149.25(19) y
N1B Zn1 N3A 95.91(19) y
N3B Zn1 N3A 91.49(19) y
O2 S1 O3 114.3(4) ?
O2 S1 O1 114.3(4) ?
O3 S1 O1 112.6(3) ?
O2 S1 O4 108.8(4) ?
O3 S1 O4 97.3(4) ?
O1 S1 O4 107.8(4) ?
O5B O4 O5A 50.8(5) ?
O5B O4 S1 99.0(5) ?
O5A O4 S1 108.4(5) ?
O7A S2 O8 127.3(5) ?
O8 S2 O6B 119.3(5) ?
O8 S2 O7B 103.1(4) ?
O6B S2 O7B 107.9(5) ?
O7A S2 O6A 104.5(5) ?
O8 S2 O6A 98.4(4) ?
O7A S2 O5A 109.3(5) ?
O8 S2 O5A 113.3(4) ?
O6A S2 O5A 98.9(4) ?
O8 S2 O5B 113.0(4) ?
O6B S2 O5B 105.6(5) ?
O7B S2 O5B 107.3(5) ?
O4 O5A S2 105.2(5) ?
O4 O5B S2 108.1(6) ?
C1A N1A C5A 117.0(5) ?
C1A N1A Zn1 127.1(4) ?
C5A N1A Zn1 115.9(4) ?
C6A N2A C8A 117.6(5) ?
C6A N2A Zn1 120.3(4) ?
C8A N2A Zn1 122.0(4) ?
C13A N3A C9A 116.7(5) ?
C13A N3A Zn1 128.2(4) ?
C9A N3A Zn1 115.0(4) ?
C6A N4A C7A 113.3(5) ?
C8A N5A C7A 114.0(6) ?
C18A N6A C14A 115.9(6) ?
N1A C1A C2A 122.5(6) ?
N1A C1A H1AA 118.7 ?
C2A C1A H1AA 118.7 ?
C3A C2A C1A 119.5(6) ?
C3A C2A H2AA 120.3 ?
C1A C2A H2AA 120.3 ?
C2A C3A C4A 119.0(6) ?
C2A C3A H3AA 120.5 ?
C4A C3A H3AA 120.5 ?
C5A C4A C3A 119.0(7) ?
C5A C4A H4AA 120.5 ?
C3A C4A H4AA 120.5 ?
C4A C5A N1A 122.9(6) ?
C4A C5A C6A 123.9(6) ?
N1A C5A C6A 113.2(5) ?
N2A C6A N4A 123.2(6) ?
N2A C6A C5A 115.0(6) ?
N4A C6A C5A 121.7(6) ?
N5A C7A N4A 127.5(6) ?
N5A C7A C14A 115.8(6) ?
N4A C7A C14A 116.7(6) ?
N5A C8A N2A 124.3(6) ?
N5A C8A C9A 120.3(6) ?
N2A C8A C9A 115.4(6) ?
N3A C9A C10A 124.5(6) ?
N3A C9A C8A 113.7(6) ?
C10A C9A C8A 121.9(6) ?
C9A C10A C11A 116.8(7) ?
C9A C10A H10A 121.6 ?
C11A C10A H10A 121.6 ?
C12A C11A C10A 120.2(7) ?
C12A C11A H11A 119.9 ?
C10A C11A H11A 119.9 ?
C11A C12A C13A 118.4(7) ?
C11A C12A H12A 120.8 ?
C13A C12A H12A 120.8 ?
N3A C13A C12A 123.3(6) ?
N3A C13A H13A 118.3 ?
C12A C13A H13A 118.3 ?
N6A C14A C15A 123.2(6) ?
N6A C14A C7A 116.9(6) ?
C15A C14A C7A 119.9(6) ?
N6A C18A C17A 123.0(7) ?
N6A C18A H18A 118.5 ?
C17A C18A H18A 118.5 ?
C16A C17A C18A 120.0(7) ?
C16A C17A H17A 120.0 ?
C18A C17A H17A 120.0 ?
C17A C16A C15A 118.4(7) ?
C17A C16A H16A 120.8 ?
C15A C16A H16A 120.8 ?
C14A C15A C16A 119.4(7) ?
C14A C15A H15A 120.3 ?
C16A C15A H15A 120.3 ?
C5B C4B C3B 120.2(7) ?
C5B C4B H4BA 119.9 ?
C3B C4B H4BA 119.9 ?
C6B N4B C7B 113.3(5) ?
C14B C15B C16B 118.3(7) ?
C14B C15B H15B 120.9 ?
C16B C15B H15B 120.9 ?
C8B N2B C6B 117.3(5) ?
C8B N2B Zn1 122.0(4) ?
C6B N2B Zn1 120.4(4) ?
C7B N5B C8B 113.4(5) ?
C9B N3B C13B 116.6(5) ?
C9B N3B Zn1 116.6(4) ?
C13B N3B Zn1 126.8(4) ?
C2B C3B C4B 118.7(7) ?
C2B C3B H3BA 120.7 ?
C4B C3B H3BA 120.7 ?
C3B C2B C1B 118.9(7) ?
C3B C2B H2BA 120.6 ?
C1B C2B H2BA 120.6 ?
N1B C1B C2B 123.1(6) ?
N1B C1B H1BA 118.5 ?
C2B C1B H1BA 118.5 ?
C1B N1B C5B 117.2(6) ?
C1B N1B Zn1 126.6(5) ?
C5B N1B Zn1 116.2(4) ?
N1B C5B C4B 121.9(6) ?
N1B C5B C6B 113.2(6) ?
C4B C5B C6B 124.9(6) ?
N2B C6B N4B 124.7(6) ?
N2B C6B C5B 114.9(6) ?
N4B C6B C5B 120.4(6) ?
N2B C8B N5B 124.2(6) ?
N2B C8B C9B 115.5(6) ?
N5B C8B C9B 120.3(6) ?
N5B C7B N4B 127.1(6) ?
N5B C7B C14B 117.7(6) ?
N4B C7B C14B 115.2(6) ?
N6B C14B C15B 122.6(6) ?
N6B C14B C7B 115.9(6) ?
C15B C14B C7B 121.5(6) ?
C14B N6B C18B 117.8(6) ?
N6B C18B C17B 123.1(7) ?
N6B C18B H18B 118.4 ?
C17B C18B H18B 118.5 ?
C16B C17B C18B 119.0(7) ?
C16B C17B H17B 120.5 ?
C18B C17B H17B 120.5 ?
C17B C16B C15B 119.2(7) ?
C17B C16B H16B 120.4 ?
C15B C16B H16B 120.4 ?
N3B C9B C10B 123.1(6) ?
N3B C9B C8B 112.0(5) ?
C10B C9B C8B 124.9(6) ?
C12B C13B N3B 121.9(7) ?
C12B C13B H13B 119.1 ?
N3B C13B H13B 119.1 ?
C13B C12B C11B 121.1(7) ?
C13B C12B H12B 119.5 ?
C11B C12B H12B 119.5 ?
C10B C11B C12B 117.9(7) ?
C10B C11B H11B 121.1 ?
C12B C11B H11B 121.1 ?
C11B C10B C9B 119.5(6) ?
C11B C10B H10B 120.3 ?
C9B C10B H10B 120.3 ?
H2WA O2W H2WB 109(2) ?
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 N2A . 2.049(4) y
Zn1 N2B . 2.050(4) y
Zn1 N1A . 2.153(5) y
Zn1 N1B . 2.159(5) y
Zn1 N3B . 2.232(5) y
Zn1 N3A . 2.264(5) y
S1 O2 . 1.387(4) ?
S1 O3 . 1.391(4) ?
S1 O1 . 1.413(4) ?
S1 O4 . 1.592(5) ?
O4 O5B . 1.480(8) ?
O4 O5A . 1.558(8) ?
O8 S2 . 1.372(4) ?
S2 O7A . 1.344(6) ?
S2 O6B . 1.410(6) ?
S2 O7B . 1.478(7) ?
S2 O6A . 1.573(6) ?
S2 O5A . 1.630(7) ?
S2 O5B . 1.646(8) ?
N1A C1A . 1.337(7) ?
N1A C5A . 1.369(7) ?
N2A C6A . 1.326(7) ?
N2A C8A . 1.335(7) ?
N3A C13A . 1.335(7) ?
N3A C9A . 1.342(7) ?
N4A C6A . 1.344(7) ?
N4A C7A . 1.346(7) ?
N5A C8A . 1.310(7) ?
N5A C7A . 1.329(7) ?
N6A C18A . 1.350(7) ?
N6A C14A . 1.357(7) ?
C1A C2A . 1.385(8) ?
C1A H1AA . 0.9300 ?
C2A C3A . 1.369(8) ?
C2A H2AA . 0.9300 ?
C3A C4A . 1.377(8) ?
C3A H3AA . 0.9300 ?
C4A C5A . 1.367(7) ?
C4A H4AA . 0.9300 ?
C5A C6A . 1.473(7) ?
C7A C14A . 1.493(8) ?
C8A C9A . 1.482(8) ?
C9A C10A . 1.357(8) ?
C10A C11A . 1.393(8) ?
C10A H10A . 0.9300 ?
C11A C12A . 1.362(8) ?
C11A H11A . 0.9300 ?
C12A C13A . 1.366(8) ?
C12A H12A . 0.9300 ?
C13A H13A . 0.9300 ?
C14A C15A . 1.363(8) ?
C18A C17A . 1.367(8) ?
C18A H18A . 0.9300 ?
C17A C16A . 1.359(8) ?
C17A H17A . 0.9300 ?
C16A C15A . 1.374(9) ?
C16A H16A . 0.9300 ?
C15A H15A . 0.9300 ?
C4B C5B . 1.358(7) ?
C4B C3B . 1.381(8) ?
C4B H4BA . 0.9300 ?
N4B C6B . 1.329(7) ?
N4B C7B . 1.347(7) ?
C15B C14B . 1.359(8) ?
C15B C16B . 1.402(9) ?
C15B H15B . 0.9300 ?
N2B C8B . 1.322(7) ?
N2B C6B . 1.320(7) ?
N5B C7B . 1.336(7) ?
N5B C8B . 1.339(7) ?
N3B C9B . 1.349(7) ?
N3B C13B . 1.356(7) ?
C3B C2B . 1.351(8) ?
C3B H3BA . 0.9300 ?
C2B C1B . 1.390(8) ?
C2B H2BA . 0.9300 ?
C1B N1B . 1.335(7) ?
C1B H1BA . 0.9300 ?
N1B C5B . 1.356(7) ?
C5B C6B . 1.470(8) ?
C8B C9B . 1.488(8) ?
C7B C14B . 1.494(8) ?
C14B N6B . 1.333(7) ?
N6B C18B . 1.337(8) ?
C18B C17B . 1.360(8) ?
C18B H18B . 0.9300 ?
C17B C16B . 1.345(8) ?
C17B H17B . 0.9300 ?
C16B H16B . 0.9300 ?
C9B C10B . 1.366(7) ?
C13B C12B . 1.350(8) ?
C13B H13B . 0.9300 ?
C12B C11B . 1.369(8) ?
C12B H12B . 0.9300 ?
C11B C10B . 1.362(8) ?
C11B H11B . 0.9300 ?
C10B H10B . 0.9300 ?
O1W H1WA . 0.83(4) ?
O2W H2WA . 0.81(3) ?
O2W H2WB . 0.82(5) ?
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
C1A H1AA O2 1_655 0.93 2.45 3.354(8) 163
C2A H2AA O6A 1_655 0.93 2.37 3.101(10) 135
C1B H1BA O8 1_645 0.93 2.40 3.326(9) 174
O1W H1WA N5B 3_675 0.83(4) 2.44(3) 3.217(9) 157(5)
O2W H2WA O1W . 0.81(3) 1.97(3) 2.625(9) 137(3)
O2W H2WB O1 . 0.82(5) 2.05(7) 2.787(8) 151(5)
