#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/39/2233933.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_2233933
loop_
_publ_author_name
'Arman, Hadi D.'
'Poplaukhin, Pavel'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Bis[N-(2-hydroxyethyl)-N-methyldithiocarbamato-κS][2,4,6-tris(pyridin-2-yl)-1,3,5-triazine-κ³N¹,N²,N⁶]zinc
 dioxane sesquisolvate
;
_journal_coeditor_code           LH5418
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m319
_journal_page_last               m320
_journal_paper_doi               10.1107/S160053681200671X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn (C4 H8 N O S2)2 (C18 H12 N6)], 1.5C4 H8 O2'
_chemical_formula_moiety         'C26 H28 N8 O2 S4 Zn, 1.5(C4 H8 O2)'
_chemical_formula_sum            'C32 H40 N8 O5 S4 Zn'
_chemical_formula_weight         810.33
_chemical_name_systematic
;
Bis[N-(2-hydroxyethyl)-N-methyldithiocarbamato-κS][2,4,6-
tris(pyridin-2-yl)-1,3,5-triazine-κ³N¹,N²,N⁶]zinc
dioxane sesquisolvate
;
_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           SHELXL-97
_cell_angle_alpha                107.214(12)
_cell_angle_beta                 105.780(15)
_cell_angle_gamma                100.892(11)
_cell_formula_units_Z            2
_cell_length_a                   11.863(10)
_cell_length_b                   13.019(11)
_cell_length_c                   13.199(11)
_cell_measurement_reflns_used    7249
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.4726
_cell_measurement_theta_min      2.0506
_cell_volume                     1792(3)
_computing_cell_refinement
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_collection
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_data_reduction
'CrystalClear (Molecular Structure Corporation & Rigaku, 2005)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and  DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku AFC12/SATURN724'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0910
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11537
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.5387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         6940
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1081P)²+2.9610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                5803
_reflns_number_total             6940
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh5418.cif
_cod_data_source_block           I
_cod_database_code               2233933
_cod_database_fobs_code          2233933
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
Zn Zn 0.32652(5) 0.25219(5) 0.17902(5) 0.0214(2) Uani d . 1 1
S S1 0.11993(12) 0.16780(12) 0.14083(11) 0.0249(3) Uani d . 1 1
S S2 0.25672(12) 0.18343(12) 0.37341(12) 0.0258(3) Uani d . 1 1
S S3 0.30899(11) 0.26302(11) -0.00035(11) 0.0235(3) Uani d . 1 1
S S4 0.58474(12) 0.35416(12) 0.10628(11) 0.0255(3) Uani d . 1 1
O O1 -0.1375(4) 0.1443(4) 0.3793(4) 0.0365(10) Uani d D 1 1
H H1O -0.154(7) 0.203(4) 0.409(6) 0.055 Uiso d D 1 1
O O2 0.2186(4) 0.2066(5) -0.3764(4) 0.0436(11) Uani d D 1 1
H H2O 0.243(8) 0.229(7) -0.422(6) 0.065 Uiso d D 1 1
N N1 0.0198(4) 0.0710(4) 0.2576(4) 0.0227(9) Uani d . 1 1
N N2 0.4548(4) 0.3517(4) -0.0923(4) 0.0235(9) Uani d . 1 1
N N3 0.4988(4) 0.3147(4) 0.3053(4) 0.0217(9) Uani d . 1 1
N N4 0.6911(4) 0.2907(4) 0.3819(4) 0.0232(9) Uani d . 1 1
N N5 0.6605(4) 0.4724(4) 0.4388(4) 0.0223(9) Uani d . 1 1
N N6 0.4064(4) 0.1104(4) 0.1621(4) 0.0222(9) Uani d . 1 1
N N7 0.3506(4) 0.4350(4) 0.2704(4) 0.0206(9) Uani d . 1 1
N N8 0.9181(4) 0.3772(4) 0.5458(4) 0.0273(10) Uani d . 1 1
C C1 0.1241(5) 0.1345(4) 0.2602(4) 0.0227(11) Uani d . 1 1
C C2 -0.0933(5) 0.0332(5) 0.1600(5) 0.0298(12) Uani d . 1 1
H H2A -0.0774 -0.0020 0.0907 0.045 Uiso calc R 1 1
H H2B -0.1225 0.0978 0.1555 0.045 Uiso calc R 1 1
H H2C -0.1557 -0.0216 0.1683 0.045 Uiso calc R 1 1
C C3 0.0098(5) 0.0464(4) 0.3564(5) 0.0243(11) Uani d . 1 1
H H3A 0.0884 0.0376 0.3975 0.029 Uiso calc R 1 1
H H3B -0.0544 -0.0260 0.3305 0.029 Uiso calc R 1 1
C C4 -0.0215(5) 0.1375(5) 0.4374(5) 0.0286(12) Uani d . 1 1
H H4A -0.0237 0.1186 0.5043 0.034 Uiso calc R 1 1
H H4B 0.0414 0.2107 0.4636 0.034 Uiso calc R 1 1
C C5 0.4525(5) 0.3262(4) -0.0006(5) 0.0242(11) Uani d . 1 1
C C6 0.5716(5) 0.4002(5) -0.1017(5) 0.0278(12) Uani d . 1 1
H H6A 0.6225 0.4632 -0.0311 0.042 Uiso calc R 1 1
H H6B 0.5564 0.4271 -0.1646 0.042 Uiso calc R 1 1
H H6C 0.6141 0.3427 -0.1155 0.042 Uiso calc R 1 1
C C7 0.3460(5) 0.3288(5) -0.1898(5) 0.0259(11) Uani d . 1 1
H H7A 0.3554 0.3924 -0.2164 0.031 Uiso calc R 1 1
H H7B 0.2737 0.3241 -0.1658 0.031 Uiso calc R 1 1
C C8 0.3233(5) 0.2221(5) -0.2863(5) 0.0319(13) Uani d . 1 1
H H8A 0.3949 0.2260 -0.3114 0.038 Uiso calc R 1 1
H H8B 0.3119 0.1576 -0.2612 0.038 Uiso calc R 1 1
C C9 0.5757(5) 0.2521(4) 0.3114(4) 0.0214(10) Uani d . 1 1
C C10 0.7283(5) 0.4012(4) 0.4461(4) 0.0226(11) Uani d . 1 1
C C11 0.5469(5) 0.4246(4) 0.3676(4) 0.0203(10) Uani d . 1 1
C C12 0.5231(5) 0.1356(4) 0.2277(4) 0.0207(10) Uani d . 1 1
C C13 0.3513(5) 0.0074(4) 0.0824(4) 0.0240(11) Uani d . 1 1
H H13 0.2675 -0.0110 0.0376 0.029 Uiso calc R 1 1
C C14 0.4121(5) -0.0733(5) 0.0630(5) 0.0306(12) Uani d . 1 1
H H14 0.3713 -0.1455 0.0052 0.037 Uiso calc R 1 1
C C15 0.5332(5) -0.0466(5) 0.1295(5) 0.0299(12) Uani d . 1 1
H H15 0.5773 -0.1001 0.1168 0.036 Uiso calc R 1 1
C C16 0.5909(5) 0.0594(5) 0.2156(5) 0.0266(11) Uani d . 1 1
H H16 0.6734 0.0787 0.2641 0.032 Uiso calc R 1 1
C C17 0.4612(5) 0.4928(4) 0.3488(4) 0.0208(10) Uani d . 1 1
C C18 0.2691(5) 0.4911(5) 0.2475(5) 0.0244(11) Uani d . 1 1
H H18 0.1908 0.4512 0.1907 0.029 Uiso calc R 1 1
C C19 0.2962(5) 0.6065(5) 0.3048(5) 0.0263(11) Uani d . 1 1
H H19 0.2370 0.6444 0.2871 0.032 Uiso calc R 1 1
C C20 0.4107(5) 0.6656(5) 0.3879(5) 0.0274(12) Uani d . 1 1
H H20 0.4301 0.7439 0.4293 0.033 Uiso calc R 1 1
C C21 0.4961(5) 0.6073(5) 0.4091(5) 0.0257(11) Uani d . 1 1
H H21 0.5761 0.6452 0.4635 0.031 Uiso calc R 1 1
C C22 0.8523(5) 0.4487(5) 0.5334(5) 0.0252(11) Uani d . 1 1
C C23 1.0287(5) 0.4190(5) 0.6270(5) 0.0311(13) Uani d . 1 1
H H23 1.0770 0.3695 0.6352 0.037 Uiso calc R 1 1
C C24 1.0766(5) 0.5305(5) 0.6997(5) 0.0313(13) Uani d . 1 1
H H24 1.1547 0.5561 0.7577 0.038 Uiso calc R 1 1
C C25 1.0089(5) 0.6035(6) 0.6864(6) 0.0361(14) Uani d . 1 1
H H25 1.0403 0.6807 0.7344 0.043 Uiso calc R 1 1
C C26 0.8950(5) 0.5636(5) 0.6028(5) 0.0277(12) Uani d . 1 1
H H26 0.8464 0.6124 0.5921 0.033 Uiso calc R 1 1
O O3 -0.0197(4) 0.6269(4) -0.0009(4) 0.0421(11) Uani d . 1 1
O O4 0.1276(4) 0.7852(4) 0.2186(4) 0.0417(11) Uani d . 1 1
C C27 0.1087(7) 0.6711(7) 0.0298(7) 0.055(2) Uani d . 1 1
H H27A 0.1282 0.6750 -0.0375 0.066 Uiso calc R 1 1
H H27B 0.1504 0.6206 0.0578 0.066 Uiso calc R 1 1
C C28 0.1554(8) 0.7883(7) 0.1218(7) 0.058(2) Uani d . 1 1
H H28A 0.2452 0.8175 0.1427 0.070 Uiso calc R 1 1
H H28B 0.1170 0.8398 0.0925 0.070 Uiso calc R 1 1
C C29 -0.0024(6) 0.7421(6) 0.1860(6) 0.0411(15) Uani d . 1 1
H H29A -0.0424 0.7930 0.1571 0.049 Uiso calc R 1 1
H H29B -0.0235 0.7391 0.2528 0.049 Uiso calc R 1 1
C C30 -0.0481(6) 0.6276(6) 0.0968(6) 0.0377(14) Uani d . 1 1
H H30A -0.0111 0.5762 0.1275 0.045 Uiso calc R 1 1
H H30B -0.1381 0.5994 0.0755 0.045 Uiso calc R 1 1
O O5 0.5355(5) 0.0717(4) 0.4454(4) 0.0447(11) Uani d . 1 1
C C31 0.6229(6) 0.0446(6) 0.5217(6) 0.0406(15) Uani d . 1 1
H H31A 0.6998 0.1075 0.5588 0.049 Uiso calc R 1 1
H H31B 0.6414 -0.0231 0.4798 0.049 Uiso calc R 1 1
C C32 0.4249(6) -0.0228(6) 0.3903(6) 0.0392(15) Uani d . 1 1
H H32A 0.4432 -0.0904 0.3480 0.047 Uiso calc R 1 1
H H32B 0.3624 -0.0058 0.3360 0.047 Uiso calc R 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'
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
N3 Zn N6 . . 73.74(17)
N3 Zn N7 . . 73.82(16)
N6 Zn N7 . . 147.55(17)
N3 Zn S1 . . 143.15(13)
N6 Zn S1 . . 103.52(13)
N7 Zn S1 . . 102.90(12)
N3 Zn S3 . . 118.69(13)
N6 Zn S3 . . 97.83(12)
N7 Zn S3 . . 96.73(12)
S1 Zn S3 . . 98.16(5)
C1 S1 Zn . . 102.41(18)
C5 S3 Zn . . 110.22(19)
C4 O1 H1O . . 116(6)
C8 O2 H2O . . 106(6)
C1 N1 C2 . . 121.4(5)
C1 N1 C3 . . 121.7(4)
C2 N1 C3 . . 116.5(4)
C5 N2 C7 . . 124.2(4)
C5 N2 C6 . . 120.4(4)
C7 N2 C6 . . 115.3(4)
C11 N3 C9 . . 116.3(4)
C11 N3 Zn . . 121.2(4)
C9 N3 Zn . . 121.1(3)
C9 N4 C10 . . 114.9(4)
C11 N5 C10 . . 114.6(4)
C12 N6 C13 . . 119.1(5)
C12 N6 Zn . . 116.0(3)
C13 N6 Zn . . 124.4(4)
C17 N7 C18 . . 118.3(4)
C17 N7 Zn . . 115.2(3)
C18 N7 Zn . . 126.3(4)
C23 N8 C22 . . 117.5(5)
N1 C1 S2 . . 123.0(4)
N1 C1 S1 . . 117.0(4)
S2 C1 S1 . . 119.9(3)
N1 C2 H2A . . 109.5
N1 C2 H2B . . 109.5
H2A C2 H2B . . 109.5
N1 C2 H2C . . 109.5
H2A C2 H2C . . 109.5
H2B C2 H2C . . 109.5
N1 C3 C4 . . 113.1(4)
N1 C3 H3A . . 109.0
C4 C3 H3A . . 109.0
N1 C3 H3B . . 109.0
C4 C3 H3B . . 109.0
H3A C3 H3B . . 107.8
O1 C4 C3 . . 108.2(4)
O1 C4 H4A . . 110.1
C3 C4 H4A . . 110.1
O1 C4 H4B . . 110.1
C3 C4 H4B . . 110.1
H4A C4 H4B . . 108.4
N2 C5 S4 . . 120.1(4)
N2 C5 S3 . . 116.9(4)
S4 C5 S3 . . 123.0(3)
N2 C6 H6A . . 109.5
N2 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
N2 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
N2 C7 C8 . . 113.2(5)
N2 C7 H7A . . 108.9
C8 C7 H7A . . 108.9
N2 C7 H7B . . 108.9
C8 C7 H7B . . 108.9
H7A C7 H7B . . 107.7
O2 C8 C7 . . 109.8(5)
O2 C8 H8A . . 109.7
C7 C8 H8A . . 109.7
O2 C8 H8B . . 109.7
C7 C8 H8B . . 109.7
H8A C8 H8B . . 108.2
N4 C9 N3 . . 123.9(5)
N4 C9 C12 . . 122.0(5)
N3 C9 C12 . . 113.9(4)
N5 C10 N4 . . 125.1(5)
N5 C10 C22 . . 116.6(5)
N4 C10 C22 . . 118.2(5)
N5 C11 N3 . . 124.8(5)
N5 C11 C17 . . 120.9(4)
N3 C11 C17 . . 114.3(4)
N6 C12 C16 . . 122.6(5)
N6 C12 C9 . . 114.7(4)
C16 C12 C9 . . 122.7(5)
N6 C13 C14 . . 122.3(5)
N6 C13 H13 . . 118.8
C14 C13 H13 . . 118.8
C15 C14 C13 . . 118.5(5)
C15 C14 H14 . . 120.7
C13 C14 H14 . . 120.7
C14 C15 C16 . . 119.8(5)
C14 C15 H15 . . 120.1
C16 C15 H15 . . 120.1
C12 C16 C15 . . 117.6(5)
C12 C16 H16 . . 121.2
C15 C16 H16 . . 121.2
N7 C17 C21 . . 123.8(5)
N7 C17 C11 . . 114.9(4)
C21 C17 C11 . . 121.3(5)
N7 C18 C19 . . 121.7(5)
N7 C18 H18 . . 119.1
C19 C18 H18 . . 119.1
C20 C19 C18 . . 119.5(5)
C20 C19 H19 . . 120.2
C18 C19 H19 . . 120.2
C19 C20 C21 . . 118.4(5)
C19 C20 H20 . . 120.8
C21 C20 H20 . . 120.8
C17 C21 C20 . . 118.2(5)
C17 C21 H21 . . 120.9
C20 C21 H21 . . 120.9
N8 C22 C26 . . 122.5(5)
N8 C22 C10 . . 117.2(5)
C26 C22 C10 . . 120.3(5)
N8 C23 C24 . . 123.5(6)
N8 C23 H23 . . 118.2
C24 C23 H23 . . 118.2
C25 C24 C23 . . 118.7(5)
C25 C24 H24 . . 120.6
C23 C24 H24 . . 120.6
C24 C25 C26 . . 119.3(6)
C24 C25 H25 . . 120.4
C26 C25 H25 . . 120.4
C25 C26 C22 . . 118.4(6)
C25 C26 H26 . . 120.8
C22 C26 H26 . . 120.8
C27 O3 C30 . . 109.4(5)
C28 O4 C29 . . 108.4(5)
O3 C27 C28 . . 110.7(7)
O3 C27 H27A . . 109.5
C28 C27 H27A . . 109.5
O3 C27 H27B . . 109.5
C28 C27 H27B . . 109.5
H27A C27 H27B . . 108.1
O4 C28 C27 . . 110.6(6)
O4 C28 H28A . . 109.5
C27 C28 H28A . . 109.5
O4 C28 H28B . . 109.5
C27 C28 H28B . . 109.5
H28A C28 H28B . . 108.1
O4 C29 C30 . . 110.5(5)
O4 C29 H29A . . 109.5
C30 C29 H29A . . 109.5
O4 C29 H29B . . 109.5
C30 C29 H29B . . 109.5
H29A C29 H29B . . 108.1
O3 C30 C29 . . 112.0(6)
O3 C30 H30A . . 109.2
C29 C30 H30A . . 109.2
O3 C30 H30B . . 109.2
C29 C30 H30B . . 109.2
H30A C30 H30B . . 107.9
C31 O5 C32 . . 108.4(5)
O5 C31 C32 . 2_656 110.3(5)
O5 C31 H31A . . 109.6
C32 C31 H31A 2_656 . 109.6
O5 C31 H31B . . 109.6
C32 C31 H31B 2_656 . 109.6
H31A C31 H31B . . 108.1
O5 C32 C31 . 2_656 109.1(5)
O5 C32 H32A . . 109.9
C31 C32 H32A 2_656 . 109.9
O5 C32 H32B . . 109.9
C31 C32 H32B 2_656 . 109.9
H32A C32 H32B . . 108.3
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
Zn S1 . 2.335(2) y
Zn S3 . 2.368(2) y
Zn N3 . 2.082(5) y
Zn N6 . 2.211(5) y
Zn N7 . 2.249(5) y
S1 C1 . 1.744(6) y
S2 C1 . 1.701(5) y
S3 C5 . 1.746(6) y
S4 C5 . 1.692(6) y
O1 C4 . 1.415(7) ?
O1 H1O . 0.840(10) ?
O2 C8 . 1.399(7) ?
O2 H2O . 0.840(10) ?
N1 C1 . 1.338(7) ?
N1 C2 . 1.461(7) ?
N1 C3 . 1.461(7) ?
N2 C5 . 1.352(7) ?
N2 C7 . 1.461(7) ?
N2 C6 . 1.464(7) ?
N3 C11 . 1.337(7) ?
N3 C9 . 1.335(7) ?
N4 C9 . 1.327(7) ?
N4 C10 . 1.348(7) ?
N5 C11 . 1.317(7) ?
N5 C10 . 1.345(7) ?
N6 C12 . 1.335(7) ?
N6 C13 . 1.339(7) ?
N7 C17 . 1.336(7) ?
N7 C18 . 1.341(7) ?
N8 C23 . 1.336(7) ?
N8 C22 . 1.342(7) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C3 C4 . 1.523(7) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 C8 . 1.500(8) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C12 . 1.479(7) ?
C10 C22 . 1.478(7) ?
C11 C17 . 1.490(7) ?
C12 C16 . 1.390(7) ?
C13 C14 . 1.385(8) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.378(8) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.399(8) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C21 . 1.382(7) ?
C18 C19 . 1.394(8) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.391(8) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.394(8) ?
C20 H20 . 0.9500 ?
C21 H21 . 0.9500 ?
C22 C26 . 1.407(8) ?
C23 C24 . 1.386(9) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.374(9) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.378(8) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
O3 C27 . 1.417(8) ?
O3 C30 . 1.417(8) ?
O4 C28 . 1.413(9) ?
O4 C29 . 1.431(8) ?
C27 C28 . 1.525(11) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 C30 . 1.487(9) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
O5 C31 . 1.413(8) ?
O5 C32 . 1.451(8) ?
C31 C32 2_656 1.498(10) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 C31 2_656 1.498(10) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
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
O1 H1O N4 1_455 0.84(7) 2.34(8) 3.038(8) 141(7)
O1 H1O N8 1_455 0.84(7) 2.27(6) 2.995(8) 146(7)
O2 H2O S2 1_554 0.84(9) 2.65(8) 3.387(6) 149(8)
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
N3 Zn S1 C1 . -10.2(3)
N6 Zn S1 C1 . 70.6(2)
N7 Zn S1 C1 . -90.3(2)
S3 Zn S1 C1 . 170.79(17)
N3 Zn S3 C5 . -0.1(2)
N6 Zn S3 C5 . -75.8(2)
N7 Zn S3 C5 . 75.1(2)
S1 Zn S3 C5 . 179.26(19)
N6 Zn N3 C11 . 171.7(4)
N7 Zn N3 C11 . -7.3(4)
S1 Zn N3 C11 . -97.3(4)
S3 Zn N3 C11 . 81.6(4)
N6 Zn N3 C9 . 6.1(4)
N7 Zn N3 C9 . -172.9(4)
S1 Zn N3 C9 . 97.1(4)
S3 Zn N3 C9 . -84.0(4)
N3 Zn N6 C12 . -7.1(4)
N7 Zn N6 C12 . -5.3(5)
S1 Zn N6 C12 . -149.0(3)
S3 Zn N6 C12 . 110.6(4)
N3 Zn N6 C13 . -178.4(4)
N7 Zn N6 C13 . -176.6(4)
S1 Zn N6 C13 . 39.7(4)
S3 Zn N6 C13 . -60.7(4)
N3 Zn N7 C17 . 5.7(3)
N6 Zn N7 C17 . 3.9(5)
S1 Zn N7 C17 . 147.7(3)
S3 Zn N7 C17 . -112.3(3)
N3 Zn N7 C18 . -179.7(4)
N6 Zn N7 C18 . 178.5(4)
S1 Zn N7 C18 . -37.6(4)
S3 Zn N7 C18 . 62.4(4)
C2 N1 C1 S2 . 178.2(4)
C3 N1 C1 S2 . 5.0(7)
C2 N1 C1 S1 . -1.2(6)
C3 N1 C1 S1 . -174.4(4)
Zn S1 C1 N1 . -171.5(3)
Zn S1 C1 S2 . 9.0(3)
C1 N1 C3 C4 . 85.4(6)
C2 N1 C3 C4 . -88.1(6)
N1 C3 C4 O1 . 62.1(6)
C7 N2 C5 S4 . 178.7(4)
C6 N2 C5 S4 . 2.1(7)
C7 N2 C5 S3 . -0.7(7)
C6 N2 C5 S3 . -177.3(4)
Zn S3 C5 N2 . -171.4(3)
Zn S3 C5 S4 . 9.2(4)
C5 N2 C7 C8 . -97.2(6)
C6 N2 C7 C8 . 79.5(6)
N2 C7 C8 O2 . -179.5(5)
C10 N4 C9 N3 . -2.3(7)
C10 N4 C9 C12 . 174.4(5)
C11 N3 C9 N4 . 6.3(8)
Zn N3 C9 N4 . 172.5(4)
C11 N3 C9 C12 . -170.7(4)
Zn N3 C9 C12 . -4.4(6)
C11 N5 C10 N4 . 4.7(7)
C11 N5 C10 C22 . -173.9(4)
C9 N4 C10 N5 . -3.5(8)
C9 N4 C10 C22 . 175.0(4)
C10 N5 C11 N3 . -0.2(7)
C10 N5 C11 C17 . -179.0(4)
C9 N3 C11 N5 . -4.9(8)
Zn N3 C11 N5 . -171.2(4)
C9 N3 C11 C17 . 173.9(4)
Zn N3 C11 C17 . 7.6(6)
C13 N6 C12 C16 . 0.9(8)
Zn N6 C12 C16 . -170.8(4)
C13 N6 C12 C9 . 178.9(5)
Zn N6 C12 C9 . 7.1(6)
N4 C9 C12 N6 . -179.2(5)
N3 C9 C12 N6 . -2.2(7)
N4 C9 C12 C16 . -1.2(8)
N3 C9 C12 C16 . 175.8(5)
C12 N6 C13 C14 . -2.0(8)
Zn N6 C13 C14 . 169.0(4)
N6 C13 C14 C15 . 0.9(9)
C13 C14 C15 C16 . 1.2(9)
N6 C12 C16 C15 . 1.2(8)
C9 C12 C16 C15 . -176.7(5)
C14 C15 C16 C12 . -2.2(8)
C18 N7 C17 C21 . 0.9(8)
Zn N7 C17 C21 . 176.0(4)
C18 N7 C17 C11 . -178.9(4)
Zn N7 C17 C11 . -3.8(5)
N5 C11 C17 N7 . 176.9(5)
N3 C11 C17 N7 . -2.0(7)
N5 C11 C17 C21 . -2.9(8)
N3 C11 C17 C21 . 178.2(5)
C17 N7 C18 C19 . -1.4(8)
Zn N7 C18 C19 . -175.8(4)
N7 C18 C19 C20 . 0.1(8)
C18 C19 C20 C21 . 1.7(8)
N7 C17 C21 C20 . 0.8(8)
C11 C17 C21 C20 . -179.4(5)
C19 C20 C21 C17 . -2.1(8)
C23 N8 C22 C26 . -0.6(8)
C23 N8 C22 C10 . -178.0(5)
N5 C10 C22 N8 . 176.3(5)
N4 C10 C22 N8 . -2.4(7)
N5 C10 C22 C26 . -1.1(7)
N4 C10 C22 C26 . -179.8(5)
C22 N8 C23 C24 . 1.6(8)
N8 C23 C24 C25 . -1.8(9)
C23 C24 C25 C26 . 1.1(9)
C24 C25 C26 C22 . -0.2(9)
N8 C22 C26 C25 . 0.0(8)
C10 C22 C26 C25 . 177.2(5)
C30 O3 C27 C28 . -55.7(8)
C29 O4 C28 C27 . -58.8(8)
O3 C27 C28 O4 . 58.6(9)
C28 O4 C29 C30 . 59.0(8)
C27 O3 C30 C29 . 56.7(7)
O4 C29 C30 O3 . -58.9(7)
C32 O5 C31 C32 2_656 -60.6(7)
C31 O5 C32 C31 2_656 59.8(7)
