#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/58/2015850.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_2015850
loop_
_publ_author_name
'M. Enriqueta Díaz de Vivar'
'Sergio Baggio'
'María Teresa Garland'
'Ricardo Baggio'
_publ_section_title
;
 A polymeric zinc thiosulfate complex containing anionic and cationic
 chains based on tetrahedral and octahedral zinc sites
;
_journal_coeditor_code           GD3072
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m123
_journal_page_last               m125
_journal_paper_doi               10.1107/S0108270107006166
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Zn (C10 H8 N2) (H2 O)4] [Zn2 (S2 O3 )3 (C10 H8 N2)2], 2H2 O'
_chemical_formula_moiety
'C10 H16 N2 O4 Zn 2+, C20 H16 N4 O9 S6 Zn2 2-, 2(H2 O)'
_chemical_formula_sum            'C30 H36 N6 O15 S6 Zn3'
_chemical_formula_weight         1109.12
_chemical_name_systematic
;
catena-Poly[[[tetraaquazinc(II)]-μ-4,4'-bipyridine-κ²N:N']
[[μ-thiosulfato-bis[(thiosulfato-\kS)zinc(II)]]-\di-μ-4,4'-bipyridine-
κ⁴N:N'] dihydrate],
{[Zn(C₁₀H₈N₂)(H₂O)₄][Zn₂(S₂O₃)₃(C₁₀H₈N₂)₂].2H₂O
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.340(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.6521(8)
_cell_length_b                   15.5103(7)
_cell_length_c                   17.8922(8)
_cell_measurement_reflns_used    8976
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      26.78
_cell_measurement_theta_min      2.23
_cell_volume                     4176.5(3)
_computing_cell_refinement       'SAINT-NT (Bruker, 2001 )'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        SAINT-NT
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2001)'
_computing_publication_material  'SHELXTL-NT and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.935
_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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29188
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.49
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.083
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.411
_refine_ls_abs_structure_details 'Flack (1983), 5223 Friedel pairs'
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         11611
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0321P)²+3.2788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0512
_reflns_number_gt                11255
_reflns_number_total             11611
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gd3072.cif
_cod_data_source_block           I
_cod_original_cell_volume        4176.4(3)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2015850
_cod_database_fobs_code          2015850
loop_
_symmetry_equiv_pos_as_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'
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_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.506296(16) 0.214055(12) 0.764435(14) 0.01624(4) Uani d . 1 . .
Zn Zn2 0.815865(16) 0.214606(12) 0.756011(14) 0.01682(4) Uani d . 1 . .
Zn Zn3 0.187644(16) 0.943038(12) 0.494361(15) 0.01606(4) Uani d . 1 . .
S S1 0.28056(3) 0.20858(3) 0.63651(3) 0.02315(9) Uani d . 1 . .
S S2 0.37876(3) 0.29449(3) 0.70333(3) 0.02001(8) Uani d D 1 A .
O O1 0.19702(13) 0.25547(14) 0.62438(14) 0.0347(5) Uani d PD 0.727(2) A 1
O O2 0.29080(13) 0.13075(11) 0.68136(11) 0.0240(4) Uani d PD 0.727(2) A 1
O O3 0.28276(18) 0.19666(14) 0.55588(12) 0.0360(7) Uani d PD 0.727(2) A 1
O O1' 0.2193(2) 0.2078(3) 0.6703(3) 0.0347(5) Uani d PD 0.273(2) A 2
O O2' 0.3345(3) 0.11557(13) 0.6663(3) 0.0240(4) Uani d PD 0.273(2) A 2
O O3' 0.2565(4) 0.2141(3) 0.55357(16) 0.0360(7) Uani d PD 0.273(2) A 2
S S3 0.64585(3) 0.32708(3) 0.71417(3) 0.01710(7) Uani d . 1 . .
S S4 0.62986(3) 0.30474(3) 0.81847(3) 0.02232(9) Uani d . 1 . .
O O4 0.56063(9) 0.34455(9) 0.64475(9) 0.0239(3) Uani d . 1 . .
O O5 0.70769(9) 0.39970(8) 0.73298(9) 0.0241(3) Uani d . 1 . .
O O6 0.68629(9) 0.24840(8) 0.69697(8) 0.0203(2) Uani d . 1 . .
S S6 0.89218(3) 0.34017(3) 0.79887(3) 0.02089(8) Uani d D 1 . .
S S5 1.01481(7) 0.28980(14) 0.82700(10) 0.0213(2) Uani d PD 0.746(8) B 3
O O7 1.0497(2) 0.3359(3) 0.7772(2) 0.0586(11) Uani d PD 0.746(8) B 3
O O8 0.9964(2) 0.1984(2) 0.8026(2) 0.0418(9) Uani d PD 0.746(8) B 3
O O9 1.0722(2) 0.2968(2) 0.91566(15) 0.0237(6) Uani d PD 0.746(8) B 3
S S5' 1.00633(19) 0.2716(3) 0.8283(3) 0.0213(2) Uani d PD 0.254(8) B 4
O O7' 1.0486(6) 0.2916(8) 0.7747(6) 0.0586(11) Uani d PD 0.254(8) B 4
O O8' 0.9861(6) 0.1789(3) 0.8276(7) 0.0418(9) Uani d PD 0.254(8) B 4
O O9' 1.0582(8) 0.3015(6) 0.9132(4) 0.0237(6) Uani d PD 0.254(8) B 4
O O1W 0.25487(10) 1.04994(8) 0.46700(9) 0.0228(3) Uani d D 1 . .
H H1WA 0.2312(16) 1.0701(15) 0.4218(11) 0.027 Uiso d D 1 . .
H H1WB 0.2647(17) 1.0912(14) 0.4959(13) 0.027 Uiso d D 1 . .
O O2W 0.11426(9) 0.93124(8) 0.36631(8) 0.0184(2) Uani d D 1 . .
H H2WA 0.1382(15) 0.9329(15) 0.3366(14) 0.022 Uiso d D 1 . .
H H2WB 0.0782(14) 0.8959(14) 0.3546(15) 0.022 Uiso d D 1 . .
O O3W 0.11534(11) 0.84142(9) 0.51492(9) 0.0281(3) Uani d D 1 . .
H H3WA 0.0937(18) 0.8423(17) 0.5446(15) 0.034 Uiso d D 1 . .
H H3WB 0.0985(19) 0.8008(14) 0.4853(15) 0.034 Uiso d D 1 . .
O O4W 0.26703(9) 0.96777(9) 0.61957(8) 0.0217(3) Uani d D 1 . .
H H4WA 0.2812(17) 1.0144(11) 0.6368(15) 0.026 Uiso d D 1 . .
H H4WB 0.2610(17) 0.9406(14) 0.6552(14) 0.026 Uiso d D 1 . .
O O5W 0.21065(14) 0.06823(11) 0.78084(12) 0.0408(4) Uani d D 1 . .
H H5WA 0.226(2) 0.0982(16) 0.7528(18) 0.049 Uiso d D 1 . .
H H5WB 0.209(2) 0.0201(12) 0.7633(19) 0.049 Uiso d D 1 . .
O O6W 0.20182(11) 0.35697(11) 0.75755(10) 0.0342(3) Uani d D 1 . .
H H6WA 0.2026(19) 0.3265(18) 0.7226(15) 0.041 Uiso d D 1 . .
H H6WB 0.1615(17) 0.3432(18) 0.7671(19) 0.041 Uiso d D 1 . .
N N1 0.51344(11) 0.12740(10) 0.68164(9) 0.0198(3) Uani d . 1 . .
N N2 0.51540(11) -0.14315(10) 0.36497(9) 0.0197(3) Uani d . 1 . .
C C1 0.54338(15) 0.04666(13) 0.69979(12) 0.0281(4) Uani d . 1 . .
H H1 0.5620 0.0273 0.7538 0.034 Uiso calc R 1 . .
C C2 0.54790(15) -0.00944(13) 0.64156(12) 0.0302(4) Uani d . 1 . .
H H2 0.5704 -0.0648 0.6567 0.036 Uiso calc R 1 . .
C C3 0.51852(13) 0.01799(12) 0.56033(11) 0.0208(3) Uani d . 1 . .
C C4 0.51798(13) -0.04008(12) 0.49416(11) 0.0202(3) Uani d . 1 . .
C C5 0.58620(13) -0.09795(14) 0.50645(11) 0.0251(4) Uani d . 1 . .
H H5 0.6338 -0.1031 0.5583 0.030 Uiso calc R 1 . .
C C6 0.58287(13) -0.14819(13) 0.44075(11) 0.0229(4) Uani d . 1 . .
H H6 0.6290 -0.1866 0.4496 0.027 Uiso calc R 1 . .
C C7 0.44739(14) -0.09023(14) 0.35419(12) 0.0282(4) Uani d . 1 . .
H H7 0.3992 -0.0886 0.3025 0.034 Uiso calc R 1 . .
C C8 0.44545(14) -0.03790(13) 0.41635(12) 0.0264(4) Uani d . 1 . .
H H8 0.3971 -0.0022 0.4065 0.032 Uiso calc R 1 . .
C C9 0.48578(14) 0.10159(12) 0.54081(11) 0.0238(4) Uani d . 1 . .
H H9 0.4653 0.1219 0.4869 0.029 Uiso calc R 1 . .
C C10 0.48416(15) 0.15412(12) 0.60273(12) 0.0247(4) Uani d . 1 . .
H H10 0.4620 0.2099 0.5893 0.030 Uiso calc R 1 . .
N N3 0.81107(10) 0.13083(9) 0.66614(9) 0.0173(3) Uani d . 1 . .
N N4 0.81513(11) -0.13647(9) 0.34783(9) 0.0197(3) Uani d . 1 . .
C C11 0.87227(12) 0.06798(11) 0.68251(11) 0.0189(3) Uani d . 1 B .
H H11 0.9160 0.0620 0.7363 0.023 Uiso calc R 1 . .
C C12 0.87256(12) 0.01191(11) 0.62214(10) 0.0181(3) Uani d . 1 . .
H H12 0.9154 -0.0311 0.6356 0.022 Uiso calc R 1 B .
C C13 0.80766(12) 0.02078(11) 0.54101(11) 0.0169(3) Uani d . 1 B .
C C14 0.80893(12) -0.03473(11) 0.47386(10) 0.0173(3) Uani d . 1 . .
C C15 0.84242(14) -0.11850(12) 0.48972(11) 0.0236(4) Uani d . 1 B .
H H15 0.8632 -0.1416 0.5427 0.028 Uiso calc R 1 . .
C C16 0.84429(15) -0.16675(12) 0.42538(12) 0.0252(4) Uani d . 1 . .
H H16 0.8667 -0.2226 0.4363 0.030 Uiso calc R 1 B .
C C17 0.78189(14) -0.05641(12) 0.33254(11) 0.0231(4) Uani d . 1 . .
H H17 0.7611 -0.0351 0.2789 0.028 Uiso calc R 1 B .
C C18 0.77718(14) -0.00409(12) 0.39310(11) 0.0233(4) Uani d . 1 B .
H H18 0.7531 0.0510 0.3800 0.028 Uiso calc R 1 . .
C C19 0.74361(12) 0.08519(12) 0.52497(11) 0.0199(3) Uani d . 1 . .
H H19 0.6986 0.0922 0.4719 0.024 Uiso calc R 1 B .
C C20 0.74755(12) 0.13852(12) 0.58861(11) 0.0202(3) Uani d . 1 B .
H H20 0.7046 0.1812 0.5772 0.024 Uiso calc R 1 . .
N N5 0.58913(10) 0.53134(10) 0.49699(9) 0.0183(3) Uani d . 1 . .
N N6 0.28520(10) 0.85075(9) 0.49811(9) 0.0179(3) Uani d . 1 . .
C C21 0.53659(12) 0.57403(12) 0.42838(11) 0.0204(3) Uani d . 1 . .
H H21 0.5400 0.5607 0.3792 0.024 Uiso calc R 1 . .
C C22 0.47732(12) 0.63721(11) 0.42735(11) 0.0203(3) Uani d . 1 . .
H H22 0.4416 0.6650 0.3782 0.024 Uiso calc R 1 . .
C C23 0.47169(11) 0.65888(11) 0.50055(11) 0.0164(3) Uani d . 1 . .
C C24 0.40875(11) 0.72623(10) 0.50079(10) 0.0163(3) Uani d . 1 . .
C C25 0.32883(12) 0.73809(11) 0.43085(10) 0.0185(3) Uani d . 1 . .
H H25 0.3156 0.7052 0.3836 0.022 Uiso calc R 1 . .
C C26 0.26955(12) 0.79947(11) 0.43279(11) 0.0190(3) Uani d . 1 . .
H H26 0.2158 0.8056 0.3863 0.023 Uiso calc R 1 . .
C C27 0.36312(13) 0.83934(12) 0.56534(11) 0.0223(3) Uani d . 1 . .
H H27 0.3758 0.8745 0.6111 0.027 Uiso calc R 1 . .
C C28 0.42491(12) 0.77790(12) 0.56929(11) 0.0208(3) Uani d . 1 . .
H H28 0.4769 0.7711 0.6174 0.025 Uiso calc R 1 . .
C C29 0.52583(12) 0.61430(12) 0.57197(11) 0.0186(3) Uani d . 1 . .
H H29 0.5245 0.6271 0.6222 0.022 Uiso calc R 1 . .
C C30 0.58168(12) 0.55069(11) 0.56711(11) 0.0190(3) Uani d . 1 . .
H H30 0.6158 0.5197 0.6147 0.023 Uiso calc R 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
N1 Zn1 N2 . 2 106.09(6)
N1 Zn1 S2 . . 109.97(5)
N2 Zn1 S2 2 . 114.43(5)
N1 Zn1 S4 . . 112.50(5)
N2 Zn1 S4 2 . 103.77(5)
S2 Zn1 S4 . . 109.976(18)
O6 Zn2 N3 . . 94.60(6)
O6 Zn2 N4 . 2 101.60(6)
N3 Zn2 N4 . 2 104.10(6)
O6 Zn2 S6 . . 105.76(4)
N3 Zn2 S6 . . 129.71(5)
N4 Zn2 S6 2 . 115.56(5)
O4W Zn3 O2W . . 173.45(6)
O4W Zn3 O3W . . 95.53(6)
O2W Zn3 O3W . . 90.93(6)
O4W Zn3 N6 . . 88.04(5)
O2W Zn3 N6 . . 93.18(5)
O3W Zn3 N6 . . 88.69(6)
O4W Zn3 N5 . 3_455 89.89(5)
O2W Zn3 N5 . 3_455 89.21(5)
O3W Zn3 N5 . 3_455 88.53(6)
N6 Zn3 N5 . 3_455 176.36(6)
O4W Zn3 O1W . . 87.19(6)
O2W Zn3 O1W . . 86.32(5)
O3W Zn3 O1W . . 176.60(6)
N6 Zn3 O1W . . 93.44(6)
N5 Zn3 O1W 3_455 . 89.45(6)
O3' S1 O1' . . 123.1(2)
O2 S1 O3 . . 113.62(12)
O2 S1 O1 . . 111.94(13)
O3 S1 O1 . . 109.26(15)
O3' S1 O2' . . 105.6(2)
O1' S1 O2' . . 104.4(2)
O3' S1 S2 . . 112.51(16)
O1' S1 S2 . . 107.60(15)
O2 S1 S2 . . 110.50(8)
O3 S1 S2 . . 107.77(9)
O1 S1 S2 . . 103.17(8)
O2' S1 S2 . . 100.98(11)
S1 S2 Zn1 . . 105.59(2)
O4 S3 O5 . . 112.67(8)
O4 S3 O6 . . 109.76(8)
O5 S3 O6 . . 110.01(8)
O4 S3 S4 . . 110.70(6)
O5 S3 S4 . . 106.06(6)
O6 S3 S4 . . 107.45(6)
S3 S4 Zn1 . . 99.31(2)
S3 O6 Zn2 . . 125.46(8)
S5 S6 Zn2 . . 96.39(7)
S5' S6 Zn2 . . 88.01(15)
O7 S5 O9 . . 112.51(15)
O7 S5 O8 . . 112.3(2)
O9 S5 O8 . . 110.41(12)
O7 S5 S6 . . 106.48(13)
O9 S5 S6 . . 111.08(17)
O8 S5 S6 . . 103.62(14)
O7' S5' O8' . . 112.2(2)
O7' S5' O9' . . 112.44(18)
O8' S5' O9' . . 110.35(14)
O7' S5' S6 . . 112.4(5)
O8' S5' S6 . . 108.7(4)
O9' S5' S6 . . 100.0(6)
Zn3 O1W H1WA . . 116.8(19)
Zn3 O1W H1WB . . 116.9(19)
H1WA O1W H1WB . . 103(2)
Zn3 O2W H2WA . . 120.5(18)
Zn3 O2W H2WB . . 112.4(18)
H2WA O2W H2WB . . 113(2)
Zn3 O3W H3WA . . 126(2)
Zn3 O3W H3WB . . 122.9(19)
H3WA O3W H3WB . . 110(2)
Zn3 O4W H4WA . . 122.5(18)
Zn3 O4W H4WB . . 121.1(18)
H4WA O4W H4WB . . 107(2)
H5WA O5W H5WB . . 105(2)
H6WA O6W H6WB . . 108(2)
C1 N1 C10 . . 118.27(16)
C1 N1 Zn1 . . 124.93(13)
C10 N1 Zn1 . . 116.79(13)
C6 N2 C7 . . 118.03(16)
C6 N2 Zn1 . 2_554 124.64(13)
C7 N2 Zn1 . 2_554 117.30(12)
N1 C1 C2 . . 122.77(18)
N1 C1 H1 . . 118.6
C2 C1 H1 . . 118.6
C1 C2 C3 . . 119.18(18)
C1 C2 H2 . . 120.4
C3 C2 H2 . . 120.4
C2 C3 C9 . . 118.25(17)
C2 C3 C4 . . 121.90(17)
C9 C3 C4 . . 119.80(16)
C5 C4 C8 . . 118.16(16)
C5 C4 C3 . . 122.70(17)
C8 C4 C3 . . 119.13(17)
C4 C5 C6 . . 119.59(17)
C4 C5 H5 . . 120.2
C6 C5 H5 . . 120.2
N2 C6 C5 . . 122.28(17)
N2 C6 H6 . . 118.9
C5 C6 H6 . . 118.9
N2 C7 C8 . . 123.31(18)
N2 C7 H7 . . 118.3
C8 C7 H7 . . 118.3
C7 C8 C4 . . 118.47(18)
C7 C8 H8 . . 120.8
C4 C8 H8 . . 120.8
C10 C9 C3 . . 119.14(17)
C10 C9 H9 . . 120.4
C3 C9 H9 . . 120.4
N1 C10 C9 . . 122.36(17)
N1 C10 H10 . . 118.8
C9 C10 H10 . . 118.8
C20 N3 C11 . . 118.47(15)
C20 N3 Zn2 . . 120.34(12)
C11 N3 Zn2 . . 121.17(12)
C17 N4 C16 . . 118.05(16)
C17 N4 Zn2 . 2_554 121.95(12)
C16 N4 Zn2 . 2_554 119.91(12)
N3 C11 C12 . . 122.53(16)
N3 C11 H11 . . 118.7
C12 C11 H11 . . 118.7
C11 C12 C13 . . 119.21(16)
C11 C12 H12 . . 120.4
C13 C12 H12 . . 120.4
C12 C13 C19 . . 117.81(16)
C12 C13 C14 . . 120.72(15)
C19 C13 C14 . . 121.44(15)
C18 C14 C15 . . 118.06(16)
C18 C14 C13 . . 120.72(16)
C15 C14 C13 . . 121.22(15)
C16 C15 C14 . . 118.93(17)
C16 C15 H15 . . 120.5
C14 C15 H15 . . 120.5
N4 C16 C15 . . 122.89(17)
N4 C16 H16 . . 118.6
C15 C16 H16 . . 118.6
N4 C17 C18 . . 122.77(17)
N4 C17 H17 . . 118.6
C18 C17 H17 . . 118.6
C17 C18 C14 . . 119.29(17)
C17 C18 H18 . . 120.4
C14 C18 H18 . . 120.4
C20 C19 C13 . . 119.60(16)
C20 C19 H19 . . 120.2
C13 C19 H19 . . 120.2
N3 C20 C19 . . 122.37(16)
N3 C20 H20 . . 118.8
C19 C20 H20 . . 118.8
C21 N5 C30 . . 117.36(15)
C21 N5 Zn3 . 3_545 119.98(12)
C30 N5 Zn3 . 3_545 122.49(12)
C26 N6 C27 . . 116.84(15)
C26 N6 Zn3 . . 120.36(12)
C27 N6 Zn3 . . 122.77(12)
N5 C21 C22 . . 122.98(16)
N5 C21 H21 . . 118.5
C22 C21 H21 . . 118.5
C21 C22 C23 . . 119.48(16)
C21 C22 H22 . . 120.3
C23 C22 H22 . . 120.3
C29 C23 C22 . . 117.74(15)
C29 C23 C24 . . 121.92(15)
C22 C23 C24 . . 120.33(15)
C28 C24 C25 . . 117.71(15)
C28 C24 C23 . . 122.60(15)
C25 C24 C23 . . 119.68(15)
C26 C25 C24 . . 119.06(16)
C26 C25 H25 . . 120.5
C24 C25 H25 . . 120.5
N6 C26 C25 . . 123.69(16)
N6 C26 H26 . . 118.2
C25 C26 H26 . . 118.2
N6 C27 C28 . . 123.11(16)
N6 C27 H27 . . 118.4
C28 C27 H27 . . 118.4
C27 C28 C24 . . 119.56(16)
C27 C28 H28 . . 120.2
C24 C28 H28 . . 120.2
C30 C29 C23 . . 119.02(16)
C30 C29 H29 . . 120.5
C23 C29 H29 . . 120.5
N5 C30 C29 . . 123.36(16)
N5 C30 H30 . . 118.3
C29 C30 H30 . . 118.3
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 N1 . 2.0411(15) y
Zn1 N2 2 2.0577(15) y
Zn1 S2 . 2.2967(5) y
Zn1 S4 . 2.3332(5) y
Zn2 O6 . 2.0237(13) y
Zn2 N3 . 2.0422(14) y
Zn2 N4 2 2.0457(15) y
Zn2 S6 . 2.2719(5) y
Zn3 O4W . 2.0924(13) y
Zn3 O2W . 2.0927(13) y
Zn3 O3W . 2.1090(15) y
Zn3 N6 . 2.1446(15) y
Zn3 N5 3_455 2.1529(15) y
Zn3 O1W . 2.1705(14) y
S1 O3' . 1.364(3) ?
S1 O1' . 1.392(4) ?
S1 O2 . 1.4189(17) ?
S1 O3 . 1.4703(19) ?
S1 O1 . 1.501(2) ?
S1 O2' . 1.662(3) ?
S1 S2 . 2.0507(6) ?
S3 O4 . 1.4565(14) ?
S3 O5 . 1.4649(14) ?
S3 O6 . 1.4882(13) ?
S3 S4 . 2.0246(6) ?
S6 S5 . 2.0380(7) ?
S6 S5' . 2.0405(10) ?
S5 O7 . 1.444(2) ?
S5 O9 . 1.4643(15) ?
S5 O8 . 1.476(2) ?
S5' O7' . 1.445(2) ?
S5' O8' . 1.476(2) ?
S5' O9' . 1.4647(17) ?
O1W H1WA . 0.797(17) ?
O1W H1WB . 0.794(17) ?
O2W H2WA . 0.790(16) ?
O2W H2WB . 0.773(16) ?
O3W H3WA . 0.759(17) ?
O3W H3WB . 0.794(17) ?
O4W H4WA . 0.782(17) ?
O4W H4WB . 0.806(17) ?
O5W H5WA . 0.799(18) ?
O5W H5WB . 0.805(18) ?
O6W H6WA . 0.789(18) ?
O6W H6WB . 0.789(18) ?
N1 C1 . 1.335(2) ?
N1 C10 . 1.347(2) ?
N2 C6 . 1.343(2) ?
N2 C7 . 1.344(2) ?
N2 Zn1 2_554 2.0577(15) ?
C1 C2 . 1.384(3) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.387(3) ?
C2 H2 . 0.9300 ?
C3 C9 . 1.392(3) ?
C3 C4 . 1.484(2) ?
C4 C5 . 1.390(3) ?
C4 C8 . 1.400(3) ?
C5 C6 . 1.391(3) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 C8 . 1.388(3) ?
C7 H7 . 0.9300 ?
C8 H8 . 0.9300 ?
C9 C10 . 1.385(3) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
N3 C20 . 1.342(2) ?
N3 C11 . 1.349(2) ?
N4 C17 . 1.339(2) ?
N4 C16 . 1.343(2) ?
N4 Zn2 2_554 2.0457(15) ?
C11 C12 . 1.388(2) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.397(2) ?
C12 H12 . 0.9300 ?
C13 C19 . 1.398(2) ?
C13 C14 . 1.486(2) ?
C14 C18 . 1.393(2) ?
C14 C15 . 1.394(2) ?
C15 C16 . 1.384(2) ?
C15 H15 . 0.9300 ?
C16 H16 . 0.9300 ?
C17 C18 . 1.383(3) ?
C17 H17 . 0.9300 ?
C18 H18 . 0.9300 ?
C19 C20 . 1.386(2) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
N5 C21 . 1.339(2) ?
N5 C30 . 1.346(2) ?
N5 Zn3 3_545 2.1529(15) ?
N6 C26 . 1.344(2) ?
N6 C27 . 1.351(2) ?
C21 C22 . 1.385(2) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.394(2) ?
C22 H22 . 0.9300 ?
C23 C29 . 1.392(2) ?
C23 C24 . 1.481(2) ?
C24 C28 . 1.391(2) ?
C24 C25 . 1.395(2) ?
C25 C26 . 1.382(2) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C28 . 1.382(2) ?
C27 H27 . 0.9300 ?
C28 H28 . 0.9300 ?
C29 C30 . 1.384(2) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
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
O1W H1WA S4 4_464 0.797(17) 2.71(2) 3.4264(14) 150(2)
O1W H1WB O3 1_565 0.794(17) 1.909(18) 2.700(2) 175(3)
O2W H2WA O5W 2_564 0.790(16) 1.865(17) 2.649(2) 171(3)
O2W H2WB O8 2_464 0.773(16) 1.943(18) 2.699(3) 165(2)
O3W H3WA O4 3_455 0.759(17) 2.088(18) 2.8354(19) 168(3)
O3W H3WB O9 2_464 0.794(17) 1.889(18) 2.678(4) 173(3)
O4W H4WA O2 1_565 0.782(17) 1.952(18) 2.719(2) 167(3)
O4W H4WB O5 3_455 0.806(17) 2.045(19) 2.815(2) 160(3)
O5W H5WA O2 . 0.799(18) 2.06(2) 2.815(3) 157(3)
O5W H5WB O5 3_445 0.805(18) 1.942(18) 2.744(2) 174(3)
O6W H6WA O1 . 0.789(18) 2.042(18) 2.828(3) 175(3)
O6W H6WB O7 1_455 0.789(18) 1.950(19) 2.722(3) 166(3)
