#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210239.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7210239
loop_
_publ_author_name
'Liu, Zhi-Fa'
'Wu, Mei-Feng'
'Zheng, Fa-Kun'
'Wang, Shuai-Hua'
'Zhang, Ming-Jian'
'Chen, Jun'
'Xiao, Yu'
'Guo, Guo-Cong'
'Wu, A-Qing'
_publ_section_title
;
 Zinc(ii) coordination compounds based on in situ generated
 3-(5H-tetrazol)benzaldehyde with diverse modes: hydrothermal syntheses,
 crystal structures and photoluminescent properties
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              7038
_journal_paper_doi               10.1039/c3ce27111k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         '[Zn2(3-tzbd)3(N3)(4,4'-bipy)2.H2O]n'
_chemical_formula_sum            'C88 H66 N38 O8 Zn4'
_chemical_formula_weight         2045.35
_chemical_melting_point          ?
_chemical_name_common            '[Zn2(3-tzbd)3(N3)(4,4'-bipy)2.H2O]n'
_chemical_name_systematic
;
?
;
_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                97.560(3)
_cell_angle_beta                 100.423(4)
_cell_angle_gamma                103.200(5)
_cell_formula_units_Z            1
_cell_length_a                   11.4833(14)
_cell_length_b                   13.5101(15)
_cell_length_c                   15.1777(17)
_cell_measurement_reflns_used    5904
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.0675
_cell_volume                     2217.6(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14848
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         7951
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0508
_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)+(0.0563P)²+1.5293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1319
_reflns_number_gt                6776
_reflns_number_total             7951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce27111k.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Triclinic' changed to 'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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-1
_cod_database_code               7210239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn -0.03678(3) 0.45243(3) -0.11154(3) 0.03261(13) Uani 1 1 d .
Zn2 Zn -0.16295(3) 0.33983(3) -0.37926(3) 0.03272(13) Uani 1 1 d .
O11 O -0.3659(5) -0.3359(3) -0.3151(4) 0.138(2) Uani 1 1 d .
O21 O -0.5447(4) 0.2163(4) -0.9692(3) 0.1068(14) Uani 1 1 d .
O31 O 0.1965(5) 1.1124(2) -0.1820(3) 0.1226(18) Uani 1 1 d .
N11 N -0.1996(3) 0.1507(2) -0.2929(2) 0.0396(7) Uani 1 1 d .
N12 N -0.1624(3) 0.2542(2) -0.2775(2) 0.0365(6) Uani 1 1 d .
N13 N -0.0992(3) 0.2893(2) -0.1930(2) 0.0368(6) Uani 1 1 d .
N14 N -0.0946(3) 0.2089(2) -0.1507(2) 0.0415(7) Uani 1 1 d .
N21 N -0.2609(4) 0.3080(3) -0.6528(2) 0.0642(10) Uani 1 1 d .
N22 N -0.2000(4) 0.3546(3) -0.5679(2) 0.0599(9) Uani 1 1 d .
N23 N -0.2127(3) 0.2860(2) -0.5144(2) 0.0413(7) Uani 1 1 d .
N24 N -0.2812(3) 0.1941(2) -0.5613(2) 0.0453(7) Uani 1 1 d .
N31 N -0.0153(3) 0.6290(2) -0.2191(2) 0.0427(7) Uani 1 1 d .
N32 N -0.0555(3) 0.5264(2) -0.23347(19) 0.0356(6) Uani 1 1 d .
N33 N -0.1027(2) 0.4923(2) -0.32120(19) 0.0332(6) Uani 1 1 d .
N34 N -0.0946(3) 0.5717(2) -0.36611(19) 0.0375(7) Uani 1 1 d .
N41 N -0.9703(3) 0.3376(2) -0.3751(2) 0.0359(6) Uani 1 1 d .
N42 N -0.3556(3) 0.3404(2) -0.3826(2) 0.0404(7) Uani 1 1 d .
N51 N -0.8520(3) 0.4483(2) -0.1230(2) 0.0363(6) Uani 1 1 d .
N52 N -0.2342(3) 0.4434(2) -0.12242(19) 0.0351(6) Uani 1 1 d .
N61 N -0.0244(3) 0.4009(2) 0.01715(19) 0.0359(6) Uani 1 1 d .
N62 N -0.0901(3) 0.3214(2) 0.0278(2) 0.0531(9) Uani 1 1 d .
N63 N -0.1555(5) 0.2467(3) 0.0373(3) 0.0882(15) Uani 1 1 d .
C11 C -0.1571(3) 0.1261(2) -0.2131(2) 0.0363(8) Uani 1 1 d .
C12 C -0.1773(3) 0.0195(3) -0.1958(3) 0.0435(9) Uani 1 1 d .
C13 C -0.1336(4) -0.0002(3) -0.1106(3) 0.0589(11) Uani 1 1 d .
H13A H -0.0900 0.0544 -0.0638 0.093(18) Uiso 1 1 d R
C14 C -0.1545(5) -0.0999(4) -0.0938(4) 0.0780(15) Uani 1 1 d .
H14A H -0.1235 -0.1124 -0.0365 0.098(19) Uiso 1 1 d R
C15 C -0.2196(5) -0.1809(4) -0.1623(4) 0.0755(15) Uani 1 1 d .
H15A H -0.2334 -0.2481 -0.1509 0.11(2) Uiso 1 1 d R
C16 C -0.2653(4) -0.1628(3) -0.2477(3) 0.0614(12) Uani 1 1 d .
C17 C -0.2444(4) -0.0622(3) -0.2644(3) 0.0536(10) Uani 1 1 d .
H17A H -0.2749 -0.0497 -0.3218 0.070(15) Uiso 1 1 d R
C18 C -0.3403(6) -0.2461(4) -0.3216(5) 0.101(2) Uani 1 1 d .
H18A H -0.3687 -0.2289 -0.3774 0.10(2) Uiso 1 1 d R
C21 C -0.3098(4) 0.2104(3) -0.6462(2) 0.0417(8) Uani 1 1 d .
C22 C -0.3897(4) 0.1328(3) -0.7227(3) 0.0477(9) Uani 1 1 d .
C23 C -0.4267(4) 0.0285(3) -0.7168(3) 0.0612(11) Uani 1 1 d .
H23A H -0.3979 0.0070 -0.6632 0.10(2) Uiso 1 1 d R
C24 C -0.5047(5) -0.0426(4) -0.7895(3) 0.0715(13) Uani 1 1 d .
H24A H -0.5264 -0.1122 -0.7851 0.095(18) Uiso 1 1 d R
C25 C -0.5494(4) -0.0118(4) -0.8687(3) 0.0659(13) Uani 1 1 d .
H25A H -0.6033 -0.0595 -0.9170 0.086(16) Uiso 1 1 d R
C26 C -0.5139(4) 0.0914(4) -0.8757(3) 0.0611(11) Uani 1 1 d .
C27 C -0.4342(4) 0.1628(3) -0.8036(3) 0.0556(10) Uani 1 1 d .
H27A H -0.4097 0.2317 -0.8094 0.064(13) Uiso 1 1 d R
C28 C -0.5660(5) 0.1268(5) -0.9591(3) 0.0823(16) Uani 1 1 d .
H28A H -0.6180 0.0771 -1.0069 0.089(17) Uiso 1 1 d R
C31 C -0.0390(3) 0.6543(2) -0.3009(2) 0.0336(7) Uani 1 1 d .
C32 C -0.0075(3) 0.7621(3) -0.3155(2) 0.0391(8) Uani 1 1 d .
C33 C -0.0485(5) 0.7884(3) -0.3983(3) 0.0589(12) Uani 1 1 d .
H33A H -0.0967 0.7374 -0.4465 0.072(14) Uiso 1 1 d R
C34 C -0.0191(6) 0.8904(3) -0.4109(3) 0.0778(16) Uani 1 1 d .
H34A H -0.0467 0.9072 -0.4671 0.12(2) Uiso 1 1 d R
C35 C 0.0514(5) 0.9659(3) -0.3406(3) 0.0661(13) Uani 1 1 d .
H35A H 0.0715 1.0342 -0.3487 0.092(17) Uiso 1 1 d R
C36 C 0.0931(4) 0.9412(3) -0.2573(3) 0.0536(10) Uani 1 1 d .
C37 C 0.0637(4) 0.8391(3) -0.2449(3) 0.0478(9) Uani 1 1 d .
H37A H 0.0915 0.8228 -0.1886 0.068(14) Uiso 1 1 d R
C38 C 0.1663(6) 1.0209(4) -0.1805(4) 0.0911(19) Uani 1 1 d .
H38A H 0.1892 0.9994 -0.1257 0.098(19) Uiso 1 1 d R
C41 C -0.8985(3) 0.4125(3) -0.4054(2) 0.0389(8) Uani 1 1 d .
H41A H -0.9314 0.4643 -0.4259 0.047(11) Uiso 1 1 d R
C42 C -0.7787(3) 0.4155(3) -0.4087(2) 0.0381(8) Uani 1 1 d .
H42A H -0.7320 0.4693 -0.4299 0.058(12) Uiso 1 1 d R
C43 C -0.7278(3) 0.3387(2) -0.3805(2) 0.0337(7) Uani 1 1 d .
C44 C -0.8013(3) 0.2622(3) -0.3472(3) 0.0451(9) Uani 1 1 d .
H44A H -0.7707 0.2092 -0.3267 0.041(10) Uiso 1 1 d R
C45 C -0.9198(3) 0.2641(3) -0.3458(3) 0.0452(9) Uani 1 1 d .
H45A H -0.9677 0.2123 -0.3233 0.067(13) Uiso 1 1 d R
C46 C -0.5996(3) 0.3385(3) -0.3830(2) 0.0353(7) Uani 1 1 d .
C47 C -0.5110(4) 0.4293(3) -0.3742(3) 0.0509(10) Uani 1 1 d .
H47A H -0.5321 0.4920 -0.3687 0.073(14) Uiso 1 1 d R
C48 C -0.3924(3) 0.4272(3) -0.3743(3) 0.0508(10) Uani 1 1 d .
H48A H -0.3342 0.4896 -0.3679 0.047(11) Uiso 1 1 d R
C49 C -0.4418(3) 0.2523(3) -0.3936(3) 0.0530(10) Uani 1 1 d .
H49A H -0.4189 0.1904 -0.4012 0.067(13) Uiso 1 1 d R
C51 C -0.7768(4) 0.5223(3) -0.1507(3) 0.0550(11) Uani 1 1 d .
H51A H -0.8066 0.5766 -0.1690 0.058(12) Uiso 1 1 d R
C52 C -0.6578(4) 0.5230(3) -0.1525(3) 0.0574(12) Uani 1 1 d .
H52A H -0.6091 0.5772 -0.1720 0.083(16) Uiso 1 1 d R
C53 C -0.6093(3) 0.4439(3) -0.1270(2) 0.0349(7) Uani 1 1 d .
C54 C -0.6891(3) 0.3650(3) -0.1015(3) 0.0465(9) Uani 1 1 d .
H54A H -0.6629 0.3081 -0.0858 0.060(12) Uiso 1 1 d R
C55 C -0.8070(3) 0.3703(3) -0.1001(3) 0.0478(9) Uani 1 1 d .
H55A H -0.8582 0.3168 -0.0817 0.083(16) Uiso 1 1 d R
C56 C -0.4802(3) 0.4433(3) -0.1264(2) 0.0340(7) Uani 1 1 d .
C57 C -0.3929(4) 0.5305(3) -0.1307(3) 0.0545(11) Uani 1 1 d .
H57A H -0.4149 0.5921 -0.1350 0.078(15) Uiso 1 1 d R
C58 C -0.2740(4) 0.5274(3) -0.1276(3) 0.0526(11) Uani 1 1 d .
H58A H -0.2174 0.5881 -0.1294 0.047(11) Uiso 1 1 d R
C59 C -0.3181(4) 0.3587(3) -0.1196(3) 0.0555(11) Uani 1 1 d .
H59A H -0.2935 0.2982 -0.1158 0.083(16) Uiso 1 1 d R
C410 C -0.5623(4) 0.2473(3) -0.3942(3) 0.0513(10) Uani 1 1 d .
H41B H -0.6193 0.1838 -0.4028 0.067(13) Uiso 1 1 d R
C510 C -0.4390(4) 0.3555(3) -0.1215(3) 0.0551(11) Uani 1 1 d .
H51B H -0.4938 0.2934 -0.1203 0.065(13) Uiso 1 1 d R
O1W O -0.3262(10) 0.0098(4) -0.4826(4) 0.302(6) Uani 1 1 d D
H1WB H -0.3992 -0.0098 -0.5202 0.453 Uiso 1 1 d RD
H1WA H -0.2582 0.0102 -0.5122 0.453 Uiso 1 1 d RD
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
N61 Zn1 N51 95.01(11) . 1_655
N61 Zn1 N61 78.85(11) . 2_565
N51 Zn1 N61 93.54(11) 1_655 2_565
N61 Zn1 N32 171.37(10) . .
N51 Zn1 N32 89.57(11) 1_655 .
N61 Zn1 N32 93.58(10) 2_565 .
N61 Zn1 N52 91.12(10) . .
N51 Zn1 N52 170.94(10) 1_655 .
N61 Zn1 N52 94.20(10) 2_565 .
N32 Zn1 N52 85.24(10) . .
N61 Zn1 N13 93.37(10) . .
N51 Zn1 N13 86.88(10) 1_655 .
N61 Zn1 N13 172.22(10) 2_565 .
N32 Zn1 N13 94.19(10) . .
N52 Zn1 N13 86.09(10) . .
N61 Zn1 Zn1 39.69(7) . 2_565
N51 Zn1 Zn1 95.53(8) 1_655 2_565
N61 Zn1 Zn1 39.17(7) 2_565 2_565
N32 Zn1 Zn1 132.62(7) . 2_565
N52 Zn1 Zn1 93.45(7) . 2_565
N13 Zn1 Zn1 133.05(7) . 2_565
N23 Zn2 N33 124.57(12) . .
N23 Zn2 N12 127.03(12) . .
N33 Zn2 N12 108.40(11) . .
N23 Zn2 N42 87.85(12) . .
N33 Zn2 N42 91.89(11) . .
N12 Zn2 N42 90.97(11) . .
N23 Zn2 N41 92.37(11) . 1_655
N33 Zn2 N41 88.54(10) . 1_655
N12 Zn2 N41 88.36(11) . 1_655
N42 Zn2 N41 179.29(10) . 1_655
C11 N11 N12 103.7(3) . .
N13 N12 N11 110.3(3) . .
N13 N12 Zn2 124.3(2) . .
N11 N12 Zn2 123.4(2) . .
N12 N13 N14 108.7(3) . .
N12 N13 Zn1 130.2(2) . .
N14 N13 Zn1 120.0(2) . .
C11 N14 N13 104.9(3) . .
C21 N21 N22 105.1(3) . .
N23 N22 N21 108.3(3) . .
N22 N23 N24 110.8(3) . .
N22 N23 Zn2 117.0(2) . .
N24 N23 Zn2 130.6(2) . .
C21 N24 N23 104.1(3) . .
C31 N31 N32 105.1(3) . .
N33 N32 N31 108.9(3) . .
N33 N32 Zn1 134.6(2) . .
N31 N32 Zn1 116.5(2) . .
N32 N33 N34 110.1(3) . .
N32 N33 Zn2 123.9(2) . .
N34 N33 Zn2 125.7(2) . .
C31 N34 N33 103.7(3) . .
C41 N41 C45 117.0(3) . .
C41 N41 Zn2 118.7(2) . 1_455
C45 N41 Zn2 124.3(2) . 1_455
C49 N42 C48 116.5(3) . .
C49 N42 Zn2 120.9(2) . .
C48 N42 Zn2 122.6(2) . .
C51 N51 C55 116.2(3) . .
C51 N51 Zn1 123.2(2) . 1_455
C55 N51 Zn1 120.5(2) . 1_455
C58 N52 C59 115.6(3) . .
C58 N52 Zn1 119.9(2) . .
C59 N52 Zn1 124.4(2) . .
N62 N61 Zn1 123.1(2) . .
N62 N61 Zn1 126.8(2) . 2_565
Zn1 N61 Zn1 101.15(11) . 2_565
N63 N62 N61 178.0(5) . .
N14 C11 N11 112.4(3) . .
N14 C11 C12 123.7(3) . .
N11 C11 C12 123.9(3) . .
C13 C12 C17 119.2(4) . .
C13 C12 C11 120.8(4) . .
C17 C12 C11 119.9(4) . .
C14 C13 C12 120.9(5) . .
C14 C13 H13A 119.4 . .
C12 C13 H13A 119.7 . .
C15 C14 C13 119.8(5) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.2 . .
C14 C15 C16 120.3(4) . .
C14 C15 H15A 119.7 . .
C16 C15 H15A 120.1 . .
C15 C16 C17 119.9(4) . .
C15 C16 C18 122.2(5) . .
C17 C16 C18 117.8(5) . .
C12 C17 C16 120.0(4) . .
C12 C17 H17A 119.9 . .
C16 C17 H17A 120.1 . .
O11 C18 C16 124.0(7) . .
O11 C18 H18A 117.8 . .
C16 C18 H18A 118.2 . .
N24 C21 N21 111.8(3) . .
N24 C21 C22 124.7(3) . .
N21 C21 C22 123.5(4) . .
C27 C22 C23 117.9(4) . .
C27 C22 C21 119.9(4) . .
C23 C22 C21 122.1(4) . .
C24 C23 C22 120.9(5) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 119.1 . .
C25 C24 C23 120.6(5) . .
C25 C24 H24A 119.6 . .
C23 C24 H24A 119.8 . .
C24 C25 C26 119.2(4) . .
C24 C25 H25A 120.5 . .
C26 C25 H25A 120.2 . .
C25 C26 C27 120.4(4) . .
C25 C26 C28 119.9(5) . .
C27 C26 C28 119.6(5) . .
C26 C27 C22 120.9(4) . .
C26 C27 H27A 119.7 . .
C22 C27 H27A 119.4 . .
O21 C28 C26 124.3(5) . .
O21 C28 H28A 117.8 . .
C26 C28 H28A 117.9 . .
N31 C31 N34 112.2(3) . .
N31 C31 C32 122.6(3) . .
N34 C31 C32 125.2(3) . .
C37 C32 C33 118.8(3) . .
C37 C32 C31 119.5(3) . .
C33 C32 C31 121.6(3) . .
C32 C33 C34 121.1(4) . .
C32 C33 H33A 119.8 . .
C34 C33 H33A 119.1 . .
C35 C34 C33 119.6(4) . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.4 . .
C34 C35 C36 120.2(4) . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 119.8 . .
C35 C36 C37 120.1(4) . .
C35 C36 C38 121.2(4) . .
C37 C36 C38 118.7(4) . .
C32 C37 C36 120.2(4) . .
C32 C37 H37A 119.9 . .
C36 C37 H37A 119.9 . .
O31 C38 C36 125.1(5) . .
O31 C38 H38A 117.9 . .
C36 C38 H38A 116.9 . .
N41 C41 C42 122.9(3) . .
N41 C41 H41A 118.5 . .
C42 C41 H41A 118.6 . .
C41 C42 C43 120.0(3) . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 119.9 . .
C42 C43 C44 117.1(3) . .
C42 C43 C46 121.9(3) . .
C44 C43 C46 121.0(3) . .
C45 C44 C43 119.8(3) . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.2 . .
N41 C45 C44 123.2(3) . .
N41 C45 H45A 118.1 . .
C44 C45 H45A 118.6 . .
C47 C46 C410 116.6(3) . .
C47 C46 C43 121.2(3) . .
C410 C46 C43 122.1(3) . .
C48 C47 C46 120.1(3) . .
C48 C47 H47A 120.1 . .
C46 C47 H47A 119.8 . .
N42 C48 C47 123.5(3) . .
N42 C48 H48A 118.1 . .
C47 C48 H48A 118.4 . .
N42 C49 C410 123.8(4) . .
N42 C49 H49A 118.2 . .
C410 C49 H49A 117.9 . .
N51 C51 C52 123.3(4) . .
N51 C51 H51A 118.1 . .
C52 C51 H51A 118.6 . .
C51 C52 C53 121.0(4) . .
C51 C52 H52A 119.6 . .
C53 C52 H52A 119.4 . .
C52 C53 C54 115.6(3) . .
C52 C53 C56 122.4(3) . .
C54 C53 C56 122.0(3) . .
C55 C54 C53 120.2(3) . .
C55 C54 H54A 120.1 . .
C53 C54 H54A 119.8 . .
N51 C55 C54 123.7(3) . .
N51 C55 H55A 118.0 . .
C54 C55 H55A 118.3 . .
C57 C56 C510 115.3(3) . .
C57 C56 C53 122.3(3) . .
C510 C56 C53 122.4(3) . .
C58 C57 C56 120.5(3) . .
C58 C57 H57A 119.8 . .
C56 C57 H57A 119.7 . .
N52 C58 C57 124.2(4) . .
N52 C58 H58A 117.7 . .
C57 C58 H58A 118.1 . .
N52 C59 C510 123.9(4) . .
N52 C59 H59A 118.0 . .
C510 C59 H59A 118.1 . .
C49 C410 C46 119.4(4) . .
C49 C410 H41B 120.6 . .
C46 C410 H41B 120.0 . .
C59 C510 C56 120.5(4) . .
C59 C510 H51B 119.8 . .
C56 C510 H51B 119.7 . .
H1WB O1W H1WA 114.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N61 2.150(3) .
Zn1 N51 2.173(3) 1_655
Zn1 N61 2.174(3) 2_565
Zn1 N32 2.216(3) .
Zn1 N52 2.216(3) .
Zn1 N13 2.267(3) .
Zn1 Zn1 3.3398(8) 2_565
Zn2 N23 2.014(3) .
Zn2 N33 2.037(3) .
Zn2 N12 2.047(3) .
Zn2 N42 2.205(3) .
Zn2 N41 2.209(3) 1_655
O11 C18 1.202(6) .
O21 C28 1.213(7) .
O31 C38 1.210(6) .
N11 C11 1.334(4) .
N11 N12 1.341(4) .
N12 N13 1.321(4) .
N13 N14 1.338(4) .
N14 C11 1.331(4) .
N21 C21 1.335(5) .
N21 N22 1.344(5) .
N22 N23 1.310(4) .
N23 N24 1.337(4) .
N24 C21 1.330(5) .
N31 C31 1.328(4) .
N31 N32 1.333(4) .
N32 N33 1.320(4) .
N33 N34 1.339(4) .
N34 C31 1.337(4) .
N41 C41 1.340(4) .
N41 C45 1.343(4) .
N41 Zn2 2.209(3) 1_455
N42 C49 1.332(5) .
N42 C48 1.332(4) .
N51 C51 1.330(5) .
N51 C55 1.334(4) .
N51 Zn1 2.173(3) 1_455
N52 C58 1.324(4) .
N52 C59 1.329(5) .
N61 N62 1.212(4) .
N61 Zn1 2.174(3) 2_565
N62 N63 1.156(5) .
C11 C12 1.472(4) .
C12 C13 1.383(6) .
C12 C17 1.383(6) .
C13 C14 1.379(6) .
C13 H13A 0.9296 .
C14 C15 1.373(7) .
C14 H14A 0.9304 .
C15 C16 1.382(7) .
C15 H15A 0.9300 .
C16 C17 1.392(5) .
C16 C18 1.463(7) .
C17 H17A 0.9303 .
C18 H18A 0.9296 .
C21 C22 1.465(5) .
C22 C27 1.389(6) .
C22 C23 1.396(6) .
C23 C24 1.383(6) .
C23 H23A 0.9297 .
C24 C25 1.373(7) .
C24 H24A 0.9307 .
C25 C26 1.384(7) .
C25 H25A 0.9301 .
C26 C27 1.386(6) .
C26 C28 1.486(7) .
C27 H27A 0.9297 .
C28 H28A 0.9304 .
C31 C32 1.474(4) .
C32 C37 1.379(5) .
C32 C33 1.380(5) .
C33 C34 1.388(6) .
C33 H33A 0.9290 .
C34 C35 1.364(7) .
C34 H34A 0.9303 .
C35 C36 1.379(6) .
C35 H35A 0.9288 .
C36 C37 1.390(5) .
C36 C38 1.459(6) .
C37 H37A 0.9292 .
C38 H38A 0.9299 .
C41 C42 1.377(5) .
C41 H41A 0.9300 .
C42 C43 1.380(5) .
C42 H42A 0.9303 .
C43 C44 1.390(5) .
C43 C46 1.479(5) .
C44 C45 1.370(5) .
C44 H44A 0.9311 .
C45 H45A 0.9295 .
C46 C47 1.377(5) .
C46 C410 1.394(5) .
C47 C48 1.369(5) .
C47 H47A 0.9304 .
C48 H48A 0.9298 .
C49 C410 1.368(5) .
C49 H49A 0.9316 .
C51 C52 1.370(5) .
C51 H51A 0.9307 .
C52 C53 1.380(5) .
C52 H52A 0.9308 .
C53 C54 1.384(5) .
C53 C56 1.483(5) .
C54 C55 1.376(5) .
C54 H54A 0.9307 .
C55 H55A 0.9298 .
C56 C57 1.379(5) .
C56 C510 1.380(5) .
C57 C58 1.368(5) .
C57 H57A 0.9301 .
C58 H58A 0.9298 .
C59 C510 1.373(5) .
C59 H59A 0.9291 .
C410 H41B 0.9298 .
C510 H51B 0.9313 .
O1W H1WB 0.8856 .
O1W H1WA 0.9681 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C11 N11 N12 N13 0.9(3) . .
C11 N11 N12 Zn2 165.4(2) . .
N23 Zn2 N12 N13 160.6(2) . .
N33 Zn2 N12 N13 -19.1(3) . .
N42 Zn2 N12 N13 -111.4(3) . .
N41 Zn2 N12 N13 68.9(3) 1_655 .
N23 Zn2 N12 N11 -1.8(3) . .
N33 Zn2 N12 N11 178.6(2) . .
N42 Zn2 N12 N11 86.3(3) . .
N41 Zn2 N12 N11 -93.5(3) 1_655 .
N11 N12 N13 N14 -0.5(4) . .
Zn2 N12 N13 N14 -164.9(2) . .
N11 N12 N13 Zn1 -168.1(2) . .
Zn2 N12 N13 Zn1 27.5(4) . .
N61 Zn1 N13 N12 156.0(3) . .
N51 Zn1 N13 N12 -109.2(3) 1_655 .
N61 Zn1 N13 N12 157.5(7) 2_565 .
N32 Zn1 N13 N12 -19.8(3) . .
N52 Zn1 N13 N12 65.1(3) . .
Zn1 Zn1 N13 N12 156.2(2) 2_565 .
N61 Zn1 N13 N14 -10.4(3) . .
N51 Zn1 N13 N14 84.4(2) 1_655 .
N61 Zn1 N13 N14 -8.9(9) 2_565 .
N32 Zn1 N13 N14 173.7(2) . .
N52 Zn1 N13 N14 -101.3(2) . .
Zn1 Zn1 N13 N14 -10.3(3) 2_565 .
N12 N13 N14 C11 -0.1(4) . .
Zn1 N13 N14 C11 168.9(2) . .
C21 N21 N22 N23 0.4(5) . .
N21 N22 N23 N24 -0.1(5) . .
N21 N22 N23 Zn2 -167.0(3) . .
N33 Zn2 N23 N22 3.0(3) . .
N12 Zn2 N23 N22 -176.6(3) . .
N42 Zn2 N23 N22 93.9(3) . .
N41 Zn2 N23 N22 -86.8(3) 1_655 .
N33 Zn2 N23 N24 -160.8(3) . .
N12 Zn2 N23 N24 19.6(4) . .
N42 Zn2 N23 N24 -70.0(3) . .
N41 Zn2 N23 N24 109.3(3) 1_655 .
N22 N23 N24 C21 -0.2(4) . .
Zn2 N23 N24 C21 164.4(3) . .
C31 N31 N32 N33 -0.6(4) . .
C31 N31 N32 Zn1 -178.5(2) . .
N61 Zn1 N32 N33 -141.7(6) . .
N51 Zn1 N32 N33 96.1(3) 1_655 .
N61 Zn1 N32 N33 -170.4(3) 2_565 .
N52 Zn1 N32 N33 -76.5(3) . .
N13 Zn1 N32 N33 9.3(3) . .
Zn1 Zn1 N32 N33 -166.8(2) 2_565 .
N61 Zn1 N32 N31 35.5(8) . .
N51 Zn1 N32 N31 -86.6(2) 1_655 .
N61 Zn1 N32 N31 6.9(2) 2_565 .
N52 Zn1 N32 N31 100.8(2) . .
N13 Zn1 N32 N31 -173.5(2) . .
Zn1 Zn1 N32 N31 10.5(3) 2_565 .
N31 N32 N33 N34 -0.1(4) . .
Zn1 N32 N33 N34 177.3(2) . .
N31 N32 N33 Zn2 174.5(2) . .
Zn1 N32 N33 Zn2 -8.1(4) . .
N23 Zn2 N33 N32 -170.9(2) . .
N12 Zn2 N33 N32 8.8(3) . .
N42 Zn2 N33 N32 100.4(3) . .
N41 Zn2 N33 N32 -79.0(3) 1_655 .
N23 Zn2 N33 N34 2.8(3) . .
N12 Zn2 N33 N34 -177.5(2) . .
N42 Zn2 N33 N34 -85.9(3) . .
N41 Zn2 N33 N34 94.7(3) 1_655 .
N32 N33 N34 C31 0.7(3) . .
Zn2 N33 N34 C31 -173.7(2) . .
N23 Zn2 N42 C49 72.8(3) . .
N33 Zn2 N42 C49 -162.7(3) . .
N12 Zn2 N42 C49 -54.2(3) . .
N41 Zn2 N42 C49 -35(9) 1_655 .
N23 Zn2 N42 C48 -106.8(3) . .
N33 Zn2 N42 C48 17.7(3) . .
N12 Zn2 N42 C48 126.2(3) . .
N41 Zn2 N42 C48 145(9) 1_655 .
N61 Zn1 N52 C58 119.8(3) . .
N51 Zn1 N52 C58 -107.6(6) 1_655 .
N61 Zn1 N52 C58 40.9(3) 2_565 .
N32 Zn1 N52 C58 -52.4(3) . .
N13 Zn1 N52 C58 -146.9(3) . .
Zn1 Zn1 N52 C58 80.1(3) 2_565 .
N61 Zn1 N52 C59 -56.6(3) . .
N51 Zn1 N52 C59 76.0(7) 1_655 .
N61 Zn1 N52 C59 -135.5(3) 2_565 .
N32 Zn1 N52 C59 131.3(3) . .
N13 Zn1 N52 C59 36.7(3) . .
Zn1 Zn1 N52 C59 -96.2(3) 2_565 .
N51 Zn1 N61 N62 -118.2(3) 1_655 .
N61 Zn1 N61 N62 149.1(4) 2_565 .
N32 Zn1 N61 N62 120.0(7) . .
N52 Zn1 N61 N62 55.1(3) . .
N13 Zn1 N61 N62 -31.1(3) . .
Zn1 Zn1 N61 N62 149.1(4) 2_565 .
N51 Zn1 N61 Zn1 92.63(12) 1_655 2_565
N61 Zn1 N61 Zn1 0.0 2_565 2_565
N32 Zn1 N61 Zn1 -29.2(8) . 2_565
N52 Zn1 N61 Zn1 -94.06(12) . 2_565
N13 Zn1 N61 Zn1 179.79(11) . 2_565
Zn1 N61 N62 N63 -63(12) . .
Zn1 N61 N62 N63 78(12) 2_565 .
N13 N14 C11 N11 0.7(4) . .
N13 N14 C11 C12 -179.1(3) . .
N12 N11 C11 N14 -1.0(4) . .
N12 N11 C11 C12 178.8(3) . .
N14 C11 C12 C13 1.7(6) . .
N11 C11 C12 C13 -178.1(4) . .
N14 C11 C12 C17 179.4(3) . .
N11 C11 C12 C17 -0.4(5) . .
C17 C12 C13 C14 1.0(7) . .
C11 C12 C13 C14 178.7(4) . .
C12 C13 C14 C15 0.0(8) . .
C13 C14 C15 C16 -0.7(8) . .
C14 C15 C16 C17 0.6(8) . .
C14 C15 C16 C18 -176.9(5) . .
C13 C12 C17 C16 -1.1(6) . .
C11 C12 C17 C16 -178.9(4) . .
C15 C16 C17 C12 0.4(7) . .
C18 C16 C17 C12 178.0(4) . .
C15 C16 C18 O11 -1.6(10) . .
C17 C16 C18 O11 -179.2(6) . .
N23 N24 C21 N21 0.5(4) . .
N23 N24 C21 C22 -176.8(3) . .
N22 N21 C21 N24 -0.5(5) . .
N22 N21 C21 C22 176.8(4) . .
N24 C21 C22 C27 166.7(4) . .
N21 C21 C22 C27 -10.3(6) . .
N24 C21 C22 C23 -11.4(6) . .
N21 C21 C22 C23 171.6(4) . .
C27 C22 C23 C24 0.3(7) . .
C21 C22 C23 C24 178.4(4) . .
C22 C23 C24 C25 -1.2(8) . .
C23 C24 C25 C26 1.0(8) . .
C24 C25 C26 C27 0.0(7) . .
C24 C25 C26 C28 -177.1(5) . .
C25 C26 C27 C22 -0.9(7) . .
C28 C26 C27 C22 176.2(4) . .
C23 C22 C27 C26 0.8(6) . .
C21 C22 C27 C26 -177.4(4) . .
C25 C26 C28 O21 176.3(5) . .
C27 C26 C28 O21 -0.8(8) . .
N32 N31 C31 N34 1.1(4) . .
N32 N31 C31 C32 -179.4(3) . .
N33 N34 C31 N31 -1.1(4) . .
N33 N34 C31 C32 179.4(3) . .
N31 C31 C32 C37 9.0(5) . .
N34 C31 C32 C37 -171.6(3) . .
N31 C31 C32 C33 -170.5(4) . .
N34 C31 C32 C33 9.0(6) . .
C37 C32 C33 C34 -0.1(7) . .
C31 C32 C33 C34 179.4(4) . .
C32 C33 C34 C35 0.1(8) . .
C33 C34 C35 C36 -0.1(9) . .
C34 C35 C36 C37 0.3(8) . .
C34 C35 C36 C38 -178.6(5) . .
C33 C32 C37 C36 0.2(6) . .
C31 C32 C37 C36 -179.3(4) . .
C35 C36 C37 C32 -0.3(7) . .
C38 C36 C37 C32 178.6(4) . .
C35 C36 C38 O31 0.0(10) . .
C37 C36 C38 O31 -178.9(6) . .
C45 N41 C41 C42 1.0(5) . .
Zn2 N41 C41 C42 -177.5(3) 1_455 .
N41 C41 C42 C43 0.3(6) . .
C41 C42 C43 C44 -1.7(5) . .
C41 C42 C43 C46 179.8(3) . .
C42 C43 C44 C45 1.6(6) . .
C46 C43 C44 C45 -179.8(4) . .
C41 N41 C45 C44 -1.0(6) . .
Zn2 N41 C45 C44 177.4(3) 1_455 .
C43 C44 C45 N41 -0.3(6) . .
C42 C43 C46 C47 29.0(5) . .
C44 C43 C46 C47 -149.5(4) . .
C42 C43 C46 C410 -151.2(4) . .
C44 C43 C46 C410 30.3(5) . .
C410 C46 C47 C48 -1.6(6) . .
C43 C46 C47 C48 178.2(4) . .
C49 N42 C48 C47 1.9(6) . .
Zn2 N42 C48 C47 -178.5(3) . .
C46 C47 C48 N42 -0.1(7) . .
C48 N42 C49 C410 -1.9(6) . .
Zn2 N42 C49 C410 178.4(3) . .
C55 N51 C51 C52 -2.8(6) . .
Zn1 N51 C51 C52 175.8(4) 1_455 .
N51 C51 C52 C53 1.5(7) . .
C51 C52 C53 C54 1.0(6) . .
C51 C52 C53 C56 -178.7(4) . .
C52 C53 C54 C55 -1.9(6) . .
C56 C53 C54 C55 177.8(4) . .
C51 N51 C55 C54 1.8(6) . .
Zn1 N51 C55 C54 -176.9(3) 1_455 .
C53 C54 C55 N51 0.6(7) . .
C52 C53 C56 C57 15.2(6) . .
C54 C53 C56 C57 -164.5(4) . .
C52 C53 C56 C510 -164.9(4) . .
C54 C53 C56 C510 15.5(6) . .
C510 C56 C57 C58 -1.7(6) . .
C53 C56 C57 C58 178.3(4) . .
C59 N52 C58 C57 -0.6(6) . .
Zn1 N52 C58 C57 -177.2(4) . .
C56 C57 C58 N52 1.6(7) . .
C58 N52 C59 C510 -0.1(6) . .
Zn1 N52 C59 C510 176.4(3) . .
N42 C49 C410 C46 0.2(7) . .
C47 C46 C410 C49 1.5(6) . .
C43 C46 C410 C49 -178.3(4) . .
N52 C59 C510 C56 -0.2(7) . .
C57 C56 C510 C59 1.1(6) . .
C53 C56 C510 C59 -178.9(4) . .
