#------------------------------------------------------------------------------
#$Date: 2015-12-19 09:37:33 +0200 (Sat, 19 Dec 2015) $
#$Revision: 171628 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223572.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_7223572
loop_
_publ_author_name
'Han, Shan-Shan'
'Shi, Lu-Lu'
'Li, Ke'
'Zhao, Shan'
'Li, Bao-Long'
'Wu, Bing'
_publ_section_title
;
 Syntheses, structures and luminescence of a series of coordination
 polymers constructed with 4-substituted 1,2,4-triazole and biscarboxylate
 co-ligands
;
_journal_issue                   129
_journal_name_full               'RSC Adv.'
_journal_page_first              107166
_journal_paper_doi               10.1039/C5RA19936K
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C29 H34 N6 O7 Zn'
_chemical_formula_weight         643.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
;
2015-08-25 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                94.855(6)
_cell_angle_beta                 102.944(6)
_cell_angle_gamma                107.147(4)
_cell_formula_units_Z            2
_cell_length_a                   9.135(3)
_cell_length_b                   10.723(4)
_cell_length_c                   16.636(6)
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1497.6(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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 14.63
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13032
_diffrn_reflns_theta_full        26.60
_diffrn_reflns_theta_max         26.60
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6144
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0771
_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)+(0.0570P)²+2.2800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                4346
_reflns_number_total             6144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra19936k2.cif
_cod_data_source_block           zn-btpm-adc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7223572
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 0.26536(7) 0.32523(6) 0.22841(3) 0.04180(19) Uani 1 1 d .
O1 O 0.2329(4) 0.5144(4) 0.3127(2) 0.0657(11) Uani 1 1 d .
O2 O 0.0753(4) 0.3853(4) 0.1976(2) 0.0497(9) Uani 1 1 d .
O3 O -0.4796(4) 0.3844(4) 0.2774(3) 0.0703(12) Uani 1 1 d .
O4 O -0.5735(4) 0.4740(4) 0.1750(3) 0.0754(12) Uani 1 1 d .
O5 O -0.0502(6) 0.3168(4) 0.0254(2) 0.0767(13) Uani 1 1 d D
H1W H -0.017(7) 0.351(6) 0.0797(14) 0.092 Uiso 1 1 d D
H2W H -0.121(6) 0.357(6) 0.006(3) 0.092 Uiso 1 1 d D
O6 O 0.2450(6) 0.5324(5) 0.0347(3) 0.0881(14) Uani 1 1 d D
H3W H 0.163(5) 0.459(5) 0.027(4) 0.106 Uiso 1 1 d D
H4W H 0.315(6) 0.526(6) 0.080(3) 0.110 Uiso 1 1 d D
O7 O 0.7104(13) 0.3992(13) 0.4403(9) 0.062(4) Uani 0.30 1 d P
O8 O 0.5696(18) 0.5035(12) 0.5371(7) 0.076(5) Uani 0.30 1 d P
O9 O 0.715(2) 0.450(2) 0.5083(10) 0.070(7) Uani 0.20 1 d P
O10 O 1.003(2) 0.3838(16) 0.4614(9) 0.046(4) Uani 0.20 1 d P
N1 N 0.2284(5) 0.2217(4) 0.3235(2) 0.0439(10) Uani 1 1 d .
N2 N 0.0790(5) 0.1657(5) 0.3338(3) 0.0582(12) Uani 1 1 d .
N3 N 0.2562(5) 0.1351(4) 0.4371(2) 0.0432(10) Uani 1 1 d .
N4 N 0.2335(5) 0.1859(4) 1.1264(2) 0.0446(10) Uani 1 1 d .
N5 N 0.1494(5) 0.0513(4) 1.1171(2) 0.0457(10) Uani 1 1 d .
N6 N 0.2679(5) 0.0867(4) 1.0153(2) 0.0400(9) Uani 1 1 d .
C1 C 0.5189(7) -0.0266(6) 0.7411(3) 0.0544(14) Uani 1 1 d .
H1A H 0.4972 -0.1215 0.7308 0.065 Uiso 1 1 calc R
H1B H 0.6332 0.0151 0.7577 0.065 Uiso 1 1 calc R
C2 C 0.4507(6) 0.0176(5) 0.6604(3) 0.0446(12) Uani 1 1 d .
C3 C 0.3327(7) -0.0737(6) 0.5977(3) 0.0545(14) Uani 1 1 d .
H3A H 0.2940 -0.1611 0.6053 0.065 Uiso 1 1 calc R
C4 C 0.2722(7) -0.0351(5) 0.5238(3) 0.0539(13) Uani 1 1 d .
H4A H 0.1952 -0.0973 0.4810 0.065 Uiso 1 1 calc R
C5 C 0.3247(6) 0.0941(5) 0.5130(3) 0.0420(11) Uani 1 1 d .
C6 C 0.4421(6) 0.1860(5) 0.5744(3) 0.0510(13) Uani 1 1 d .
H6A H 0.4792 0.2735 0.5667 0.061 Uiso 1 1 calc R
C7 C 0.5052(6) 0.1467(6) 0.6481(3) 0.0512(13) Uani 1 1 d .
H7A H 0.5853 0.2085 0.6898 0.061 Uiso 1 1 calc R
C8 C 0.4508(6) 0.0076(5) 0.8124(3) 0.0416(11) Uani 1 1 d .
C9 C 0.3022(6) -0.0695(5) 0.8167(3) 0.0486(12) Uani 1 1 d .
H9A H 0.2436 -0.1414 0.7748 0.058 Uiso 1 1 calc R
C10 C 0.2390(6) -0.0422(5) 0.8814(3) 0.0482(12) Uani 1 1 d .
H10A H 0.1379 -0.0936 0.8824 0.058 Uiso 1 1 calc R
C11 C 0.3279(6) 0.0623(5) 0.9447(3) 0.0382(11) Uani 1 1 d .
C12 C 0.4750(6) 0.1417(5) 0.9418(3) 0.0437(11) Uani 1 1 d .
H12A H 0.5339 0.2129 0.9841 0.052 Uiso 1 1 calc R
C13 C 0.5346(6) 0.1143(5) 0.8749(3) 0.0444(12) Uani 1 1 d .
H13A H 0.6329 0.1691 0.8723 0.053 Uiso 1 1 calc R
C14 C 0.0994(6) 0.1142(6) 0.4017(3) 0.0589(15) Uani 1 1 d .
H14A H 0.0174 0.0687 0.4234 0.071 Uiso 1 1 calc R
C15 C 0.3309(6) 0.2034(5) 0.3857(3) 0.0447(12) Uani 1 1 d .
H15A H 0.4404 0.2334 0.3935 0.054 Uiso 1 1 calc R
C16 C 0.3018(6) 0.2025(5) 1.0646(3) 0.0460(12) Uani 1 1 d .
H16A H 0.3648 0.2833 1.0562 0.055 Uiso 1 1 calc R
C17 C 0.1715(6) -0.0047(5) 1.0499(3) 0.0433(11) Uani 1 1 d .
H17A H 0.1277 -0.0945 1.0284 0.052 Uiso 1 1 calc R
C18 C -0.0031(5) 0.5640(5) 0.2517(3) 0.0387(11) Uani 1 1 d .
C19 C -0.1745(5) 0.4715(5) 0.2400(3) 0.0395(11) Uani 1 1 d .
H19A H -0.1797 0.4245 0.2871 0.047 Uiso 1 1 calc R
H19B H -0.2056 0.4069 0.1897 0.047 Uiso 1 1 calc R
C20 C 0.0418(6) 0.6660(6) 0.3307(3) 0.0540(13) Uani 1 1 d .
H20A H 0.1501 0.7237 0.3398 0.065 Uiso 1 1 calc R
H20B H 0.0356 0.6212 0.3787 0.065 Uiso 1 1 calc R
C21 C -0.2894(6) 0.5534(5) 0.2332(3) 0.0448(12) Uani 1 1 d .
C22 C -0.2374(6) 0.6570(6) 0.3122(3) 0.0570(14) Uani 1 1 d .
H22A H -0.3099 0.7079 0.3085 0.068 Uiso 1 1 calc R
H22B H -0.2407 0.6131 0.3607 0.068 Uiso 1 1 calc R
C23 C -0.0709(7) 0.7485(6) 0.3218(4) 0.0603(15) Uani 1 1 d .
H23A H -0.0396 0.8144 0.3724 0.072 Uiso 1 1 calc R
C24 C 0.0019(6) 0.6365(5) 0.1757(3) 0.0525(13) Uani 1 1 d .
H24A H 0.1090 0.6948 0.1820 0.063 Uiso 1 1 calc R
H24B H -0.0278 0.5725 0.1252 0.063 Uiso 1 1 calc R
C25 C -0.1125(7) 0.7173(6) 0.1684(4) 0.0581(15) Uani 1 1 d .
H25A H -0.1088 0.7626 0.1198 0.070 Uiso 1 1 calc R
C26 C -0.0640(8) 0.8187(6) 0.2466(5) 0.080(2) Uani 1 1 d .
H26A H -0.1348 0.8711 0.2419 0.096 Uiso 1 1 calc R
H26B H 0.0430 0.8777 0.2535 0.096 Uiso 1 1 calc R
C27 C -0.2800(6) 0.6253(6) 0.1577(3) 0.0568(14) Uani 1 1 d .
H27A H -0.3113 0.5610 0.1072 0.068 Uiso 1 1 calc R
H27B H -0.3529 0.6760 0.1520 0.068 Uiso 1 1 calc R
C28 C 0.1097(6) 0.4834(5) 0.2551(3) 0.0425(11) Uani 1 1 d .
C29 C -0.4559(6) 0.4639(6) 0.2283(3) 0.0544(14) Uani 1 1 d .
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
O2 Zn1 N1 104.19(14) . .
O2 Zn1 N4 103.44(15) . 1_554
N1 Zn1 N4 105.85(16) . 1_554
O2 Zn1 O3 146.26(17) . 1_655
N1 Zn1 O3 91.94(15) . 1_655
N4 Zn1 O3 100.21(16) 1_554 1_655
O2 Zn1 O4 97.71(14) . 1_655
N1 Zn1 O4 149.73(16) . 1_655
N4 Zn1 O4 88.77(16) 1_554 1_655
O3 Zn1 O4 58.95(15) 1_655 1_655
C28 O2 Zn1 101.8(3) . .
C29 O3 Zn1 92.7(3) . 1_455
C29 O4 Zn1 89.1(4) . 1_455
H1W O5 H2W 102(3) . .
H3W O6 H4W 104(3) . .
O8 O8 O9 113.7(14) 2_666 .
O7 O9 O8 127.0(13) . .
C15 N1 N2 108.2(4) . .
C15 N1 Zn1 129.7(3) . .
N2 N1 Zn1 122.0(3) . .
C14 N2 N1 105.8(4) . .
C15 N3 C14 104.2(4) . .
C15 N3 C5 128.4(4) . .
C14 N3 C5 127.4(4) . .
C16 N4 N5 107.4(4) . .
C16 N4 Zn1 127.4(4) . 1_556
N5 N4 Zn1 124.8(3) . 1_556
C17 N5 N4 106.0(4) . .
C16 N6 C17 105.1(4) . .
C16 N6 C11 127.5(4) . .
C17 N6 C11 127.4(4) . .
C8 C1 C2 112.9(4) . .
C8 C1 H1A 109.0 . .
C2 C1 H1A 109.0 . .
C8 C1 H1B 109.0 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
C7 C2 C3 119.0(5) . .
C7 C2 C1 121.4(5) . .
C3 C2 C1 119.6(5) . .
C4 C3 C2 120.0(5) . .
C4 C3 H3A 120.0 . .
C2 C3 H3A 120.0 . .
C5 C4 C3 120.4(5) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C6 120.4(5) . .
C4 C5 N3 120.2(5) . .
C6 C5 N3 119.4(5) . .
C5 C6 C7 119.2(5) . .
C5 C6 H6A 120.4 . .
C7 C6 H6A 120.4 . .
C2 C7 C6 120.9(5) . .
C2 C7 H7A 119.6 . .
C6 C7 H7A 119.6 . .
C13 C8 C9 117.9(4) . .
C13 C8 C1 121.6(5) . .
C9 C8 C1 120.5(5) . .
C10 C9 C8 121.7(5) . .
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
C11 C10 C9 119.1(5) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C12 C11 C10 120.7(4) . .
C12 C11 N6 119.6(4) . .
C10 C11 N6 119.7(4) . .
C11 C12 C13 119.2(5) . .
C11 C12 H12A 120.4 . .
C13 C12 H12A 120.4 . .
C8 C13 C12 121.4(5) . .
C8 C13 H13A 119.3 . .
C12 C13 H13A 119.3 . .
N2 C14 N3 111.5(4) . .
N2 C14 H14A 124.3 . .
N3 C14 H14A 124.3 . .
N1 C15 N3 110.4(4) . .
N1 C15 H15A 124.8 . .
N3 C15 H15A 124.8 . .
N4 C16 N6 110.7(5) . .
N4 C16 H16A 124.7 . .
N6 C16 H16A 124.7 . .
N5 C17 N6 110.9(5) . .
N5 C17 H17A 124.5 . .
N6 C17 H17A 124.5 . .
C28 C18 C20 112.5(4) . .
C28 C18 C24 108.0(4) . .
C20 C18 C24 109.0(4) . .
C28 C18 C19 110.1(4) . .
C20 C18 C19 108.5(4) . .
C24 C18 C19 108.6(4) . .
C18 C19 C21 109.9(4) . .
C18 C19 H19A 109.7 . .
C21 C19 H19A 109.7 . .
C18 C19 H19B 109.7 . .
C21 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C18 C20 C23 110.1(4) . .
C18 C20 H20A 109.6 . .
C23 C20 H20A 109.6 . .
C18 C20 H20B 109.6 . .
C23 C20 H20B 109.6 . .
H20A C20 H20B 108.2 . .
C29 C21 C22 107.3(4) . .
C29 C21 C27 113.2(4) . .
C22 C21 C27 108.5(4) . .
C29 C21 C19 109.9(4) . .
C22 C21 C19 109.3(4) . .
C27 C21 C19 108.5(4) . .
C23 C22 C21 110.2(4) . .
C23 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
C23 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C22 C23 C26 110.3(5) . .
C22 C23 C20 108.4(5) . .
C26 C23 C20 110.5(5) . .
C22 C23 H23A 109.2 . .
C26 C23 H23A 109.2 . .
C20 C23 H23A 109.2 . .
C25 C24 C18 110.1(4) . .
C25 C24 H24A 109.6 . .
C18 C24 H24A 109.6 . .
C25 C24 H24B 109.6 . .
C18 C24 H24B 109.6 . .
H24A C24 H24B 108.2 . .
C26 C25 C27 109.7(5) . .
C26 C25 C24 109.5(5) . .
C27 C25 C24 109.4(4) . .
C26 C25 H25A 109.4 . .
C27 C25 H25A 109.4 . .
C24 C25 H25A 109.4 . .
C25 C26 C23 109.4(5) . .
C25 C26 H26A 109.8 . .
C23 C26 H26A 109.8 . .
C25 C26 H26B 109.8 . .
C23 C26 H26B 109.8 . .
H26A C26 H26B 108.2 . .
C25 C27 C21 110.5(4) . .
C25 C27 H27A 109.6 . .
C21 C27 H27A 109.6 . .
C25 C27 H27B 109.6 . .
C21 C27 H27B 109.6 . .
H27A C27 H27B 108.1 . .
O1 C28 O2 121.3(4) . .
O1 C28 C18 120.0(5) . .
O2 C28 C18 118.7(4) . .
O3 C29 O4 119.2(5) . .
O3 C29 C21 121.1(5) . .
O4 C29 C21 119.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.002(3) .
Zn1 N1 2.040(4) .
Zn1 N4 2.071(4) 1_554
Zn1 O3 2.164(4) 1_655
Zn1 O4 2.223(5) 1_655
O1 C28 1.240(6) .
O2 C28 1.273(6) .
O3 C29 1.235(7) .
O3 Zn1 2.164(4) 1_455
O4 C29 1.268(6) .
O4 Zn1 2.223(5) 1_455
O5 H1W 0.893(19) .
O5 H2W 0.899(19) .
O6 H3W 0.89(2) .
O6 H4W 0.89(2) .
O7 O9 1.20(2) .
O8 O8 1.54(2) 2_666
O8 O9 1.74(3) .
N1 C15 1.303(6) .
N1 N2 1.376(5) .
N2 C14 1.298(6) .
N3 C15 1.343(6) .
N3 C14 1.364(6) .
N3 C5 1.443(6) .
N4 C16 1.316(6) .
N4 N5 1.398(6) .
N4 Zn1 2.071(4) 1_556
N5 C17 1.309(6) .
N6 C16 1.340(6) .
N6 C17 1.371(6) .
N6 C11 1.439(5) .
C1 C8 1.523(6) .
C1 C2 1.524(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C7 1.376(7) .
C2 C3 1.381(7) .
C3 C4 1.380(7) .
C3 H3A 0.9300 .
C4 C5 1.367(7) .
C4 H4A 0.9300 .
C5 C6 1.371(7) .
C6 C7 1.389(7) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C13 1.380(7) .
C8 C9 1.386(7) .
C9 C10 1.380(6) .
C9 H9A 0.9300 .
C10 C11 1.379(7) .
C10 H10A 0.9300 .
C11 C12 1.377(7) .
C12 C13 1.389(6) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C14 H14A 0.9300 .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 H17A 0.9300 .
C18 C28 1.523(6) .
C18 C20 1.531(7) .
C18 C24 1.541(6) .
C18 C19 1.545(6) .
C19 C21 1.546(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C23 1.534(7) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C29 1.521(7) .
C21 C22 1.532(7) .
C21 C27 1.534(7) .
C22 C23 1.512(8) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C26 1.517(8) .
C23 H23A 0.9800 .
C24 C25 1.534(7) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.513(8) .
C25 C27 1.518(8) .
C25 H25A 0.9800 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1W O2 0.893(19) 1.91(2) 2.783(5) 165(5) .
O5 H2W O6 0.899(19) 1.93(2) 2.820(6) 171(6) 2_565
O6 H3W O5 0.89(2) 2.08(3) 2.953(7) 166(7) .
O6 H4W O4 0.89(2) 1.90(3) 2.779(6) 167(6) 1_655
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
N1 Zn1 O2 C28 78.6(3) .
N4 Zn1 O2 C28 -170.9(3) 1_554
O3 Zn1 O2 C28 -37.6(4) 1_655
O4 Zn1 O2 C28 -80.3(3) 1_655
C29 Zn1 O2 C28 -64.4(3) 1_655
O8 O8 O9 O7 -7(3) 2_666
O2 Zn1 N1 C15 -151.3(4) .
N4 Zn1 N1 C15 99.9(5) 1_554
O3 Zn1 N1 C15 -1.3(5) 1_655
O4 Zn1 N1 C15 -16.3(6) 1_655
C29 Zn1 N1 C15 -6.8(5) 1_655
C28 Zn1 N1 C15 -122.9(4) .
O2 Zn1 N1 N2 23.4(4) .
N4 Zn1 N1 N2 -85.4(4) 1_554
O3 Zn1 N1 N2 173.4(4) 1_655
O4 Zn1 N1 N2 158.4(4) 1_655
C29 Zn1 N1 N2 167.8(4) 1_655
C28 Zn1 N1 N2 51.8(4) .
C15 N1 N2 C14 -1.1(6) .
Zn1 N1 N2 C14 -176.8(4) .
C16 N4 N5 C17 -0.4(5) .
Zn1 N4 N5 C17 -173.1(3) 1_556
C8 C1 C2 C7 79.9(6) .
C8 C1 C2 C3 -100.6(6) .
C7 C2 C3 C4 0.6(8) .
C1 C2 C3 C4 -178.8(5) .
C2 C3 C4 C5 -2.1(8) .
C3 C4 C5 C6 2.3(8) .
C3 C4 C5 N3 -177.3(5) .
C15 N3 C5 C4 -128.2(6) .
C14 N3 C5 C4 52.7(7) .
C15 N3 C5 C6 52.2(7) .
C14 N3 C5 C6 -126.9(6) .
C4 C5 C6 C7 -1.1(8) .
N3 C5 C6 C7 178.5(4) .
C3 C2 C7 C6 0.6(8) .
C1 C2 C7 C6 -180.0(4) .
C5 C6 C7 C2 -0.4(8) .
C2 C1 C8 C13 -101.7(6) .
C2 C1 C8 C9 79.0(6) .
C13 C8 C9 C10 -0.6(7) .
C1 C8 C9 C10 178.8(4) .
C8 C9 C10 C11 -1.8(7) .
C9 C10 C11 C12 2.5(7) .
C9 C10 C11 N6 -176.0(4) .
C16 N6 C11 C12 28.3(6) .
C17 N6 C11 C12 -147.4(5) .
C16 N6 C11 C10 -153.2(5) .
C17 N6 C11 C10 31.2(7) .
C10 C11 C12 C13 -1.0(7) .
N6 C11 C12 C13 177.5(4) .
C9 C8 C13 C12 2.2(7) .
C1 C8 C13 C12 -177.1(4) .
C11 C12 C13 C8 -1.4(7) .
N1 N2 C14 N3 0.7(6) .
C15 N3 C14 N2 -0.1(6) .
C5 N3 C14 N2 179.2(5) .
N2 N1 C15 N3 1.1(6) .
Zn1 N1 C15 N3 176.3(3) .
C14 N3 C15 N1 -0.6(6) .
C5 N3 C15 N1 -179.9(5) .
N5 N4 C16 N6 -0.2(5) .
Zn1 N4 C16 N6 172.3(3) 1_556
C17 N6 C16 N4 0.7(5) .
C11 N6 C16 N4 -175.8(4) .
N4 N5 C17 N6 0.8(5) .
C16 N6 C17 N5 -0.9(5) .
C11 N6 C17 N5 175.5(4) .
C28 C18 C19 C21 -177.9(4) .
C20 C18 C19 C21 58.5(5) .
C24 C18 C19 C21 -59.8(5) .
C28 C18 C20 C23 177.3(4) .
C24 C18 C20 C23 57.4(5) .
C19 C18 C20 C23 -60.6(5) .
C18 C19 C21 C29 -175.7(4) .
C18 C19 C21 C22 -58.2(5) .
C18 C19 C21 C27 60.0(5) .
C29 C21 C22 C23 179.1(5) .
C27 C21 C22 C23 -58.2(5) .
C19 C21 C22 C23 60.0(6) .
C21 C22 C23 C26 59.7(6) .
C21 C22 C23 C20 -61.4(6) .
C18 C20 C23 C22 62.1(6) .
C18 C20 C23 C26 -58.8(6) .
C28 C18 C24 C25 178.9(4) .
C20 C18 C24 C25 -58.5(5) .
C19 C18 C24 C25 59.5(5) .
C18 C24 C25 C26 60.4(6) .
C18 C24 C25 C27 -59.9(6) .
C27 C25 C26 C23 59.6(6) .
C24 C25 C26 C23 -60.5(6) .
C22 C23 C26 C25 -59.9(6) .
C20 C23 C26 C25 60.0(6) .
C26 C25 C27 C21 -59.8(6) .
C24 C25 C27 C21 60.3(6) .
C29 C21 C27 C25 177.5(4) .
C22 C21 C27 C25 58.5(5) .
C19 C21 C27 C25 -60.2(6) .
Zn1 O2 C28 O1 -2.9(5) .
Zn1 O2 C28 C18 176.5(3) .
C20 C18 C28 O1 -8.5(6) .
C24 C18 C28 O1 111.9(5) .
C19 C18 C28 O1 -129.7(5) .
C20 C18 C28 O2 172.1(4) .
C24 C18 C28 O2 -67.5(5) .
C19 C18 C28 O2 50.9(5) .
C20 C18 C28 Zn1 -175.3(13) .
C24 C18 C28 Zn1 -54.9(16) .
C19 C18 C28 Zn1 63.5(16) .
O2 Zn1 C28 O1 177.4(5) .
N1 Zn1 C28 O1 70.6(3) .
N4 Zn1 C28 O1 -170.7(3) 1_554
O3 Zn1 C28 O1 -25.9(3) 1_655
O4 Zn1 C28 O1 -80.5(3) 1_655
C29 Zn1 C28 O1 -54.7(3) 1_655
N1 Zn1 C28 O2 -106.7(3) .
N4 Zn1 C28 O2 11.9(4) 1_554
O3 Zn1 C28 O2 156.7(3) 1_655
O4 Zn1 C28 O2 102.2(3) 1_655
C29 Zn1 C28 O2 127.9(3) 1_655
O2 Zn1 C28 C18 -14.6(14) .
N1 Zn1 C28 C18 -121.4(15) .
N4 Zn1 C28 C18 -2.7(16) 1_554
O3 Zn1 C28 C18 142.1(15) 1_655
O4 Zn1 C28 C18 87.6(15) 1_655
C29 Zn1 C28 C18 113.3(15) 1_655
Zn1 O3 C29 O4 -2.0(5) 1_455
Zn1 O3 C29 C21 175.5(4) 1_455
Zn1 O4 C29 O3 2.0(5) 1_455
Zn1 O4 C29 C21 -175.6(4) 1_455
C22 C21 C29 O3 -71.3(6) .
C27 C21 C29 O3 169.0(5) .
C19 C21 C29 O3 47.5(6) .
C22 C21 C29 O4 106.2(5) .
C27 C21 C29 O4 -13.5(7) .
C19 C21 C29 O4 -135.0(5) .
