#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:16:31 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179658 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/11/4511153.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_4511153
loop_
_publ_author_name
'Liu, Xun-Gao'
'Wang, Li-Yan'
'Zhu, Xia'
'Li, Bao-Long'
'Zhang, Yong'
_publ_section_title
;
 Structural Versatility of Eight Zinc(II) Coordination Polymers
 Constructed with a Long Flexible Ligand 1,4-Bis(1,2,4-triazol-1-yl)butane
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3997
_journal_paper_doi               10.1021/cg900134f
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C42 H58 N18 O20 Zn3'
_chemical_formula_weight         1331.17
_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                97.849(3)
_cell_angle_beta                 106.200(4)
_cell_angle_gamma                101.286(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5864(18)
_cell_length_b                   10.2309(18)
_cell_length_c                   14.952(3)
_cell_measurement_reflns_used    4423
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0631
_cell_volume                     1352.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_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      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13259
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.8377
_exptl_absorpt_correction_T_min  0.6230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0610
_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)+(0.0609P)²+2.6251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                3794
_reflns_number_total             4919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900134f_si_002.cif
_cod_data_source_block           {[Zn(btb)(H2O)4][Zn(btb)(btc)]2(H2O)4}n_(6)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511153
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 0.32234(6) 0.17245(5) 0.33591(4) 0.03063(19) Uani 1 1 d .
Zn2 Zn 1.0000 0.0000 1.0000 0.0284(2) Uani 1 2 d S
O1 O 0.2201(4) 0.2862(3) 0.2537(2) 0.0347(8) Uani 1 1 d .
O2 O 0.3809(5) 0.4476(4) 0.3705(3) 0.0706(15) Uani 1 1 d .
O3 O 0.3747(4) 0.9276(4) 0.3730(3) 0.0474(10) Uani 1 1 d .
O4 O 0.1973(4) 0.9870(3) 0.2700(2) 0.0332(8) Uani 1 1 d .
O5 O -0.2161(4) 0.6005(4) 0.0258(3) 0.0449(10) Uani 1 1 d .
O6 O -0.2482(4) 0.4052(4) 0.0751(3) 0.0502(11) Uani 1 1 d .
O7 O 0.9254(5) -0.2133(4) 0.9544(3) 0.0379(9) Uani 1 1 d .
H1W H 0.885(7) -0.249(7) 0.901(5) 0.05(2) Uiso 1 1 d .
H2W H 0.881(8) -0.260(7) 0.976(5) 0.06(2) Uiso 1 1 d .
O8 O 0.9466(5) -0.0022(4) 1.1287(3) 0.0346(9) Uani 1 1 d .
H3W H 0.898(6) 0.054(6) 1.138(4) 0.034(16) Uiso 1 1 d .
H4W H 1.001(8) -0.007(7) 1.170(5) 0.06(2) Uiso 1 1 d .
O9 O 0.7809(5) 0.1819(5) 1.1646(3) 0.0453(10) Uani 1 1 d .
H5W H 0.701(8) 0.150(7) 1.156(5) 0.05(2) Uiso 1 1 d .
H6W H 0.761(8) 0.248(8) 1.139(5) 0.08(3) Uiso 1 1 d .
O10 O -0.4825(7) 0.5838(6) -0.1248(4) 0.0689(15) Uani 1 1 d .
H7W H -0.434(11) 0.558(10) -0.089(7) 0.10(4) Uiso 1 1 d .
H8W H -0.577(11) 0.568(9) -0.112(6) 0.11(3) Uiso 1 1 d .
N1 N 0.2640(7) 0.2548(7) 0.6007(3) 0.0610(17) Uani 1 1 d .
N2 N 0.1617(9) 0.1402(8) 0.5694(6) 0.092(2) Uani 1 1 d .
N3 N 0.2771(5) 0.1942(5) 0.4612(3) 0.0406(11) Uani 1 1 d .
N4 N 0.5817(5) 0.0969(5) 0.9055(3) 0.0395(11) Uani 1 1 d .
N5 N 0.5306(5) -0.0406(5) 0.8817(4) 0.0462(12) Uani 1 1 d .
N6 N 0.7810(4) 0.0185(4) 0.9398(3) 0.0318(9) Uani 1 1 d .
N7 N 0.7784(5) 0.2984(5) 0.3834(3) 0.0447(12) Uani 1 1 d .
N8 N 0.7798(5) 0.2093(6) 0.4420(4) 0.0615(15) Uani 1 1 d .
N9 N 0.5453(5) 0.2103(4) 0.3645(3) 0.0366(10) Uani 1 1 d .
C1 C 0.2890(13) 0.3412(10) 0.6956(6) 0.104(3) Uani 1 1 d .
H1A H 0.2112 0.3903 0.6914 0.125 Uiso 1 1 calc R
H1B H 0.3850 0.4072 0.7151 0.125 Uiso 1 1 calc R
C2 C 0.2864(8) 0.2507(8) 0.7694(5) 0.068(2) Uani 1 1 d .
H2A H 0.2883 0.3048 0.8284 0.082 Uiso 1 1 calc R
H2B H 0.1944 0.1792 0.7465 0.082 Uiso 1 1 calc R
C3 C 0.4150(9) 0.1897(10) 0.7870(5) 0.083(3) Uani 1 1 d .
H3A H 0.4931 0.2427 0.7678 0.100 Uiso 1 1 calc R
H3B H 0.3848 0.0983 0.7487 0.100 Uiso 1 1 calc R
C4 C 0.4766(7) 0.1836(7) 0.8904(5) 0.0562(17) Uani 1 1 d .
H4A H 0.5270 0.2748 0.9270 0.067 Uiso 1 1 calc R
H4B H 0.3943 0.1490 0.9134 0.067 Uiso 1 1 calc R
C5 C 0.1778(9) 0.1062(8) 0.4864(5) 0.071(2) Uani 1 1 d .
H5A H 0.1225 0.0238 0.4458 0.085 Uiso 1 1 calc R
C6 C 0.3352(7) 0.2940(7) 0.5367(4) 0.0563(17) Uani 1 1 d .
H6A H 0.4081 0.3734 0.5450 0.068 Uiso 1 1 calc R
C7 C 0.6536(6) -0.0826(6) 0.9036(4) 0.0428(14) Uani 1 1 d .
H7A H 0.6538 -0.1743 0.8951 0.051 Uiso 1 1 calc R
C8 C 0.7300(6) 0.1290(5) 0.9391(4) 0.0365(12) Uani 1 1 d .
H8A H 0.7899 0.2175 0.9593 0.044 Uiso 1 1 calc R
C9 C 1.0280(6) 0.4483(7) 0.4737(4) 0.0560(17) Uani 1 1 d .
H9A H 1.0487 0.3809 0.5120 0.067 Uiso 1 1 calc R
H9B H 1.1218 0.4934 0.4663 0.067 Uiso 1 1 calc R
C10 C 0.9199(7) 0.3755(7) 0.3759(5) 0.0639(19) Uani 1 1 d .
H10A H 0.8994 0.4418 0.3366 0.077 Uiso 1 1 calc R
H10B H 0.9657 0.3138 0.3455 0.077 Uiso 1 1 calc R
C11 C 0.6393(6) 0.1592(6) 0.4281(4) 0.0525(16) Uani 1 1 d .
H11A H 0.6054 0.0932 0.4594 0.063 Uiso 1 1 calc R
C12 C 0.6383(6) 0.2970(6) 0.3373(4) 0.0454(14) Uani 1 1 d .
H12A H 0.6097 0.3493 0.2924 0.054 Uiso 1 1 calc R
C13 C 0.1916(5) 0.5138(5) 0.2589(3) 0.0302(11) Uani 1 1 d .
C14 C 0.2544(5) 0.6523(5) 0.2962(3) 0.0299(11) Uani 1 1 d .
H14A H 0.3452 0.6800 0.3451 0.036 Uiso 1 1 calc R
C15 C 0.1841(5) 0.7491(4) 0.2618(3) 0.0269(10) Uani 1 1 d .
C16 C 0.0487(5) 0.7069(5) 0.1880(3) 0.0278(11) Uani 1 1 d .
H16A H 0.0028 0.7715 0.1624 0.033 Uiso 1 1 calc R
C17 C -0.0186(5) 0.5686(5) 0.1520(3) 0.0266(10) Uani 1 1 d .
C18 C 0.0541(5) 0.4736(5) 0.1879(3) 0.0282(11) Uani 1 1 d .
H18A H 0.0100 0.3814 0.1639 0.034 Uiso 1 1 calc R
C19 C 0.2720(6) 0.4114(5) 0.2984(4) 0.0346(12) Uani 1 1 d .
C20 C 0.2581(6) 0.8963(5) 0.3051(3) 0.0297(11) Uani 1 1 d .
C21 C -0.1729(6) 0.5209(5) 0.0775(4) 0.0340(12) 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
O4 Zn1 O1 100.95(13) 1_545 .
O4 Zn1 N9 119.14(16) 1_545 .
O1 Zn1 N9 115.67(16) . .
O4 Zn1 N3 101.95(17) 1_545 .
O1 Zn1 N3 109.81(16) . .
N9 Zn1 N3 108.27(18) . .
N6 Zn2 N6 180.000(1) 2_757 .
N6 Zn2 O7 89.96(16) 2_757 2_757
N6 Zn2 O7 90.04(16) . 2_757
N6 Zn2 O7 90.04(16) 2_757 .
N6 Zn2 O7 89.96(16) . .
O7 Zn2 O7 180.000(1) 2_757 .
N6 Zn2 O8 93.75(17) 2_757 .
N6 Zn2 O8 86.25(17) . .
O7 Zn2 O8 86.69(18) 2_757 .
O7 Zn2 O8 93.32(18) . .
N6 Zn2 O8 86.25(17) 2_757 2_757
N6 Zn2 O8 93.75(17) . 2_757
O7 Zn2 O8 93.31(18) 2_757 2_757
O7 Zn2 O8 86.68(18) . 2_757
O8 Zn2 O8 180.000(1) . 2_757
C19 O1 Zn1 107.5(3) . .
C20 O4 Zn1 110.4(3) . 1_565
Zn2 O7 H1W 122(5) . .
Zn2 O7 H2W 126(5) . .
H1W O7 H2W 98(7) . .
Zn2 O8 H3W 112(4) . .
Zn2 O8 H4W 120(6) . .
H3W O8 H4W 115(7) . .
H5W O9 H6W 92(7) . .
H7W O10 H8W 105(9) . .
N2 N1 C6 115.0(6) . .
N2 N1 C1 121.1(7) . .
C6 N1 C1 123.7(7) . .
N1 N2 C5 99.0(7) . .
C6 N3 C5 103.3(6) . .
C6 N3 Zn1 129.8(5) . .
C5 N3 Zn1 126.9(4) . .
C8 N4 N5 109.3(4) . .
C8 N4 C4 130.5(5) . .
N5 N4 C4 120.2(5) . .
C7 N5 N4 102.9(4) . .
C8 N6 C7 102.6(4) . .
C8 N6 Zn2 129.1(3) . .
C7 N6 Zn2 127.7(3) . .
C12 N7 N8 109.7(4) . .
C12 N7 C10 130.0(5) . .
N8 N7 C10 120.2(5) . .
C11 N8 N7 103.1(5) . .
C12 N9 C11 102.7(5) . .
C12 N9 Zn1 131.2(4) . .
C11 N9 Zn1 125.8(4) . .
N1 C1 C2 109.6(7) . .
N1 C1 H1A 109.7 . .
C2 C1 H1A 109.7 . .
N1 C1 H1B 109.7 . .
C2 C1 H1B 109.7 . .
H1A C1 H1B 108.2 . .
C3 C2 C1 111.1(7) . .
C3 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
C3 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C2 C3 C4 111.8(6) . .
C2 C3 H3A 109.3 . .
C4 C3 H3A 109.3 . .
C2 C3 H3B 109.3 . .
C4 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
N4 C4 C3 112.2(5) . .
N4 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
N4 C4 H4B 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N2 C5 N3 117.8(7) . .
N2 C5 H5A 121.1 . .
N3 C5 H5A 121.1 . .
N3 C6 N1 104.8(6) . .
N3 C6 H6A 127.6 . .
N1 C6 H6A 127.6 . .
N5 C7 N6 114.5(5) . .
N5 C7 H7A 122.7 . .
N6 C7 H7A 122.7 . .
N6 C8 N4 110.7(5) . .
N6 C8 H8A 124.7 . .
N4 C8 H8A 124.7 . .
C9 C9 C10 114.4(7) 2_766 .
C9 C9 H9A 108.7 2_766 .
C10 C9 H9A 108.7 . .
C9 C9 H9B 108.7 2_766 .
C10 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
N7 C10 C9 111.0(5) . .
N7 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
N7 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
N8 C11 N9 114.7(5) . .
N8 C11 H11A 122.7 . .
N9 C11 H11A 122.7 . .
N9 C12 N7 109.8(5) . .
N9 C12 H12A 125.1 . .
N7 C12 H12A 125.1 . .
C18 C13 C14 118.9(4) . .
C18 C13 C19 121.6(4) . .
C14 C13 C19 119.5(4) . .
C15 C14 C13 121.2(4) . .
C15 C14 H14A 119.4 . .
C13 C14 H14A 119.4 . .
C14 C15 C16 119.1(4) . .
C14 C15 C20 118.4(4) . .
C16 C15 C20 122.5(4) . .
C15 C16 C17 120.6(4) . .
C15 C16 H16A 119.7 . .
C17 C16 H16A 119.7 . .
C18 C17 C16 119.1(4) . .
C18 C17 C21 119.7(4) . .
C16 C17 C21 121.2(4) . .
C17 C18 C13 121.1(4) . .
C17 C18 H18A 119.5 . .
C13 C18 H18A 119.5 . .
O2 C19 O1 122.5(4) . .
O2 C19 C13 120.3(4) . .
O1 C19 C13 117.2(4) . .
O3 C20 O4 121.6(4) . .
O3 C20 C15 119.8(4) . .
O4 C20 C15 118.6(4) . .
O5 C21 O6 125.2(5) . .
O5 C21 C17 118.2(4) . .
O6 C21 C17 116.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 1.987(3) 1_545
Zn1 O1 1.997(3) .
Zn1 N9 2.006(4) .
Zn1 N3 2.031(5) .
Zn2 N6 2.097(4) 2_757
Zn2 N6 2.097(4) .
Zn2 O7 2.109(4) 2_757
Zn2 O7 2.109(4) .
Zn2 O8 2.127(4) .
Zn2 O8 2.127(4) 2_757
O1 C19 1.291(6) .
O2 C19 1.225(6) .
O3 C20 1.233(6) .
O4 C20 1.285(6) .
O4 Zn1 1.987(3) 1_565
O5 C21 1.247(6) .
O6 C21 1.250(6) .
O7 H1W 0.79(7) .
O7 H2W 0.74(7) .
O8 H3W 0.83(6) .
O8 H4W 0.70(7) .
O9 H5W 0.74(7) .
O9 H6W 0.84(8) .
O10 H7W 0.72(9) .
O10 H8W 0.97(10) .
N1 N2 1.303(9) .
N1 C6 1.380(9) .
N1 C1 1.495(10) .
N2 C5 1.303(9) .
N3 C6 1.319(7) .
N3 C5 1.348(9) .
N4 C8 1.325(6) .
N4 N5 1.357(6) .
N4 C4 1.460(7) .
N5 C7 1.305(7) .
N6 C8 1.318(6) .
N6 C7 1.356(6) .
N7 C12 1.323(7) .
N7 N8 1.348(7) .
N7 C10 1.471(7) .
N8 C11 1.290(7) .
N9 C12 1.318(7) .
N9 C11 1.354(7) .
C1 C2 1.536(11) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 C3 1.464(9) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.508(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5A 0.9300 .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 H8A 0.9300 .
C9 C9 1.502(13) 2_766
C9 C10 1.524(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.386(7) .
C13 C14 1.395(6) .
C13 C19 1.508(6) .
C14 C15 1.380(6) .
C14 H14A 0.9300 .
C15 C16 1.393(6) .
C15 C20 1.500(6) .
C16 C17 1.396(6) .
C16 H16A 0.9300 .
C17 C18 1.384(6) .
C17 C21 1.522(7) .
C18 H18A 0.9300 .
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
O7 H1W O1 0.79(7) 2.19(7) 2.953(6) 164(6) 2_656
O7 H2W O5 0.74(7) 1.90(7) 2.638(6) 171(8) 1_646
O8 H3W O9 0.83(6) 1.95(6) 2.781(6) 176(5) .
O8 H4W O4 0.70(7) 2.07(7) 2.753(6) 165(8) 1_646
O9 H5W N5 0.74(7) 2.16(7) 2.892(7) 173(7) 2_657
O9 H6W O6 0.84(8) 1.99(8) 2.822(6) 169(7) 1_656
O10 H7W O5 0.72(9) 2.22(10) 2.853(7) 147(10) .
O10 H8W O6 0.97(10) 1.96(10) 2.896(8) 163(8) 2_465
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
O4 Zn1 O1 C19 167.8(3) 1_545
N9 Zn1 O1 C19 -62.1(4) .
N3 Zn1 O1 C19 60.8(4) .
C6 N1 N2 C5 3.4(8) .
C1 N1 N2 C5 177.8(7) .
O4 Zn1 N3 C6 175.3(5) 1_545
O1 Zn1 N3 C6 -78.3(5) .
N9 Zn1 N3 C6 48.9(5) .
O4 Zn1 N3 C5 -4.5(6) 1_545
O1 Zn1 N3 C5 102.0(5) .
N9 Zn1 N3 C5 -130.9(5) .
C8 N4 N5 C7 0.4(6) .
C4 N4 N5 C7 179.2(5) .
N6 Zn2 N6 C8 -135(100) 2_757
O7 Zn2 N6 C8 -1.0(5) 2_757
O7 Zn2 N6 C8 179.0(5) .
O8 Zn2 N6 C8 85.7(4) .
O8 Zn2 N6 C8 -94.3(4) 2_757
N6 Zn2 N6 C7 55(100) 2_757
O7 Zn2 N6 C7 -170.8(5) 2_757
O7 Zn2 N6 C7 9.2(5) .
O8 Zn2 N6 C7 -84.1(4) .
O8 Zn2 N6 C7 95.9(4) 2_757
C12 N7 N8 C11 -0.3(7) .
C10 N7 N8 C11 -178.1(6) .
O4 Zn1 N9 C12 119.5(5) 1_545
O1 Zn1 N9 C12 -1.1(6) .
N3 Zn1 N9 C12 -124.8(5) .
O4 Zn1 N9 C11 -68.7(5) 1_545
O1 Zn1 N9 C11 170.7(5) .
N3 Zn1 N9 C11 47.0(5) .
N2 N1 C1 C2 43.4(10) .
C6 N1 C1 C2 -142.7(7) .
N1 C1 C2 C3 67.2(10) .
C1 C2 C3 C4 141.9(7) .
C8 N4 C4 C3 103.3(8) .
N5 N4 C4 C3 -75.2(8) .
C2 C3 C4 N4 167.3(7) .
N1 N2 C5 N3 -3.3(9) .
C6 N3 C5 N2 2.1(9) .
Zn1 N3 C5 N2 -178.1(5) .
C5 N3 C6 N1 0.2(6) .
Zn1 N3 C6 N1 -179.6(3) .
N2 N1 C6 N3 -2.4(7) .
C1 N1 C6 N3 -176.7(6) .
N4 N5 C7 N6 -0.1(7) .
C8 N6 C7 N5 -0.2(7) .
Zn2 N6 C7 N5 171.7(4) .
C7 N6 C8 N4 0.5(6) .
Zn2 N6 C8 N4 -171.3(3) .
N5 N4 C8 N6 -0.6(6) .
C4 N4 C8 N6 -179.2(5) .
C12 N7 C10 C9 130.0(7) .
N8 N7 C10 C9 -52.7(8) .
C9 C9 C10 N7 -61.7(10) 2_766
N7 N8 C11 N9 -0.4(8) .
C12 N9 C11 N8 0.9(8) .
Zn1 N9 C11 N8 -172.8(5) .
C11 N9 C12 N7 -1.1(6) .
Zn1 N9 C12 N7 172.1(4) .
N8 N7 C12 N9 0.9(7) .
C10 N7 C12 N9 178.4(6) .
C18 C13 C14 C15 -1.8(7) .
C19 C13 C14 C15 180.0(5) .
C13 C14 C15 C16 -0.6(7) .
C13 C14 C15 C20 -179.8(5) .
C14 C15 C16 C17 2.9(7) .
C20 C15 C16 C17 -177.8(4) .
C15 C16 C17 C18 -2.8(7) .
C15 C16 C17 C21 174.6(5) .
C16 C17 C18 C13 0.4(7) .
C21 C17 C18 C13 -177.0(5) .
C14 C13 C18 C17 1.9(7) .
C19 C13 C18 C17 -179.9(5) .
Zn1 O1 C19 O2 10.4(7) .
Zn1 O1 C19 C13 -169.0(4) .
C18 C13 C19 O2 -168.7(6) .
C14 C13 C19 O2 9.4(8) .
C18 C13 C19 O1 10.7(8) .
C14 C13 C19 O1 -171.2(5) .
Zn1 O4 C20 O3 2.8(6) 1_565
Zn1 O4 C20 C15 -177.3(3) 1_565
C14 C15 C20 O3 -3.7(7) .
C16 C15 C20 O3 177.0(5) .
C14 C15 C20 O4 176.3(4) .
C16 C15 C20 O4 -3.0(7) .
C18 C17 C21 O5 -158.4(5) .
C16 C17 C21 O5 24.2(7) .
C18 C17 C21 O6 23.6(7) .
C16 C17 C21 O6 -153.8(5) .
