#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:25:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179578 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/43/4504315.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_4504315
loop_
_publ_author_name
'Park, Hyunsoo'
'Krigsfeld, Gabriel'
'Teat, Simon J.'
'Parise, John B.'
_publ_section_title
;
 Synthesis and Structural Determination of Four Novel Metal−Organic
 Frameworks in a Zn−3-Amino-1,2,4-Triazole System
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1343
_journal_paper_doi               10.1021/cg070295t
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C17 H26.02 N28 O8.87 Zn5'
_chemical_formula_weight         1091.47
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2576(9)
_cell_length_b                   19.2576(9)
_cell_length_c                   20.2861(19)
_cell_measurement_reflns_used    6559
_cell_measurement_temperature    190(2)
_cell_measurement_theta_max      33.80
_cell_measurement_theta_min      2.73
_cell_volume                     7523.2(9)
_computing_cell_refinement       'Bruker SAINT v7.23a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v7.23a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      190(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56753
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         33.92
_diffrn_reflns_theta_min         1.59
_diffrn_source                   synchrotron
_diffrn_source_type              'Advanced Light Source station 11.3.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.075
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4388
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6022
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0492
_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)+(0.0950P)²+28.0629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                5094
_reflns_number_total             6022
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg070295tsi20070327_011608.cif
_cod_data_source_block           structure4
_cod_database_code               4504315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.573066(18) 0.292401(18) 0.22591(2) 0.02024(12) Uani 1 1 d . . .
Zn2 Zn 0.7500 0.2500 0.2500 0.01826(13) Uani 1 2 d S . .
Zn3 Zn 0.63714(3) 0.10175(3) 0.0000 0.02487(14) Uani 1 2 d SD . .
Zn4 Zn 0.67652(3) -0.07218(3) 0.0000 0.02626(14) Uani 1 2 d SD . .
O1 O 0.7002(2) 0.02526(19) 0.0000 0.0294(7) Uani 1 2 d SD . .
H1O H 0.7426(6) 0.0342(4) 0.0000 0.05(2) Uiso 1 2 d SD . .
N1 N 0.64926(19) 0.15980(19) 0.08054(17) 0.0375(8) Uani 1 1 d . A .
C1 C 0.6007(2) 0.2030(3) 0.1059(2) 0.0435(11) Uani 1 1 d . . .
H1 H 0.5574 0.2121 0.0852 0.065 Uiso 1 1 calc R A .
N2 N 0.61956(15) 0.23066(16) 0.16152(15) 0.0281(6) Uani 1 1 d . . .
N3 N 0.68660(14) 0.20696(14) 0.17420(14) 0.0231(5) Uani 1 1 d . . .
C2 C 0.70173(18) 0.16523(18) 0.12431(18) 0.0268(6) Uani 1 1 d . A .
N4 N 0.7631(2) 0.1292(2) 0.1186(2) 0.0436(9) Uani 1 1 d . . .
H4A H 0.7952 0.1331 0.1493 0.052 Uiso 1 1 calc R A .
H4B H 0.7703 0.1022 0.0843 0.052 Uiso 1 1 calc R . .
N5 N 0.69411(15) 0.47248(14) 0.22292(18) 0.0281(6) Uani 1 1 d U . .
C3 C 0.63154(19) 0.44038(19) 0.2216(3) 0.0390(10) Uani 1 1 d U . .
H3 H 0.5884 0.4641 0.2186 0.058 Uiso 1 1 calc R . .
N6 N 0.63750(15) 0.37295(15) 0.22500(18) 0.0288(6) Uani 1 1 d U . .
N7 N 0.70767(14) 0.35767(14) 0.22968(15) 0.0226(5) Uani 1 1 d U . .
C4 C 0.73963(16) 0.41897(16) 0.22790(17) 0.0224(6) Uani 1 1 d U . .
N8 N 0.80932(18) 0.42890(18) 0.2298(2) 0.0452(10) Uani 1 1 d U . .
H8A H 0.8374 0.3930 0.2324 0.054 Uiso 1 1 calc R A .
H8B H 0.8264 0.4713 0.2284 0.054 Uiso 1 1 calc R . .
N9 N 0.60771(18) 0.2095(2) 0.41389(18) 0.0433(9) Uani 1 1 d . . .
C5 C 0.5671(2) 0.2358(3) 0.3662(2) 0.0419(10) Uani 1 1 d . . .
H5 H 0.5186 0.2435 0.3714 0.063 Uiso 1 1 calc R . .
N10 N 0.60095(14) 0.24964(17) 0.31193(15) 0.0259(6) Uani 1 1 d . . .
N11 N 0.66948(14) 0.23049(15) 0.32305(14) 0.0227(5) Uani 1 1 d . . .
C6 C 0.67112(18) 0.2063(2) 0.38439(18) 0.0290(7) Uani 1 1 d . . .
N12 N 0.72903(19) 0.1825(2) 0.41632(19) 0.0455(10) Uani 1 1 d . . .
H12A H 0.7695 0.1825 0.3961 0.055 Uiso 1 1 calc R A .
H12B H 0.7259 0.1672 0.4571 0.055 Uiso 1 1 calc R . .
N13 N 0.4243(4) 0.0793(4) 0.0183(3) 0.0430(16) Uani 0.50 1 d PDU . -1
C7 C 0.4468(6) 0.0712(5) 0.0817(6) 0.053(2) Uani 0.50 1 d PDU A -1
H7 H 0.4185 0.0654 0.1197 0.080 Uiso 0.50 1 calc PR A -1
N14 N 0.5183(5) 0.0731(4) 0.0802(5) 0.056(2) Uani 0.50 1 d PDU A -1
H14A H 0.5461 0.0692 0.1144 0.068 Uiso 0.50 1 calc PR A -1
N15 N 0.5383(4) 0.0820(4) 0.0160(3) 0.0447(17) Uani 0.50 1 d PDU A -1
C8 C 0.4796(4) 0.0860(3) -0.0184(4) 0.0329(15) Uani 0.50 1 d PDU A -1
N16 N 0.4760(7) 0.0947(5) -0.0867(5) 0.059(2) Uani 0.50 1 d PDU A -1
H16A H 0.4353 0.0959 -0.1065 0.071 Uiso 0.50 1 calc PR A -1
H16B H 0.5143 0.0990 -0.1099 0.071 Uiso 0.50 1 calc PR A -1
C10 C 0.885(3) 0.539(3) 0.2768(13) 0.113(9) Uiso 0.25 1 d PDU B 1
H10A H 0.8572 0.5664 0.3054 0.135 Uiso 0.25 1 calc PR B 1
O11 O 0.8943(7) 0.5553(7) 0.2169(7) 0.095(3) Uiso 0.25 1 d PDU B 1
O12 O 0.916(2) 0.485(2) 0.2964(19) 0.191(15) Uiso 0.25 1 d PDU B 1
O3W O 0.8943(7) 0.5553(7) 0.2169(7) 0.095(3) Uiso 0.25 1 d PU C 2
C10' C 0.9795(13) 0.4572(19) 0.233(3) 0.099(10) Uiso 0.25 1 d PDU D -3
H10B H 0.9458 0.4914 0.2440 0.119 Uiso 0.25 1 calc PR D -3
O11' O 0.962(2) 0.397(2) 0.217(2) 0.137(13) Uiso 0.25 1 d PDU D -3
O12' O 1.0433(14) 0.4708(12) 0.2349(14) 0.089(7) Uiso 0.25 1 d PDU D -3
C20 C 0.9482(13) -0.1840(10) 0.5000 0.207(8) Uiso 0.70 2 d SPDU E 1
H20A H 0.9855 -0.1518 0.5000 0.248 Uiso 0.70 2 calc SPR E 1
O21 O 0.8859(15) -0.1635(13) 0.5000 0.239(10) Uiso 0.70 2 d SPDU E 1
O22 O 0.9594(8) -0.2480(9) 0.5000 0.188(6) Uiso 0.70 2 d SPDU E 1
O4W O 0.8651(10) -0.0413(9) 0.4086(9) 0.142(6) Uiso 0.30 1 d PU F 1
C20' C 0.978(4) -0.234(3) 0.4417(18) 0.197(9) Uiso 0.20 1 d PDU . 2
H20B H 1.0046 -0.2657 0.4163 0.237 Uiso 0.20 1 calc PR . 2
O21' O 0.958(4) -0.176(3) 0.419(2) 0.223(14) Uiso 0.20 1 d PDU . 2
O22' O 0.9594(8) -0.2480(9) 0.5000 0.188(6) Uiso 0.40 2 d SPDU . 2
C20" C 0.888(4) -0.095(2) 0.4378(8) 0.174(9) Uiso 0.20 1 d PDU . 3
H20C H 0.9090 -0.1322 0.4144 0.209 Uiso 0.20 1 calc PR . 3
O21" O 0.880(3) -0.097(2) 0.5000 0.226(11) Uiso 0.40 2 d SPDU . 3
O22" O 0.8651(10) -0.0413(9) 0.4086(9) 0.142(6) Uiso 0.20 1 d PDU . 3
C30 C 0.9424(12) 0.029(2) 0.1674(19) 0.143(9) Uiso 0.25 1 d PDU . .
H30A H 0.9005 0.0153 0.1885 0.172 Uiso 0.13 1 calc PR G 1
H30B H 0.9303 0.0748 0.1801 0.172 Uiso 0.13 1 d PR G 2
O31 O 1.0000 0.0000 0.1816(11) 0.167(7) Uiso 1 4 d SDU . .
O32 O 0.943(3) 0.076(3) 0.124(3) 0.139(12) Uiso 0.13 1 d PDU H 1
O32' O 0.8983(17) -0.006(3) 0.136(3) 0.123(12) Uiso 0.13 1 d PDU H 2
O1W O 0.5000 0.5000 0.1263(9) 0.064(4) Uiso 0.50 4 d SP . .
O2W O 0.8406(8) 0.0584(7) 0.0000 0.073(3) Uiso 0.50 2 d SP . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.1940 1.6718 '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
N2 Zn1 N5 120.48(13) . 4_565
N2 Zn1 N6 100.38(14) . .
N2 Zn1 N10 101.93(13) . .
N5 Zn1 N6 120.98(12) 4_565 .
N5 Zn1 N10 110.32(13) 4_565 .
N6 Zn1 N10 99.30(13) . .
N3 Zn2 N3 179.999(1) . 13_655
N3 Zn2 N7 91.06(10) . .
N3 Zn2 N7 88.94(10) 13_655 .
N3 Zn2 N7 91.05(10) 13_655 13_655
N3 Zn2 N7 88.95(10) . 13_655
N3 Zn2 N11 90.91(11) . .
N3 Zn2 N11 89.09(11) 13_655 .
N3 Zn2 N11 90.91(11) 13_655 13_655
N3 Zn2 N11 89.09(11) . 13_655
N7 Zn2 N7 180.0 . 13_655
N7 Zn2 N11 91.46(10) . .
N7 Zn2 N11 88.54(10) . 13_655
N7 Zn2 N11 88.54(10) 13_655 .
N7 Zn2 N11 91.46(10) 13_655 13_655
N11 Zn2 N11 180.0 . 13_655
O1 Zn3 N1 111.00(11) . .
O1 Zn3 N1 111.00(11) . 10
O1 Zn3 N15 117.8(2) . .
O1 Zn3 N15 117.8(2) . 10
N1 Zn3 N1 110.1(2) . 10
N1 Zn3 N15 94.9(2) . .
N1 Zn3 N15 94.9(2) 10 10
N1 Zn3 N15 110.9(2) 10 .
N1 Zn3 N15 110.9(2) . 10
N15 Zn3 N15 19.0(4) . 10
O1 Zn4 N9 105.08(12) . 8_554
O1 Zn4 N9 105.08(12) . 15
O1 Zn4 N13 107.4(2) . 9_655
O1 Zn4 N13 107.4(2) . 2_655
N9 Zn4 N9 123.8(3) 8_554 15
N9 Zn4 N13 97.2(2) 8_554 9_655
N9 Zn4 N13 117.1(2) 15 9_655
N9 Zn4 N13 117.1(2) 8_554 2_655
N9 Zn4 N13 97.2(2) 15 2_655
N13 Zn4 N13 21.6(4) 9_655 2_655
Zn3 O1 Zn4 126.9(2) . .
Zn3 O1 H1O 117.6(6) . .
Zn4 O1 H1O 115.5(6) . .
Zn3 N1 C1 125.1(3) . .
Zn3 N1 C2 132.1(3) . .
C1 N1 C2 102.7(3) . .
N1 C1 H1 123.6 . .
N1 C1 N2 112.9(3) . .
H1 C1 N2 123.6 . .
Zn1 N2 C1 133.8(3) . .
Zn1 N2 N3 119.6(2) . .
C1 N2 N3 106.6(3) . .
Zn2 N3 N2 122.5(2) . .
Zn2 N3 C2 131.4(2) . .
N2 N3 C2 105.2(3) . .
N1 C2 N3 112.6(3) . .
N1 C2 N4 123.3(3) . .
N3 C2 N4 124.0(3) . .
C2 N4 H4A 120.0 . .
C2 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
Zn1 N5 C3 124.8(2) 3_655 .
Zn1 N5 C4 131.6(2) 3_655 .
C3 N5 C4 103.3(3) . .
N5 C3 H3 124.0 . .
N5 C3 N6 112.0(3) . .
H3 C3 N6 124.0 . .
Zn1 N6 C3 136.2(3) . .
Zn1 N6 N7 116.3(2) . .
C3 N6 N7 107.5(3) . .
Zn2 N7 N6 123.88(19) . .
Zn2 N7 C4 130.5(2) . .
N6 N7 C4 105.1(3) . .
N5 C4 N7 112.1(3) . .
N5 C4 N8 122.3(3) . .
N7 C4 N8 125.6(3) . .
C4 N8 H8A 120.0 . .
C4 N8 H8B 120.0 . .
H8A N8 H8B 120.0 . .
Zn4 N9 C5 123.7(3) 7_545 .
Zn4 N9 C6 133.1(3) 7_545 .
C5 N9 C6 102.9(3) . .
N9 C5 H5 123.5 . .
N9 C5 N10 113.1(3) . .
H5 C5 N10 123.5 . .
Zn1 N10 C5 133.2(3) . .
Zn1 N10 N11 120.4(2) . .
C5 N10 N11 106.5(3) . .
Zn2 N11 N10 121.4(2) . .
Zn2 N11 C6 132.9(2) . .
N10 N11 C6 105.5(3) . .
N9 C6 N11 112.0(3) . .
N9 C6 N12 122.6(3) . .
N11 C6 N12 125.4(3) . .
C6 N12 H12A 120.0 . .
C6 N12 H12B 120.0 . .
H12A N12 H12B 120.0 . .
Zn4 N13 C7 118.7(7) 9_655 .
Zn4 N13 C8 134.4(6) 9_655 .
C7 N13 C8 106.8(8) . .
N13 C7 H7 126.4 . .
N13 C7 N14 107.1(10) . .
H7 C7 N14 126.4 . .
C7 N14 H14A 126.1 . .
C7 N14 N15 107.8(9) . .
H14A N14 N15 126.1 . .
Zn3 N15 N14 117.0(6) . .
Zn3 N15 C8 136.3(6) . .
N14 N15 C8 105.6(8) . .
N13 C8 N15 112.8(7) . .
N13 C8 N16 122.4(8) . .
N15 C8 N16 124.8(8) . .
C8 N16 H16A 120.0 . .
C8 N16 H16B 120.0 . .
H16A N16 H16B 120.0 . .
H10A C10 O11 122.0 . .
H10A C10 O12 122.0 . .
O11 C10 O12 116.0(13) . .
H10B C10' O11' 121.2 . .
H10B C10' O12' 121.2 . .
O11' C10' O12' 117.5(14) . .
H20A C20 O21 120.9 . .
H20A C20 O22 120.9 . .
O21 C20 O22 118.2(14) . .
H20B C20' O21' 121.8 . .
H20C C20" O21" 122.0 . .
C20" O21" C20" 166(10) . 10_556
C30 C30 C30 89.998(6) 4_665 3_645
C30 C30 H30A 153.1 4_665 .
C30 C30 H30A 90.4 3_645 .
C30 C30 H30B 86.6 4_665 .
C30 C30 H30B 163.9 3_645 .
C30 C30 O31 46.5(4) 4_665 .
C30 C30 O31 46.5(4) 3_645 .
C30 C30 O32 77(2) 4_665 .
C30 C30 O32 133(3) 3_645 .
C30 C30 O32 117(2) 4_665 3_645
C30 C30 O32 39.9(9) 3_645 3_645
C30 C30 O32' 144(3) 4_665 .
C30 C30 O32' 72.8(18) 3_645 .
C30 C30 O32' 40.8(8) 4_665 4_665
C30 C30 O32' 124(2) 3_645 4_665
H30A C30 H30B 85.7 . .
H30A C30 O31 121.1 . .
H30A C30 O32 121.1 . .
H30A C30 O32 79.1 . 3_645
H30A C30 O32' 60.2 . .
H30A C30 O32' 145.7 . 4_665
H30B C30 O31 124.0 . .
H30B C30 O32 61.3 . .
H30B C30 O32 152.6 . 3_645
H30B C30 O32' 118.0 . .
H30B C30 O32' 60.9 . 4_665
O31 C30 O32 117.8(14) . .
O31 C30 O32 83(2) . 3_645
O31 C30 O32' 118.0(14) . .
O31 C30 O32' 86.6(16) . 4_665
O32 C30 O32 108(5) . 3_645
O32 C30 O32' 93(5) . .
O32 C30 O32' 37(3) . 4_665
O32 C30 O32' 35(2) 3_645 .
O32 C30 O32' 128(3) 3_645 4_665
O32' C30 O32' 128(5) . 4_665
C30 O31 C30 87.1(9) . 3_645
C30 O31 C30 154(4) 3_645 4_665
C30 O31 C30 87.1(9) . 4_665
C30 O31 C30 87.1(9) 3_645 2_755
C30 O31 C30 154(4) . 2_755
C30 O31 C30 87.1(9) 4_665 2_755
C30 O32 C30 63.6(15) . 4_665
C30 O32 H30B 46.2 . .
C30 O32 H30B 74.4 4_665 .
C30 O32' C30 66.4(12) . 3_645
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 1.980(3) .
Zn1 N5 1.955(3) 4_565
Zn1 N6 1.987(3) .
Zn1 N10 2.003(3) .
Zn2 N3 2.131(3) .
Zn2 N3 2.131(3) 13_655
Zn2 N7 2.266(3) .
Zn2 N7 2.266(3) 13_655
Zn2 N11 2.177(3) .
Zn2 N11 2.177(3) 13_655
Zn3 O1 1.908(4) .
Zn3 N1 1.993(3) .
Zn3 N1 1.993(3) 10
Zn3 N15 1.969(8) .
Zn3 N15 1.969(8) 10
Zn4 O1 1.931(4) .
Zn4 N9 1.981(3) 8_554
Zn4 N9 1.981(3) 15
Zn4 N13 1.981(8) 9_655
Zn4 N13 1.981(8) 2_655
O1 H1O 0.835(10) .
N1 C1 1.354(5) .
N1 C2 1.349(5) .
C1 H1 0.9500 .
C1 N2 1.300(5) .
N2 N3 1.393(4) .
N3 C2 1.325(4) .
C2 N4 1.376(5) .
N4 H4A 0.8800 .
N4 H4B 0.8800 .
N5 Zn1 1.955(3) 3_655
N5 C3 1.354(5) .
N5 C4 1.357(4) .
C3 H3 0.9500 .
C3 N6 1.306(4) .
N6 N7 1.386(4) .
N7 C4 1.332(4) .
C4 N8 1.356(4) .
N8 H8A 0.8800 .
N8 H8B 0.8800 .
N9 Zn4 1.981(3) 7_545
N9 C5 1.343(5) .
N9 C6 1.361(5) .
C5 H5 0.9500 .
C5 N10 1.308(5) .
N10 N11 1.389(4) .
N11 C6 1.329(4) .
C6 N12 1.369(5) .
N12 H12A 0.8800 .
N12 H12B 0.8800 .
N13 Zn4 1.981(8) 9_655
N13 C7 1.367(14) .
N13 C8 1.306(10) .
C7 H7 0.9500 .
C7 N14 1.376(15) .
N14 H14A 0.8800 .
N14 N15 1.368(12) .
N15 C8 1.331(10) .
C8 N16 1.397(13) .
N16 H16A 0.8800 .
N16 H16B 0.8800 .
C10 H10A 0.9500 .
C10 O11 1.265(10) .
C10 O12 1.266(10) .
C10' H10B 0.9500 .
C10' O11' 1.260(10) .
C10' O12' 1.257(10) .
C20 H20A 0.9500 .
C20 O21 1.263(10) .
C20 O22 1.252(10) .
C20' H20B 0.9500 .
C20' O21' 1.264(10) .
C20" H20C 0.9500 .
C20" O21" 1.271(10) .
O21" C20" 1.271(10) 10_556
C30 C30 1.75(2) 4_665
C30 C30 1.75(2) 3_645
C30 H30A 0.9500 .
C30 H30B 0.9498 .
C30 O31 1.274(10) .
C30 O32 1.256(10) .
C30 O32 1.90(5) 3_645
C30 O32' 1.252(10) .
C30 O32' 1.83(4) 4_665
O31 C30 1.274(10) 3_645
O31 C30 1.274(10) 4_665
O31 C30 1.274(10) 2_755
O32 C30 1.90(5) 4_665
O32 H30B 1.1549 .
O32' C30 1.83(4) 3_645
