#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:34:15 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179536 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/05/4500571.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_4500571
loop_
_publ_author_name
'Yamada, Teppei'
'Iwakiri, Shoji'
'Hara, Takafumi'
'Kanaizuka, Katsuhiko'
'Kurmoo, Mohamedally'
'Kitagawa, Hiroshi'
_publ_section_title
;
 Porous Interpenetrating Metal−Organic Frameworks with Hierarchical
 Nodes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1798
_journal_paper_doi               10.1021/cg1017278
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C28 H16 N2 O4 Zn'
_chemical_formula_weight         509.80
_chemical_name_common            '[Zn(bdc)L1]'
_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                101.561(2)
_cell_angle_beta                 93.894(3)
_cell_angle_gamma                105.461(3)
_cell_formula_units_Z            4
_cell_length_a                   10.049(2)
_cell_length_b                   15.041(3)
_cell_length_c                   20.708(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2931.0(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'Bruker APEX-II CCD-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayered confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16118
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         1.44
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.9182
_exptl_absorpt_correction_T_min  0.7807
_exptl_absorpt_correction_type   'multi-scan, numerical'
_exptl_absorpt_process_details   'SADABS; Sheldrick, 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0879
_refine_ls_shift/su_max          0.917
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+20.4351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2215
_reflns_number_gt                9314
_reflns_number_total             12416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg1017278_si_002.cif
_cod_data_source_block           '[Zn(bdc)L1]_sq'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4500571
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.27000(6) 0.37349(4) 0.32972(3) 0.01204(16) Uani 1 1 d . A .
Zn2 Zn 0.19172(6) 0.07718(4) 0.33140(3) 0.01278(16) Uani 1 1 d . . .
O1 O 0.4510(4) 0.3371(3) 0.33255(19) 0.0187(8) Uani 1 1 d . . .
O2 O 0.3665(4) 0.1938(3) 0.3524(2) 0.0234(9) Uani 1 1 d . . .
O3 O 0.0177(4) 0.1192(3) 0.33679(18) 0.0173(8) Uani 1 1 d . . .
O4 O 0.1015(4) 0.2584(3) 0.30872(19) 0.0184(8) Uani 1 1 d . . .
O5 O 0.3638(4) 0.5244(3) 0.3373(2) 0.0226(9) Uani 1 1 d . A .
O6 O 0.1340(4) 0.4708(3) 0.32282(17) 0.0176(8) Uani 1 1 d . A .
O7 O 0.0972(4) 0.9295(3) 0.31865(19) 0.0218(9) Uani 1 1 d . . .
O8 O 0.3281(4) 0.9762(3) 0.32054(17) 0.0189(9) Uani 1 1 d . . .
N1 N 0.2705(5) 0.3593(4) 0.2236(2) 0.0221(10) Uani 1 1 d . . .
N2 N 0.2678(5) 0.3958(3) 0.4356(2) 0.0190(10) Uani 1 1 d . . .
N3 N 0.1937(6) 0.0748(3) 0.2274(2) 0.0227(11) Uani 1 1 d . . .
N4 N 0.2132(5) 0.0878(3) 0.4376(2) 0.0160(9) Uani 1 1 d . . .
C1 C 0.4605(6) 0.2568(4) 0.3391(2) 0.0147(11) Uani 1 1 d . . .
C2 C 0.6012(5) 0.2389(4) 0.3317(2) 0.0124(10) Uani 1 1 d . . .
C3 C 0.7129(6) 0.3121(4) 0.3221(3) 0.0197(12) Uani 1 1 d . . .
H3A H 0.6992 0.3709 0.3178 0.024 Uiso 1 1 calc R . .
C4 C 0.6181(6) 0.1515(4) 0.3334(2) 0.0152(10) Uani 1 1 d . . .
H4A H 0.5400 0.1006 0.3355 0.018 Uiso 1 1 calc R . .
C5 C 0.7479(6) 0.1378(4) 0.3320(2) 0.0146(10) Uani 1 1 d . . .
H5A H 0.7595 0.0779 0.3347 0.018 Uiso 1 1 calc R . .
C6 C 0.8438(6) 0.2977(4) 0.3188(3) 0.0178(11) Uani 1 1 d . . .
H6A H 0.9194 0.3464 0.3113 0.021 Uiso 1 1 calc R . .
C7 C 0.8644(6) 0.2121(4) 0.3265(3) 0.0167(11) Uani 1 1 d . . .
C8 C 0.0057(6) 0.1970(4) 0.3247(2) 0.0144(10) Uani 1 1 d . . .
C9 C 0.2445(6) 0.5369(4) 0.3297(2) 0.0143(10) Uani 1 1 d . . .
C10 C 0.2360(6) 0.6331(3) 0.3247(2) 0.0113(10) Uani 1 1 d . . .
C11 C 0.3598(6) 0.7063(4) 0.3249(3) 0.0179(11) Uani 1 1 d . . .
H11A H 0.4477 0.6941 0.3281 0.021 Uiso 1 1 calc R A .
C12 C 0.1105(6) 0.6518(4) 0.3210(2) 0.0167(11) Uani 1 1 d . . .
H12A H 0.0279 0.6027 0.3204 0.020 Uiso 1 1 calc R A .
C13 C 0.1017(6) 0.7415(4) 0.3180(3) 0.0184(11) Uani 1 1 d . . .
H13A H 0.0135 0.7535 0.3161 0.022 Uiso 1 1 calc R . .
C14 C 0.3517(6) 0.7932(4) 0.3206(2) 0.0153(11) Uani 1 1 d . . .
H14A H 0.4345 0.8411 0.3194 0.018 Uiso 1 1 calc R . .
C15 C 0.2225(6) 0.8146(4) 0.3179(2) 0.0145(10) Uani 1 1 d . . .
C16 C 0.2163(6) 0.9131(4) 0.3184(3) 0.0190(12) Uani 1 1 d . . .
C17 C 0.3913(7) 0.3827(5) 0.1980(3) 0.0282(14) Uani 1 1 d . . .
H17A H 0.4753 0.3933 0.2262 0.034 Uiso 1 1 calc R . .
C18 C 0.1528(7) 0.3455(5) 0.1837(3) 0.0272(14) Uani 1 1 d . . .
H18A H 0.0668 0.3309 0.2013 0.033 Uiso 1 1 calc R . .
C19 C 0.1508(7) 0.3518(5) 0.1165(3) 0.0322(15) Uani 1 1 d . . .
H19A H 0.0655 0.3412 0.0893 0.039 Uiso 1 1 calc R . .
C20 C 0.4014(7) 0.3921(5) 0.1348(3) 0.0316(15) Uani 1 1 d . . .
H20A H 0.4895 0.4104 0.1195 0.038 Uiso 1 1 calc R . .
C21 C 0.2755(8) 0.3737(5) 0.0917(3) 0.0310(15) Uani 1 1 d . . .
C22 C 0.2800(8) 0.3859(5) 0.0239(3) 0.0368(17) Uani 1 1 d . . .
C23 C 0.2856(8) 0.3973(5) -0.0321(3) 0.0353(16) Uani 1 1 d . . .
C24 C 0.2843(8) 0.4065(5) -0.0998(3) 0.0312(15) Uani 1 1 d . . .
C25 C 0.3710(8) 0.3707(5) -0.1382(3) 0.0358(17) Uani 1 1 d . . .
H25A H 0.4330 0.3416 -0.1199 0.043 Uiso 1 1 calc R . .
C26 C 0.2033(8) 0.4555(6) -0.1238(3) 0.0388(17) Uani 1 1 d . . .
H26A H 0.1486 0.4839 -0.0953 0.047 Uiso 1 1 calc R . .
C27 C 0.2000(8) 0.4642(6) -0.1891(4) 0.0422(18) Uani 1 1 d . . .
H27A H 0.1419 0.4973 -0.2056 0.051 Uiso 1 1 calc R . .
C28 C 0.3680(8) 0.3770(5) -0.2048(3) 0.0370(17) Uani 1 1 d . . .
H28A H 0.4244 0.3491 -0.2326 0.044 Uiso 1 1 calc R . .
C29 C 0.2826(7) 0.4242(5) -0.2303(3) 0.0323(15) Uani 1 1 d . . .
C30 C 0.2814(6) 0.4287(4) -0.3004(3) 0.0229(12) Uani 1 1 d . . .
C31 C 0.2812(6) 0.4283(4) 0.6423(3) 0.0168(11) Uani 1 1 d . . .
C32 C 0.2784(6) 0.4218(4) 0.5740(3) 0.0202(12) Uani 1 1 d . . .
C33 C 0.3972(12) 0.4248(8) 0.5424(6) 0.020(2) Uani 0.50 1 d P A 1
H33A H 0.4843 0.4357 0.5681 0.024 Uiso 0.50 1 calc PR A 1
C34 C 0.1540(15) 0.4052(11) 0.5290(7) 0.036(3) Uani 0.50 1 d P A 1
H34A H 0.0691 0.4044 0.5468 0.043 Uiso 0.50 1 calc PR A 1
C35 C 0.1535(13) 0.3900(10) 0.4597(7) 0.029(3) Uani 0.50 1 d P A 1
H35A H 0.0688 0.3756 0.4312 0.035 Uiso 0.50 1 calc PR A 1
C36 C 0.3896(14) 0.4115(9) 0.4712(5) 0.024(3) Uani 0.50 1 d P A 1
H36A H 0.4711 0.4141 0.4500 0.028 Uiso 0.50 1 calc PR A 1
C33 C 0.3175(14) 0.3525(10) 0.5412(7) 0.029(3) Uani 0.50 1 d P A 2
H33A H 0.3502 0.3112 0.5632 0.035 Uiso 0.50 1 calc PR A 2
C34 C 0.2334(12) 0.4824(7) 0.5424(5) 0.016(2) Uani 0.50 1 d P A 2
H34A H 0.2068 0.5341 0.5669 0.020 Uiso 0.50 1 calc PR A 2
C35 C 0.2278(11) 0.4659(7) 0.4731(6) 0.016(2) Uani 0.50 1 d P A 2
H35A H 0.1937 0.5066 0.4511 0.019 Uiso 0.50 1 calc PR A 2
C36 C 0.3094(12) 0.3405(8) 0.4706(5) 0.019(2) Uani 0.50 1 d P A 2
H36A H 0.3360 0.2886 0.4466 0.023 Uiso 0.50 1 calc PR A 2
C37 C 0.0865(7) 0.0826(4) 0.1889(3) 0.0232(12) Uani 1 1 d . . .
H37A H 0.0004 0.0792 0.2060 0.028 Uiso 1 1 calc R . .
C38 C 0.3103(7) 0.0720(5) 0.1999(3) 0.0294(15) Uani 1 1 d . . .
H38A H 0.3854 0.0626 0.2254 0.035 Uiso 1 1 calc R . .
C39 C 0.3248(8) 0.0824(6) 0.1348(3) 0.0397(18) Uani 1 1 d . . .
H39A H 0.4076 0.0780 0.1165 0.048 Uiso 1 1 calc R . .
C40 C 0.0976(8) 0.0953(5) 0.1250(3) 0.0303(15) Uani 1 1 d . . .
H40A H 0.0204 0.1018 0.0992 0.036 Uiso 1 1 calc R . .
C41 C 0.2224(8) 0.0985(5) 0.0985(3) 0.0289(14) Uani 1 1 d . . .
C42 C 0.2365(9) 0.1126(6) 0.0312(3) 0.0421(19) Uani 1 1 d . . .
C43 C 0.2488(9) 0.1244(5) -0.0221(3) 0.0368(17) Uani 1 1 d . . .
C44 C 0.2578(9) 0.1293(6) -0.0895(3) 0.0404(18) Uani 1 1 d . . .
C45 C 0.3746(9) 0.1173(7) -0.1221(3) 0.047(2) Uani 1 1 d . . .
H45A H 0.4530 0.1104 -0.0974 0.056 Uiso 1 1 calc R . .
C46 C 0.1433(8) 0.1387(6) -0.1288(3) 0.0401(19) Uani 1 1 d . . .
H46A H 0.0632 0.1449 -0.1085 0.048 Uiso 1 1 calc R . .
C47 C 0.1438(7) 0.1394(5) -0.1942(3) 0.0325(16) Uani 1 1 d . . .
H47A H 0.0666 0.1478 -0.2189 0.039 Uiso 1 1 calc R . .
C48 C 0.3752(8) 0.1157(6) -0.1897(3) 0.0427(19) Uani 1 1 d . . .
H48A H 0.4528 0.1067 -0.2112 0.051 Uiso 1 1 calc R . .
C49 C 0.2621(8) 0.1273(5) -0.2251(3) 0.0327(16) Uani 1 1 d . . .
C50 C 0.2601(7) 0.1262(5) -0.2958(3) 0.0272(14) Uani 1 1 d . . .
C51 C 0.2506(7) 0.1193(4) 0.6462(3) 0.0280(14) Uani 1 1 d . . .
C52 C 0.2402(6) 0.1098(4) 0.5771(3) 0.0194(11) Uani 1 1 d . . .
C53 C 0.3561(12) 0.1128(9) 0.5378(5) 0.021(2) Uani 0.50 1 d P B 3
H53A H 0.4471 0.1226 0.5594 0.025 Uiso 0.50 1 calc PR B 3
C54 C 0.1108(14) 0.0912(8) 0.5366(5) 0.021(2) Uani 0.50 1 d P B 3
H54A H 0.0279 0.0825 0.5571 0.026 Uiso 0.50 1 calc PR B 3
C55 C 0.1010(13) 0.0854(8) 0.4699(5) 0.021(2) Uani 0.50 1 d P B 3
H55A H 0.0139 0.0795 0.4459 0.025 Uiso 0.50 1 calc PR B 3
C56 C 0.3352(15) 0.1015(12) 0.4706(9) 0.046(4) Uani 0.50 1 d P B 3
H56A H 0.4129 0.1037 0.4467 0.056 Uiso 0.50 1 calc PR B 3
C53 C 0.2755(11) 0.0378(8) 0.5371(5) 0.015(2) Uani 0.50 1 d P B 5
H53A H 0.3111 -0.0049 0.5563 0.018 Uiso 0.50 1 calc PR B 5
C54 C 0.1897(15) 0.1719(11) 0.5486(6) 0.035(3) Uani 0.50 1 d P B 5
H54A H 0.1633 0.2225 0.5745 0.042 Uiso 0.50 1 calc PR B 5
C55 C 0.1798(13) 0.1557(9) 0.4797(5) 0.024(3) Uani 0.50 1 d P B 5
H55A H 0.1449 0.1984 0.4601 0.029 Uiso 0.50 1 calc PR B 5
C56 C 0.2597(11) 0.0272(7) 0.4698(5) 0.013(2) Uani 0.50 1 d P B 5
H56A H 0.2819 -0.0249 0.4433 0.016 Uiso 0.50 1 calc PR B 5
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 111.89(16) . .
O4 Zn1 N2 94.13(17) . .
O1 Zn1 N2 93.86(17) . .
O4 Zn1 N1 87.53(18) . .
O1 Zn1 N1 88.24(17) . .
N2 Zn1 N1 176.63(18) . .
O4 Zn1 O5 150.39(16) . .
O1 Zn1 O5 96.63(16) . .
N2 Zn1 O5 91.62(17) . .
N1 Zn1 O5 85.51(18) . .
O4 Zn1 O6 91.32(15) . .
O1 Zn1 O6 155.80(15) . .
N2 Zn1 O6 91.08(15) . .
N1 Zn1 O6 85.94(16) . .
O5 Zn1 O6 59.52(15) . .
O4 Zn1 C9 120.72(17) . .
O1 Zn1 C9 126.44(17) . .
N2 Zn1 C9 91.83(17) . .
N1 Zn1 C9 84.80(17) . .
O5 Zn1 C9 29.94(16) . .
O6 Zn1 C9 29.58(16) . .
O3 Zn2 O2 110.28(16) . .
O3 Zn2 O7 97.94(16) . 1_545
O2 Zn2 O7 150.91(16) . 1_545
O3 Zn2 N3 93.98(17) . .
O2 Zn2 N3 89.23(18) . .
O7 Zn2 N3 95.89(17) 1_545 .
O3 Zn2 N4 90.19(16) . .
O2 Zn2 N4 85.07(17) . .
O7 Zn2 N4 88.01(16) 1_545 .
N3 Zn2 N4 173.85(19) . .
O3 Zn2 O8 158.55(16) . 1_545
O2 Zn2 O8 91.04(15) . 1_545
O7 Zn2 O8 60.61(15) 1_545 1_545
N3 Zn2 O8 88.48(15) . 1_545
N4 Zn2 O8 89.30(14) . 1_545
O3 Zn2 C16 128.70(18) . 1_545
O2 Zn2 C16 120.47(18) . 1_545
O7 Zn2 C16 30.79(17) 1_545 1_545
N3 Zn2 C16 93.68(17) . 1_545
N4 Zn2 C16 87.23(17) . 1_545
O8 Zn2 C16 29.87(17) 1_545 1_545
C1 O1 Zn1 124.2(4) . .
C1 O2 Zn2 155.6(4) . .
C8 O3 Zn2 124.7(3) . .
C8 O4 Zn1 153.1(4) . .
C9 O5 Zn1 90.8(3) . .
C9 O6 Zn1 87.1(3) . .
C16 O7 Zn2 91.4(3) . 1_565
C16 O8 Zn2 84.7(3) . 1_565
C18 N1 C17 117.4(5) . .
C18 N1 Zn1 120.8(4) . .
C17 N1 Zn1 120.5(4) . .
C35 N2 C36 124.5(8) . .
C35 N2 C36 95.2(8) . .
C36 N2 C36 51.4(7) . .
C35 N2 C35 52.1(8) . .
C36 N2 C35 97.3(7) . .
C36 N2 C35 113.4(7) . .
C35 N2 Zn1 120.0(7) . .
C36 N2 Zn1 115.4(5) . .
C36 N2 Zn1 121.9(5) . .
C35 N2 Zn1 124.7(5) . .
C37 N3 C38 117.5(5) . .
C37 N3 Zn2 123.0(4) . .
C38 N3 Zn2 119.3(4) . .
C56 N4 C55 95.1(10) . .
C56 N4 C55 120.2(10) . .
C55 N4 C55 49.0(7) . .
C56 N4 C56 51.3(8) . .
C55 N4 C56 112.4(7) . .
C55 N4 C56 94.9(7) . .
C56 N4 Zn2 120.4(8) . .
C55 N4 Zn2 121.8(5) . .
C55 N4 Zn2 119.3(6) . .
C56 N4 Zn2 125.8(5) . .
O2 C1 O1 125.6(5) . .
O2 C1 C2 117.9(5) . .
O1 C1 C2 116.5(5) . .
C4 C2 C3 120.5(5) . .
C4 C2 C1 120.4(5) . .
C3 C2 C1 119.1(5) . .
C6 C3 C2 119.3(5) . .
C2 C4 C5 120.1(5) . .
C4 C5 C7 120.5(5) . .
C3 C6 C7 120.3(5) . .
C6 C7 C5 118.8(5) . .
C6 C7 C8 120.5(5) . 1_655
C5 C7 C8 120.6(5) . 1_655
O4 C8 O3 124.6(5) . .
O4 C8 C7 118.7(5) . 1_455
O3 C8 C7 116.6(5) . 1_455
O6 C9 O5 122.6(5) . .
O6 C9 C10 119.0(5) . .
O5 C9 C10 118.3(5) . .
O6 C9 Zn1 63.3(3) . .
O5 C9 Zn1 59.3(3) . .
C10 C9 Zn1 175.2(3) . .
C12 C10 C11 119.6(5) . .
C12 C10 C9 120.5(5) . .
C11 C10 C9 119.9(5) . .
C14 C11 C10 119.7(5) . .
C10 C12 C13 121.0(5) . .
C12 C13 C15 120.3(5) . .
C11 C14 C15 121.6(5) . .
C13 C15 C14 117.8(5) . .
C13 C15 C16 121.2(5) . .
C14 C15 C16 121.0(5) . .
O8 C16 O7 123.1(5) . .
O8 C16 C15 118.4(5) . .
O7 C16 C15 118.5(5) . .
O8 C16 Zn2 65.4(3) . 1_565
O7 C16 Zn2 57.8(3) . 1_565
C15 C16 Zn2 173.2(4) . 1_565
N1 C17 C20 124.5(6) . .
N1 C18 C19 122.9(6) . .
C21 C19 C18 118.1(6) . .
C17 C20 C21 117.9(6) . .
C19 C21 C20 119.2(6) . .
C19 C21 C22 120.4(7) . .
C20 C21 C22 120.3(6) . .
C23 C22 C21 179.0(9) . .
C22 C23 C24 176.6(9) . .
C25 C24 C26 120.7(6) . .
C25 C24 C23 119.0(6) . .
C26 C24 C23 120.1(6) . .
C24 C25 C28 119.5(7) . .
C24 C26 C27 120.8(7) . .
C26 C27 C29 119.4(7) . .
C29 C28 C25 120.0(7) . .
C28 C29 C27 119.4(6) . .
C28 C29 C30 118.5(6) . .
C27 C29 C30 122.2(6) . .
C31 C30 C29 176.9(7) 1_554 .
C30 C31 C32 176.6(6) 1_556 .
C33 C32 C34 121.3(8) . .
C33 C32 C33 51.0(8) . .
C34 C32 C33 95.9(8) . .
C33 C32 C31 115.6(7) . .
C34 C32 C31 123.1(7) . .
C33 C32 C31 122.0(7) . .
C33 C32 C34 95.5(9) . .
C34 C32 C34 49.9(8) . .
C33 C32 C34 113.6(8) . .
C31 C32 C34 124.3(7) . .
C32 C33 C36 120.9(11) . .
C35 C34 C32 122.4(11) . .
N2 C35 C34 119.3(11) . .
N2 C36 C33 119.2(10) . .
C32 C33 C36 117.3(11) . .
C32 C34 C35 118.0(9) . .
N2 C35 C34 124.1(9) . .
N2 C36 C33 125.8(10) . .
N3 C37 C40 121.9(6) . .
N3 C38 C39 122.3(6) . .
C41 C39 C38 120.1(6) . .
C37 C40 C41 119.9(6) . .
C39 C41 C40 117.9(6) . .
C39 C41 C42 121.3(6) . .
C40 C41 C42 120.7(6) . .
C43 C42 C41 179.4(11) . .
C42 C43 C44 174.5(8) . .
C46 C44 C43 120.0(7) . .
C46 C44 C45 117.2(6) . .
C43 C44 C45 122.6(7) . .
C48 C45 C44 120.8(7) . .
C47 C46 C44 122.5(7) . .
C46 C47 C49 118.8(7) . .
C49 C48 C45 119.4(7) . .
C48 C49 C47 121.2(6) . .
C48 C49 C50 120.6(6) . .
C47 C49 C50 118.2(6) . .
C51 C50 C49 175.1(7) 1_554 .
C50 C51 C52 179.1(7) 1_556 .
C53 C52 C54 119.3(8) . .
C53 C52 C51 120.7(7) . .
C54 C52 C51 120.0(7) . .
C53 C52 C54 92.8(7) . .
C54 C52 C54 51.7(8) . .
C51 C52 C54 122.7(7) . .
C53 C52 C53 49.9(7) . .
C54 C52 C53 95.0(8) . .
C51 C52 C53 125.1(7) . .
C54 C52 C53 112.1(7) . .
C56 C53 C52 120.8(11) . .
C55 C54 C52 122.8(11) . .
N4 C55 C54 120.8(11) . .
N4 C56 C53 123.0(13) . .
C56 C53 C52 120.0(9) . .
C52 C54 C55 116.1(11) . .
N4 C55 C54 128.1(11) . .
C53 C56 N4 124.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O4 2.022(4) .
Zn1 O1 2.035(4) .
Zn1 N2 2.154(5) .
Zn1 N1 2.165(5) .
Zn1 O5 2.182(4) .
Zn1 O6 2.270(4) .
Zn1 C9 2.538(5) .
Zn2 O3 2.014(4) .
Zn2 O2 2.073(4) .
Zn2 O7 2.124(4) 1_545
Zn2 N3 2.148(5) .
Zn2 N4 2.164(4) .
Zn2 O8 2.291(4) 1_545
Zn2 C16 2.509(6) 1_545
O1 C1 1.269(6) .
O2 C1 1.237(7) .
O3 C8 1.279(6) .
O4 C8 1.258(6) .
O5 C9 1.267(7) .
O6 C9 1.254(7) .
O7 C16 1.285(7) .
O7 Zn2 2.124(4) 1_565
O8 C16 1.255(7) .
O8 Zn2 2.291(4) 1_565
N1 C18 1.340(8) .
N1 C17 1.347(8) .
N2 C35 1.271(13) .
N2 C36 1.322(14) .
N2 C36 1.333(12) .
N2 C35 1.347(12) .
N3 C37 1.341(8) .
N3 C38 1.344(8) .
N4 C56 1.307(16) .
N4 C55 1.334(13) .
N4 C55 1.345(12) .
N4 C56 1.386(10) .
C1 C2 1.521(7) .
C2 C4 1.375(7) .
C2 C3 1.404(7) .
C3 C6 1.393(8) .
C4 C5 1.376(8) .
C5 C7 1.415(7) .
C6 C7 1.395(8) .
C7 C8 1.498(7) 1_655
C8 C7 1.498(7) 1_455
C9 C10 1.496(7) .
C10 C12 1.363(8) .
C10 C11 1.424(7) .
C11 C14 1.351(7) .
C12 C13 1.389(8) .
C13 C15 1.405(8) .
C14 C15 1.418(8) .
C15 C16 1.497(7) .
C16 Zn2 2.509(6) 1_565
C17 C20 1.352(8) .
C18 C19 1.413(8) .
C19 C21 1.370(10) .
C20 C21 1.426(10) .
C21 C22 1.454(8) .
C22 C23 1.209(9) .
C23 C24 1.435(8) .
C24 C25 1.361(10) .
C24 C26 1.365(10) .
C25 C28 1.401(8) .
C26 C27 1.384(9) .
C27 C29 1.391(11) .
C28 C29 1.390(10) .
C29 C30 1.467(9) .
C30 C31 1.185(8) 1_554
C31 C30 1.185(8) 1_556
C31 C32 1.397(7) .
C32 C33 1.294(14) .
C32 C34 1.371(11) .
C32 C33 1.395(12) .
C32 C34 1.440(16) .
C33 C36 1.442(14) .
C34 C35 1.407(19) .
C33 C36 1.431(16) .
C34 C35 1.403(15) .
C37 C40 1.382(8) .
C38 C39 1.399(8) .
C39 C41 1.336(10) .
C40 C41 1.396(10) .
C41 C42 1.460(8) .
C42 C43 1.163(9) .
C43 C44 1.420(9) .
C44 C46 1.419(10) .
C44 C45 1.427(11) .
C45 C48 1.397(8) .
C46 C47 1.356(8) .
C47 C49 1.425(10) .
C48 C49 1.379(10) .
C49 C50 1.459(8) .
C50 C51 1.180(9) 1_554
C51 C50 1.180(9) 1_556
C51 C52 1.403(8) .
C52 C53 1.368(12) .
C52 C54 1.382(15) .
C52 C54 1.427(13) .
C52 C53 1.462(11) .
C53 C56 1.36(2) .
C54 C55 1.362(14) .
C53 C56 1.365(14) .
C54 C55 1.392(15) .
