#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213940.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_7213940
loop_
_publ_author_name
'Guo, Huadong'
'Guo, Xianmin'
'Zou, Hengye'
'Qi, Yanjuan'
'Chen, Ruizhan'
_publ_section_title
;
 Syntheses, structures and luminescent properties of seven metal--organic
 frameworks constructed with a rigid bis(imidazole) ligand and versatile
 carboxylate acids
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2176
_journal_paper_doi               10.1039/c3ce42339e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C74 H62 N8 O22 Zn5'
_chemical_formula_sum            'C74 H62 N8 O22 Zn5'
_chemical_formula_weight         1742.17
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_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            4
_cell_length_a                   14.9603(11)
_cell_length_b                   17.1932(13)
_cell_length_c                   27.477(2)
_cell_measurement_reflns_used    7040
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.61
_cell_volume                     7067.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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 9.00cm
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            37437
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+4.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.1031
_reflns_number_gt                4409
_reflns_number_total             7040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42339e.txt
_cod_data_source_block           1
_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.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      pbca
_cod_database_code               7213940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-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
C1 C 0.8720(3) 0.1699(2) 1.17974(16) 0.0423(13) Uani 1 1 d .
H1 H 0.8498 0.2046 1.1568 0.051 Uiso 1 1 calc R
C2 C 0.8482(3) 0.1681(3) 1.22698(16) 0.0491(14) Uani 1 1 d .
H2 H 0.8080 0.2011 1.2425 0.059 Uiso 1 1 calc R
C3 C 0.9452(3) 0.0766(2) 1.21221(13) 0.0241(9) Uani 1 1 d .
H3 H 0.9832 0.0344 1.2165 0.029 Uiso 1 1 calc R
C4 C 0.8887(3) 0.0782(2) 1.29676(13) 0.0243(9) Uani 1 1 d .
C5 C 0.8299(3) 0.1120(3) 1.32913(15) 0.0377(12) Uani 1 1 d .
H5 H 0.7962 0.1548 1.3197 0.045 Uiso 1 1 calc R
C6 C 0.8212(3) 0.0821(3) 1.37544(15) 0.0411(12) Uani 1 1 d .
H6 H 0.7807 0.1040 1.3971 0.049 Uiso 1 1 calc R
C7 C 0.8731(3) 0.0194(2) 1.38958(14) 0.0280(10) Uani 1 1 d .
C8 C 0.9317(3) -0.0147(2) 1.35666(14) 0.0243(9) Uani 1 1 d .
C9 C 0.9396(3) 0.0143(2) 1.31013(14) 0.0277(10) Uani 1 1 d .
H9 H 0.9786 -0.0086 1.2880 0.033 Uiso 1 1 calc R
C10 C 0.9785(3) -0.0844(2) 1.37915(15) 0.0293(10) Uani 1 1 d .
C11 C 0.9423(3) -0.0816(2) 1.43065(14) 0.0245(9) Uani 1 1 d .
C12 C 0.8787(3) -0.0233(2) 1.43599(14) 0.0282(10) Uani 1 1 d .
C13 C 0.8329(3) -0.0147(2) 1.47944(15) 0.0361(11) Uani 1 1 d .
H13 H 0.7895 0.0237 1.4828 0.043 Uiso 1 1 calc R
C14 C 0.8525(3) -0.0639(2) 1.51798(15) 0.0357(11) Uani 1 1 d .
H14 H 0.8219 -0.0594 1.5473 0.043 Uiso 1 1 calc R
C15 C 0.9182(3) -0.1199(2) 1.51213(13) 0.0256(9) Uani 1 1 d .
C16 C 0.9639(3) -0.1291(2) 1.46919(14) 0.0272(10) Uani 1 1 d .
H16 H 1.0085 -0.1665 1.4662 0.033 Uiso 1 1 calc R
C17 C 0.9479(4) -0.1599(2) 1.35408(16) 0.0496(14) Uani 1 1 d .
H17A H 0.9711 -0.1614 1.3215 0.074 Uiso 1 1 calc R
H17B H 0.8838 -0.1614 1.3531 0.074 Uiso 1 1 calc R
H17C H 0.9697 -0.2039 1.3720 0.074 Uiso 1 1 calc R
C18 C 1.0805(3) -0.0786(3) 1.37723(18) 0.0492(14) Uani 1 1 d .
H18A H 1.1000 -0.0807 1.3440 0.074 Uiso 1 1 calc R
H18B H 1.1063 -0.1211 1.3950 0.074 Uiso 1 1 calc R
H18C H 1.0992 -0.0303 1.3915 0.074 Uiso 1 1 calc R
C19 C 0.9662(2) -0.2452(2) 1.54742(14) 0.0225(9) Uani 1 1 d .
H19 H 0.9772 -0.2697 1.5178 0.027 Uiso 1 1 calc R
C20 C 0.9542(4) -0.2230(2) 1.62365(16) 0.0495(14) Uani 1 1 d .
H20 H 0.9553 -0.2298 1.6572 0.059 Uiso 1 1 calc R
C21 C 0.9305(4) -0.1573(3) 1.60062(16) 0.0531(15) Uani 1 1 d .
H21 H 0.9123 -0.1111 1.6151 0.064 Uiso 1 1 calc R
C22 C 1.1263(3) -0.0442(2) 1.16602(14) 0.0233(9) Uani 1 1 d .
C23 C 1.1830(2) -0.0518(2) 1.21081(14) 0.0220(9) Uani 1 1 d .
C24 C 1.2331(3) -0.1185(2) 1.21913(15) 0.0312(10) Uani 1 1 d .
H24 H 1.2323 -0.1589 1.1966 0.037 Uiso 1 1 calc R
C25 C 1.2842(3) -0.1249(2) 1.26088(15) 0.0330(11) Uani 1 1 d .
H25 H 1.3203 -0.1683 1.2654 0.040 Uiso 1 1 calc R
C26 C 1.2823(3) -0.0672(2) 1.29603(14) 0.0248(9) Uani 1 1 d .
C27 C 1.2309(3) -0.0020(2) 1.28849(14) 0.0266(9) Uani 1 1 d .
H27 H 1.2280 0.0363 1.3123 0.032 Uiso 1 1 calc R
C28 C 1.1834(3) 0.0067(2) 1.24568(14) 0.0263(9) Uani 1 1 d .
H28 H 1.1515 0.0523 1.2402 0.032 Uiso 1 1 calc R
C29 C 1.3381(3) -0.0731(2) 1.34193(15) 0.0266(9) Uani 1 1 d .
C30 C 0.8861(2) 0.1426(2) 1.02263(14) 0.0195(8) Uani 1 1 d .
C31 C 0.8212(2) 0.2031(2) 1.00448(13) 0.0185(8) Uani 1 1 d .
C32 C 0.7929(2) 0.2618(2) 1.03534(14) 0.0220(9) Uani 1 1 d .
H32 H 0.8146 0.2638 1.0670 0.026 Uiso 1 1 calc R
C33 C 0.7333(2) 0.3171(2) 1.01978(14) 0.0208(9) Uani 1 1 d .
H33 H 0.7159 0.3571 1.0405 0.025 Uiso 1 1 calc R
C34 C 0.6988(2) 0.3129(2) 0.97240(13) 0.0191(8) Uani 1 1 d .
C35 C 0.7268(2) 0.2536(2) 0.94178(14) 0.0222(9) Uani 1 1 d .
H35 H 0.7038 0.2504 0.9104 0.027 Uiso 1 1 calc R
C36 C 0.7886(2) 0.1992(2) 0.95737(14) 0.0228(9) Uani 1 1 d .
H36 H 0.8080 0.1602 0.9364 0.027 Uiso 1 1 calc R
C37 C 1.1297(2) 0.1299(2) 1.04456(14) 0.0207(9) Uani 1 1 d .
N1 N 0.9339(2) 0.11280(17) 1.17047(11) 0.0212(7) Uani 1 1 d .
N2 N 0.8954(2) 0.10769(17) 1.24788(11) 0.0249(8) Uani 1 1 d .
N3 N 0.9381(2) -0.17120(18) 1.55176(12) 0.0285(8) Uani 1 1 d .
N4 N 0.9764(2) -0.27870(18) 1.58987(11) 0.0250(8) Uani 1 1 d .
O1 O 1.09211(17) 0.02031(15) 1.15636(9) 0.0265(6) Uani 1 1 d .
O2 O 1.11308(18) -0.10645(15) 1.14161(9) 0.0278(7) Uani 1 1 d .
O3 O 1.30825(19) -0.04644(18) 1.38027(10) 0.0386(8) Uani 1 1 d .
O4 O 1.41491(19) -0.10527(15) 1.33672(10) 0.0295(7) Uani 1 1 d .
O5 O 0.90097(19) 0.14171(15) 1.06742(10) 0.0313(7) Uani 1 1 d .
O6 O 0.92141(18) 0.09850(13) 0.99140(9) 0.0239(6) Uani 1 1 d .
O7 O 1.09357(19) 0.14438(15) 1.08518(10) 0.0298(7) Uani 1 1 d .
O8 O 1.11135(17) 0.07327(15) 1.01778(10) 0.0262(6) Uani 1 1 d .
O9 O 0.96388(16) -0.01751(13) 1.07229(8) 0.0161(5) Uani 1 1 d .
OW1 O 0.8701(4) -0.3030(3) 1.2844(2) 0.144(2) Uani 1 1 d .
OW2 O 1.4996(3) -0.1923(3) 1.26601(17) 0.1119(17) Uani 1 1 d .
Zn1 Zn 0.99486(3) 0.08018(2) 1.107926(14) 0.01750(11) Uani 1 1 d .
Zn2 Zn 1.0000 0.0000 1.0000 0.01524(13) Uani 1 2 d S
Zn3 Zn 1.00096(3) -0.11127(2) 1.106181(15) 0.02038(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
C2 C1 N1 109.9(4) . .
C2 C1 H1 125.0 . .
N1 C1 H1 125.0 . .
C1 C2 N2 106.4(4) . .
C1 C2 H2 126.8 . .
N2 C2 H2 126.8 . .
N1 C3 N2 112.1(3) . .
N1 C3 H3 123.9 . .
N2 C3 H3 123.9 . .
C5 C4 C9 120.9(4) . .
C5 C4 N2 119.9(3) . .
C9 C4 N2 119.2(3) . .
C6 C5 C4 119.9(4) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 119.8(4) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C8 120.0(4) . .
C6 C7 C12 131.5(4) . .
C8 C7 C12 108.5(3) . .
C9 C8 C7 120.3(4) . .
C9 C8 C10 128.6(4) . .
C7 C8 C10 111.0(3) . .
C8 C9 C4 119.1(4) . .
C8 C9 H9 120.5 . .
C4 C9 H9 120.5 . .
C11 C10 C8 100.9(3) . .
C11 C10 C18 112.7(4) . .
C8 C10 C18 113.2(3) . .
C11 C10 C17 109.8(3) . .
C8 C10 C17 110.2(4) . .
C18 C10 C17 109.7(4) . .
C16 C11 C12 120.5(4) . .
C16 C11 C10 128.0(4) . .
C12 C11 C10 111.5(3) . .
C13 C12 C11 120.4(4) . .
C13 C12 C7 131.7(4) . .
C11 C12 C7 107.8(3) . .
C12 C13 C14 119.3(4) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C15 C14 C13 119.0(4) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C16 C15 C14 122.2(4) . .
C16 C15 N3 118.7(4) . .
C14 C15 N3 119.1(4) . .
C15 C16 C11 118.5(4) . .
C15 C16 H16 120.8 . .
C11 C16 H16 120.8 . .
C10 C17 H17A 109.5 . .
C10 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C10 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C10 C18 H18A 109.5 . .
C10 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C10 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N4 C19 N3 111.9(3) . .
N4 C19 H19 124.0 . .
N3 C19 H19 124.0 . .
C21 C20 N4 109.4(4) . .
C21 C20 H20 125.3 . .
N4 C20 H20 125.3 . .
C20 C21 N3 107.1(4) . .
C20 C21 H21 126.5 . .
N3 C21 H21 126.5 . .
O1 C22 O2 124.6(4) . .
O1 C22 C23 118.8(3) . .
O2 C22 C23 116.5(3) . .
C28 C23 C24 118.8(4) . .
C28 C23 C22 120.4(3) . .
C24 C23 C22 120.8(3) . .
C25 C24 C23 120.0(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C24 C25 C26 120.7(4) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C27 C26 C25 119.4(4) . .
C27 C26 C29 119.2(4) . .
C25 C26 C29 121.4(4) . .
C26 C27 C28 120.3(4) . .
C26 C27 H27 119.8 . .
C28 C27 H27 119.8 . .
C27 C28 C23 120.7(4) . .
C27 C28 H28 119.7 . .
C23 C28 H28 119.7 . .
O3 C29 O4 125.4(4) . .
O3 C29 C26 119.1(4) . .
O4 C29 C26 115.4(4) . .
O5 C30 O6 125.9(3) . .
O5 C30 C31 116.7(3) . .
O6 C30 C31 117.4(3) . .
C32 C31 C36 120.0(3) . .
C32 C31 C30 119.8(3) . .
C36 C31 C30 120.2(3) . .
C33 C32 C31 120.9(4) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 119.5(3) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 119.4(3) . .
C35 C34 C37 120.1(3) . 3_457
C33 C34 C37 120.5(3) . 3_457
C36 C35 C34 120.8(4) . .
C36 C35 H35 119.6 . .
C34 C35 H35 119.6 . .
C35 C36 C31 119.4(4) . .
C35 C36 H36 120.3 . .
C31 C36 H36 120.3 . .
O8 C37 O7 125.3(4) . .
O8 C37 C34 118.6(4) . 3_557
O7 C37 C34 116.0(3) . 3_557
C3 N1 C1 105.2(3) . .
C3 N1 Zn1 123.5(3) . .
C1 N1 Zn1 131.2(3) . .
C3 N2 C2 106.2(3) . .
C3 N2 C4 125.4(3) . .
C2 N2 C4 128.1(3) . .
C19 N3 C21 106.1(3) . .
C19 N3 C15 125.4(3) . .
C21 N3 C15 128.4(3) . .
C19 N4 C20 105.5(3) . .
C19 N4 Zn3 130.1(3) . 8_556
C20 N4 Zn3 123.9(3) . 8_556
C22 O1 Zn1 143.6(3) . .
C22 O2 Zn3 115.6(2) . .
C29 O4 Zn3 120.2(2) . 6_658
C30 O5 Zn1 130.8(2) . .
C30 O6 Zn2 130.6(2) . .
C37 O7 Zn1 119.7(2) . .
C37 O8 Zn2 139.6(3) . .
Zn3 O9 Zn1 113.35(11) . .
Zn3 O9 Zn2 120.24(11) . .
Zn1 O9 Zn2 106.61(10) . .
O7 Zn1 O9 119.67(11) . .
O7 Zn1 N1 117.20(12) . .
O9 Zn1 N1 122.97(11) . .
O7 Zn1 O5 92.99(12) . .
O9 Zn1 O5 90.50(10) . .
N1 Zn1 O5 90.53(11) . .
O7 Zn1 O1 87.61(11) . .
O9 Zn1 O1 93.20(9) . .
N1 Zn1 O1 85.11(11) . .
O5 Zn1 O1 175.37(10) . .
O6 Zn2 O6 180.000(1) 5_757 .
O6 Zn2 O9 85.43(9) 5_757 .
O6 Zn2 O9 94.57(9) . .
O6 Zn2 O9 94.57(9) 5_757 5_757
O6 Zn2 O9 85.43(9) . 5_757
O9 Zn2 O9 180.000(1) . 5_757
O6 Zn2 O8 89.23(10) 5_757 5_757
O6 Zn2 O8 90.77(10) . 5_757
O9 Zn2 O8 86.03(10) . 5_757
O9 Zn2 O8 93.97(10) 5_757 5_757
O6 Zn2 O8 90.77(10) 5_757 .
O6 Zn2 O8 89.23(10) . .
O9 Zn2 O8 93.97(10) . .
O9 Zn2 O8 86.03(10) 5_757 .
O8 Zn2 O8 180.0 5_757 .
O2 Zn3 O9 116.86(11) . .
O2 Zn3 N4 108.34(12) . 8
O9 Zn3 N4 129.20(12) . 8
O2 Zn3 O4 99.10(12) . 6_558
O9 Zn3 O4 98.46(10) . 6_558
N4 Zn3 O4 96.08(12) 8 6_558
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.346(6) .
C1 N1 1.373(5) .
C1 H1 0.9300 .
C2 N2 1.381(5) .
C2 H2 0.9300 .
C3 N1 1.316(4) .
C3 N2 1.342(5) .
C3 H3 0.9300 .
C4 C5 1.379(5) .
C4 C9 1.386(5) .
C4 N2 1.439(4) .
C5 C6 1.378(5) .
C5 H5 0.9300 .
C6 C7 1.384(5) .
C6 H6 0.9300 .
C7 C8 1.390(5) .
C7 C12 1.474(5) .
C8 C9 1.378(5) .
C8 C10 1.520(5) .
C9 H9 0.9300 .
C10 C11 1.516(5) .
C10 C18 1.530(6) .
C10 C17 1.538(6) .
C11 C16 1.375(5) .
C11 C12 1.391(5) .
C12 C13 1.384(5) .
C13 C14 1.387(5) .
C13 H13 0.9300 .
C14 C15 1.386(5) .
C14 H14 0.9300 .
C15 C16 1.372(5) .
C15 N3 1.432(5) .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N4 1.310(5) .
C19 N3 1.346(5) .
C19 H19 0.9300 .
C20 C21 1.343(6) .
C20 N4 1.374(5) .
C20 H20 0.9300 .
C21 N3 1.368(5) .
C21 H21 0.9300 .
C22 O1 1.250(4) .
C22 O2 1.278(4) .
C22 C23 1.500(5) .
C23 C28 1.389(5) .
C23 C24 1.389(5) .
C24 C25 1.383(5) .
C24 H24 0.9300 .
C25 C26 1.384(5) .
C25 H25 0.9300 .
C26 C27 1.375(5) .
C26 C29 1.516(5) .
C27 C28 1.382(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O3 1.233(5) .
C29 O4 1.283(5) .
C30 O5 1.251(4) .
C30 O6 1.262(4) .
C30 C31 1.507(5) .
C31 C32 1.385(5) .
C31 C36 1.385(5) .
C32 C33 1.372(5) .
C32 H32 0.9300 .
C33 C34 1.402(5) .
C33 H33 0.9300 .
C34 C35 1.386(5) .
C34 C37 1.501(5) 3_457
C35 C36 1.384(5) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 O8 1.251(4) .
C37 O7 1.265(4) .
C37 C34 1.501(5) 3_557
N1 Zn1 2.025(3) .
N4 Zn3 1.978(3) 8_556
O1 Zn1 2.224(3) .
O2 Zn3 1.941(3) .
O4 Zn3 2.032(3) 6_658
O5 Zn1 2.081(3) .
O6 Zn2 2.075(2) .
O7 Zn1 1.947(3) .
O8 Zn2 2.145(2) .
O9 Zn3 1.942(2) .
O9 Zn1 1.999(2) .
O9 Zn2 2.081(2) .
Zn2 O6 2.075(2) 5_757
Zn2 O9 2.081(2) 5_757
Zn2 O8 2.145(2) 5_757
Zn3 N4 1.978(3) 8
Zn3 O4 2.032(3) 6_558
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
N1 C1 C2 N2 -0.8(6) . .
C9 C4 C5 C6 -0.1(7) . .
N2 C4 C5 C6 177.8(4) . .
C4 C5 C6 C7 1.4(7) . .
C5 C6 C7 C8 -1.9(7) . .
C5 C6 C7 C12 179.3(5) . .
C6 C7 C8 C9 0.9(7) . .
C12 C7 C8 C9 -179.9(4) . .
C6 C7 C8 C10 -177.5(4) . .
C12 C7 C8 C10 1.6(5) . .
C7 C8 C9 C4 0.4(6) . .
C10 C8 C9 C4 178.5(4) . .
C5 C4 C9 C8 -0.8(6) . .
N2 C4 C9 C8 -178.7(4) . .
C9 C8 C10 C11 178.2(4) . .
C7 C8 C10 C11 -3.6(4) . .
C9 C8 C10 C18 57.4(6) . .
C7 C8 C10 C18 -124.3(4) . .
C9 C8 C10 C17 -65.8(5) . .
C7 C8 C10 C17 112.5(4) . .
C8 C10 C11 C16 -177.0(4) . .
C18 C10 C11 C16 -55.9(6) . .
C17 C10 C11 C16 66.7(6) . .
C8 C10 C11 C12 4.4(4) . .
C18 C10 C11 C12 125.4(4) . .
C17 C10 C11 C12 -112.0(4) . .
C16 C11 C12 C13 -3.3(6) . .
C10 C11 C12 C13 175.5(4) . .
C16 C11 C12 C7 177.6(4) . .
C10 C11 C12 C7 -3.7(5) . .
C6 C7 C12 C13 1.2(8) . .
C8 C7 C12 C13 -177.8(5) . .
C6 C7 C12 C11 -179.8(5) . .
C8 C7 C12 C11 1.3(5) . .
C11 C12 C13 C14 1.3(7) . .
C7 C12 C13 C14 -179.8(4) . .
C12 C13 C14 C15 0.8(7) . .
C13 C14 C15 C16 -0.9(7) . .
C13 C14 C15 N3 -179.6(4) . .
C14 C15 C16 C11 -1.0(6) . .
N3 C15 C16 C11 177.6(4) . .
C12 C11 C16 C15 3.1(6) . .
C10 C11 C16 C15 -175.4(4) . .
N4 C20 C21 N3 -0.2(7) . .
O1 C22 C23 C28 12.4(6) . .
O2 C22 C23 C28 -164.3(4) . .
O1 C22 C23 C24 -170.2(4) . .
O2 C22 C23 C24 13.1(5) . .
C28 C23 C24 C25 -1.8(6) . .
C22 C23 C24 C25 -179.2(4) . .
C23 C24 C25 C26 3.7(7) . .
C24 C25 C26 C27 -1.9(6) . .
C24 C25 C26 C29 -179.8(4) . .
C25 C26 C27 C28 -1.6(6) . .
C29 C26 C27 C28 176.3(4) . .
C26 C27 C28 C23 3.5(6) . .
C24 C23 C28 C27 -1.7(6) . .
C22 C23 C28 C27 175.7(4) . .
C27 C26 C29 O3 36.2(5) . .
C25 C26 C29 O3 -145.9(4) . .
C27 C26 C29 O4 -142.5(4) . .
C25 C26 C29 O4 35.4(5) . .
O5 C30 C31 C32 10.6(5) . .
O6 C30 C31 C32 -168.3(3) . .
O5 C30 C31 C36 -168.1(4) . .
O6 C30 C31 C36 12.9(5) . .
C36 C31 C32 C33 -0.7(6) . .
C30 C31 C32 C33 -179.4(3) . .
C31 C32 C33 C34 1.7(5) . .
C32 C33 C34 C35 -1.1(5) . .
C32 C33 C34 C37 176.7(3) . 3_457
C33 C34 C35 C36 -0.4(6) . .
C37 C34 C35 C36 -178.2(3) 3_457 .
C34 C35 C36 C31 1.4(6) . .
C32 C31 C36 C35 -0.9(6) . .
C30 C31 C36 C35 177.8(3) . .
N2 C3 N1 C1 -1.0(5) . .
N2 C3 N1 Zn1 -177.9(2) . .
C2 C1 N1 C3 1.1(5) . .
C2 C1 N1 Zn1 177.7(3) . .
N1 C3 N2 C2 0.5(5) . .
N1 C3 N2 C4 175.9(3) . .
C1 C2 N2 C3 0.2(5) . .
C1 C2 N2 C4 -175.0(4) . .
C5 C4 N2 C3 -175.1(4) . .
C9 C4 N2 C3 2.8(6) . .
C5 C4 N2 C2 -0.7(7) . .
C9 C4 N2 C2 177.2(4) . .
N4 C19 N3 C21 0.3(5) . .
N4 C19 N3 C15 -178.0(4) . .
C20 C21 N3 C19 0.0(6) . .
C20 C21 N3 C15 178.2(4) . .
C16 C15 N3 C19 -30.1(6) . .
C14 C15 N3 C19 148.6(4) . .
C16 C15 N3 C21 151.9(5) . .
C14 C15 N3 C21 -29.4(7) . .
N3 C19 N4 C20 -0.4(5) . .
N3 C19 N4 Zn3 171.3(3) . 8_556
C21 C20 N4 C19 0.4(6) . .
C21 C20 N4 Zn3 -172.0(4) . 8_556
O2 C22 O1 Zn1 5.9(7) . .
C23 C22 O1 Zn1 -170.6(3) . .
O1 C22 O2 Zn3 -25.8(5) . .
C23 C22 O2 Zn3 150.7(3) . .
O3 C29 O4 Zn3 -2.6(5) . 6_658
C26 C29 O4 Zn3 176.0(2) . 6_658
O6 C30 O5 Zn1 7.5(6) . .
C31 C30 O5 Zn1 -171.3(2) . .
O5 C30 O6 Zn2 10.0(6) . .
C31 C30 O6 Zn2 -171.2(2) . .
O8 C37 O7 Zn1 -4.8(5) . .
C34 C37 O7 Zn1 173.9(2) 3_557 .
O7 C37 O8 Zn2 30.3(6) . .
C34 C37 O8 Zn2 -148.3(3) 3_557 .
C37 O7 Zn1 O9 9.5(3) . .
C37 O7 Zn1 N1 -174.9(3) . .
C37 O7 Zn1 O5 -82.8(3) . .
C37 O7 Zn1 O1 101.8(3) . .
Zn3 O9 Zn1 O7 105.38(14) . .
Zn2 O9 Zn1 O7 -29.15(16) . .
Zn3 O9 Zn1 N1 -69.94(17) . .
Zn2 O9 Zn1 N1 155.53(12) . .
Zn3 O9 Zn1 O5 -160.90(13) . .
Zn2 O9 Zn1 O5 64.57(12) . .
Zn3 O9 Zn1 O1 16.30(13) . .
Zn2 O9 Zn1 O1 -118.22(11) . .
C3 N1 Zn1 O7 -105.6(3) . .
C1 N1 Zn1 O7 78.3(4) . .
C3 N1 Zn1 O9 69.9(3) . .
C1 N1 Zn1 O9 -106.2(4) . .
C3 N1 Zn1 O5 160.8(3) . .
C1 N1 Zn1 O5 -15.3(4) . .
C3 N1 Zn1 O1 -20.8(3) . .
C1 N1 Zn1 O1 163.1(4) . .
C30 O5 Zn1 O7 72.9(3) . .
C30 O5 Zn1 O9 -46.8(3) . .
C30 O5 Zn1 N1 -169.8(3) . .
C30 O5 Zn1 O1 170.2(12) . .
C22 O1 Zn1 O7 -119.8(4) . .
C22 O1 Zn1 O9 -0.2(4) . .
C22 O1 Zn1 N1 122.6(4) . .
C22 O1 Zn1 O5 142.6(12) . .
C30 O6 Zn2 O6 -25(100) . 5_757
C30 O6 Zn2 O9 17.2(3) . .
C30 O6 Zn2 O9 -162.8(3) . 5_757
C30 O6 Zn2 O8 103.3(3) . 5_757
C30 O6 Zn2 O8 -76.7(3) . .
Zn3 O9 Zn2 O6 -7.66(14) . 5_757
Zn1 O9 Zn2 O6 123.09(12) . 5_757
Zn3 O9 Zn2 O6 172.34(14) . .
Zn1 O9 Zn2 O6 -56.91(12) . .
Zn3 O9 Zn2 O9 -178.6(2) . 5_757
Zn1 O9 Zn2 O9 -47.8(4) . 5_757
Zn3 O9 Zn2 O8 81.89(14) . 5_757
Zn1 O9 Zn2 O8 -147.36(12) . 5_757
Zn3 O9 Zn2 O8 -98.11(14) . .
Zn1 O9 Zn2 O8 32.64(12) . .
C37 O8 Zn2 O6 -132.0(4) . 5_757
C37 O8 Zn2 O6 48.0(4) . .
C37 O8 Zn2 O9 -46.5(4) . .
C37 O8 Zn2 O9 133.5(4) . 5_757
C37 O8 Zn2 O8 50.9(4) . 5_757
C22 O2 Zn3 O9 42.4(3) . .
C22 O2 Zn3 N4 -161.5(3) . 8
C22 O2 Zn3 O4 -62.0(3) . 6_558
Zn1 O9 Zn3 O2 -36.20(16) . .
Zn2 O9 Zn3 O2 91.54(15) . .
Zn1 O9 Zn3 N4 173.57(13) . 8
Zn2 O9 Zn3 N4 -58.7(2) . 8
Zn1 O9 Zn3 O4 68.54(14) . 6_558
Zn2 O9 Zn3 O4 -163.72(14) . 6_558
