#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:15:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179621 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/85/4508503.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_4508503
loop_
_publ_author_name
'Hu, Fei-Long'
'Wu, Wei'
'Liang, Peng'
'Gu, Yun-Qiong'
'Zhu, Li-Gang'
'Wei, Han'
'Lang, Jian-Ping'
_publ_section_title
;
 Construction of Entangled Coordination Polymers Based on M2+Ions,
 4,4′-{[1,2-Phenylenebis(methylene)]bis(oxy)}dibenzoate and
 Different N-Donor Ligands
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5050
_journal_paper_doi               10.1021/cg401212s
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C64 H48 N4 O13 Zn2'
_chemical_formula_weight         1211.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 116.132(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.9742(12)
_cell_length_b                   15.7792(14)
_cell_length_c                   14.0779(11)
_cell_measurement_reflns_used    3045
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.58
_cell_measurement_theta_min      2.58
_cell_volume                     2786.9(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      296(2)
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23286
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.8355
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.637
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         4907
_refine_ls_number_restraints     1316
_refine_ls_restrained_S_all      1.615
_refine_ls_R_factor_all          0.1481
_refine_ls_R_factor_gt           0.0950
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0906P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.2757
_reflns_number_gt                2734
_reflns_number_total             4907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401212s_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               4508503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_group
Zn1 Zn 0.13509(7) 0.70666(6) 0.86119(7) 0.0572(4) Uani 1 1 d . .
N1 N 0.0722(6) 0.6351(5) 0.7229(5) 0.078(2) Uani 1 1 d . .
N2 N 0.2789(5) 0.6377(4) 0.9275(5) 0.0532(16) Uani 1 1 d . .
O1 O 0.1750(6) 0.8054(5) 0.7994(7) 0.0975(17) Uani 1 1 d U .
O2 O 0.2472(7) 0.8360(5) 0.9677(7) 0.110(2) Uani 1 1 d U .
O3 O 0.3669(6) 1.1617(5) 0.7813(6) 0.0998(15) Uani 1 1 d U .
O4 O 0.0027(6) 0.7471(6) 0.8836(7) 0.1226(18) Uani 1 1 d U .
O5 O 0.0753(6) 0.6346(6) 0.9563(7) 0.1195(18) Uani 1 1 d U .
O6 O -0.2635(7) 0.6745(7) 1.1388(9) 0.147(2) Uani 1 1 d U .
C1 C 0.0032(8) 0.5722(8) 0.7031(8) 0.101(2) Uani 1 1 d U .
H1 H -0.0274 0.5641 0.7493 0.121 Uiso 1 1 calc R .
C2 C -0.0263(8) 0.5174(8) 0.6167(8) 0.099(2) Uani 1 1 d U .
H2 H -0.0742 0.4735 0.6068 0.119 Uiso 1 1 calc R .
C3 C 0.0157(7) 0.5292(7) 0.5483(7) 0.084(2) Uani 1 1 d U .
C4 C 0.0844(8) 0.5941(7) 0.5655(7) 0.092(2) Uani 1 1 d U .
H4 H 0.1121 0.6048 0.5175 0.111 Uiso 1 1 calc R .
C5 C 0.1138(8) 0.6448(7) 0.6548(8) 0.093(2) Uani 1 1 d U .
H5 H 0.1643 0.6871 0.6673 0.111 Uiso 1 1 calc R .
C6 C 0.2908(8) 0.5726(7) 0.9843(8) 0.094(2) Uani 1 1 d U .
H6 H 0.2391 0.5608 1.0071 0.113 Uiso 1 1 calc R .
C7 C 0.3774(8) 0.5177(7) 1.0144(9) 0.095(2) Uani 1 1 d U .
H7 H 0.3803 0.4704 1.0550 0.114 Uiso 1 1 calc R .
C8 C 0.4552(7) 0.5303(6) 0.9875(7) 0.074(2) Uani 1 1 d U .
C9 C 0.4461(8) 0.6023(7) 0.9315(9) 0.097(2) Uani 1 1 d U .
H9 H 0.5000 0.6174 0.9130 0.117 Uiso 1 1 calc R .
C10 C 0.3571(8) 0.6538(7) 0.9019(9) 0.098(2) Uani 1 1 d U .
H10 H 0.3523 0.7019 0.8619 0.117 Uiso 1 1 calc R .
C11 C 0.0132(10) 0.6898(9) 0.9465(11) 0.115(2) Uani 1 1 d U .
C12 C -0.0599(9) 0.6836(8) 0.9968(11) 0.111(2) Uani 1 1 d U .
C13 C -0.0523(10) 0.6249(9) 1.0621(11) 0.126(2) Uani 1 1 d U .
H13 H 0.0023 0.5856 1.0784 0.152 Uiso 1 1 calc R .
C14 C -0.1191(10) 0.6151(10) 1.1107(11) 0.135(2) Uani 1 1 d U .
H14 H -0.1144 0.5671 1.1509 0.161 Uiso 1 1 calc R .
C15 C -0.1897(10) 0.6754(9) 1.0990(12) 0.123(2) Uani 1 1 d U .
C16 C -0.1979(10) 0.7378(10) 1.0355(12) 0.131(2) Uani 1 1 d U .
H16 H -0.2473 0.7806 1.0255 0.158 Uiso 1 1 calc R .
C17 C -0.1340(10) 0.7420(10) 0.9818(11) 0.129(2) Uani 1 1 d U .
H17 H -0.1436 0.7864 0.9349 0.155 Uiso 1 1 calc R .
C18 C 0.2232(9) 0.8524(7) 0.8737(11) 0.0864(18) Uani 1 1 d U .
C19 C 0.2616(8) 0.9378(6) 0.8510(9) 0.0792(17) Uani 1 1 d U .
C20 C 0.2276(8) 0.9652(6) 0.7511(9) 0.0874(19) Uani 1 1 d U .
H20 H 0.1800 0.9312 0.6969 0.105 Uiso 1 1 calc R .
C21 C 0.2593(8) 1.0417(6) 0.7237(9) 0.0884(19) Uani 1 1 d U .
H21 H 0.2339 1.0595 0.6538 0.106 Uiso 1 1 calc R .
C22 C 0.3314(8) 1.0897(6) 0.8082(9) 0.0867(18) Uani 1 1 d U .
C23 C 0.3683(8) 1.0616(6) 0.9109(9) 0.0922(19) Uani 1 1 d U .
H23 H 0.4184 1.0931 0.9663 0.111 Uiso 1 1 calc R .
C24 C 0.3312(8) 0.9879(6) 0.9306(9) 0.0876(19) Uani 1 1 d U .
H24 H 0.3537 0.9708 1.0004 0.105 Uiso 1 1 calc R .
C32 C 0.2707(13) 1.3390(13) 0.7968(16) 0.0950(18) Uani 0.610(6) 1 d PDU 1
H32A H 0.2321 1.3918 0.7719 0.114 Uiso 0.610(6) 1 calc PR 1
H32B H 0.2285 1.2962 0.7462 0.114 Uiso 0.610(6) 1 calc PR 1
C25 C 0.4363(15) 1.2074(10) 0.8540(14) 0.0918(16) Uani 0.610(6) 1 d PU 1
H25C H 0.5045 1.1785 0.8854 0.110 Uiso 0.610(6) 1 calc PR 1
H25D H 0.4140 1.2185 0.9091 0.110 Uiso 0.610(6) 1 calc PR 1
C26 C 0.4452(9) 1.2861(6) 0.8055(9) 0.0896(16) Uani 0.610(6) 1 d PGU 1
C27 C 0.5313(8) 1.2972(6) 0.7822(9) 0.0924(17) Uani 0.610(6) 1 d PGU 1
H27 H 0.5831 1.2552 0.7999 0.111 Uiso 0.610(6) 1 calc PR 1
C28 C 0.5401(8) 1.3709(7) 0.7326(9) 0.0922(18) Uani 0.610(6) 1 d PGU 1
H28 H 0.5977 1.3783 0.7170 0.111 Uiso 0.610(6) 1 calc PR 1
C29 C 0.4627(10) 1.4336(6) 0.7062(10) 0.0949(18) Uani 0.610(6) 1 d PGU 1
H29 H 0.4685 1.4829 0.6730 0.114 Uiso 0.610(6) 1 calc PR 1
C30 C 0.3766(8) 1.4226(6) 0.7294(10) 0.0944(17) Uani 0.610(6) 1 d PGU 1
H30 H 0.3248 1.4645 0.7117 0.113 Uiso 0.610(6) 1 calc PR 1
C31 C 0.3678(8) 1.3489(7) 0.7791(10) 0.0888(16) Uani 0.610(6) 1 d PGDU 1
C32' C 0.2164(19) 1.3761(19) 0.748(2) 0.0950(18) Uani 0.390(6) 1 d PDU 2
H32C H 0.1572 1.3462 0.6935 0.114 Uiso 0.390(6) 1 calc PR 2
H32D H 0.1948 1.4334 0.7547 0.114 Uiso 0.390(6) 1 calc PR 2
C25' C 0.313(2) 1.2146(16) 0.701(2) 0.0918(16) Uani 0.390(6) 1 d PU 2
H25A H 0.2414 1.2208 0.6946 0.110 Uiso 0.390(6) 1 calc PR 2
H25B H 0.3074 1.1888 0.6362 0.110 Uiso 0.390(6) 1 calc PR 2
C26' C 0.3636(14) 1.3057(9) 0.7115(15) 0.0896(16) Uani 0.390(6) 1 d PGU 2
C27' C 0.4520(14) 1.3185(9) 0.6925(15) 0.0924(17) Uani 0.390(6) 1 d PGU 2
H27' H 0.4865 1.2725 0.6802 0.111 Uiso 0.390(6) 1 calc PR 2
C28' C 0.4890(12) 1.4002(11) 0.6920(15) 0.0922(18) Uani 0.390(6) 1 d PGU 2
H28' H 0.5482 1.4088 0.6793 0.111 Uiso 0.390(6) 1 calc PR 2
C29' C 0.4375(15) 1.4691(8) 0.7104(17) 0.0949(18) Uani 0.390(6) 1 d PGU 2
H29' H 0.4622 1.5238 0.7101 0.114 Uiso 0.390(6) 1 calc PR 2
C30' C 0.3490(15) 1.4563(9) 0.7294(16) 0.0944(17) Uani 0.390(6) 1 d PGU 2
H30' H 0.3145 1.5024 0.7418 0.113 Uiso 0.390(6) 1 calc PR 2
C31' C 0.3120(12) 1.3746(11) 0.7299(14) 0.0888(16) Uani 0.390(6) 1 d PGDU 2
O7 O 0.382(2) 0.844(2) 0.1500(17) 0.214(12) Uani 0.50 1 d P .
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
O1 Zn1 N1 95.8(3) . .
O1 Zn1 O4 105.3(3) . .
N1 Zn1 O4 105.5(3) . .
O1 Zn1 N2 101.7(3) . .
N1 Zn1 N2 93.5(3) . .
O4 Zn1 N2 144.9(3) . .
O1 Zn1 O5 159.5(3) . .
N1 Zn1 O5 100.0(3) . .
O4 Zn1 O5 57.8(3) . .
N2 Zn1 O5 90.4(3) . .
O1 Zn1 C11 132.8(4) . .
N1 Zn1 C11 107.3(4) . .
O4 Zn1 C11 29.4(3) . .
N2 Zn1 C11 116.9(4) . .
O5 Zn1 C11 28.6(3) . .
C1 N1 C5 116.4(9) . .
C1 N1 Zn1 124.8(6) . .
C5 N1 Zn1 118.2(6) . .
C6 N2 C10 115.8(8) . .
C6 N2 Zn1 122.2(6) . .
C10 N2 Zn1 121.6(6) . .
C18 O1 Zn1 105.0(7) . .
C25 O3 C25' 105.7(15) . .
C25 O3 C22 119.3(10) . .
C25' O3 C22 128.3(14) . .
C11 O4 Zn1 93.0(7) . .
C11 O5 Zn1 90.3(8) . .
C32 O6 C15 141.5(16) 3_577 .
C32 O6 C32' 32.4(13) 3_577 3_577
C15 O6 C32' 110.4(11) . 3_577
N1 C1 C2 123.6(9) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C1 C2 C3 118.9(9) . .
C1 C2 H2 120.5 . .
C3 C2 H2 120.5 . .
C4 C3 C2 118.5(9) . .
C4 C3 C3 121.1(9) . 3_566
C2 C3 C3 120.4(10) . 3_566
C5 C4 C3 120.1(8) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
N1 C5 C4 122.4(9) . .
N1 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
N2 C6 C7 123.5(9) . .
N2 C6 H6 118.3 . .
C7 C6 H6 118.3 . .
C8 C7 C6 122.3(9) . .
C8 C7 H7 118.8 . .
C6 C7 H7 118.8 . .
C7 C8 C9 114.6(8) . .
C7 C8 C8 123.4(11) . 3_667
C9 C8 C8 122.0(10) . 3_667
C8 C9 C10 120.5(10) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
N2 C10 C9 123.2(9) . .
N2 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
O5 C11 O4 118.0(11) . .
O5 C11 C12 121.1(12) . .
O4 C11 C12 120.4(11) . .
O5 C11 Zn1 61.1(6) . .
O4 C11 Zn1 57.6(6) . .
C12 C11 Zn1 177.7(10) . .
C13 C12 C17 115.4(11) . .
C13 C12 C11 122.4(12) . .
C17 C12 C11 122.1(12) . .
C12 C13 C14 125.1(12) . .
C12 C13 H13 117.4 . .
C14 C13 H13 117.4 . .
C15 C14 C13 118.9(13) . .
C15 C14 H14 120.5 . .
C13 C14 H14 120.5 . .
C14 C15 C16 117.6(11) . .
C14 C15 O6 126.3(12) . .
C16 C15 O6 115.7(12) . .
C15 C16 C17 121.5(13) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
C12 C17 C16 121.1(13) . .
C12 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
O2 C18 O1 125.2(11) . .
O2 C18 C19 116.7(12) . .
O1 C18 C19 118.0(11) . .
C20 C19 C24 117.9(10) . .
C20 C19 C18 120.4(11) . .
C24 C19 C18 121.7(10) . .
C19 C20 C21 124.0(11) . .
C19 C20 H20 118.0 . .
C21 C20 H20 118.0 . .
C20 C21 C22 115.5(10) . .
C20 C21 H21 122.2 . .
C22 C21 H21 122.2 . .
O3 C22 C21 115.5(9) . .
O3 C22 C23 123.2(10) . .
C21 C22 C23 121.1(10) . .
C24 C23 C22 119.5(11) . .
C24 C23 H23 120.2 . .
C22 C23 H23 120.2 . .
C23 C24 C19 121.9(10) . .
C23 C24 H24 119.0 . .
C19 C24 H24 119.0 . .
O6 C32 C31 130.5(19) 3_577 .
O6 C32 H32A 104.7 3_577 .
C31 C32 H32A 104.7 . .
O6 C32 H32B 104.5 3_577 .
C31 C32 H32B 104.6 . .
H32A C32 H32B 105.7 . .
O3 C25 C26 107.3(14) . .
O3 C25 H25C 110.2 . .
C26 C25 H25C 110.2 . .
O3 C25 H25D 110.2 . .
C26 C25 H25D 110.2 . .
H25C C25 H25D 108.5 . .
C27 C26 C31 120.0 . .
C27 C26 C25 118.8(10) . .
C31 C26 C25 121.2(10) . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C26 120.0 . .
C30 C31 C32 117.3(11) . .
C26 C31 C32 122.6(11) . .
C31' C32' O6 99.0(17) . 3_577
C31' C32' H32C 112.0 . .
O6 C32' H32C 112.0 3_577 .
C31' C32' H32D 112.0 . .
O6 C32' H32D 112.0 3_577 .
H32C C32' H32D 109.6 . .
O3 C25' C26' 115(2) . .
O3 C25' H25A 108.4 . .
C26' C25' H25A 108.4 . .
O3 C25' H25B 108.4 . .
C26' C25' H25B 108.4 . .
H25A C25' H25B 107.5 . .
C27' C26' C31' 120.0 . .
C27' C26' C25' 120.9(15) . .
C31' C26' C25' 118.8(15) . .
C28' C27' C26' 120.0 . .
C28' C27' H27' 120.0 . .
C26' C27' H27' 120.0 . .
C27' C28' C29' 120.0 . .
C27' C28' H28' 120.0 . .
C29' C28' H28' 120.0 . .
C30' C29' C28' 120.0 . .
C30' C29' H29' 120.0 . .
C28' C29' H29' 120.0 . .
C31' C30' C29' 120.0 . .
C31' C30' H30' 120.0 . .
C29' C30' H30' 120.0 . .
C30' C31' C26' 120.0 . .
C30' C31' C32' 110.8(17) . .
C26' C31' C32' 129.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.980(7) .
Zn1 N1 2.082(7) .
Zn1 O4 2.108(7) .
Zn1 N2 2.108(6) .
Zn1 O5 2.184(8) .
Zn1 C11 2.494(11) .
N1 C1 1.325(12) .
N1 C5 1.330(11) .
N2 C6 1.267(11) .
N2 C10 1.317(11) .
O1 C18 1.215(13) .
O2 C18 1.241(12) .
O3 C25 1.278(18) .
O3 C25' 1.34(3) .
O3 C22 1.359(11) .
O4 C11 1.228(14) .
O5 C11 1.194(12) .
O6 C32 0.979(16) 3_577
O6 C15 1.373(13) .
O6 C32' 1.63(3) 3_577
C1 C2 1.399(14) .
C1 H1 0.9300 .
C2 C3 1.343(12) .
C2 H2 0.9300 .
C3 C4 1.350(13) .
C3 C3 1.537(19) 3_566
C4 C5 1.391(14) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.394(12) .
C6 H6 0.9300 .
C7 C8 1.314(12) .
C7 H7 0.9300 .
C8 C9 1.356(13) .
C8 C8 1.489(15) 3_667
C9 C10 1.387(12) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.479(14) .
C12 C13 1.277(15) .
C12 C17 1.332(16) .
C13 C14 1.387(15) .
C13 H13 0.9300 .
C14 C15 1.328(16) .
C14 H14 0.9300 .
C15 C16 1.300(16) .
C16 C17 1.403(15) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.535(14) .
C19 C20 1.342(13) .
C19 C24 1.367(14) .
C20 C21 1.398(13) .
C20 H20 0.9300 .
C21 C22 1.395(14) .
C21 H21 0.9300 .
C22 C23 1.377(13) .
C23 C24 1.351(13) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C32 O6 0.979(16) 3_577
C32 C31 1.492(14) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C25 C26 1.450(17) .
C25 H25C 0.9700 .
C25 H25D 0.9700 .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C32' C31' 1.470(17) .
C32' O6 1.63(3) 3_577
C32' H32C 0.9700 .
C32' H32D 0.9700 .
C25' C26' 1.58(3) .
C25' H25A 0.9700 .
C25' H25B 0.9700 .
C26' C27' 1.3900 .
C26' C31' 1.3900 .
C27' C28' 1.3900 .
C27' H27' 0.9300 .
C28' C29' 1.3900 .
C28' H28' 0.9300 .
C29' C30' 1.3900 .
C29' H29' 0.9300 .
C30' C31' 1.3900 .
C30' H30' 0.9300 .
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
O1 Zn1 N1 C1 -158.3(9) . .
O4 Zn1 N1 C1 -50.7(9) . .
N2 Zn1 N1 C1 99.6(9) . .
O5 Zn1 N1 C1 8.5(9) . .
C11 Zn1 N1 C1 -20.0(10) . .
O1 Zn1 N1 C5 31.0(8) . .
O4 Zn1 N1 C5 138.6(8) . .
N2 Zn1 N1 C5 -71.2(8) . .
O5 Zn1 N1 C5 -162.2(8) . .
C11 Zn1 N1 C5 169.3(8) . .
O1 Zn1 N2 C6 173.3(8) . .
N1 Zn1 N2 C6 -90.1(8) . .
O4 Zn1 N2 C6 33.6(10) . .
O5 Zn1 N2 C6 9.9(8) . .
C11 Zn1 N2 C6 21.3(9) . .
O1 Zn1 N2 C10 -15.1(8) . .
N1 Zn1 N2 C10 81.5(8) . .
O4 Zn1 N2 C10 -154.8(8) . .
O5 Zn1 N2 C10 -178.4(8) . .
C11 Zn1 N2 C10 -167.1(8) . .
N1 Zn1 O1 C18 -174.0(7) . .
O4 Zn1 O1 C18 78.2(7) . .
N2 Zn1 O1 C18 -79.2(7) . .
O5 Zn1 O1 C18 45.9(12) . .
C11 Zn1 O1 C18 66.0(9) . .
O1 Zn1 O4 C11 -161.7(9) . .
N1 Zn1 O4 C11 97.7(9) . .
N2 Zn1 O4 C11 -22.7(12) . .
O5 Zn1 O4 C11 5.5(8) . .
O1 Zn1 O5 C11 31.8(14) . .
N1 Zn1 O5 C11 -107.8(9) . .
O4 Zn1 O5 C11 -5.7(9) . .
N2 Zn1 O5 C11 158.5(9) . .
C5 N1 C1 C2 0.3(17) . .
Zn1 N1 C1 C2 -170.6(9) . .
N1 C1 C2 C3 -1.2(19) . .
C1 C2 C3 C4 -0.4(18) . .
C1 C2 C3 C3 -179.4(13) . 3_566
C2 C3 C4 C5 2.7(18) . .
C3 C3 C4 C5 -178.4(12) 3_566 .
C1 N1 C5 C4 2.1(16) . .
Zn1 N1 C5 C4 173.6(8) . .
C3 C4 C5 N1 -3.7(18) . .
C10 N2 C6 C7 -3.3(16) . .
Zn1 N2 C6 C7 168.8(9) . .
N2 C6 C7 C8 1.3(19) . .
C6 C7 C8 C9 2.2(18) . .
C6 C7 C8 C8 -175.8(12) . 3_667
C7 C8 C9 C10 -3.6(18) . .
C8 C8 C9 C10 174.5(12) 3_667 .
C6 N2 C10 C9 1.8(16) . .
Zn1 N2 C10 C9 -170.3(9) . .
C8 C9 C10 N2 1.7(19) . .
Zn1 O5 C11 O4 9.4(14) . .
Zn1 O5 C11 C12 -179.1(13) . .
Zn1 O4 C11 O5 -9.7(15) . .
Zn1 O4 C11 C12 178.7(12) . .
O1 Zn1 C11 O5 -165.4(7) . .
N1 Zn1 C11 O5 79.0(9) . .
O4 Zn1 C11 O5 170.2(15) . .
N2 Zn1 C11 O5 -24.2(10) . .
O1 Zn1 C11 O4 24.4(11) . .
N1 Zn1 C11 O4 -91.1(9) . .
N2 Zn1 C11 O4 165.6(8) . .
O5 Zn1 C11 O4 -170.2(15) . .
O1 Zn1 C11 C12 -5(26) . .
N1 Zn1 C11 C12 -120(25) . .
O4 Zn1 C11 C12 -29(25) . .
N2 Zn1 C11 C12 136(25) . .
O5 Zn1 C11 C12 161(26) . .
O5 C11 C12 C13 8(2) . .
O4 C11 C12 C13 179.5(15) . .
Zn1 C11 C12 C13 -152(25) . .
O5 C11 C12 C17 -175.9(14) . .
O4 C11 C12 C17 -5(2) . .
Zn1 C11 C12 C17 24(26) . .
C17 C12 C13 C14 5(2) . .
C11 C12 C13 C14 -179.1(14) . .
C12 C13 C14 C15 -8(3) . .
C13 C14 C15 C16 5(2) . .
C13 C14 C15 O6 177.9(14) . .
C32 O6 C15 C14 44(4) 3_577 .
C32' O6 C15 C14 33(2) 3_577 .
C32 O6 C15 C16 -143(3) 3_577 .
C32' O6 C15 C16 -154.5(17) 3_577 .
C14 C15 C16 C17 -1(3) . .
O6 C15 C16 C17 -174.1(14) . .
C13 C12 C17 C16 0(2) . .
C11 C12 C17 C16 -175.9(14) . .
C15 C16 C17 C12 -2(3) . .
Zn1 O1 C18 O2 4.9(12) . .
Zn1 O1 C18 C19 -177.5(6) . .
O2 C18 C19 C20 -171.3(9) . .
O1 C18 C19 C20 10.9(13) . .
O2 C18 C19 C24 9.0(13) . .
O1 C18 C19 C24 -168.8(9) . .
C24 C19 C20 C21 0.2(14) . .
C18 C19 C20 C21 -179.5(8) . .
C19 C20 C21 C22 0.6(15) . .
C25 O3 C22 C21 -177.4(12) . .
C25' O3 C22 C21 36(2) . .
C25 O3 C22 C23 -1.5(18) . .
C25' O3 C22 C23 -148.3(19) . .
C20 C21 C22 O3 176.4(8) . .
C20 C21 C22 C23 0.5(15) . .
O3 C22 C23 C24 -178.0(9) . .
C21 C22 C23 C24 -2.4(16) . .
C22 C23 C24 C19 3.3(15) . .
C20 C19 C24 C23 -2.2(14) . .
C18 C19 C24 C23 177.5(8) . .
C25' O3 C25 C26 -17(2) . .
C22 O3 C25 C26 -170.2(9) . .
O3 C25 C26 C27 -101.6(14) . .
O3 C25 C26 C31 76.3(15) . .
C31 C26 C27 C28 0.0 . .
C25 C26 C27 C28 177.9(13) . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C29 C30 C31 C26 0.0 . .
C29 C30 C31 C32 -176.9(13) . .
C27 C26 C31 C30 0.0 . .
C25 C26 C31 C30 -177.9(13) . .
C27 C26 C31 C32 176.8(13) . .
C25 C26 C31 C32 -1.1(16) . .
O6 C32 C31 C30 -128(2) 3_577 .
O6 C32 C31 C26 55(3) 3_577 .
C25 O3 C25' C26' 11(2) . .
C22 O3 C25' C26' 161.6(14) . .
O3 C25' C26' C27' 76(2) . .
O3 C25' C26' C31' -110(2) . .
C31' C26' C27' C28' 0.0 . .
C25' C26' C27' C28' 173.8(19) . .
C26' C27' C28' C29' 0.0 . .
C27' C28' C29' C30' 0.0 . .
C28' C29' C30' C31' 0.0 . .
C29' C30' C31' C26' 0.0 . .
C29' C30' C31' C32' -178.4(18) . .
C27' C26' C31' C30' 0.0 . .
C25' C26' C31' C30' -173.9(19) . .
C27' C26' C31' C32' 178(2) . .
C25' C26' C31' C32' 4(2) . .
O6 C32' C31' C30' -116.4(15) 3_577 .
O6 C32' C31' C26' 65(2) 3_577 .
