#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/06/7220628.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_7220628
loop_
_publ_author_name
'Zhao, Lun'
'Guo, Huadong'
'Tang, Dong'
'Zhang, Min'
_publ_section_title
;
 Syntheses, characterization and properties of nine novel Zn(ii)
 coordination polymers based on 4,4′-(phenylazanediyl)dibenzoic
 acid and various N-donor ligands
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5451
_journal_paper_doi               10.1039/C5CE00710K
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C44 H36 N7 O6 Zn'
_chemical_formula_weight         824.17
_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
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.498(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7273(16)
_cell_length_b                   34.677(4)
_cell_length_c                   8.2504(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      0.92
_cell_volume                     4079.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            25244
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.951
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         8013
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.1139
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1338P)²+19.1894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2970
_refine_ls_wR_factor_ref         0.3250
_reflns_number_gt                5027
_reflns_number_total             8013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00710k2.cif
_cod_data_source_block           227
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220620--7220628.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7220628
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_assembly
_atom_site_disorder_group
Zn1 Zn 0.31879(5) 0.15077(2) 1.12175(12) 0.0381(3) Uani 1 1 d . . 1
O3 O 0.2227(3) 0.11728(16) 0.9833(7) 0.0476(14) Uani 1 1 d . . 1
O4 O 0.1555(4) 0.16966(19) 0.8599(8) 0.0580(16) Uani 1 1 d . . 1
N3 N 0.4949(4) 0.22081(19) 0.9293(8) 0.0420(15) Uani 1 1 d . . 1
N1 N -0.1799(4) 0.0496(2) 0.6078(11) 0.062(2) Uani 1 1 d . . 1
N2 N 0.3837(4) 0.1888(2) 1.0054(9) 0.0452(16) Uani 1 1 d . . 1
N4 N 1.1299(5) 0.3003(2) 0.8583(9) 0.057(2) Uani 1 1 d . . 1
C24 C 0.5853(5) 0.2307(2) 0.9079(10) 0.0431(19) Uani 1 1 d . . 1
N5 N 1.2478(4) 0.3231(2) 0.7757(9) 0.0512(18) Uani 1 1 d . . 1
C13 C -0.1810(5) 0.0081(2) 0.6158(12) 0.053(2) Uani 1 1 d . . 1
C29 C 0.7616(5) 0.2507(2) 0.8701(10) 0.0431(19) Uani 1 1 d . . 1
C20 C 0.1559(5) 0.1340(3) 0.8860(10) 0.0432(19) Uani 1 1 d . . 1
C30 C 0.8569(5) 0.2626(3) 0.8570(10) 0.048(2) Uani 1 1 d . . 1
C18 C 0.0701(5) 0.1113(2) 0.8051(11) 0.046(2) Uani 1 1 d . . 1
C23 C 0.4722(5) 0.1892(2) 1.0017(11) 0.0429(19) Uani 1 1 d . . 1
H23 H 0.5144 0.1696 1.0449 0.051 Uiso 1 1 calc R . 1
C19 C 0.0601(5) 0.0735(3) 0.8562(12) 0.058(2) Uani 1 1 d . . 1
H19 H 0.1088 0.0618 0.9349 0.070 Uiso 1 1 calc R . 1
C15 C -0.0210(5) 0.0534(3) 0.7910(13) 0.061(3) Uani 1 1 d . . 1
H15 H -0.0266 0.0282 0.8263 0.073 Uiso 1 1 calc R . 1
C37 C 1.1996(6) 0.3065(3) 0.9991(12) 0.064(3) Uani 1 1 d . . 1
H37 H 1.1970 0.3017 1.1087 0.077 Uiso 1 1 calc R . 1
C17 C -0.0024(6) 0.1270(3) 0.6858(12) 0.057(2) Uani 1 1 d . . 1
H17 H 0.0031 0.1522 0.6505 0.069 Uiso 1 1 calc R . 1
C28 C 0.7373(6) 0.2128(3) 0.8725(15) 0.071(3) Uani 1 1 d . . 1
H28 H 0.7800 0.1937 0.8627 0.085 Uiso 1 1 calc R . 1
C36 C 1.1591(6) 0.3118(3) 0.7243(12) 0.060(3) Uani 1 1 d . . 1
H36 H 1.1233 0.3119 0.6141 0.072 Uiso 1 1 calc R . 1
C26 C 0.6981(6) 0.2781(3) 0.8858(14) 0.070(3) Uani 1 1 d . . 1
H26 H 0.7140 0.3040 0.8821 0.084 Uiso 1 1 calc R . 1
C12 C -0.2415(7) -0.0100(3) 0.6959(15) 0.078(3) Uani 1 1 d . . 1
H12 H -0.2813 0.0045 0.7432 0.094 Uiso 1 1 calc R . 1
C14 C -0.0947(5) 0.0698(2) 0.6737(12) 0.052(2) Uani 1 1 d . . 1
C35 C 1.0359(5) 0.2864(3) 0.8523(11) 0.056(2) Uani 1 1 d . . 1
C27 C 0.6476(7) 0.2024(3) 0.8899(14) 0.069(3) Uani 1 1 d . . 1
H27 H 0.6306 0.1765 0.8892 0.083 Uiso 1 1 calc R . 1
C10 C -0.1252(10) -0.0530(4) 0.5561(18) 0.096(4) Uani 1 1 d . . 1
H10 H -0.0842 -0.0679 0.5130 0.115 Uiso 1 1 calc R . 1
C16 C -0.0820(6) 0.1069(3) 0.6176(14) 0.067(3) Uani 1 1 d . . 1
H16 H -0.1284 0.1179 0.5327 0.080 Uiso 1 1 calc R . 1
C25 C 0.6105(6) 0.2685(3) 0.9072(13) 0.062(3) Uani 1 1 d . . 1
H25 H 0.5691 0.2878 0.9210 0.074 Uiso 1 1 calc R . 1
C11 C -0.1234(7) -0.0129(3) 0.5435(14) 0.069(3) Uani 1 1 d . . 1
H11 H -0.0838 -0.0008 0.4873 0.082 Uiso 1 1 calc R . 1
C33 C 0.9631(7) 0.3125(4) 0.814(2) 0.101(5) Uani 1 1 d . . 1
H33 H 0.9728 0.3378 0.7850 0.121 Uiso 1 1 calc R . 1
C38 C 1.2727(6) 0.3209(3) 0.9494(11) 0.056(2) Uani 1 1 d . . 1
H38 H 1.3301 0.3281 1.0191 0.067 Uiso 1 1 calc R . 1
C21 C 0.3460(5) 0.2228(3) 0.9285(12) 0.055(2) Uani 1 1 d . . 1
H21 H 0.2839 0.2306 0.9113 0.066 Uiso 1 1 calc R . 1
C32 C 0.9274(7) 0.2369(4) 0.870(2) 0.125(7) Uani 1 1 d . . 1
H32 H 0.9160 0.2108 0.8812 0.150 Uiso 1 1 calc R . 1
C22 C 0.4133(6) 0.2424(3) 0.8834(13) 0.062(3) Uani 1 1 d . . 1
H22 H 0.4067 0.2663 0.8306 0.074 Uiso 1 1 calc R . 1
C34 C 1.0165(7) 0.2490(4) 0.866(2) 0.127(7) Uani 1 1 d . . 1
H34 H 1.0637 0.2308 0.8722 0.152 Uiso 1 1 calc R . 1
C31 C 0.8747(6) 0.2997(3) 0.8206(18) 0.090(4) Uani 1 1 d . . 1
H31 H 0.8254 0.3173 0.7991 0.108 Uiso 1 1 calc R . 1
C9 C -0.2423(9) -0.0493(4) 0.7052(19) 0.102(5) Uani 1 1 d . . 1
H9 H -0.2810 -0.0617 0.7623 0.123 Uiso 1 1 calc R . 1
C8 C -0.1859(10) -0.0703(4) 0.630(2) 0.104(5) Uani 1 1 d . . 1
H8 H -0.1895 -0.0971 0.6299 0.125 Uiso 1 1 calc R . 1
C2 C -0.3707(5) 0.1214(3) 0.5492(12) 0.057(2) Uani 1 1 d . . 1
H2 H -0.3841 0.1442 0.5982 0.069 Uiso 1 1 calc R . 1
C3 C -0.2658(5) 0.0685(2) 0.5452(12) 0.052(2) Uani 1 1 d . . 1
C4 C -0.3310(6) 0.0537(3) 0.4134(11) 0.055(2) Uani 1 1 d . . 1
H4 H -0.3184 0.0305 0.3671 0.065 Uiso 1 1 calc R . 1
C1 C -0.2865(6) 0.1025(3) 0.6161(12) 0.062(3) Uani 1 1 d . . 1
H1 H -0.2439 0.1127 0.7089 0.075 Uiso 1 1 calc R . 1
C7 C -0.5243(5) 0.1287(2) 0.3362(12) 0.049(2) Uani 1 1 d . . 1
C5 C -0.4158(5) 0.0720(2) 0.3453(11) 0.050(2) Uani 1 1 d . . 1
H5 H -0.4593 0.0608 0.2564 0.060 Uiso 1 1 calc R . 1
C6 C -0.4353(5) 0.1067(2) 0.4095(10) 0.0426(18) Uani 1 1 d . . 1
O1 O -0.5359(4) 0.16106(18) 0.3932(9) 0.0622(17) Uani 1 1 d . . 1
O2 O -0.5828(3) 0.11303(16) 0.2141(8) 0.0509(15) Uani 1 1 d . . 1
N6 N -0.4247(10) -0.0580(4) 0.2082(17) 0.125(4) Uiso 1 1 d . A 1
C44 C -0.3595(14) -0.0458(7) 0.125(3) 0.150(7) Uiso 1 1 d . A 1
O5 O -0.3669(14) -0.0101(6) 0.075(3) 0.247(8) Uiso 1 1 d . A 1
C43 C -0.4869(13) -0.0360(6) 0.274(2) 0.160(7) Uiso 1 1 d . A 1
H43A H -0.5245 -0.0528 0.3228 0.240 Uiso 1 1 calc R A 1
H43B H -0.5268 -0.0212 0.1859 0.240 Uiso 1 1 calc R A 1
H43C H -0.4519 -0.0188 0.3581 0.240 Uiso 1 1 calc R A 1
C42 C -0.4090(16) -0.0961(7) 0.254(3) 0.195(9) Uiso 1 1 d . A 1
H42A H -0.4551 -0.1045 0.3109 0.292 Uiso 1 1 calc R A 1
H42B H -0.3475 -0.0988 0.3278 0.292 Uiso 1 1 calc R A 1
H42C H -0.4135 -0.1117 0.1562 0.292 Uiso 1 1 calc R A 1
N7 N -0.1858(14) 0.0778(7) 1.094(2) 0.189(8) Uiso 1 1 d . B 1
C41 C -0.290(2) 0.0815(11) 1.040(5) 0.285(17) Uiso 1 1 d D B 1
C40 C -0.1625(16) 0.0391(8) 1.120(3) 0.221(12) Uiso 1 1 d D B 1
H40A H -0.0955 0.0364 1.1508 0.332 Uiso 1 1 calc R B 1
H40B H -0.1878 0.0250 1.0183 0.332 Uiso 1 1 calc R B 1
H40C H -0.1880 0.0291 1.2074 0.332 Uiso 1 1 calc R B 1
C39 C -0.117(2) 0.1101(10) 1.092(4) 0.265(15) Uiso 1 1 d . B 1
O6 O -0.293(2) 0.1172(11) 1.068(4) 0.397(17) Uiso 1 1 d . B 1
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
O2 Zn1 O3 100.7(2) 1_656 .
O2 Zn1 N2 103.3(2) 1_656 .
O3 Zn1 N2 118.1(3) . .
O2 Zn1 N5 119.8(3) 1_656 4_466
O3 Zn1 N5 102.6(2) . 4_466
N2 Zn1 N5 112.6(3) . 4_466
C20 O3 Zn1 115.9(5) . .
C23 N3 C22 105.6(6) . .
C23 N3 C24 126.9(7) . .
C22 N3 C24 127.5(7) . .
C3 N1 C14 122.5(7) . .
C3 N1 C13 117.7(6) . .
C14 N1 C13 119.6(6) . .
C23 N2 C21 105.4(6) . .
C23 N2 Zn1 127.8(6) . .
C21 N2 Zn1 126.4(5) . .
C36 N4 C37 109.0(7) . .
C36 N4 C35 124.7(7) . .
C37 N4 C35 126.1(7) . .
C25 C24 C27 119.8(7) . .
C25 C24 N3 119.7(7) . .
C27 C24 N3 120.6(7) . .
C36 N5 C38 107.3(7) . .
C36 N5 Zn1 123.1(6) . 4_665
C38 N5 Zn1 128.4(5) . 4_665
C11 C13 C12 120.6(9) . .
C11 C13 N1 119.9(8) . .
C12 C13 N1 119.5(9) . .
C26 C29 C28 118.8(7) . .
C26 C29 C30 119.6(8) . .
C28 C29 C30 121.6(8) . .
O3 C20 O4 122.6(7) . .
O3 C20 C18 118.9(8) . .
O4 C20 C18 118.3(7) . .
C32 C30 C31 117.0(8) . .
C32 C30 C29 121.9(8) . .
C31 C30 C29 121.0(8) . .
C17 C18 C19 117.9(7) . .
C17 C18 C20 122.0(7) . .
C19 C18 C20 120.0(7) . .
N2 C23 N3 112.5(7) . .
N2 C23 H23 123.8 . .
N3 C23 H23 123.8 . .
C15 C19 C18 120.4(8) . .
C15 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C15 C14 121.2(8) . .
C19 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C38 C37 N4 106.9(8) . .
C38 C37 H37 126.6 . .
N4 C37 H37 126.6 . .
C16 C17 C18 122.0(8) . .
C16 C17 H17 119.0 . .
C18 C17 H17 119.0 . .
C29 C28 C27 120.2(9) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
N5 C36 N4 108.5(8) . .
N5 C36 H36 125.8 . .
N4 C36 H36 125.8 . .
C29 C26 C25 121.9(9) . .
C29 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C9 C12 C13 119.8(12) . .
C9 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C15 C14 C16 117.8(7) . .
C15 C14 N1 121.7(8) . .
C16 C14 N1 120.5(7) . .
C34 C35 C33 119.1(8) . .
C34 C35 N4 122.6(9) . .
C33 C35 N4 118.0(9) . .
C24 C27 C28 119.6(8) . .
C24 C27 H27 120.2 . .
C28 C27 H27 120.2 . .
C8 C10 C11 120.5(12) . .
C8 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C17 C16 C14 120.6(8) . .
C17 C16 H16 119.7 . .
C14 C16 H16 119.7 . .
C24 C25 C26 119.6(9) . .
C24 C25 H25 120.2 . .
C26 C25 H25 120.2 . .
C13 C11 C10 118.3(11) . .
C13 C11 H11 120.8 . .
C10 C11 H11 120.8 . .
C35 C33 C31 117.7(10) . .
C35 C33 H33 121.2 . .
C31 C33 H33 121.2 . .
C37 C38 N5 108.1(7) . .
C37 C38 H38 125.9 . .
N5 C38 H38 125.9 . .
C22 C21 N2 108.8(7) . .
C22 C21 H21 125.6 . .
N2 C21 H21 125.6 . .
C30 C32 C34 120.8(11) . .
C30 C32 H32 119.6 . .
C34 C32 H32 119.6 . .
C21 C22 N3 107.7(8) . .
C21 C22 H22 126.2 . .
N3 C22 H22 126.2 . .
C35 C34 C32 121.2(11) . .
C35 C34 H34 119.4 . .
C32 C34 H34 119.4 . .
C30 C31 C33 123.0(10) . .
C30 C31 H31 118.5 . .
C33 C31 H31 118.5 . .
C8 C9 C12 119.5(12) . .
C8 C9 H9 120.3 . .
C12 C9 H9 120.3 . .
C10 C8 C9 121.2(12) . .
C10 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C1 C2 C6 120.7(8) . .
C1 C2 H2 119.6 . .
C6 C2 H2 119.6 . .
C4 C3 C1 118.3(7) . .
C4 C3 N1 120.6(8) . .
C1 C3 N1 121.1(8) . .
C3 C4 C5 122.4(8) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C3 C1 C2 120.3(8) . .
C3 C1 H1 119.8 . .
C2 C1 H1 119.8 . .
O1 C7 O2 123.6(7) . .
O1 C7 C6 119.5(8) . .
O2 C7 C6 116.8(7) . .
C6 C5 C4 119.9(8) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C2 118.3(7) . .
C5 C6 C7 122.2(7) . .
C2 C6 C7 119.4(7) . .
C7 O2 Zn1 108.2(5) . 1_454
C44 N6 C42 110.1(17) . .
C44 N6 C43 128.9(17) . .
C42 N6 C43 119.8(17) . .
O5 C44 N6 116(2) . .
N6 C43 H43A 109.5 . .
N6 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N6 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N6 C42 H42A 109.5 . .
N6 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N6 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 N7 C41 109(2) . .
C40 N7 C39 125(2) . .
C41 N7 C39 125(3) . .
O6 C41 N7 96(4) . .
N7 C40 H40A 109.5 . .
N7 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N7 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 1.960(6) 1_656
Zn1 O3 1.961(5) .
Zn1 N2 2.007(6) .
Zn1 N5 2.048(7) 4_466
O3 C20 1.247(9) .
O4 C20 1.253(10) .
N3 C23 1.331(10) .
N3 C22 1.386(10) .
N3 C24 1.429(8) .
N1 C3 1.404(10) .
N1 C14 1.422(9) .
N1 C13 1.439(11) .
N2 C23 1.312(9) .
N2 C21 1.388(10) .
N4 C36 1.344(11) .
N4 C37 1.361(11) .
N4 C35 1.455(9) .
C24 C25 1.363(12) .
C24 C27 1.377(12) .
N5 C36 1.327(10) .
N5 C38 1.390(11) .
N5 Zn1 2.048(7) 4_665
C13 C11 1.363(13) .
C13 C12 1.387(13) .
C29 C26 1.363(12) .
C29 C28 1.363(12) .
C29 C30 1.494(10) .
C20 C18 1.496(10) .
C30 C32 1.352(13) .
C30 C31 1.360(13) .
C18 C17 1.370(11) .
C18 C19 1.398(11) .
C23 H23 0.9300 .
C19 C15 1.372(11) .
C19 H19 0.9300 .
C15 C14 1.383(11) .
C15 H15 0.9300 .
C37 C38 1.340(12) .
C37 H37 0.9300 .
C17 C16 1.360(12) .
C17 H17 0.9300 .
C28 C27 1.411(12) .
C28 H28 0.9300 .
C36 H36 0.9300 .
C26 C25 1.385(11) .
C26 H26 0.9300 .
C12 C9 1.366(17) .
C12 H12 0.9300 .
C14 C16 1.394(12) .
C35 C34 1.337(15) .
C35 C33 1.377(14) .
C27 H27 0.9300 .
C10 C8 1.343(18) .
C10 C11 1.397(15) .
C10 H10 0.9300 .
C16 H16 0.9300 .
C25 H25 0.9300 .
C11 H11 0.9300 .
C33 C31 1.389(12) .
C33 H33 0.9300 .
C38 H38 0.9300 .
C21 C22 1.328(11) .
C21 H21 0.9300 .
C32 C34 1.386(13) .
C32 H32 0.9300 .
C22 H22 0.9300 .
C34 H34 0.9300 .
C31 H31 0.9300 .
C9 C8 1.365(19) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C2 C1 1.390(11) .
C2 C6 1.395(11) .
C2 H2 0.9300 .
C3 C4 1.359(11) .
C3 C1 1.382(12) .
C4 C5 1.388(11) .
C4 H4 0.9300 .
C1 H1 0.9300 .
C7 O1 1.246(10) .
C7 O2 1.272(10) .
C7 C6 1.506(10) .
C5 C6 1.373(11) .
C5 H5 0.9300 .
O2 Zn1 1.960(6) 1_454
N6 C44 1.38(2) .
N6 C42 1.38(2) .
N6 C43 1.40(2) .
C44 O5 1.30(2) .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
N7 C40 1.39(3) .
N7 C41 1.49(3) .
N7 C39 1.52(3) .
C41 O6 1.26(4) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
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
O2 Zn1 O3 C20 -169.1(6) 1_656 .
N2 Zn1 O3 C20 -57.6(6) . .
N5 Zn1 O3 C20 66.8(6) 4_466 .
O2 Zn1 N2 C23 -3.7(8) 1_656 .
O3 Zn1 N2 C23 -113.8(7) . .
N5 Zn1 N2 C23 127.0(7) 4_466 .
O2 Zn1 N2 C21 -175.4(7) 1_656 .
O3 Zn1 N2 C21 74.6(8) . .
N5 Zn1 N2 C21 -44.7(8) 4_466 .
C23 N3 C24 C25 -149.1(9) . .
C22 N3 C24 C25 29.0(13) . .
C23 N3 C24 C27 30.1(13) . .
C22 N3 C24 C27 -151.8(10) . .
C3 N1 C13 C11 126.8(10) . .
C14 N1 C13 C11 -57.8(13) . .
C3 N1 C13 C12 -52.7(13) . .
C14 N1 C13 C12 122.8(10) . .
Zn1 O3 C20 O4 9.6(11) . .
Zn1 O3 C20 C18 -166.5(6) . .
C26 C29 C30 C32 168.6(12) . .
C28 C29 C30 C32 -9.1(16) . .
C26 C29 C30 C31 -15.8(15) . .
C28 C29 C30 C31 166.5(11) . .
O3 C20 C18 C17 -174.0(8) . .
O4 C20 C18 C17 9.7(13) . .
O3 C20 C18 C19 9.0(13) . .
O4 C20 C18 C19 -167.3(9) . .
C21 N2 C23 N3 0.3(10) . .
Zn1 N2 C23 N3 -172.8(5) . .
C22 N3 C23 N2 0.2(10) . .
C24 N3 C23 N2 178.6(7) . .
C17 C18 C19 C15 -1.6(15) . .
C20 C18 C19 C15 175.5(9) . .
C18 C19 C15 C14 0.1(16) . .
C36 N4 C37 C38 -1.8(12) . .
C35 N4 C37 C38 -177.2(9) . .
C19 C18 C17 C16 -0.1(15) . .
C20 C18 C17 C16 -177.1(9) . .
C26 C29 C28 C27 0.4(16) . .
C30 C29 C28 C27 178.2(9) . .
C38 N5 C36 N4 -3.9(11) . .
Zn1 N5 C36 N4 -172.4(6) 4_665 .
C37 N4 C36 N5 3.7(12) . .
C35 N4 C36 N5 179.1(9) . .
C28 C29 C26 C25 1.2(16) . .
C30 C29 C26 C25 -176.6(9) . .
C11 C13 C12 C9 1.1(17) . .
N1 C13 C12 C9 -179.4(10) . .
C19 C15 C14 C16 3.1(16) . .
C19 C15 C14 N1 -178.6(9) . .
C3 N1 C14 C15 153.9(10) . .
C13 N1 C14 C15 -21.3(15) . .
C3 N1 C14 C16 -27.9(15) . .
C13 N1 C14 C16 156.9(10) . .
C36 N4 C35 C34 104.0(14) . .
C37 N4 C35 C34 -81.3(16) . .
C36 N4 C35 C33 -69.1(15) . .
C37 N4 C35 C33 105.6(13) . .
C25 C24 C27 C28 0.6(16) . .
N3 C24 C27 C28 -178.6(9) . .
C29 C28 C27 C24 -1.3(17) . .
C18 C17 C16 C14 3.4(17) . .
C15 C14 C16 C17 -4.8(16) . .
N1 C14 C16 C17 176.9(9) . .
C27 C24 C25 C26 1.0(15) . .
N3 C24 C25 C26 -179.8(9) . .
C29 C26 C25 C24 -1.9(17) . .
C12 C13 C11 C10 -1.6(16) . .
N1 C13 C11 C10 179.0(10) . .
C8 C10 C11 C13 3.4(19) . .
C34 C35 C33 C31 11(2) . .
N4 C35 C33 C31 -175.4(11) . .
N4 C37 C38 N5 -0.6(12) . .
C36 N5 C38 C37 2.8(12) . .
Zn1 N5 C38 C37 170.5(7) 4_665 .
C23 N2 C21 C22 -0.6(11) . .
Zn1 N2 C21 C22 172.6(7) . .
C31 C30 C32 C34 8(2) . .
C29 C30 C32 C34 -176.7(13) . .
N2 C21 C22 N3 0.7(12) . .
C23 N3 C22 C21 -0.6(11) . .
C24 N3 C22 C21 -179.0(8) . .
C33 C35 C34 C32 -11(2) . .
N4 C35 C34 C32 176.0(13) . .
C30 C32 C34 C35 1(3) . .
C32 C30 C31 C33 -7(2) . .
C29 C30 C31 C33 177.2(12) . .
C35 C33 C31 C30 -2(2) . .
C13 C12 C9 C8 -2(2) . .
C11 C10 C8 C9 -5(2) . .
C12 C9 C8 C10 4(2) . .
C14 N1 C3 C4 145.5(10) . .
C13 N1 C3 C4 -39.1(14) . .
C14 N1 C3 C1 -34.8(14) . .
C13 N1 C3 C1 140.5(10) . .
C1 C3 C4 C5 1.9(15) . .
N1 C3 C4 C5 -178.4(9) . .
C4 C3 C1 C2 -2.3(15) . .
N1 C3 C1 C2 178.0(9) . .
C6 C2 C1 C3 -0.3(15) . .
C3 C4 C5 C6 1.2(15) . .
C4 C5 C6 C2 -3.8(13) . .
C4 C5 C6 C7 177.4(8) . .
C1 C2 C6 C5 3.4(14) . .
C1 C2 C6 C7 -177.7(8) . .
O1 C7 C6 C5 -175.8(8) . .
O2 C7 C6 C5 2.2(12) . .
O1 C7 C6 C2 5.3(12) . .
O2 C7 C6 C2 -176.7(8) . .
O1 C7 O2 Zn1 6.6(10) . 1_454
C6 C7 O2 Zn1 -171.3(5) . 1_454
C42 N6 C44 O5 180(2) . .
C43 N6 C44 O5 -13(3) . .
C40 N7 C41 O6 164(3) . .
C39 N7 C41 O6 -26(5) . .
