#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:26:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179631 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/95/4509593.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509593
loop_
_publ_author_name
'Mahata, Partha'
'Prabu, Manikanda'
'Natarajan, Srinivasan'
_publ_section_title
;
 Time- and Temperature-Dependent Study in the Three-Component
 Zinc-Triazolate-Oxybis(benzoate) System: Stabilization of New Topologies
;
_journal_issue                   8
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3683
_journal_paper_doi               10.1021/cg900397r
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C46 H30 N6 O17 Zn5'
_chemical_formula_weight         1265.61
_chemical_name_common            'Zinc Carboxylate'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4630(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.0444(3)
_cell_length_b                   19.1731(4)
_cell_length_c                   16.8680(3)
_cell_measurement_reflns_used    9024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.73
_cell_measurement_theta_min      1.75
_cell_volume                     4750.88(16)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω 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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26215
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.569
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Block like'
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         9024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0296
_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)+(0.0403P)²+4.3139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                7566
_reflns_number_total             9024
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900397rsup1.cif
_cod_data_source_block           Compound(III)
_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               4509593
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
Zn1 Zn 0.48558(2) 1.067232(16) 0.448059(18) 0.02332(8) Uani 1 1 d .
Zn2 Zn 0.44648(2) 0.620315(16) 0.416566(19) 0.02517(9) Uani 1 1 d .
Zn3 Zn 0.54833(2) 0.923048(16) 0.365486(18) 0.02598(9) Uani 1 1 d .
Zn4 Zn 0.62863(2) 0.372339(17) 0.299105(19) 0.02649(9) Uani 1 1 d .
Zn5 Zn 0.52892(2) 0.242891(18) 0.38988(2) 0.03222(9) Uani 1 1 d .
O1 O 1.37735(15) 1.12079(11) 0.46742(14) 0.0390(5) Uani 1 1 d .
O2 O 0.46805(14) 0.96337(10) 0.43017(11) 0.0231(4) Uani 1 1 d .
O3 O -0.43602(16) 0.59289(12) 0.17324(12) 0.0397(5) Uani 1 1 d .
O4 O 0.61974(15) 1.05642(11) 0.42847(14) 0.0380(5) Uani 1 1 d .
O5 O 0.58527(14) 1.16322(11) 0.45769(13) 0.0358(5) Uani 1 1 d .
O6 O 0.55390(15) 0.60011(11) 0.50599(12) 0.0362(5) Uani 1 1 d .
O7 O 0.33834(14) 0.60918(11) 0.46652(12) 0.0355(5) Uani 1 1 d .
O8 O 1.32713(15) 1.09227(12) 0.57841(13) 0.0379(5) Uani 1 1 d .
O9 O 1.24810(15) 0.60877(13) 0.70636(14) 0.0437(6) Uani 1 1 d .
O10 O 0.61717(17) 0.31410(13) 0.38884(15) 0.0399(6) Uani 1 1 d .
O11 O -0.44805(15) 0.70484(11) 0.20700(12) 0.0361(5) Uani 1 1 d .
O12 O 0.55859(16) 0.70538(11) 0.56088(12) 0.0388(5) Uani 1 1 d .
O13 O 0.87736(14) 0.55899(12) 0.81309(13) 0.0387(5) Uani 1 1 d .
O14 O 1.30428(16) 0.57361(13) 0.83245(16) 0.0516(6) Uani 1 1 d .
O15 O 0.28416(16) 0.62700(12) 0.33562(13) 0.0419(5) Uani 1 1 d .
O16 O -0.08722(16) 0.61570(15) 0.45944(14) 0.0538(7) Uani 1 1 d .
O17 O 0.96601(16) 1.21305(16) 0.36056(19) 0.0673(9) Uani 1 1 d .
N1 N 0.50041(17) 0.82308(12) 0.34909(14) 0.0296(5) Uani 1 1 d .
N2 N 0.42735(18) 0.80621(12) 0.28915(14) 0.0308(6) Uani 1 1 d .
N3 N 0.45734(17) 0.71586(12) 0.37130(14) 0.0297(5) Uani 1 1 d .
N4 N 0.54417(17) 0.45335(12) 0.30312(14) 0.0281(5) Uani 1 1 d .
N5 N 0.46896(16) 0.46899(12) 0.24321(13) 0.0257(5) Uani 1 1 d .
N6 N 0.47290(16) 0.54229(12) 0.34492(14) 0.0265(5) Uani 1 1 d .
C1 C 1.3156(2) 1.11536(15) 0.50660(18) 0.0301(7) Uani 1 1 d .
C2 C 1.2223(2) 1.14023(16) 0.46813(17) 0.0304(6) Uani 1 1 d .
C3 C 1.2074(2) 1.17976(19) 0.3973(2) 0.0425(8) Uani 1 1 d .
H3 H 1.2557 1.1902 0.3731 0.051 Uiso 1 1 calc R
C4 C 1.1214(2) 1.2034(2) 0.3632(2) 0.0501(10) Uani 1 1 d .
H4 H 1.1118 1.2302 0.3162 0.060 Uiso 1 1 calc R
C5 C 1.0498(2) 1.18730(18) 0.3984(2) 0.0425(8) Uani 1 1 d .
C6 C 1.0634(2) 1.14851(19) 0.4692(2) 0.0430(8) Uani 1 1 d .
H6 H 1.0149 1.1382 0.4932 0.052 Uiso 1 1 calc R
C7 C 1.1499(2) 1.12527(17) 0.50363(19) 0.0356(7) Uani 1 1 d .
H7 H 1.1595 1.0992 0.5512 0.043 Uiso 1 1 calc R
C8 C 0.8897(2) 1.1873(2) 0.3851(2) 0.0487(9) Uani 1 1 d .
C9 C 0.8459(3) 1.2295(2) 0.4293(3) 0.0627(12) Uani 1 1 d .
H9 H 0.8696 1.2732 0.4460 0.075 Uiso 1 1 calc R
C10 C 0.7663(2) 1.20711(19) 0.4493(3) 0.0540(10) Uani 1 1 d .
H10 H 0.7362 1.2358 0.4793 0.065 Uiso 1 1 calc R
C11 C 0.7313(2) 1.14210(16) 0.42458(19) 0.0338(7) Uani 1 1 d .
C12 C 0.7796(2) 1.09831(19) 0.3828(2) 0.0405(8) Uani 1 1 d .
H12 H 0.7585 1.0534 0.3688 0.049 Uiso 1 1 calc R
C13 C 0.8586(2) 1.1213(2) 0.3623(2) 0.0484(9) Uani 1 1 d .
H13 H 0.8903 1.0927 0.3334 0.058 Uiso 1 1 calc R
C14 C 0.6417(2) 1.11892(16) 0.43805(18) 0.0321(7) Uani 1 1 d .
C15 C -0.4093(2) 0.64569(16) 0.21522(16) 0.0295(6) Uani 1 1 d .
C16 C -0.3243(2) 0.63849(15) 0.28033(17) 0.0292(6) Uani 1 1 d .
C17 C -0.2692(3) 0.58062(18) 0.2820(2) 0.0488(9) Uani 1 1 d .
H17 H -0.2863 0.5459 0.2432 0.059 Uiso 1 1 calc R
C18 C -0.1899(3) 0.5731(2) 0.3392(2) 0.0564(10) Uani 1 1 d .
H18 H -0.1537 0.5338 0.3389 0.068 Uiso 1 1 calc R
C19 C -0.1640(2) 0.62410(19) 0.3971(2) 0.0408(8) Uani 1 1 d .
C20 C -0.2171(2) 0.68243(19) 0.3973(2) 0.0450(8) Uani 1 1 d .
H20 H -0.1996 0.7169 0.4364 0.054 Uiso 1 1 calc R
C21 C -0.2970(2) 0.68958(18) 0.33889(19) 0.0386(8) Uani 1 1 d .
H21 H -0.3328 0.7291 0.3389 0.046 Uiso 1 1 calc R
C22 C -0.0016(2) 0.61563(19) 0.44153(19) 0.0404(8) Uani 1 1 d .
C23 C 0.0678(2) 0.58782(18) 0.50002(19) 0.0393(8) Uani 1 1 d .
H23 H 0.0549 0.5680 0.5466 0.047 Uiso 1 1 calc R
C24 C 0.1558(2) 0.58941(17) 0.48951(19) 0.0371(7) Uani 1 1 d .
H24 H 0.2024 0.5712 0.5296 0.045 Uiso 1 1 calc R
C25 C 0.1763(2) 0.61786(16) 0.41963(18) 0.0329(7) Uani 1 1 d .
C26 C 0.1055(2) 0.6449(2) 0.3613(2) 0.0474(9) Uani 1 1 d .
H26 H 0.1179 0.6638 0.3141 0.057 Uiso 1 1 calc R
C27 C 0.0169(3) 0.6444(2) 0.3716(2) 0.0550(10) Uani 1 1 d .
H27 H -0.0297 0.6632 0.3321 0.066 Uiso 1 1 calc R
C28 C 0.2706(2) 0.61857(15) 0.40498(19) 0.0327(7) Uani 1 1 d .
C29 C 0.5865(2) 0.64334(16) 0.56046(17) 0.0288(6) Uani 1 1 d .
C30 C 0.6635(2) 0.62098(15) 0.62652(17) 0.0277(6) Uani 1 1 d .
C31 C 0.7121(2) 0.56067(17) 0.6193(2) 0.0410(8) Uani 1 1 d .
H31 H 0.6961 0.5336 0.5727 0.049 Uiso 1 1 calc R
C32 C 0.7839(2) 0.54050(18) 0.6805(2) 0.0461(9) Uani 1 1 d .
H32 H 0.8169 0.5005 0.6748 0.055 Uiso 1 1 calc R
C33 C 0.8063(2) 0.57990(16) 0.74984(18) 0.0314(7) Uani 1 1 d .
C34 C 0.7586(2) 0.63902(19) 0.75917(19) 0.0412(8) Uani 1 1 d .
H34 H 0.7738 0.6650 0.8067 0.049 Uiso 1 1 calc R
C35 C 0.6877(2) 0.65968(17) 0.69737(19) 0.0382(8) Uani 1 1 d .
H35 H 0.6557 0.7002 0.7033 0.046 Uiso 1 1 calc R
C36 C 0.9650(2) 0.56871(16) 0.80212(18) 0.0317(7) Uani 1 1 d .
C37 C 1.0339(2) 0.5390(2) 0.8591(2) 0.0453(9) Uani 1 1 d .
H37 H 1.0203 0.5139 0.9022 0.054 Uiso 1 1 calc R
C38 C 1.1228(2) 0.5465(2) 0.8521(2) 0.0474(9) Uani 1 1 d .
H38 H 1.1693 0.5266 0.8910 0.057 Uiso 1 1 calc R
C39 C 1.1442(2) 0.58322(16) 0.78783(19) 0.0348(7) Uani 1 1 d .
C40 C 1.0734(2) 0.61333(18) 0.7316(2) 0.0414(8) Uani 1 1 d .
H40 H 1.0866 0.6384 0.6883 0.050 Uiso 1 1 calc R
C41 C 0.9845(2) 0.60679(19) 0.7385(2) 0.0427(8) Uani 1 1 d .
H41 H 0.9379 0.6278 0.7007 0.051 Uiso 1 1 calc R
C42 C 1.2392(2) 0.58880(16) 0.7769(2) 0.0368(7) Uani 1 1 d .
C43 C 0.4037(2) 0.74263(15) 0.30400(18) 0.0329(7) Uani 1 1 d .
H43 H 0.3554 0.7187 0.2717 0.039 Uiso 1 1 calc R
C44 C 0.5160(2) 0.76807(15) 0.39700(17) 0.0301(6) Uani 1 1 d .
H44 H 0.5623 0.7657 0.4434 0.036 Uiso 1 1 calc R
C45 C 0.4293(2) 0.52187(15) 0.27042(16) 0.0277(6) Uani 1 1 d .
H45 H 0.3767 0.5430 0.2413 0.033 Uiso 1 1 calc R
C46 C 0.5428(2) 0.49805(15) 0.36182(17) 0.0305(7) Uani 1 1 d .
H46 H 0.5862 0.4988 0.4103 0.037 Uiso 1 1 calc R
H1 H 0.419(2) 0.9540(18) 0.408(2) 0.033(10) Uiso 1 1 d .
H2 H 0.635(2) 0.3320(16) 0.4223(18) 0.013(9) Uiso 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
O1 Zn1 O2 116.30(9) 1_455 .
O1 Zn1 O3 84.73(9) 1_455 2
O2 Zn1 O3 94.51(8) . 2
O1 Zn1 O2 95.35(8) 1_455 3_676
O2 Zn1 O2 82.89(8) . 3_676
O3 Zn1 O2 177.14(9) 2 3_676
O1 Zn1 O4 154.82(9) 1_455 .
O2 Zn1 O4 88.76(8) . .
O3 Zn1 O4 91.20(9) 2 .
O2 Zn1 O4 89.92(8) 3_676 .
O1 Zn1 O5 96.63(8) 1_455 .
O2 Zn1 O5 147.07(8) . .
O3 Zn1 O5 88.33(8) 2 .
O2 Zn1 O5 94.50(7) 3_676 .
O4 Zn1 O5 58.35(8) . .
O1 Zn1 C14 126.38(10) 1_455 .
O2 Zn1 C14 117.27(9) . .
O3 Zn1 C14 89.02(9) 2 .
O2 Zn1 C14 93.22(9) 3_676 .
O4 Zn1 C14 28.51(9) . .
O5 Zn1 C14 29.86(9) . .
O1 Zn1 Zn1 110.67(6) 1_455 3_676
O2 Zn1 Zn1 42.45(5) . 3_676
O3 Zn1 Zn1 136.95(6) 2 3_676
O2 Zn1 Zn1 40.44(5) 3_676 3_676
O4 Zn1 Zn1 89.14(6) . 3_676
O5 Zn1 Zn1 127.01(5) . 3_676
C14 Zn1 Zn1 109.73(7) . 3_676
O6 Zn2 O7 105.11(9) . .
O6 Zn2 N3 110.24(10) . .
O7 Zn2 N3 113.51(10) . .
O6 Zn2 N6 94.40(9) . .
O7 Zn2 N6 117.21(9) . .
N3 Zn2 N6 114.01(10) . .
O8 Zn3 O2 115.98(9) 3_776 .
O8 Zn3 N5 115.91(9) 3_776 2_655
O2 Zn3 N5 111.35(9) . 2_655
O8 Zn3 N1 101.55(10) 3_776 .
O2 Zn3 N1 101.77(9) . .
N5 Zn3 N1 108.45(9) 2_655 .
O9 Zn4 O10 113.68(11) 3_766 .
O9 Zn4 N2 109.98(10) 3_766 2_645
O10 Zn4 N2 97.09(11) . 2_645
O9 Zn4 N4 118.72(10) 3_766 .
O10 Zn4 N4 104.90(11) . .
N2 Zn4 N4 110.27(10) 2_645 .
O10 Zn5 O11 124.62(10) . 2_545
O10 Zn5 O12 99.99(11) . 3_666
O11 Zn5 O12 100.85(9) 2_545 3_666
O10 Zn5 O5 110.16(10) . 1_545
O11 Zn5 O5 107.80(9) 2_545 1_545
O12 Zn5 O5 112.69(9) 3_666 1_545
C1 O1 Zn1 139.5(2) . 1_655
Zn3 O2 Zn1 113.36(10) . .
Zn3 O2 Zn1 108.67(9) . 3_676
Zn1 O2 Zn1 97.11(8) . 3_676
C15 O3 Zn1 138.7(2) . 2_545
C14 O4 Zn1 96.91(19) . .
C14 O5 Zn5 125.44(19) . 1_565
C14 O5 Zn1 84.98(18) . .
Zn5 O5 Zn1 112.01(9) 1_565 .
C29 O6 Zn2 123.30(19) . .
C28 O7 Zn2 102.58(19) . .
C1 O8 Zn3 116.1(2) . 3_776
C42 O9 Zn4 113.4(2) . 3_766
Zn5 O10 Zn4 127.25(14) . .
C15 O11 Zn5 127.81(19) . 2
C29 O12 Zn5 136.9(2) . 3_666
C36 O13 C33 117.0(2) . .
C22 O16 C19 119.6(3) . .
C5 O17 C8 117.8(3) . .
C44 N1 N2 105.8(2) . .
C44 N1 Zn3 131.0(2) . .
N2 N1 Zn3 121.82(18) . .
C43 N2 N1 106.8(2) . .
C43 N2 Zn4 130.2(2) . 2_655
N1 N2 Zn4 123.04(18) . 2_655
C44 N3 C43 102.7(2) . .
C44 N3 Zn2 131.3(2) . .
C43 N3 Zn2 125.9(2) . .
C46 N4 N5 105.5(2) . .
C46 N4 Zn4 129.8(2) . .
N5 N4 Zn4 124.51(17) . .
C45 N5 N4 106.0(2) . .
C45 N5 Zn3 133.15(19) . 2_645
N4 N5 Zn3 120.03(17) . 2_645
C46 N6 C45 102.6(2) . .
C46 N6 Zn2 126.33(19) . .
C45 N6 Zn2 131.09(19) . .
O1 C1 O8 124.6(3) . .
O1 C1 C2 118.6(3) . .
O8 C1 C2 116.8(3) . .
C7 C2 C3 119.2(3) . .
C7 C2 C1 120.1(3) . .
C3 C2 C1 120.7(3) . .
C4 C3 C2 120.2(3) . .
C3 C4 C5 120.0(3) . .
C4 C5 O17 116.4(3) . .
C4 C5 C6 120.6(3) . .
O17 C5 C6 123.0(3) . .
C7 C6 C5 119.2(3) . .
C6 C7 C2 120.7(3) . .
C9 C8 C13 121.6(3) . .
C9 C8 O17 118.6(4) . .
C13 C8 O17 119.7(4) . .
C8 C9 C10 119.8(4) . .
C9 C10 C11 120.0(4) . .
C10 C11 C12 119.2(3) . .
C10 C11 C14 121.6(3) . .
C12 C11 C14 119.1(3) . .
C13 C12 C11 120.3(3) . .
C8 C13 C12 118.9(3) . .
O4 C14 O5 119.7(3) . .
O4 C14 C11 119.6(3) . .
O5 C14 C11 120.7(3) . .
O4 C14 Zn1 54.59(16) . .
O5 C14 Zn1 65.15(16) . .
C11 C14 Zn1 173.0(2) . .
O3 C15 O11 125.2(3) . .
O3 C15 C16 117.3(3) . .
O11 C15 C16 117.4(3) . .
C17 C16 C21 117.9(3) . .
C17 C16 C15 120.1(3) . .
C21 C16 C15 122.0(3) . .
C18 C17 C16 121.7(3) . .
C17 C18 C19 119.6(3) . .
C20 C19 C18 120.2(3) . .
C20 C19 O16 118.7(3) . .
C18 C19 O16 121.0(3) . .
C19 C20 C21 119.6(3) . .
C20 C21 C16 120.9(3) . .
C23 C22 C27 120.2(3) . .
C23 C22 O16 116.1(3) . .
C27 C22 O16 123.6(3) . .
C24 C23 C22 120.1(3) . .
C23 C24 C25 120.9(3) . .
C26 C25 C24 118.1(3) . .
C26 C25 C28 119.5(3) . .
C24 C25 C28 122.4(3) . .
C27 C26 C25 121.6(3) . .
C26 C27 C22 119.2(3) . .
O15 C28 O7 120.7(3) . .
O15 C28 C25 120.9(3) . .
O7 C28 C25 118.4(3) . .
O6 C29 O12 123.3(3) . .
O6 C29 C30 118.4(3) . .
O12 C29 C30 118.3(3) . .
C35 C30 C31 118.4(3) . .
C35 C30 C29 120.6(3) . .
C31 C30 C29 121.0(3) . .
C32 C31 C30 120.7(3) . .
C33 C32 C31 119.5(3) . .
C34 C33 C32 121.0(3) . .
C34 C33 O13 119.0(3) . .
C32 C33 O13 120.0(3) . .
C33 C34 C35 119.4(3) . .
C34 C35 C30 121.0(3) . .
C37 C36 C41 120.5(3) . .
C37 C36 O13 116.5(3) . .
C41 C36 O13 122.9(3) . .
C36 C37 C38 119.8(3) . .
C37 C38 C39 120.9(3) . .
C38 C39 C40 118.2(3) . .
C38 C39 C42 121.7(3) . .
C40 C39 C42 120.1(3) . .
C41 C40 C39 121.4(3) . .
C40 C41 C36 119.2(3) . .
O14 C42 O9 123.4(3) . .
O14 C42 C39 121.0(3) . .
O9 C42 C39 115.6(3) . .
N2 C43 N3 112.3(3) . .
N1 C44 N3 112.4(3) . .
N5 C45 N6 112.7(2) . .
N4 C46 N6 113.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 2.010(2) 1_455
Zn1 O2 2.0228(19) .
Zn1 O3 2.080(2) 2
Zn1 O2 2.1051(19) 3_676
Zn1 O4 2.125(2) .
Zn1 O5 2.357(2) .
Zn1 C14 2.588(3) .
Zn1 Zn1 3.0947(6) 3_676
Zn2 O6 1.996(2) .
Zn2 O7 1.998(2) .
Zn2 N3 2.005(2) .
Zn2 N6 2.016(2) .
Zn3 O8 1.931(2) 3_776
Zn3 O2 1.953(2) .
Zn3 N5 2.000(2) 2_655
Zn3 N1 2.045(2) .
Zn4 O9 1.911(2) 3_766
Zn4 O10 1.918(2) .
Zn4 N2 1.998(2) 2_645
Zn4 N4 2.017(2) .
Zn5 O10 1.907(2) .
Zn5 O11 1.956(2) 2_545
Zn5 O12 1.969(2) 3_666
Zn5 O5 1.985(2) 1_545
O1 C1 1.256(4) .
O1 Zn1 2.010(2) 1_655
O2 Zn1 2.1051(19) 3_676
O3 C15 1.251(4) .
O3 Zn1 2.080(2) 2_545
O4 C14 1.244(4) .
O5 C14 1.294(4) .
O5 Zn5 1.985(2) 1_565
O6 C29 1.256(4) .
O7 C28 1.301(4) .
O8 C1 1.266(4) .
O8 Zn3 1.931(2) 3_776
O9 C42 1.284(4) .
O9 Zn4 1.911(2) 3_766
O11 C15 1.269(4) .
O11 Zn5 1.956(2) 2
O12 C29 1.262(4) .
O12 Zn5 1.969(2) 3_666
O13 C36 1.383(4) .
O13 C33 1.396(3) .
O14 C42 1.235(4) .
O15 C28 1.241(4) .
O16 C22 1.384(4) .
O16 C19 1.393(4) .
O17 C5 1.376(4) .
O17 C8 1.392(4) .
N1 C44 1.319(4) .
N1 N2 1.362(3) .
N2 C43 1.309(4) .
N2 Zn4 1.998(2) 2_655
N3 C44 1.343(4) .
N3 C43 1.345(4) .
N4 C46 1.313(4) .
N4 N5 1.378(3) .
N5 C45 1.309(4) .
N5 Zn3 2.000(2) 2_645
N6 C46 1.333(4) .
N6 C45 1.344(3) .
C1 C2 1.491(4) .
C2 C7 1.382(4) .
C2 C3 1.391(4) .
C3 C4 1.373(5) .
C4 C5 1.374(5) .
C5 C6 1.383(5) .
C6 C7 1.379(5) .
C8 C9 1.362(6) .
C8 C13 1.374(5) .
C9 C10 1.381(5) .
C10 C11 1.382(5) .
C11 C12 1.397(5) .
C11 C14 1.483(4) .
C12 C13 1.380(5) .
C15 C16 1.501(4) .
C16 C17 1.382(5) .
C16 C21 1.389(4) .
C17 C18 1.371(5) .
C18 C19 1.378(5) .
C19 C20 1.375(5) .
C20 C21 1.387(4) .
C22 C23 1.380(5) .
C22 C27 1.384(5) .
C23 C24 1.375(5) .
C24 C25 1.392(4) .
C25 C26 1.385(4) .
C25 C28 1.491(4) .
C26 C27 1.381(5) .
C29 C30 1.487(4) .
C30 C35 1.387(4) .
C30 C31 1.388(4) .
C31 C32 1.378(4) .
C32 C33 1.372(5) .
C33 C34 1.369(5) .
C34 C35 1.378(4) .
C36 C37 1.376(4) .
C36 C41 1.381(4) .
C37 C38 1.376(5) .
C38 C39 1.388(5) .
C39 C40 1.390(4) .
C39 C42 1.484(5) .
C40 C41 1.374(5) .
