#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:57:49 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179820 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/16/7011680.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_7011680
loop_
_publ_author_name
'Chen, Ching-Huei'
'Lee, Yu-Yi'
'Liau, Bing-Chuang'
'Elango, Shanmugham'
'Chen, Jyh-Horung'
'Hsieh, Hsi-Ying'
'Liao, Feng-Ling'
'Wang, Sue-Lein'
'Hwang, Lian-Pin'
_publ_section_title
;
 Chloro(N-p-nitrobenzoylimido-meso-tetraphenylporphyrinato)iron(iii): a
 high-spin complex
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3001
_journal_page_last               3006
_journal_paper_doi               10.1039/b202842p
_journal_year                    2002
_chemical_formula_sum            'C53 H40 N6 O5 Zn'
_chemical_formula_weight         906.28
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.200(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.865(3)
_cell_length_b                   18.088(3)
_cell_length_c                   16.773(3)
_cell_measurement_reflns_used    927
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     4474.3(14)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26251
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_correction_T_min  0.6665
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1466P)²+2.5834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2432
_reflns_number_gt                6639
_reflns_number_total             9991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202842p.txt
_cod_data_source_block           sp12m
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011680
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 1.41246(3) 0.87113(3) 0.77431(3) 0.03978(18) Uani 1 1 d . . .
O1 O 1.2404(4) 0.6877(3) 0.7957(9) 0.069(3) Uani 0.67(3) 1 d P . .
O1' O 1.2753(16) 0.6859(7) 0.858(2) 0.084(9) Uani 0.33(3) 1 d P . .
O2 O 1.6793(4) 0.5254(3) 0.8373(5) 0.144(2) Uani 1 1 d . . .
O3 O 1.6125(4) 0.4806(4) 0.7200(4) 0.151(3) Uani 1 1 d . . .
O4 O 1.3611(3) 0.97921(17) 0.7801(2) 0.0697(10) Uani 1 1 d . . .
O5 O 1.2608(3) 1.0428(2) 0.6568(3) 0.0828(11) Uani 1 1 d . . .
N1 N 1.4722(2) 0.87086(17) 0.89200(19) 0.0389(7) Uani 1 1 d . . .
N2 N 1.5270(2) 0.87024(18) 0.7290(2) 0.0421(7) Uani 1 1 d . . .
N3 N 1.3337(2) 0.86111(17) 0.66405(19) 0.0375(7) Uani 1 1 d . . .
N4 N 1.2674(2) 0.83201(18) 0.83117(19) 0.0382(7) Uani 1 1 d . . .
N5 N 1.3361(2) 0.78626(18) 0.8087(2) 0.0414(7) Uani 1 1 d . . .
N6 N 1.6144(5) 0.5200(5) 0.7799(6) 0.132(3) Uani 1 1 d . . .
C1 C 1.2670(3) 0.8567(2) 0.9084(2) 0.0403(8) Uani 1 1 d . . .
C2 C 1.3409(3) 0.8547(2) 0.9704(2) 0.0411(8) Uani 1 1 d . . .
C3 C 1.4343(3) 0.8542(2) 0.9605(2) 0.0416(8) Uani 1 1 d . . .
C4 C 1.5065(3) 0.8368(2) 1.0245(2) 0.0471(9) Uani 1 1 d . . .
C5 C 1.5850(3) 0.8419(2) 0.9935(2) 0.0459(9) Uani 1 1 d . . .
C6 C 1.5646(2) 0.8641(2) 0.9104(2) 0.0400(8) Uani 1 1 d . . .
C7 C 1.6295(3) 0.8728(2) 0.8562(2) 0.0413(8) Uani 1 1 d . . .
C8 C 1.6108(2) 0.8784(2) 0.7721(2) 0.0409(8) Uani 1 1 d . . .
C9 C 1.6746(3) 0.8938(2) 0.7162(3) 0.0457(9) Uani 1 1 d . . .
C10 C 1.6287(3) 0.8919(2) 0.6417(2) 0.0452(9) Uani 1 1 d . . .
C11 C 1.5356(3) 0.8751(2) 0.6493(2) 0.0401(8) Uani 1 1 d . . .
C12 C 1.4645(3) 0.8653(2) 0.5862(2) 0.0407(8) Uani 1 1 d . . .
C13 C 1.3722(3) 0.8539(2) 0.5946(2) 0.0397(8) Uani 1 1 d . . .
C14 C 1.3036(3) 0.8316(3) 0.5309(2) 0.0490(10) Uani 1 1 d . . .
C15 C 1.2247(3) 0.8268(2) 0.5615(2) 0.0470(9) Uani 1 1 d . . .
C16 C 1.2425(2) 0.8446(2) 0.6457(2) 0.0375(8) Uani 1 1 d . . .
C17 C 1.1760(2) 0.8481(2) 0.6982(2) 0.0390(8) Uani 1 1 d . . .
C18 C 1.1906(2) 0.8535(2) 0.7824(2) 0.0383(8) Uani 1 1 d . . .
C19 C 1.1345(3) 0.8871(2) 0.8350(3) 0.0445(9) Uani 1 1 d . . .
C20 C 1.1798(3) 0.8891(2) 0.9106(2) 0.0474(9) Uani 1 1 d . . .
C21 C 1.3150(3) 0.8575(2) 1.0533(2) 0.0468(10) Uani 1 1 d . . .
C22 C 1.2498(3) 0.8085(3) 1.0750(3) 0.0551(11) Uani 1 1 d . . .
C23 C 1.2226(4) 0.8095(4) 1.1514(3) 0.0760(16) Uani 1 1 d . . .
C24 C 1.2617(5) 0.8607(4) 1.2053(3) 0.0836(19) Uani 1 1 d . . .
C25 C 1.3253(5) 0.9098(4) 1.1854(3) 0.0831(19) Uani 1 1 d . . .
C26 C 1.3525(4) 0.9086(3) 1.1095(3) 0.0607(12) Uani 1 1 d . . .
C27 C 1.7278(3) 0.8698(2) 0.8905(3) 0.0439(9) Uani 1 1 d . . .
C28 C 1.7624(3) 0.9188(3) 0.9506(3) 0.0627(12) Uani 1 1 d . . .
C29 C 1.8541(4) 0.9149(4) 0.9818(4) 0.0830(17) Uani 1 1 d . . .
C30 C 1.9093(3) 0.8629(4) 0.9506(4) 0.0861(19) Uani 1 1 d . . .
C31 C 1.8758(3) 0.8154(4) 0.8929(4) 0.0748(16) Uani 1 1 d . . .
C32 C 1.7834(3) 0.8177(3) 0.8623(3) 0.0568(11) Uani 1 1 d . . .
C33 C 1.4899(3) 0.8649(2) 0.5031(2) 0.0427(9) Uani 1 1 d . . .
C34 C 1.5473(3) 0.8108(2) 0.4797(3) 0.0466(9) Uani 1 1 d . . .
C35 C 1.5713(3) 0.8106(3) 0.4025(3) 0.0582(12) Uani 1 1 d . . .
C36 C 1.5393(4) 0.8645(3) 0.3486(3) 0.0631(13) Uani 1 1 d . . .
C37 C 1.4823(4) 0.9185(3) 0.3706(3) 0.0655(13) Uani 1 1 d . . .
C38 C 1.4570(3) 0.9182(3) 0.4474(3) 0.0558(11) Uani 1 1 d . . .
C39 C 1.0789(2) 0.8523(2) 0.6628(2) 0.0417(9) Uani 1 1 d . . .
C40 C 1.0499(3) 0.9012(3) 0.6021(3) 0.0617(12) Uani 1 1 d . . .
C41 C 0.9589(3) 0.9043(4) 0.5704(3) 0.0788(17) Uani 1 1 d . . .
C42 C 0.8978(3) 0.8583(4) 0.6006(4) 0.0773(17) Uani 1 1 d . . .
C43 C 0.9250(3) 0.8103(3) 0.6607(3) 0.0648(13) Uani 1 1 d . . .
C44 C 1.0155(3) 0.8062(3) 0.6926(3) 0.0511(10) Uani 1 1 d . . .
C45 C 1.3200(3) 0.7167(2) 0.8046(3) 0.0536(11) Uani 1 1 d . . .
C46 C 1.3992(3) 0.6700(2) 0.7892(3) 0.0481(10) Uani 1 1 d . . .
C47 C 1.4724(5) 0.6713(5) 0.8484(5) 0.110(2) Uani 1 1 d . . .
C48 C 1.5436(5) 0.6233(5) 0.8463(5) 0.110(3) Uani 1 1 d . . .
C49 C 1.5356(5) 0.5745(3) 0.7849(4) 0.0861(18) Uani 1 1 d . . .
C50 C 1.4797(6) 0.5771(4) 0.7232(5) 0.124(3) Uani 1 1 d . . .
C51 C 1.3996(6) 0.6247(6) 0.7285(6) 0.152(5) Uani 1 1 d . . .
C52 C 1.3668(6) 1.0299(3) 0.8410(4) 0.093(2) Uani 1 1 d . . .
C53 C 1.2675(5) 1.0343(4) 0.5768(5) 0.103(2) Uani 1 1 d . . .
H4 H 1.3215 0.9936 0.7268 0.080 Uiso 1 1 d . . .
H5 H 1.2624 1.0971 0.6735 0.080 Uiso 1 1 d . . .
H4A H 1.4949 0.8212 1.0751 0.080 Uiso 1 1 d . . .
H5A H 1.6431 0.8305 1.0181 0.080 Uiso 1 1 d . . .
H9A H 1.7366 0.9064 0.7320 0.080 Uiso 1 1 d . . .
H10A H 1.6562 0.8983 0.5945 0.080 Uiso 1 1 d . . .
H14A H 1.3135 0.8226 0.4812 0.080 Uiso 1 1 d . . .
H15A H 1.1642 0.8148 0.5304 0.080 Uiso 1 1 d . . .
H19A H 1.0794 0.9098 0.8147 0.080 Uiso 1 1 d . . .
H20A H 1.1608 0.9095 0.9557 0.080 Uiso 1 1 d . . .
H22A H 1.2231 0.7718 1.0349 0.080 Uiso 1 1 d . . .
H23A H 1.1772 0.7726 1.1785 0.080 Uiso 1 1 d . . .
H24A H 1.2418 0.8627 1.2560 0.080 Uiso 1 1 d . . .
H25A H 1.3528 0.9466 1.2176 0.080 Uiso 1 1 d . . .
H26A H 1.3981 0.9436 1.0940 0.080 Uiso 1 1 d . . .
H28A H 1.7212 0.9541 0.9760 0.080 Uiso 1 1 d . . .
H29A H 1.8675 0.9472 1.0337 0.080 Uiso 1 1 d . . .
H30A H 1.9680 0.8709 0.9722 0.080 Uiso 1 1 d . . .
H31A H 1.9164 0.7738 0.8739 0.080 Uiso 1 1 d . . .
H32A H 1.7604 0.7805 0.8200 0.080 Uiso 1 1 d . . .
H34A H 1.5675 0.7713 0.5181 0.080 Uiso 1 1 d . . .
H35A H 1.6145 0.7746 0.3869 0.080 Uiso 1 1 d . . .
H36A H 1.5561 0.8612 0.2983 0.080 Uiso 1 1 d . . .
H37A H 1.4602 0.9613 0.3324 0.080 Uiso 1 1 d . . .
H38A H 1.4192 0.9518 0.4627 0.080 Uiso 1 1 d . . .
H40A H 1.0838 0.9353 0.5780 0.080 Uiso 1 1 d . . .
H41A H 0.9434 0.9414 0.5236 0.080 Uiso 1 1 d . . .
H42A H 0.8390 0.8604 0.5786 0.080 Uiso 1 1 d . . .
H43A H 0.8859 0.7784 0.6841 0.080 Uiso 1 1 d . . .
H44A H 1.0380 0.7731 0.7377 0.080 Uiso 1 1 d . . .
H47A H 1.4726 0.7069 0.8924 0.080 Uiso 1 1 d . . .
H48A H 1.5989 0.6262 0.8868 0.080 Uiso 1 1 d . . .
H50A H 1.4904 0.5511 0.6731 0.080 Uiso 1 1 d . . .
H51A H 1.3372 0.6239 0.6814 0.080 Uiso 1 1 d . . .
H52A H 1.3983 1.0652 0.8285 0.080 Uiso 1 1 d . . .
H52B H 1.3949 1.0075 0.8913 0.080 Uiso 1 1 d . . .
H52C H 1.3072 1.0466 0.8509 0.080 Uiso 1 1 d . . .
H53A H 1.2402 0.9872 0.5616 0.080 Uiso 1 1 d . . .
H53B H 1.3307 1.0355 0.5662 0.080 Uiso 1 1 d . . .
H53C H 1.2368 1.0742 0.5447 0.080 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
_geom_angle_publ_flag
N2 Zn1 N5 130.50(13) . . ?
N2 Zn1 N1 94.62(13) . . ?
N5 Zn1 N1 85.17(13) . . ?
N2 Zn1 N3 94.30(13) . . ?
N5 Zn1 N3 85.06(13) . . ?
N1 Zn1 N3 169.66(12) . . ?
N2 Zn1 O4 111.42(15) . . ?
N5 Zn1 O4 117.97(14) . . ?
N1 Zn1 O4 94.22(12) . . ?
N3 Zn1 O4 87.38(12) . . ?
O1' O1 C45 65.7(7) . . ?
O1 O1' C45 63.7(13) . . ?
C52 O4 Zn1 131.9(4) . . ?
C6 N1 C3 107.2(3) . . ?
C6 N1 Zn1 120.9(3) . . ?
C3 N1 Zn1 128.9(2) . . ?
C11 N2 C8 108.8(3) . . ?
C11 N2 Zn1 125.1(3) . . ?
C8 N2 Zn1 125.1(3) . . ?
C13 N3 C16 107.0(3) . . ?
C13 N3 Zn1 121.3(2) . . ?
C16 N3 Zn1 130.3(3) . . ?
C1 N4 C18 111.6(3) . . ?
C1 N4 N5 122.4(3) . . ?
C18 N4 N5 125.8(3) . . ?
C45 N5 N4 117.1(3) . . ?
C45 N5 Zn1 146.4(3) . . ?
N4 N5 Zn1 94.7(2) . . ?
O3 N6 O2 126.7(7) . . ?
O3 N6 C49 118.3(8) . . ?
O2 N6 C49 114.7(9) . . ?
N4 C1 C2 126.2(3) . . ?
N4 C1 C20 105.7(3) . . ?
C2 C1 C20 127.9(4) . . ?
C1 C2 C3 126.5(4) . . ?
C1 C2 C21 114.7(3) . . ?
C3 C2 C21 118.7(4) . . ?
N1 C3 C2 127.3(3) . . ?
N1 C3 C4 108.9(3) . . ?
C2 C3 C4 123.8(4) . . ?
C5 C4 C3 107.2(3) . . ?
C4 C5 C6 107.8(3) . . ?
N1 C6 C7 126.1(4) . . ?
N1 C6 C5 108.9(3) . . ?
C7 C6 C5 124.9(3) . . ?
C8 C7 C6 125.9(4) . . ?
C8 C7 C27 116.5(4) . . ?
C6 C7 C27 117.4(4) . . ?
N2 C8 C7 125.1(3) . . ?
N2 C8 C9 107.9(3) . . ?
C7 C8 C9 127.0(4) . . ?
C10 C9 C8 107.4(3) . . ?
C9 C10 C11 107.8(4) . . ?
N2 C11 C12 125.1(3) . . ?
N2 C11 C10 108.1(3) . . ?
C12 C11 C10 126.8(4) . . ?
C11 C12 C13 126.2(4) . . ?
C11 C12 C33 116.7(3) . . ?
C13 C12 C33 117.1(3) . . ?
N3 C13 C12 125.9(3) . . ?
N3 C13 C14 109.1(3) . . ?
C12 C13 C14 125.0(4) . . ?
C15 C14 C13 107.8(3) . . ?
C14 C15 C16 107.4(3) . . ?
N3 C16 C17 126.7(3) . . ?
N3 C16 C15 108.7(3) . . ?
C17 C16 C15 124.6(3) . . ?
C18 C17 C16 126.9(3) . . ?
C18 C17 C39 114.6(3) . . ?
C16 C17 C39 118.3(3) . . ?
N4 C18 C17 126.2(3) . . ?
N4 C18 C19 105.0(3) . . ?
C17 C18 C19 128.6(4) . . ?
C20 C19 C18 109.2(3) . . ?
C19 C20 C1 108.1(4) . . ?
C26 C21 C22 118.6(4) . . ?
C26 C21 C2 121.9(4) . . ?
C22 C21 C2 119.5(4) . . ?
C23 C22 C21 121.7(5) . . ?
C24 C23 C22 117.9(6) . . ?
C25 C24 C23 121.7(5) . . ?
C24 C25 C26 120.3(5) . . ?
C25 C26 C21 119.8(5) . . ?
C32 C27 C28 120.1(4) . . ?
C32 C27 C7 119.4(4) . . ?
C28 C27 C7 120.5(4) . . ?
C27 C28 C29 119.6(5) . . ?
C30 C29 C28 119.0(5) . . ?
C31 C30 C29 121.3(5) . . ?
C30 C31 C32 120.1(5) . . ?
C27 C32 C31 119.8(5) . . ?
C34 C33 C38 118.4(4) . . ?
C34 C33 C12 120.4(4) . . ?
C38 C33 C12 121.1(4) . . ?
C35 C34 C33 120.5(4) . . ?
C36 C35 C34 120.2(4) . . ?
C37 C36 C35 120.2(4) . . ?
C36 C37 C38 119.7(5) . . ?
C37 C38 C33 120.9(4) . . ?
C40 C39 C44 119.1(4) . . ?
C40 C39 C17 121.7(4) . . ?
C44 C39 C17 119.2(4) . . ?
C39 C40 C41 120.6(5) . . ?
C42 C41 C40 119.3(5) . . ?
C43 C42 C41 120.9(4) . . ?
C42 C43 C44 120.4(5) . . ?
C43 C44 C39 119.6(4) . . ?
N5 C45 O1 124.8(5) . . ?
N5 C45 O1' 119.3(9) . . ?
O1 C45 O1' 50.6(11) . . ?
N5 C45 C46 114.6(4) . . ?
O1 C45 C46 118.8(4) . . ?
O1' C45 C46 111.0(8) . . ?
C51 C46 C47 119.4(5) . . ?
C51 C46 C45 124.6(5) . . ?
C47 C46 C45 115.6(5) . . ?
C48 C47 C46 120.9(7) . . ?
C49 C48 C47 116.0(7) . . ?
C50 C49 C48 126.5(6) . . ?
C50 C49 N6 114.4(7) . . ?
C48 C49 N6 117.6(7) . . ?
C49 C50 C51 115.5(7) . . ?
C46 C51 C50 119.6(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 1.951(3) . ?
Zn1 N5 2.035(3) . ?
Zn1 N1 2.061(3) . ?
Zn1 N3 2.069(3) . ?
Zn1 O4 2.106(3) . ?
O1 O1' 1.11(3) . ?
O1 C45 1.285(7) . ?
O1' C45 1.306(16) . ?
O2 N6 1.278(10) . ?
O3 N6 1.229(10) . ?
O4 C52 1.367(6) . ?
O5 C53 1.367(9) . ?
N1 C6 1.374(5) . ?
N1 C3 1.375(5) . ?
N2 C11 1.361(5) . ?
N2 C8 1.367(5) . ?
N3 C13 1.367(5) . ?
N3 C16 1.384(4) . ?
N4 C1 1.371(5) . ?
N4 C18 1.376(5) . ?
N4 N5 1.402(4) . ?
N5 C45 1.281(5) . ?
N6 C49 1.541(9) . ?
C1 C2 1.416(5) . ?
C1 C20 1.427(5) . ?
C2 C3 1.419(5) . ?
C2 C21 1.489(5) . ?
C3 C4 1.453(5) . ?
C4 C5 1.340(6) . ?
C5 C6 1.446(6) . ?
C6 C7 1.415(6) . ?
C7 C8 1.408(6) . ?
C7 C27 1.502(5) . ?
C8 C9 1.442(6) . ?
C9 C10 1.347(6) . ?
C10 C11 1.438(5) . ?
C11 C12 1.409(6) . ?
C12 C13 1.412(5) . ?
C12 C33 1.489(6) . ?
C13 C14 1.439(5) . ?
C14 C15 1.342(6) . ?
C15 C16 1.440(5) . ?
C16 C17 1.406(5) . ?
C17 C18 1.404(5) . ?
C17 C39 1.493(5) . ?
C18 C19 1.424(5) . ?
C19 C20 1.360(6) . ?
C21 C26 1.388(6) . ?
C21 C22 1.394(6) . ?
C22 C23 1.390(6) . ?
C23 C24 1.372(10) . ?
C24 C25 1.369(10) . ?
C25 C26 1.383(8) . ?
C27 C32 1.376(6) . ?
C27 C28 1.391(6) . ?
C28 C29 1.398(7) . ?
C29 C30 1.394(9) . ?
C30 C31 1.342(9) . ?
C31 C32 1.406(7) . ?
C33 C34 1.387(6) . ?
C33 C38 1.389(6) . ?
C34 C35 1.385(6) . ?
C35 C36 1.374(7) . ?
C36 C37 1.373(8) . ?
C37 C38 1.386(7) . ?
C39 C40 1.375(6) . ?
C39 C44 1.398(6) . ?
C40 C41 1.391(6) . ?
C41 C42 1.374(8) . ?
C42 C43 1.354(8) . ?
C43 C44 1.386(6) . ?
C45 C46 1.498(5) . ?
C46 C51 1.307(9) . ?
C46 C47 1.378(9) . ?
C47 C48 1.373(9) . ?
C48 C49 1.351(10) . ?
C49 C50 1.244(10) . ?
C50 C51 1.481(10) . ?
