#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:32 +0100 (vie 25 de mar de 2016) $
#$Revision: 179805 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/01/7010187.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_7010187
loop_
_publ_author_name
'Foster, Caroline L.'
'Liu, Xiaoming'
'Kilner, Colin A.'
'Thornton-Pett, Mark'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Complexes of 2-hydroxy-5-methyl-1,4-benzoquinone as models for the
 'TPQ-on' form of copper amine oxidases
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4563
_journal_paper_doi               10.1039/b006700h
_journal_year                    2000
_chemical_formula_moiety         '[C52 H39 B N6 O3 Zn]'
_chemical_formula_sum            'C52 H39 B N6 O3 Zn'
_chemical_formula_weight         872.07
_chemical_name_systematic
; 
[Hydrido-tris-(3,5-diphenylpyrazolyl)borato][2-hydroxy-5-methyl-
benzoquinonato]zinc(II) 
;
_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                 105.775(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1926(9)
_cell_length_b                   10.0741(5)
_cell_length_c                   26.6057(11)
_cell_measurement_reflns_used    26956
_cell_measurement_temperature    293(2)
_cell_volume                     4434.6(4)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'ORTEX (McArdle, 1995)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Nonius KappaCCD area detector diffractometer'
_diffrn_measurement_method
;
   Detector set at 30mm from sample with different 2theta offsets 
   1 degree phi exposures for chi=0 degree settings
   1 degree omega exposures for chi=90 degree settings
;
_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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0667
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26956
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.8538
_exptl_absorpt_correction_T_min  0.6700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the program SORTAV
 See R.H. Blessing, Acta Cryst (1995), A51, 33-38 
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0855P)²+0.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                5347
_reflns_number_total             8001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006700h.txt
_cod_data_source_block           clf56
_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_cell_volume        4434.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7010187
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 0.73779(2) 0.97316(4) 0.833749(14) 0.05638(16) Uani 1 1 d . . .
N2 N 0.83272(17) 0.8368(3) 0.83459(10) 0.0546(7) Uani 1 1 d . . .
N3 N 0.82827(16) 0.7968(3) 0.78430(10) 0.0524(6) Uani 1 1 d . . .
C4 C 0.8887(2) 0.7094(4) 0.78510(13) 0.0589(9) Uani 1 1 d . . .
C5 C 0.9333(2) 0.6955(4) 0.83605(14) 0.0697(10) Uani 1 1 d . . .
H5 H 0.9792 0.6434 0.8483 0.084 Uiso 1 1 calc R . .
C6 C 0.8967(2) 0.7742(4) 0.86593(13) 0.0604(9) Uani 1 1 d . . .
C7 C 0.9006(2) 0.6454(4) 0.73795(14) 0.0647(10) Uani 1 1 d . . .
C8 C 0.9784(3) 0.6358(5) 0.73225(17) 0.0917(15) Uani 1 1 d . . .
H8 H 1.0214 0.6730 0.7573 0.110 Uiso 1 1 calc R . .
C9 C 0.9922(4) 0.5719(6) 0.6898(2) 0.1110(19) Uani 1 1 d . . .
H9 H 1.0447 0.5636 0.6871 0.133 Uiso 1 1 calc R . .
C10 C 0.9305(4) 0.5212(5) 0.6522(2) 0.1036(18) Uani 1 1 d . . .
H10 H 0.9406 0.4802 0.6233 0.124 Uiso 1 1 calc R . .
C11 C 0.8521(4) 0.5297(4) 0.65627(18) 0.0885(14) Uani 1 1 d . . .
H11 H 0.8096 0.4950 0.6301 0.106 Uiso 1 1 calc R . .
C12 C 0.8371(3) 0.5904(4) 0.69975(16) 0.0744(11) Uani 1 1 d . . .
H12 H 0.7847 0.5940 0.7032 0.089 Uiso 1 1 calc R . .
C13 C 0.9240(2) 0.7930(4) 0.92351(14) 0.0637(9) Uani 1 1 d . . .
C14 C 1.0066(3) 0.7950(5) 0.94837(17) 0.0903(13) Uani 1 1 d . . .
H14 H 1.0432 0.7827 0.9287 0.108 Uiso 1 1 calc R . .
C15 C 1.0354(4) 0.8149(6) 1.00181(19) 0.1066(16) Uani 1 1 d . . .
H15 H 1.0907 0.8196 1.0176 0.128 Uiso 1 1 calc R . .
C16 C 0.9816(3) 0.8273(6) 1.03086(18) 0.1016(16) Uani 1 1 d . . .
H16 H 1.0005 0.8354 1.0670 0.122 Uiso 1 1 calc R . .
C17 C 0.9012(3) 0.8281(5) 1.00798(17) 0.0969(15) Uani 1 1 d . . .
H17 H 0.8653 0.8408 1.0282 0.116 Uiso 1 1 calc R . .
C18 C 0.8717(3) 0.8098(4) 0.95403(16) 0.0794(11) Uani 1 1 d . . .
H18 H 0.8162 0.8089 0.9386 0.095 Uiso 1 1 calc R . .
N19 N 0.65824(16) 0.8561(3) 0.78099(10) 0.0556(7) Uani 1 1 d . . .
N20 N 0.68278(16) 0.8401(3) 0.73618(10) 0.0537(7) Uani 1 1 d . . .
C21 C 0.6259(2) 0.7692(4) 0.70062(13) 0.0631(9) Uani 1 1 d . . .
C22 C 0.5649(2) 0.7394(4) 0.72275(14) 0.0692(10) Uani 1 1 d . . .
H22 H 0.5182 0.6916 0.7075 0.083 Uiso 1 1 calc R . .
C23 C 0.5867(2) 0.7946(4) 0.77276(13) 0.0591(8) Uani 1 1 d . . .
C24 C 0.6332(2) 0.7377(4) 0.64800(14) 0.0711(10) Uani 1 1 d . . .
C25 C 0.6120(3) 0.6131(6) 0.62695(19) 0.0979(15) Uani 1 1 d . . .
H25 H 0.5930 0.5501 0.6463 0.117 Uiso 1 1 calc R . .
C26 C 0.6186(4) 0.5803(8) 0.5782(2) 0.129(2) Uani 1 1 d . . .
H26 H 0.6025 0.4969 0.5642 0.155 Uiso 1 1 calc R . .
C27 C 0.6488(4) 0.6713(9) 0.5505(2) 0.131(2) Uani 1 1 d . . .
H27 H 0.6564 0.6476 0.5184 0.157 Uiso 1 1 calc R . .
C28 C 0.6681(3) 0.7962(7) 0.56910(17) 0.1028(16) Uani 1 1 d . . .
H28 H 0.6865 0.8585 0.5492 0.123 Uiso 1 1 calc R . .
C29 C 0.6601(3) 0.8299(5) 0.61770(14) 0.0804(12) Uani 1 1 d . . .
H29 H 0.6730 0.9154 0.6304 0.096 Uiso 1 1 calc R . .
C30 C 0.5419(2) 0.7826(4) 0.81247(14) 0.0679(10) Uani 1 1 d . . .
C31 C 0.4626(3) 0.7407(7) 0.79765(19) 0.113(2) Uani 1 1 d . . .
H31 H 0.4375 0.7258 0.7625 0.135 Uiso 1 1 calc R . .
C32 C 0.4195(3) 0.7202(7) 0.8341(2) 0.124(2) Uani 1 1 d . . .
H32 H 0.3665 0.6899 0.8232 0.149 Uiso 1 1 calc R . .
C33 C 0.4534(3) 0.7437(6) 0.8844(2) 0.1063(18) Uani 1 1 d . . .
H33 H 0.4242 0.7302 0.9087 0.128 Uiso 1 1 calc R . .
C34 C 0.5307(4) 0.7874(6) 0.90016(19) 0.1112(18) Uani 1 1 d . . .
H34 H 0.5540 0.8056 0.9353 0.133 Uiso 1 1 calc R . .
C35 C 0.5756(3) 0.8052(5) 0.86441(16) 0.0907(14) Uani 1 1 d . . .
H35 H 0.6292 0.8329 0.8760 0.109 Uiso 1 1 calc R . .
N36 N 0.77478(17) 1.0874(3) 0.78222(10) 0.0545(7) Uani 1 1 d . . .
N37 N 0.78887(16) 1.0185(3) 0.74127(10) 0.0518(6) Uani 1 1 d . . .
C38 C 0.8094(2) 1.1040(4) 0.70775(13) 0.0559(8) Uani 1 1 d . . .
C39 C 0.8075(2) 1.2297(4) 0.72722(15) 0.0650(9) Uani 1 1 d . . .
H39 H 0.8181 1.3085 0.7121 0.078 Uiso 1 1 calc R . .
C40 C 0.7867(2) 1.2166(4) 0.77400(14) 0.0595(8) Uani 1 1 d . . .
C41 C 0.8324(2) 1.0619(4) 0.66054(14) 0.0592(9) Uani 1 1 d . . .
C42 C 0.8006(3) 1.1281(5) 0.61382(15) 0.0780(11) Uani 1 1 d . . .
H42 H 0.7637 1.1966 0.6121 0.094 Uiso 1 1 calc R . .
C43 C 0.8236(3) 1.0926(6) 0.56995(17) 0.0954(15) Uani 1 1 d . . .
H43 H 0.8031 1.1388 0.5389 0.114 Uiso 1 1 calc R . .
C44 C 0.8765(4) 0.9894(5) 0.5717(2) 0.0967(16) Uani 1 1 d . . .
H44 H 0.8909 0.9650 0.5418 0.116 Uiso 1 1 calc R . .
C45 C 0.9080(3) 0.9226(5) 0.61743(19) 0.0865(13) Uani 1 1 d . . .
H45 H 0.9435 0.8523 0.6184 0.104 Uiso 1 1 calc R . .
C46 C 0.8870(3) 0.9596(4) 0.66268(16) 0.0699(10) Uani 1 1 d . . .
H46 H 0.9096 0.9158 0.6940 0.084 Uiso 1 1 calc R . .
C47 C 0.7795(2) 1.3184(4) 0.81254(15) 0.0664(9) Uani 1 1 d . . .
C48 C 0.7331(3) 1.4306(4) 0.79594(19) 0.0831(12) Uani 1 1 d . . .
H48 H 0.7078 1.4433 0.7607 0.100 Uiso 1 1 calc R . .
C49 C 0.7248(4) 1.5237(5) 0.8324(3) 0.1064(18) Uani 1 1 d . . .
H49 H 0.6924 1.5979 0.8216 0.128 Uiso 1 1 calc R . .
C50 C 0.7632(4) 1.5080(5) 0.8837(3) 0.1070(18) Uani 1 1 d . . .
H50 H 0.7573 1.5716 0.9077 0.128 Uiso 1 1 calc R . .
C51 C 0.8105(4) 1.3998(6) 0.9003(2) 0.1029(16) Uani 1 1 d . . .
H51 H 0.8370 1.3894 0.9355 0.124 Uiso 1 1 calc R . .
C52 C 0.8188(3) 1.3060(5) 0.86455(18) 0.0904(13) Uani 1 1 d . . .
H52 H 0.8518 1.2327 0.8759 0.108 Uiso 1 1 calc R . .
B53 B 0.7717(2) 0.8682(4) 0.73708(14) 0.0500(8) Uani 1 1 d . . .
H53 H 0.7817 0.8344 0.7048 0.060 Uiso 1 1 calc R . .
O54 O 0.74506(19) 1.0061(3) 0.90565(10) 0.0790(8) Uani 1 1 d . . .
O55 O 0.63682(16) 1.1367(3) 0.83278(10) 0.0751(7) Uani 1 1 d . . .
O56 O 0.6514(2) 1.2378(4) 1.02957(13) 0.1223(14) Uani 1 1 d . . .
C57 C 0.7021(2) 1.0940(4) 0.92069(14) 0.0670(10) Uani 1 1 d . . .
C58 C 0.6442(2) 1.1700(4) 0.87825(14) 0.0650(9) Uani 1 1 d . . .
C59 C 0.5989(3) 1.2785(5) 0.89242(19) 0.0842(12) Uani 1 1 d . . .
H59 H 0.5679 1.3329 0.8663 0.101 Uiso 1 1 calc R . .
C60 C 0.6008(3) 1.3019(5) 0.94191(19) 0.0852(13) Uani 1 1 d . . .
C61 C 0.6522(3) 1.2184(5) 0.98389(17) 0.0828(13) Uani 1 1 d . . .
C62 C 0.7039(3) 1.1205(5) 0.97093(15) 0.0817(12) Uani 1 1 d . . .
H62 H 0.7397 1.0739 0.9976 0.098 Uiso 1 1 calc R . .
C63 C 0.5545(4) 1.4134(7) 0.9575(3) 0.132(2) Uani 1 1 d . . .
H63A H 0.5639 1.4134 0.9948 0.158 Uiso 1 1 calc R . .
H63B H 0.4978 1.4019 0.9411 0.158 Uiso 1 1 calc R . .
H63C H 0.5722 1.4963 0.9466 0.158 Uiso 1 1 calc R . .
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'
B B 0.0013 0.0007 '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
O54 Zn1 N36 129.28(13) . . ?
O54 Zn1 N19 129.50(13) . . ?
N36 Zn1 N19 97.91(11) . . ?
O54 Zn1 N2 105.07(11) . . ?
N36 Zn1 N2 89.60(10) . . ?
N19 Zn1 N2 90.16(11) . . ?
O54 Zn1 O55 74.98(10) . . ?
N36 Zn1 O55 87.81(10) . . ?
N19 Zn1 O55 92.39(10) . . ?
N2 Zn1 O55 176.59(11) . . ?
C6 N2 N3 106.6(3) . . ?
C6 N2 Zn1 143.7(2) . . ?
N3 N2 Zn1 109.76(19) . . ?
C4 N3 N2 109.5(3) . . ?
C4 N3 B53 128.7(3) . . ?
N2 N3 B53 120.7(3) . . ?
N3 C4 C5 107.5(3) . . ?
N3 C4 C7 123.6(3) . . ?
C5 C4 C7 128.9(3) . . ?
C4 C5 C6 106.9(3) . . ?
N2 C6 C5 109.5(3) . . ?
N2 C6 C13 123.7(3) . . ?
C5 C6 C13 126.7(3) . . ?
C12 C7 C8 118.7(4) . . ?
C12 C7 C4 122.4(3) . . ?
C8 C7 C4 118.9(4) . . ?
C9 C8 C7 120.5(5) . . ?
C10 C9 C8 120.7(5) . . ?
C9 C10 C11 120.4(4) . . ?
C10 C11 C12 119.8(5) . . ?
C7 C12 C11 119.7(4) . . ?
C18 C13 C14 117.6(4) . . ?
C18 C13 C6 123.4(4) . . ?
C14 C13 C6 119.0(3) . . ?
C15 C14 C13 121.5(5) . . ?
C16 C15 C14 119.1(5) . . ?
C17 C16 C15 121.0(5) . . ?
C16 C17 C18 120.2(5) . . ?
C13 C18 C17 120.6(4) . . ?
C23 N19 N20 106.7(3) . . ?
C23 N19 Zn1 142.2(2) . . ?
N20 N19 Zn1 110.9(2) . . ?
C21 N20 N19 109.3(3) . . ?
C21 N20 B53 128.7(3) . . ?
N19 N20 B53 119.9(3) . . ?
N20 C21 C22 107.8(3) . . ?
N20 C21 C24 122.8(3) . . ?
C22 C21 C24 129.4(3) . . ?
C21 C22 C23 106.5(3) . . ?
N19 C23 C22 109.6(3) . . ?
N19 C23 C30 123.8(3) . . ?
C22 C23 C30 126.5(3) . . ?
C25 C24 C29 117.7(4) . . ?
C25 C24 C21 120.0(4) . . ?
C29 C24 C21 122.4(4) . . ?
C26 C25 C24 121.4(6) . . ?
C27 C26 C25 119.3(6) . . ?
C28 C27 C26 121.0(5) . . ?
C27 C28 C29 119.5(5) . . ?
C28 C29 C24 120.9(5) . . ?
C35 C30 C31 117.1(4) . . ?
C35 C30 C23 123.5(4) . . ?
C31 C30 C23 119.3(4) . . ?
C30 C31 C32 121.4(5) . . ?
C33 C32 C31 120.5(5) . . ?
C32 C33 C34 119.7(4) . . ?
C33 C34 C35 120.8(5) . . ?
C30 C35 C34 120.6(5) . . ?
C40 N36 N37 107.1(3) . . ?
C40 N36 Zn1 138.8(2) . . ?
N37 N36 Zn1 114.1(2) . . ?
C38 N37 N36 109.6(3) . . ?
C38 N37 B53 131.0(3) . . ?
N36 N37 B53 119.0(3) . . ?
N37 C38 C39 107.6(3) . . ?
N37 C38 C41 123.7(3) . . ?
C39 C38 C41 128.7(3) . . ?
C38 C39 C40 106.7(3) . . ?
N36 C40 C39 109.0(3) . . ?
N36 C40 C47 120.9(3) . . ?
C39 C40 C47 130.1(3) . . ?
C46 C41 C42 119.5(3) . . ?
C46 C41 C38 120.9(3) . . ?
C42 C41 C38 119.5(3) . . ?
C43 C42 C41 120.1(4) . . ?
C44 C43 C42 120.5(5) . . ?
C45 C44 C43 120.1(4) . . ?
C44 C45 C46 120.1(5) . . ?
C41 C46 C45 119.6(4) . . ?
C52 C47 C48 118.7(4) . . ?
C52 C47 C40 121.7(4) . . ?
C48 C47 C40 119.7(4) . . ?
C47 C48 C49 119.3(5) . . ?
C50 C49 C48 120.8(5) . . ?
C49 C50 C51 120.4(5) . . ?
C50 C51 C52 119.4(5) . . ?
C47 C52 C51 121.3(5) . . ?
N37 B53 N3 109.5(3) . . ?
N37 B53 N20 110.4(3) . . ?
N3 B53 N20 109.2(3) . . ?
C57 O54 Zn1 123.0(2) . . ?
C58 O55 Zn1 107.4(2) . . ?
O54 C57 C62 125.6(4) . . ?
O54 C57 C58 116.0(3) . . ?
C62 C57 C58 118.4(4) . . ?
O55 C58 C59 122.9(4) . . ?
O55 C58 C57 118.1(3) . . ?
C59 C58 C57 118.9(3) . . ?
C60 C59 C58 121.4(5) . . ?
C59 C60 C61 119.6(4) . . ?
C59 C60 C63 122.3(5) . . ?
C61 C60 C63 118.0(4) . . ?
O56 C61 C62 121.4(5) . . ?
O56 C61 C60 119.2(4) . . ?
C62 C61 C60 119.4(3) . . ?
C57 C62 C61 121.6(4) . . ?
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 O54 1.912(3) . ?
Zn1 N36 2.021(3) . ?
Zn1 N19 2.046(3) . ?
Zn1 N2 2.129(3) . ?
Zn1 O55 2.388(3) . ?
N2 C6 1.343(4) . ?
N2 N3 1.380(3) . ?
N3 C4 1.358(4) . ?
N3 B53 1.542(5) . ?
C4 C5 1.371(5) . ?
C4 C7 1.473(5) . ?
C5 C6 1.388(5) . ?
C6 C13 1.487(5) . ?
C7 C12 1.389(6) . ?
C7 C8 1.390(5) . ?
C8 C9 1.376(7) . ?
C9 C10 1.344(8) . ?
C10 C11 1.383(7) . ?
C11 C12 1.394(6) . ?
C13 C18 1.376(5) . ?
C13 C14 1.394(6) . ?
C14 C15 1.387(6) . ?
C15 C16 1.363(7) . ?
C16 C17 1.350(7) . ?
C17 C18 1.398(6) . ?
N19 C23 1.342(4) . ?
N19 N20 1.378(3) . ?
N20 C21 1.363(5) . ?
N20 B53 1.549(5) . ?
C21 C22 1.368(5) . ?
C21 C24 1.474(5) . ?
C22 C23 1.396(5) . ?
C23 C30 1.472(5) . ?
C24 C25 1.383(6) . ?
C24 C29 1.389(6) . ?
C25 C26 1.372(7) . ?
C26 C27 1.366(9) . ?
C27 C28 1.360(9) . ?
C28 C29 1.379(6) . ?
C30 C35 1.365(6) . ?
C30 C31 1.379(6) . ?
C31 C32 1.386(6) . ?
C32 C33 1.328(7) . ?
C33 C34 1.353(8) . ?
C34 C35 1.391(6) . ?
N36 C40 1.344(4) . ?
N36 N37 1.368(4) . ?
N37 C38 1.354(4) . ?
N37 B53 1.541(5) . ?
C38 C39 1.373(5) . ?
C38 C41 1.477(5) . ?
C39 C40 1.391(5) . ?
C40 C47 1.480(5) . ?
C41 C46 1.385(5) . ?
C41 C42 1.386(5) . ?
C42 C43 1.378(6) . ?
C43 C44 1.374(7) . ?
C44 C45 1.367(7) . ?
C45 C46 1.398(5) . ?
C47 C52 1.371(6) . ?
C47 C48 1.384(6) . ?
C48 C49 1.385(7) . ?
C49 C50 1.353(8) . ?
C50 C51 1.359(8) . ?
C51 C52 1.376(6) . ?
O54 C57 1.285(5) . ?
O55 C58 1.229(4) . ?
O56 C61 1.235(5) . ?
C57 C62 1.355(5) . ?
C57 C58 1.497(5) . ?
C58 C59 1.450(5) . ?
C59 C60 1.330(6) . ?
C60 C61 1.483(7) . ?
C60 C63 1.499(6) . ?
C61 C62 1.432(6) . ?
