#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:03:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179090 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/52/4305211.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_4305211
loop_
_publ_author_name
'Sovan Roy'
'Ashis K. Patra'
'Shanta Dhar'
'Akhil R. Chakravarty'
_publ_contact_author_address
;Department of Inorganic and Physical Chemistry 
Indian Institute of Science
Bangalore 560 012. INDIA
;
_publ_contact_author_email       arc@ipc.iisc.ernet.in
_publ_contact_author_fax         91-080-23600683
_publ_contact_author_name        'Prof. A. R. Chakravarty'
_publ_contact_author_phone       91-080-22932533
_publ_section_title
;
Photosensitizer in a Molecular Bowl and its Effect on the DNA-Binding and
-Cleavage Activity of 3d-Metal Scorpionates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5625
_journal_page_last               5633
_journal_paper_doi               10.1021/ic702508r
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C39 H30 B Cl N8 O4 Zn'
_chemical_formula_sum            'C39 H30 B Cl N8 O4 Zn'
_chemical_formula_weight         786.34
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.197(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.437(5)
_cell_length_b                   17.368(5)
_cell_length_c                   15.690(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3672(2)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       '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  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25904
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.1159
_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)+(0.0701P)²+7.6996P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2119
_refine_ls_wR_factor_ref         0.2231
_reflns_number_gt                5183
_reflns_number_total             6405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702508r-file001.cif
_cod_data_source_block           Zn_TpPh_Phen
_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        3672.1(19)
_cod_database_code               4305211
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 0.19943(6) 0.14215(4) 0.50799(5) 0.0395(3) Uani 1 1 d . . .
C1 C 0.2104(5) 0.1137(4) 0.7112(5) 0.0492(18) Uani 1 1 d . . .
C2 C 0.2819(5) 0.0489(4) 0.7390(5) 0.0487(18) Uani 1 1 d . . .
C3 C 0.3774(6) 0.0557(5) 0.8143(6) 0.068(2) Uani 1 1 d . . .
H3 H 0.3977 0.1008 0.8507 0.081 Uiso 1 1 calc R . .
C4 C 0.4432(7) -0.0043(6) 0.8361(7) 0.081(3) Uani 1 1 d . . .
H4 H 0.5073 0.0011 0.8878 0.097 Uiso 1 1 calc R . .
C5 C 0.4172(6) -0.0715(5) 0.7840(7) 0.070(2) Uani 1 1 d . . .
H5 H 0.4630 -0.1109 0.7977 0.084 Uiso 1 1 calc R . .
C6 C 0.3216(7) -0.0784(5) 0.7113(6) 0.067(2) Uani 1 1 d . . .
H6 H 0.3010 -0.1241 0.6762 0.080 Uiso 1 1 calc R . .
C7 C 0.2547(6) -0.0192(4) 0.6887(6) 0.056(2) Uani 1 1 d . . .
H7 H 0.1899 -0.0255 0.6384 0.067 Uiso 1 1 calc R . .
C8 C 0.1740(6) 0.1516(4) 0.7647(6) 0.058(2) Uani 1 1 d . . .
H8 H 0.1901 0.1421 0.8292 0.069 Uiso 1 1 calc R . .
C9 C 0.1084(6) 0.2066(5) 0.7026(6) 0.060(2) Uani 1 1 d . . .
H9 H 0.0714 0.2406 0.7176 0.072 Uiso 1 1 calc R . .
C10 C -0.0228(5) 0.1340(4) 0.3116(5) 0.0475(17) Uani 1 1 d . . .
C11 C 0.0050(5) 0.0852(4) 0.2516(5) 0.0476(17) Uani 1 1 d . . .
C12 C -0.0572(6) 0.0265(5) 0.1944(6) 0.062(2) Uani 1 1 d . . .
H12 H -0.1173 0.0177 0.1931 0.075 Uiso 1 1 calc R . .
C13 C -0.0294(8) -0.0188(5) 0.1397(7) 0.082(3) Uani 1 1 d . . .
H13 H -0.0706 -0.0585 0.1019 0.098 Uiso 1 1 calc R . .
C14 C 0.0587(8) -0.0056(6) 0.1406(7) 0.083(3) Uani 1 1 d . . .
H14 H 0.0770 -0.0367 0.1037 0.100 Uiso 1 1 calc R . .
C15 C 0.1197(7) 0.0530(5) 0.1955(6) 0.070(2) Uani 1 1 d . . .
H15 H 0.1790 0.0623 0.1955 0.084 Uiso 1 1 calc R . .
C16 C 0.0924(6) 0.0977(5) 0.2506(6) 0.060(2) Uani 1 1 d . . .
H16 H 0.1340 0.1374 0.2880 0.072 Uiso 1 1 calc R . .
C17 C -0.1139(6) 0.1654(5) 0.2895(6) 0.059(2) Uani 1 1 d . . .
H17 H -0.1742 0.1578 0.2329 0.071 Uiso 1 1 calc R . .
C18 C -0.0970(5) 0.2098(5) 0.3680(6) 0.060(2) Uani 1 1 d . . .
H18 H -0.1446 0.2385 0.3739 0.072 Uiso 1 1 calc R . .
C19 C 0.2552(5) 0.3191(4) 0.4800(4) 0.0386(15) Uani 1 1 d . . .
C20 C 0.3282(5) 0.3014(4) 0.4492(5) 0.0441(17) Uani 1 1 d . . .
C21 C 0.3025(6) 0.2630(5) 0.3638(6) 0.064(2) Uani 1 1 d . . .
H21 H 0.2380 0.2451 0.3259 0.077 Uiso 1 1 calc R . .
C22 C 0.3727(9) 0.2505(6) 0.3332(7) 0.085(3) Uani 1 1 d . . .
H22 H 0.3544 0.2257 0.2743 0.102 Uiso 1 1 calc R . .
C23 C 0.4687(9) 0.2749(5) 0.3905(9) 0.082(3) Uani 1 1 d . . .
H23 H 0.5160 0.2660 0.3713 0.098 Uiso 1 1 calc R . .
C24 C 0.4937(7) 0.3118(6) 0.4749(8) 0.076(3) Uani 1 1 d . . .
H24 H 0.5587 0.3286 0.5135 0.091 Uiso 1 1 calc R . .
C25 C 0.4262(6) 0.3250(5) 0.5046(6) 0.058(2) Uani 1 1 d . . .
H25 H 0.4458 0.3504 0.5634 0.069 Uiso 1 1 calc R . .
C26 C 0.2240(5) 0.3908(4) 0.4950(5) 0.0501(18) Uani 1 1 d . . .
H26 H 0.2484 0.4390 0.4913 0.060 Uiso 1 1 calc R . .
C27 C 0.1501(6) 0.3750(4) 0.5162(5) 0.0496(18) Uani 1 1 d . . .
H27 H 0.1138 0.4116 0.5287 0.059 Uiso 1 1 calc R . .
C28 C 0.1571(8) -0.0244(5) 0.4250(7) 0.089(3) Uani 1 1 d . . .
H28 H 0.0902 -0.0125 0.3986 0.107 Uiso 1 1 calc R . .
C29 C 0.1853(13) -0.0998(6) 0.4111(9) 0.124(5) Uani 1 1 d . . .
H29 H 0.1372 -0.1364 0.3747 0.148 Uiso 1 1 calc R . .
C30 C 0.2820(13) -0.1171(7) 0.4516(10) 0.125(5) Uani 1 1 d . . .
H30 H 0.3009 -0.1659 0.4425 0.150 Uiso 1 1 calc R . .
C31 C 0.3537(9) -0.0640(5) 0.5063(7) 0.086(3) Uani 1 1 d . . .
C32 C 0.4583(11) -0.0803(7) 0.5601(10) 0.107(4) Uani 1 1 d . . .
H32 H 0.4813 -0.1274 0.5510 0.129 Uiso 1 1 calc R . .
C33 C 0.5219(10) -0.0308(8) 0.6214(11) 0.112(4) Uani 1 1 d . . .
H33 H 0.5885 -0.0445 0.6571 0.134 Uiso 1 1 calc R . .
C34 C 0.4920(7) 0.0435(6) 0.6348(7) 0.073(3) Uani 1 1 d . . .
C35 C 0.5565(7) 0.0969(8) 0.7019(9) 0.104(4) Uani 1 1 d . . .
H35 H 0.6236 0.0854 0.7402 0.125 Uiso 1 1 calc R . .
C36 C 0.5205(7) 0.1661(7) 0.7109(8) 0.096(3) Uani 1 1 d . . .
H36 H 0.5625 0.2024 0.7555 0.116 Uiso 1 1 calc R . .
C37 C 0.4207(6) 0.1817(5) 0.6529(6) 0.067(2) Uani 1 1 d . . .
H37 H 0.3967 0.2291 0.6598 0.081 Uiso 1 1 calc R . .
C38 C 0.3924(6) 0.0633(4) 0.5803(5) 0.0519(19) Uani 1 1 d . . .
C39 C 0.3219(7) 0.0087(4) 0.5174(5) 0.057(2) Uani 1 1 d . . .
B1 B 0.0570(6) 0.2539(5) 0.5276(6) 0.050(2) Uani 1 1 d . . .
H1 H 0.0121 0.2898 0.5350 0.060 Uiso 1 1 calc R . .
N1 N 0.1698(4) 0.1453(3) 0.6213(4) 0.0471(14) Uani 1 1 d . . .
N2 N 0.1079(4) 0.2020(3) 0.6174(4) 0.0485(15) Uani 1 1 d . . .
N3 N 0.0461(4) 0.1580(3) 0.4005(4) 0.0443(14) Uani 1 1 d . . .
N4 N -0.0013(4) 0.2052(3) 0.4346(4) 0.0515(15) Uani 1 1 d . . .
N5 N 0.2023(4) 0.2637(3) 0.4934(4) 0.0414(13) Uani 1 1 d . . .
N6 N 0.1377(4) 0.2996(3) 0.5164(4) 0.0435(14) Uani 1 1 d . . .
N7 N 0.2247(5) 0.0290(3) 0.4746(4) 0.0573(17) Uani 1 1 d . . .
N8 N 0.3580(4) 0.1327(3) 0.5885(4) 0.0453(14) Uani 1 1 d . . .
O1 O 0.2875(12) 0.1021(11) 0.1259(10) 0.279(9) Uani 1 1 d . . .
O2 O 0.2249(8) 0.1881(8) 0.0026(9) 0.210(6) Uani 1 1 d . . .
O3 O 0.3816(5) 0.1973(5) 0.1264(6) 0.114(3) Uani 1 1 d . . .
O4 O 0.3354(7) 0.1026(6) 0.0125(6) 0.144(3) Uani 1 1 d . . .
Cl1 Cl 0.30326(18) 0.14733(17) 0.06709(18) 0.0813(7) Uani 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
N1 Zn1 N7 112.7(2) . . ?
N1 Zn1 N5 95.3(2) . . ?
N7 Zn1 N5 151.5(2) . . ?
N1 Zn1 N8 99.5(2) . . ?
N7 Zn1 N8 77.3(2) . . ?
N5 Zn1 N8 93.5(2) . . ?
N1 Zn1 N3 92.9(2) . . ?
N7 Zn1 N3 100.9(2) . . ?
N5 Zn1 N3 82.0(2) . . ?
N8 Zn1 N3 167.2(2) . . ?
N1 C1 C8 108.8(7) . . ?
N1 C1 C2 121.0(6) . . ?
C8 C1 C2 130.2(7) . . ?
C7 C2 C3 117.9(7) . . ?
C7 C2 C1 120.6(7) . . ?
C3 C2 C1 121.4(7) . . ?
C2 C3 C4 120.1(8) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 122.1(8) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C6 C5 C4 117.2(8) . . ?
C6 C5 H5 121.4 . . ?
C4 C5 H5 121.4 . . ?
C5 C6 C7 121.4(8) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 121.1(8) . . ?
C2 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C1 C8 C9 105.9(7) . . ?
C1 C8 H8 127.1 . . ?
C9 C8 H8 127.1 . . ?
N2 C9 C8 108.0(7) . . ?
N2 C9 H9 126.0 . . ?
C8 C9 H9 126.0 . . ?
N3 C10 C17 109.3(7) . . ?
N3 C10 C11 120.7(6) . . ?
C17 C10 C11 129.9(7) . . ?
C16 C11 C12 118.8(7) . . ?
C16 C11 C10 120.6(7) . . ?
C12 C11 C10 120.6(7) . . ?
C13 C12 C11 119.6(8) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.5(8) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 120.3(9) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.3(9) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C11 121.5(8) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C10 105.8(7) . . ?
C18 C17 H17 127.1 . . ?
C10 C17 H17 127.1 . . ?
N4 C18 C17 109.0(7) . . ?
N4 C18 H18 125.5 . . ?
C17 C18 H18 125.5 . . ?
N5 C19 C26 109.1(6) . . ?
N5 C19 C20 121.9(6) . . ?
C26 C19 C20 129.0(6) . . ?
C21 C20 C25 117.6(7) . . ?
C21 C20 C19 121.6(7) . . ?
C25 C20 C19 120.7(6) . . ?
C20 C21 C22 120.5(8) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.8(9) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 119.4(9) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.3(9) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 121.4(8) . . ?
C24 C25 H25 119.3 . . ?
C20 C25 H25 119.3 . . ?
C27 C26 C19 105.0(6) . . ?
C27 C26 H26 127.5 . . ?
C19 C26 H26 127.5 . . ?
N6 C27 C26 109.8(6) . . ?
N6 C27 H27 125.1 . . ?
C26 C27 H27 125.1 . . ?
N7 C28 C29 121.3(11) . . ?
N7 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C30 C29 C28 118.9(12) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 121.2(11) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C39 117.4(11) . . ?
C30 C31 C32 124.4(11) . . ?
C39 C31 C32 117.9(10) . . ?
C33 C32 C31 121.8(10) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 121.7(11) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C38 C34 C35 118.0(9) . . ?
C38 C34 C33 118.4(11) . . ?
C35 C34 C33 123.6(11) . . ?
C36 C35 C34 119.3(9) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C35 C36 C37 119.1(10) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
N8 C37 C36 123.1(9) . . ?
N8 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
N8 C38 C34 122.1(8) . . ?
N8 C38 C39 117.4(7) . . ?
C34 C38 C39 120.4(8) . . ?
N7 C39 C31 123.0(9) . . ?
N7 C39 C38 117.3(6) . . ?
C31 C39 C38 119.6(9) . . ?
N2 B1 N4 110.4(6) . . ?
N2 B1 N6 108.9(6) . . ?
N4 B1 N6 107.6(6) . . ?
N2 B1 H1 109.9 . . ?
N4 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
C1 N1 N2 107.6(5) . . ?
C1 N1 Zn1 135.4(5) . . ?
N2 N1 Zn1 115.6(4) . . ?
C9 N2 N1 109.7(6) . . ?
C9 N2 B1 129.6(6) . . ?
N1 N2 B1 120.4(5) . . ?
C10 N3 N4 106.7(6) . . ?
C10 N3 Zn1 141.8(5) . . ?
N4 N3 Zn1 111.3(4) . . ?
C18 N4 N3 109.2(6) . . ?
C18 N4 B1 128.5(7) . . ?
N3 N4 B1 121.4(6) . . ?
C19 N5 N6 107.0(5) . . ?
C19 N5 Zn1 140.7(4) . . ?
N6 N5 Zn1 111.7(4) . . ?
C27 N6 N5 109.1(6) . . ?
C27 N6 B1 128.9(6) . . ?
N5 N6 B1 121.6(5) . . ?
C28 N7 C39 118.1(7) . . ?
C28 N7 Zn1 127.3(7) . . ?
C39 N7 Zn1 114.3(5) . . ?
C37 N8 C38 118.4(7) . . ?
C37 N8 Zn1 127.2(5) . . ?
C38 N8 Zn1 113.7(5) . . ?
O1 Cl1 O2 115.9(10) . . ?
O1 Cl1 O3 107.2(7) . . ?
O2 Cl1 O3 109.9(7) . . ?
O1 Cl1 O4 109.6(10) . . ?
O2 Cl1 O4 106.7(7) . . ?
O3 Cl1 O4 107.3(5) . . ?
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 N1 2.041(5) . ?
Zn1 N7 2.118(6) . ?
Zn1 N5 2.126(6) . ?
Zn1 N8 2.144(6) . ?
Zn1 N3 2.151(6) . ?
C1 N1 1.349(8) . ?
C1 C8 1.384(10) . ?
C1 C2 1.484(10) . ?
C2 C7 1.369(10) . ?
C2 C3 1.372(10) . ?
C3 C4 1.375(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.361(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.376(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.387(11) . ?
C8 H8 0.9300 . ?
C9 N2 1.335(9) . ?
C9 H9 0.9300 . ?
C10 N3 1.343(9) . ?
C10 C17 1.387(10) . ?
C10 C11 1.477(10) . ?
C11 C16 1.375(10) . ?
C11 C12 1.388(10) . ?
C12 C13 1.378(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.368(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.365(11) . ?
C17 H17 0.9300 . ?
C18 N4 1.332(9) . ?
C18 H18 0.9300 . ?
C19 N5 1.344(8) . ?
C19 C26 1.396(9) . ?
C19 C20 1.460(9) . ?
C20 C21 1.371(10) . ?
C20 C25 1.389(10) . ?
C21 C22 1.399(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.372(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.348(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.352(11) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.364(10) . ?
C26 H26 0.9300 . ?
C27 N6 1.323(8) . ?
C27 H27 0.9300 . ?
C28 N7 1.327(11) . ?
C28 C29 1.430(15) . ?
C28 H28 0.9300 . ?
C29 C30 1.341(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(17) . ?
C30 H30 0.9300 . ?
C31 C39 1.396(11) . ?
C31 C32 1.439(16) . ?
C32 C33 1.306(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.420(15) . ?
C33 H33 0.9300 . ?
C34 C38 1.390(11) . ?
C34 C35 1.392(15) . ?
C35 C36 1.361(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.381(12) . ?
C36 H36 0.9300 . ?
C37 N8 1.314(10) . ?
C37 H37 0.9300 . ?
C38 N8 1.349(9) . ?
C38 C39 1.418(11) . ?
C39 N7 1.357(10) . ?
B1 N2 1.527(10) . ?
B1 N4 1.541(10) . ?
B1 N6 1.558(10) . ?
B1 H1 0.9800 . ?
N1 N2 1.353(7) . ?
N3 N4 1.370(7) . ?
N5 N6 1.364(7) . ?
O1 Cl1 1.321(12) . ?
O2 Cl1 1.340(10) . ?
O3 Cl1 1.409(7) . ?
O4 Cl1 1.414(8) . ?
