#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/24/8102476.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_8102476
loop_
_publ_author_name
'Feng-Mei Nie'
'Min Li'
'Wei Liu'
'Guo-Xing Li'
'Tao Fang'
_publ_section_title
;
 Crystal structure of
 [tris(2-benzimidazolymethyl)amine-N,N',N'',N''']-(2-aminobenzoato-O)zinc(II)
 perchlorate, [Zn(C24H21N7)(C7H6NO2)]ClO4
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              446
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C31 H27 N8 O2 Zn, Cl O4'
_chemical_formula_sum            'C31 H27 Cl N8 O6 Zn'
_chemical_formula_weight         708.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.625(2)
_cell_angle_beta                 99.515(2)
_cell_angle_gamma                110.751(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0687(4)
_cell_length_b                   12.2891(5)
_cell_length_c                   14.0851(6)
_cell_measurement_reflns_used    8035
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.23
_cell_volume                     1558.44(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14347
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0431
_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)+(0.0820P)²+0.5374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                4532
_reflns_number_total             5467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2660.cff
_cod_data_source_block           m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl -0.01633(11) 0.70434(12) 0.43435(9) 0.0723(3) Uani 1 1 d D . .
O5 O 0.1226(4) 0.7103(5) 0.4299(4) 0.166(2) Uani 1 1 d DU A .
O3 O -0.0577(6) 0.7969(5) 0.3985(6) 0.085(3) Uani 0.544(12) 1 d PDU A 1
O4 O -0.1260(8) 0.5927(5) 0.3879(7) 0.094(3) Uani 0.544(12) 1 d PDU A 1
O6 O -0.0125(12) 0.7332(10) 0.5414(5) 0.139(5) Uani 0.544(12) 1 d PDU A 1
O3' O 0.0124(14) 0.7884(17) 0.5074(16) 0.206(13) Uani 0.456(12) 1 d P A 2
O4' O -0.0631(12) 0.673(2) 0.3319(8) 0.190(10) Uani 0.456(12) 1 d P A 2
O6' O -0.1382(13) 0.6075(14) 0.4475(13) 0.142(6) Uani 0.456(12) 1 d P A 2
Zn1 Zn 0.39978(4) 0.81865(3) 0.17991(3) 0.03626(15) Uani 1 1 d . . .
O1 O 0.1850(2) 0.7559(2) 0.14313(19) 0.0489(6) Uani 1 1 d . . .
O2 O 0.1776(3) 0.9120(2) 0.0876(2) 0.0637(8) Uani 1 1 d . . .
N1 N 0.6398(3) 1.1056(3) 0.4223(2) 0.0480(7) Uani 1 1 d . . .
H1B H 0.7243 1.1529 0.4599 0.058 Uiso 1 1 calc R . .
N2 N 0.4729(3) 0.9579(2) 0.3013(2) 0.0409(6) Uani 1 1 d . . .
N3 N 0.6001(3) 0.9052(2) -0.0484(2) 0.0415(6) Uani 1 1 d . . .
H3B H 0.6772 0.9469 -0.0652 0.050 Uiso 1 1 calc R . .
N4 N 0.4541(3) 0.8323(2) 0.0473(2) 0.0367(6) Uani 1 1 d . . .
N5 N 0.6267(3) 0.6213(3) 0.2774(2) 0.0445(7) Uani 1 1 d . . .
H5B H 0.7081 0.6119 0.2875 0.053 Uiso 1 1 calc R . .
N6 N 0.4629(3) 0.6935(2) 0.2270(2) 0.0388(6) Uani 1 1 d . . .
N7 N 0.6781(3) 0.9053(2) 0.2128(2) 0.0382(6) Uani 1 1 d . . .
N20 N -0.0649(6) 0.8618(6) -0.0608(4) 0.124(2) Uani 1 1 d . . .
H20A H 0.0242 0.9112 -0.0345 0.149 Uiso 1 1 calc R . .
H20B H -0.1176 0.8759 -0.1078 0.149 Uiso 1 1 calc R . .
C1 C -0.2596(5) 0.5584(4) 0.0329(5) 0.0809(15) Uani 1 1 d . . .
H1A H -0.3068 0.4903 0.0542 0.097 Uiso 1 1 calc R . .
C2 C 0.2286(5) 0.4657(4) 0.3365(4) 0.0723(13) Uani 1 1 d . . .
H2A H 0.1366 0.4342 0.3493 0.087 Uiso 1 1 calc R . .
C3 C -0.3323(5) 0.5870(5) -0.0421(4) 0.0817(16) Uani 1 1 d . . .
H3A H -0.4297 0.5374 -0.0720 0.098 Uiso 1 1 calc R . .
C4 C 0.2815(5) 0.7051(4) -0.2559(3) 0.0630(11) Uani 1 1 d . . .
H4A H 0.2479 0.6767 -0.3244 0.076 Uiso 1 1 calc R . .
C5 C -0.2684(5) 0.6844(5) -0.0748(4) 0.0763(14) Uani 1 1 d . . .
H5A H -0.3209 0.7002 -0.1278 0.092 Uiso 1 1 calc R . .
C6 C 0.2194(5) 1.0704(4) 0.4109(3) 0.0651(11) Uani 1 1 d . . .
H6A H 0.1214 1.0575 0.4060 0.078 Uiso 1 1 calc R . .
C7 C 0.4725(5) 1.1884(4) 0.4968(3) 0.0590(10) Uani 1 1 d . . .
H7A H 0.5437 1.2520 0.5461 0.071 Uiso 1 1 calc R . .
C10 C 0.5077(4) 1.1100(3) 0.4320(3) 0.0467(8) Uani 1 1 d . . .
C11 C 0.1875(5) 0.6629(4) -0.1952(3) 0.0621(11) Uani 1 1 d . . .
H11A H 0.0924 0.6078 -0.2248 0.075 Uiso 1 1 calc R . .
C12 C 0.3260(6) 1.1658(4) 0.4834(3) 0.0656(12) Uani 1 1 d . . .
H12A H 0.2975 1.2164 0.5244 0.079 Uiso 1 1 calc R . .
C13 C -0.1207(5) 0.7640(4) -0.0288(3) 0.0616(11) Uani 1 1 d . . .
C14 C -0.1150(4) 0.6311(4) 0.0777(4) 0.0621(11) Uani 1 1 d . . .
H14A H -0.0650 0.6109 0.1291 0.075 Uiso 1 1 calc R . .
C15 C 0.3311(5) 0.4210(4) 0.3683(4) 0.0772(14) Uani 1 1 d . . .
H15A H 0.3059 0.3600 0.4015 0.093 Uiso 1 1 calc R . .
C16 C 0.4226(5) 0.7878(4) -0.2155(3) 0.0553(10) Uani 1 1 d . . .
H16A H 0.4855 0.8162 -0.2554 0.066 Uiso 1 1 calc R . .
C17 C 0.5007(4) 0.5545(3) 0.3024(3) 0.0466(8) Uani 1 1 d . . .
C18 C 0.2574(4) 0.5553(4) 0.2866(3) 0.0538(9) Uani 1 1 d . . .
H18A H 0.1873 0.5845 0.2650 0.065 Uiso 1 1 calc R . .
C19 C 0.4016(4) 1.0157(3) 0.3557(2) 0.0423(8) Uani 1 1 d . . .
C20 C 0.3969(4) 0.5997(3) 0.2699(2) 0.0416(8) Uani 1 1 d . . .
C21 C 0.7091(4) 0.7963(3) 0.1998(3) 0.0432(8) Uani 1 1 d . . .
H21A H 0.8070 0.8143 0.2380 0.052 Uiso 1 1 calc R . .
H21B H 0.7036 0.7665 0.1304 0.052 Uiso 1 1 calc R . .
C22 C 0.3757(4) 0.7830(3) -0.0519(2) 0.0387(7) Uani 1 1 d . . .
C23 C 0.4686(5) 0.4636(4) 0.3525(3) 0.0659(12) Uani 1 1 d . . .
H23A H 0.5374 0.4332 0.3742 0.079 Uiso 1 1 calc R . .
C24 C 0.7089(3) 0.9699(3) 0.1360(3) 0.0424(8) Uani 1 1 d . . .
H24A H 0.8014 0.9739 0.1220 0.051 Uiso 1 1 calc R . .
H24B H 0.7155 1.0512 0.1581 0.051 Uiso 1 1 calc R . .
C25 C 0.7322(4) 0.9814(3) 0.3136(3) 0.0470(8) Uani 1 1 d . . .
H25A H 0.8159 1.0533 0.3165 0.056 Uiso 1 1 calc R . .
H25B H 0.7638 0.9388 0.3587 0.056 Uiso 1 1 calc R . .
C26 C 0.1175(3) 0.8082(3) 0.0958(3) 0.0426(8) Uani 1 1 d . . .
C27 C 0.2311(4) 0.7000(3) -0.0933(3) 0.0494(9) Uani 1 1 d . . .
H27A H 0.1677 0.6714 -0.0537 0.059 Uiso 1 1 calc R . .
C28 C 0.4673(4) 0.8270(3) -0.1128(3) 0.0424(8) Uani 1 1 d . . .
C29 C -0.0415(4) 0.7351(3) 0.0474(3) 0.0438(8) Uani 1 1 d . . .
C30 C 0.5867(3) 0.9042(3) 0.0443(2) 0.0375(7) Uani 1 1 d . . .
C33 C 0.5989(4) 0.7037(3) 0.2344(2) 0.0397(7) Uani 1 1 d . . .
C38 C 0.2546(4) 0.9933(4) 0.3452(3) 0.0562(10) Uani 1 1 d . . .
H38A H 0.1826 0.9295 0.2964 0.067 Uiso 1 1 calc R . .
C58 C 0.6149(4) 1.0153(3) 0.3449(2) 0.0406(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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
O3' Cl1 O4 138.9(8) . . ?
O3' Cl1 O5 101.4(7) . . ?
O4 Cl1 O5 113.4(4) . . ?
O3' Cl1 O4' 141.3(16) . . ?
O4 Cl1 O4' 61.2(8) . . ?
O5 Cl1 O4' 91.6(5) . . ?
O3' Cl1 O6' 104.5(11) . . ?
O4 Cl1 O6' 35.7(6) . . ?
O5 Cl1 O6' 129.3(8) . . ?
O4' Cl1 O6' 94.4(9) . . ?
O3' Cl1 O3 72.3(13) . . ?
O4 Cl1 O3 108.7(4) . . ?
O5 Cl1 O3 115.8(4) . . ?
O4' Cl1 O3 69.2(9) . . ?
O6' Cl1 O3 113.3(7) . . ?
O3' Cl1 O6 36.5(12) . . ?
O4 Cl1 O6 109.8(5) . . ?
O5 Cl1 O6 105.6(5) . . ?
O4' Cl1 O6 162.8(6) . . ?
O6' Cl1 O6 74.4(7) . . ?
O3 Cl1 O6 102.9(5) . . ?
O1 Zn1 N2 108.22(11) . . ?
O1 Zn1 N6 108.97(10) . . ?
N2 Zn1 N6 104.43(11) . . ?
O1 Zn1 N4 103.13(10) . . ?
N2 Zn1 N4 124.00(11) . . ?
N6 Zn1 N4 107.56(11) . . ?
C26 O1 Zn1 121.3(2) . . ?
C58 N1 C10 108.7(3) . . ?
C58 N1 H1B 125.6 . . ?
C10 N1 H1B 125.6 . . ?
C58 N2 C19 105.8(3) . . ?
C58 N2 Zn1 121.4(2) . . ?
C19 N2 Zn1 132.8(2) . . ?
C30 N3 C28 107.8(3) . . ?
C30 N3 H3B 126.1 . . ?
C28 N3 H3B 126.1 . . ?
C30 N4 C22 105.4(3) . . ?
C30 N4 Zn1 121.0(2) . . ?
C22 N4 Zn1 133.6(2) . . ?
C33 N5 C17 107.8(3) . . ?
C33 N5 H5B 126.1 . . ?
C17 N5 H5B 126.1 . . ?
C33 N6 C20 106.5(3) . . ?
C33 N6 Zn1 119.6(2) . . ?
C20 N6 Zn1 133.2(2) . . ?
C24 N7 C25 114.3(3) . . ?
C24 N7 C21 113.8(3) . . ?
C25 N7 C21 114.8(3) . . ?
C13 N20 H20A 120.0 . . ?
C13 N20 H20B 120.0 . . ?
H20A N20 H20B 120.0 . . ?
C3 C1 C14 119.5(5) . . ?
C3 C1 H1A 120.3 . . ?
C14 C1 H1A 120.3 . . ?
C18 C2 C15 122.4(4) . . ?
C18 C2 H2A 118.8 . . ?
C15 C2 H2A 118.8 . . ?
C5 C3 C1 122.1(4) . . ?
C5 C3 H3A 119.0 . . ?
C1 C3 H3A 119.0 . . ?
C16 C4 C11 121.0(4) . . ?
C16 C4 H4A 119.5 . . ?
C11 C4 H4A 119.5 . . ?
C3 C5 C13 120.4(4) . . ?
C3 C5 H5A 119.8 . . ?
C13 C5 H5A 119.8 . . ?
C12 C6 C38 121.8(4) . . ?
C12 C6 H6A 119.1 . . ?
C38 C6 H6A 119.1 . . ?
C12 C7 C10 115.9(4) . . ?
C12 C7 H7A 122.1 . . ?
C10 C7 H7A 122.1 . . ?
N1 C10 C7 132.1(4) . . ?
N1 C10 C19 105.3(3) . . ?
C7 C10 C19 122.6(4) . . ?
C27 C11 C4 122.4(4) . . ?
C27 C11 H11A 118.8 . . ?
C4 C11 H11A 118.8 . . ?
C7 C12 C6 122.4(4) . . ?
C7 C12 H12A 118.8 . . ?
C6 C12 H12A 118.8 . . ?
N20 C13 C29 123.2(4) . . ?
N20 C13 C5 118.1(4) . . ?
C29 C13 C5 118.7(4) . . ?
C1 C14 C29 121.3(4) . . ?
C1 C14 H14A 119.3 . . ?
C29 C14 H14A 119.3 . . ?
C23 C15 C2 121.9(4) . . ?
C23 C15 H15A 119.1 . . ?
C2 C15 H15A 119.1 . . ?
C4 C16 C28 117.2(4) . . ?
C4 C16 H16A 121.4 . . ?
C28 C16 H16A 121.4 . . ?
N5 C17 C23 132.9(4) . . ?
N5 C17 C20 105.7(3) . . ?
C23 C17 C20 121.3(4) . . ?
C2 C18 C20 116.4(4) . . ?
C2 C18 H18A 121.8 . . ?
C20 C18 H18A 121.8 . . ?
C38 C19 C10 120.4(3) . . ?
C38 C19 N2 131.2(3) . . ?
C10 C19 N2 108.4(3) . . ?
C18 C20 C17 121.1(3) . . ?
C18 C20 N6 130.7(3) . . ?
C17 C20 N6 108.1(3) . . ?
N7 C21 C33 108.7(3) . . ?
N7 C21 H21A 110.0 . . ?
C33 C21 H21A 110.0 . . ?
N7 C21 H21B 110.0 . . ?
C33 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
C28 C22 N4 108.9(3) . . ?
C28 C22 C27 120.6(3) . . ?
N4 C22 C27 130.5(3) . . ?
C15 C23 C17 116.9(4) . . ?
C15 C23 H23A 121.6 . . ?
C17 C23 H23A 121.6 . . ?
N7 C24 C30 108.1(3) . . ?
N7 C24 H24A 110.1 . . ?
C30 C24 H24A 110.1 . . ?
N7 C24 H24B 110.1 . . ?
C30 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
N7 C25 C58 110.2(3) . . ?
N7 C25 H25A 109.6 . . ?
C58 C25 H25A 109.6 . . ?
N7 C25 H25B 109.6 . . ?
C58 C25 H25B 109.6 . . ?
H25A C25 H25B 108.1 . . ?
O2 C26 O1 123.3(3) . . ?
O2 C26 C29 120.9(3) . . ?
O1 C26 C29 115.8(3) . . ?
C11 C27 C22 116.8(4) . . ?
C11 C27 H27A 121.6 . . ?
C22 C27 H27A 121.6 . . ?
C16 C28 N3 132.5(3) . . ?
C16 C28 C22 122.1(3) . . ?
N3 C28 C22 105.3(3) . . ?
C13 C29 C14 117.8(4) . . ?
C13 C29 C26 123.0(3) . . ?
C14 C29 C26 119.2(3) . . ?
N4 C30 N3 112.6(3) . . ?
N4 C30 C24 122.6(3) . . ?
N3 C30 C24 124.7(3) . . ?
N6 C33 N5 111.8(3) . . ?
N6 C33 C21 123.8(3) . . ?
N5 C33 C21 124.4(3) . . ?
C19 C38 C6 117.0(4) . . ?
C19 C38 H38A 121.5 . . ?
C6 C38 H38A 121.5 . . ?
N2 C58 N1 111.8(3) . . ?
N2 C58 C25 124.4(3) . . ?
N1 C58 C25 123.8(3) . . ?
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
Cl1 O3' 1.243(11) . ?
Cl1 O4 1.384(6) . ?
Cl1 O5 1.387(4) . ?
Cl1 O4' 1.383(10) . ?
Cl1 O6' 1.439(11) . ?
Cl1 O3 1.477(5) . ?
Cl1 O6 1.480(6) . ?
Zn1 O1 1.964(2) . ?
Zn1 N2 2.026(3) . ?
Zn1 N6 2.026(3) . ?
Zn1 N4 2.048(3) . ?
O1 C26 1.274(4) . ?
O2 C26 1.238(4) . ?
N1 C58 1.338(4) . ?
N1 C10 1.379(5) . ?
N1 H1B 0.8600 . ?
N2 C58 1.330(4) . ?
N2 C19 1.404(4) . ?
N3 C30 1.336(4) . ?
N3 C28 1.390(4) . ?
N3 H3B 0.8600 . ?
N4 C30 1.327(4) . ?
N4 C22 1.399(4) . ?
N5 C33 1.350(4) . ?
N5 C17 1.383(5) . ?
N5 H5B 0.8600 . ?
N6 C33 1.314(4) . ?
N6 C20 1.399(4) . ?
N7 C24 1.456(4) . ?
N7 C25 1.459(4) . ?
N7 C21 1.469(4) . ?
N20 C13 1.322(7) . ?
N20 H20A 0.8600 . ?
N20 H20B 0.8600 . ?
C1 C3 1.351(8) . ?
C1 C14 1.380(6) . ?
C1 H1A 0.9300 . ?
C2 C18 1.375(6) . ?
C2 C15 1.378(7) . ?
C2 H2A 0.9300 . ?
C3 C5 1.340(8) . ?
C3 H3A 0.9300 . ?
C4 C16 1.375(6) . ?
C4 C11 1.401(6) . ?
C4 H4A 0.9300 . ?
C5 C13 1.424(6) . ?
C5 H5A 0.9300 . ?
C6 C12 1.384(6) . ?
C6 C38 1.391(6) . ?
C6 H6A 0.9300 . ?
C7 C12 1.374(6) . ?
C7 C10 1.393(5) . ?
C7 H7A 0.9300 . ?
C10 C19 1.403(5) . ?
C11 C27 1.375(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C29 1.400(5) . ?
C14 C29 1.408(6) . ?
C14 H14A 0.9300 . ?
C15 C23 1.367(7) . ?
C15 H15A 0.9300 . ?
C16 C28 1.388(5) . ?
C16 H16A 0.9300 . ?
C17 C23 1.390(5) . ?
C17 C20 1.396(5) . ?
C18 C20 1.391(5) . ?
C18 H18A 0.9300 . ?
C19 C38 1.382(5) . ?
C21 C33 1.494(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C28 1.393(5) . ?
C22 C27 1.403(5) . ?
C23 H23A 0.9300 . ?
C24 C30 1.502(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C58 1.491(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29 1.500(5) . ?
C27 H27A 0.9300 . ?
C38 H38A 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Zn1 O1 C26 78.9(3) . . . . ?
N6 Zn1 O1 C26 -168.1(3) . . . . ?
N4 Zn1 O1 C26 -54.1(3) . . . . ?
O1 Zn1 N2 C58 177.6(2) . . . . ?
N6 Zn1 N2 C58 61.6(3) . . . . ?
N4 Zn1 N2 C58 -61.7(3) . . . . ?
O1 Zn1 N2 C19 -3.6(3) . . . . ?
N6 Zn1 N2 C19 -119.6(3) . . . . ?
N4 Zn1 N2 C19 117.1(3) . . . . ?
O1 Zn1 N4 C30 159.0(2) . . . . ?
N2 Zn1 N4 C30 36.0(3) . . . . ?
N6 Zn1 N4 C30 -85.9(3) . . . . ?
O1 Zn1 N4 C22 -17.4(3) . . . . ?
N2 Zn1 N4 C22 -140.4(3) . . . . ?
N6 Zn1 N4 C22 97.7(3) . . . . ?
O1 Zn1 N6 C33 164.9(2) . . . . ?
N2 Zn1 N6 C33 -79.7(3) . . . . ?
N4 Zn1 N6 C33 53.7(3) . . . . ?
O1 Zn1 N6 C20 -26.3(3) . . . . ?
N2 Zn1 N6 C20 89.1(3) . . . . ?
N4 Zn1 N6 C20 -137.5(3) . . . . ?
C14 C1 C3 C5 -0.1(8) . . . . ?
C1 C3 C5 C13 -1.8(8) . . . . ?
C58 N1 C10 C7 -177.1(4) . . . . ?
C58 N1 C10 C19 0.5(4) . . . . ?
C12 C7 C10 N1 179.0(4) . . . . ?
C12 C7 C10 C19 1.8(6) . . . . ?
C16 C4 C11 C27 -0.9(7) . . . . ?
C10 C7 C12 C6 0.8(6) . . . . ?
C38 C6 C12 C7 -1.8(7) . . . . ?
C3 C5 C13 N20 -176.9(5) . . . . ?
C3 C5 C13 C29 3.3(7) . . . . ?
C3 C1 C14 C29 0.4(7) . . . . ?
C18 C2 C15 C23 0.4(8) . . . . ?
C11 C4 C16 C28 0.1(6) . . . . ?
C33 N5 C17 C23 -175.9(4) . . . . ?
C33 N5 C17 C20 1.4(4) . . . . ?
C15 C2 C18 C20 -0.4(7) . . . . ?
N1 C10 C19 C38 178.8(3) . . . . ?
C7 C10 C19 C38 -3.4(6) . . . . ?
N1 C10 C19 N2 -0.7(4) . . . . ?
C7 C10 C19 N2 177.2(3) . . . . ?
C58 N2 C19 C38 -178.7(4) . . . . ?
Zn1 N2 C19 C38 2.3(6) . . . . ?
C58 N2 C19 C10 0.6(4) . . . . ?
Zn1 N2 C19 C10 -178.3(2) . . . . ?
C2 C18 C20 C17 0.2(6) . . . . ?
C2 C18 C20 N6 -176.1(4) . . . . ?
N5 C17 C20 C18 -177.7(3) . . . . ?
C23 C17 C20 C18 0.0(6) . . . . ?
N5 C17 C20 N6 -0.6(4) . . . . ?
C23 C17 C20 N6 177.1(4) . . . . ?
C33 N6 C20 C18 176.3(4) . . . . ?
Zn1 N6 C20 C18 6.4(6) . . . . ?
C33 N6 C20 C17 -0.4(4) . . . . ?
Zn1 N6 C20 C17 -170.3(2) . . . . ?
C24 N7 C21 C33 -145.3(3) . . . . ?
C25 N7 C21 C33 80.3(3) . . . . ?
C30 N4 C22 C28 0.9(3) . . . . ?
Zn1 N4 C22 C28 177.7(2) . . . . ?
C30 N4 C22 C27 179.0(4) . . . . ?
Zn1 N4 C22 C27 -4.2(5) . . . . ?
C2 C15 C23 C17 -0.1(8) . . . . ?
N5 C17 C23 C15 176.9(4) . . . . ?
C20 C17 C23 C15 -0.1(6) . . . . ?
C25 N7 C24 C30 -148.4(3) . . . . ?
C21 N7 C24 C30 77.0(3) . . . . ?
C24 N7 C25 C58 94.1(3) . . . . ?
C21 N7 C25 C58 -131.8(3) . . . . ?
Zn1 O1 C26 O2 -15.3(5) . . . . ?
Zn1 O1 C26 C29 163.3(2) . . . . ?
C4 C11 C27 C22 -0.1(6) . . . . ?
C28 C22 C27 C11 1.8(5) . . . . ?
N4 C22 C27 C11 -176.1(4) . . . . ?
C4 C16 C28 N3 177.8(4) . . . . ?
C4 C16 C28 C22 1.7(5) . . . . ?
C30 N3 C28 C16 -175.3(4) . . . . ?
C30 N3 C28 C22 1.3(3) . . . . ?
N4 C22 C28 C16 175.6(3) . . . . ?
C27 C22 C28 C16 -2.7(5) . . . . ?
N4 C22 C28 N3 -1.4(3) . . . . ?
C27 C22 C28 N3 -179.7(3) . . . . ?
N20 C13 C29 C14 177.3(5) . . . . ?
C5 C13 C29 C14 -2.9(6) . . . . ?
N20 C13 C29 C26 -4.1(7) . . . . ?
C5 C13 C29 C26 175.7(4) . . . . ?
C1 C14 C29 C13 1.1(6) . . . . ?
C1 C14 C29 C26 -177.5(4) . . . . ?
O2 C26 C29 C13 17.2(6) . . . . ?
O1 C26 C29 C13 -161.4(4) . . . . ?
O2 C26 C29 C14 -164.2(4) . . . . ?
O1 C26 C29 C14 17.2(5) . . . . ?
C22 N4 C30 N3 -0.1(4) . . . . ?
Zn1 N4 C30 N3 -177.4(2) . . . . ?
C22 N4 C30 C24 -176.3(3) . . . . ?
Zn1 N4 C30 C24 6.4(4) . . . . ?
C28 N3 C30 N4 -0.8(4) . . . . ?
C28 N3 C30 C24 175.4(3) . . . . ?
N7 C24 C30 N4 23.5(4) . . . . ?
N7 C24 C30 N3 -152.3(3) . . . . ?
C20 N6 C33 N5 1.3(4) . . . . ?
Zn1 N6 C33 N5 172.9(2) . . . . ?
C20 N6 C33 C21 -178.3(3) . . . . ?
Zn1 N6 C33 C21 -6.7(4) . . . . ?
C17 N5 C33 N6 -1.8(4) . . . . ?
C17 N5 C33 C21 177.8(3) . . . . ?
N7 C21 C33 N6 32.5(5) . . . . ?
N7 C21 C33 N5 -147.1(3) . . . . ?
C10 C19 C38 C6 2.2(5) . . . . ?
N2 C19 C38 C6 -178.5(4) . . . . ?
C12 C6 C38 C19 0.3(6) . . . . ?
C19 N2 C58 N1 -0.3(4) . . . . ?
Zn1 N2 C58 N1 178.7(2) . . . . ?
C19 N2 C58 C25 177.9(3) . . . . ?
Zn1 N2 C58 C25 -3.0(4) . . . . ?
C10 N1 C58 N2 -0.1(4) . . . . ?
C10 N1 C58 C25 -178.3(3) . . . . ?
N7 C25 C58 N2 18.5(5) . . . . ?
N7 C25 C58 N1 -163.5(3) . . . . ?
