#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/65/4306590.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_4306590
loop_
_publ_author_name
'Paul D. Knight'
'Andrew J. P. White'
'Charlotte K. Williams'
_publ_section_title
;
Dinuclear Zinc Complexes Using Pentadentate Phenolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11711
_journal_page_last               11719
_journal_paper_doi               10.1021/ic8014173
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         '(C23 H41 N4 O5 Zn2), (C24 H20 B)'
_chemical_formula_sum            'C47 H61 B N4 O5 Zn2'
_chemical_formula_weight         903.55
_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
_cell_angle_beta                 95.1419(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.41660(14)
_cell_length_b                   14.49629(12)
_cell_length_c                   22.1772(2)
_cell_measurement_reflns_used    31632
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.3494
_cell_measurement_theta_min      3.7733
_cell_volume                     4616.10(7)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            66854
_diffrn_reflns_theta_full        32.41
_diffrn_reflns_theta_max         32.41
_diffrn_reflns_theta_min         3.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET) 
(compiled Apr 27 2007,17:53:11) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocky needles'
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         15278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0308
_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)+(0.0418P)²+1.0125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                10539
_reflns_number_total             15278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014173_si_002_3.cif
_cod_data_source_block           Compound_3
_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        4616.11(13)
_cod_database_code               4306590
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 0.178093(12) 0.931693(12) 0.583453(8) 0.02210(5) Uani 1 1 d . . .
Zn2 Zn 0.391915(12) 0.879408(12) 0.579931(8) 0.02318(5) Uani 1 1 d . . .
O1 O 0.26939(7) 0.83136(7) 0.59701(5) 0.0246(2) Uani 1 1 d . . .
C1 C 0.24947(10) 0.75287(10) 0.62629(7) 0.0224(3) Uani 1 1 d . . .
C2 C 0.16879(11) 0.70357(10) 0.60604(7) 0.0243(3) Uani 1 1 d . . .
C3 C 0.14511(12) 0.62547(10) 0.63789(8) 0.0292(3) Uani 1 1 d . . .
H3A H 0.0904 0.5922 0.6243 0.035 Uiso 1 1 calc R . .
C4 C 0.19937(13) 0.59493(11) 0.68894(8) 0.0330(4) Uani 1 1 d . . .
C5 C 0.28070(12) 0.64261(11) 0.70634(8) 0.0308(3) Uani 1 1 d . . .
H5A H 0.3199 0.6208 0.7400 0.037 Uiso 1 1 calc R . .
C6 C 0.30694(11) 0.72145(11) 0.67606(7) 0.0248(3) Uani 1 1 d . . .
C7 C 0.11048(11) 0.73394(10) 0.55010(7) 0.0261(3) Uani 1 1 d . . .
H7A H 0.1494 0.7336 0.5155 0.031 Uiso 1 1 calc R . .
H7B H 0.0593 0.6891 0.5412 0.031 Uiso 1 1 calc R . .
N8 N 0.06983(9) 0.82762(9) 0.55576(6) 0.0226(2) Uani 1 1 d . . .
C9 C 0.01873(12) 0.85179(12) 0.49719(7) 0.0310(3) Uani 1 1 d . . .
H9A H -0.0283 0.8045 0.4861 0.046 Uiso 1 1 calc R . .
H9B H 0.0625 0.8553 0.4659 0.046 Uiso 1 1 calc R . .
H9C H -0.0119 0.9117 0.5007 0.046 Uiso 1 1 calc R . .
C10 C 0.00542(11) 0.82961(11) 0.60409(7) 0.0270(3) Uani 1 1 d . . .
H10A H 0.0301 0.7901 0.6383 0.032 Uiso 1 1 calc R . .
H10B H -0.0561 0.8050 0.5883 0.032 Uiso 1 1 calc R . .
C11 C -0.00531(11) 0.92758(11) 0.62600(7) 0.0279(3) Uani 1 1 d . . .
H11A H -0.0355 0.9655 0.5927 0.033 Uiso 1 1 calc R . .
H11B H -0.0459 0.9280 0.6597 0.033 Uiso 1 1 calc R . .
N12 N 0.08646(9) 0.96807(9) 0.64689(6) 0.0249(3) Uani 1 1 d . . .
C13 C 0.12085(13) 0.93005(14) 0.70682(8) 0.0366(4) Uani 1 1 d . . .
H13A H 0.0778 0.9470 0.7368 0.055 Uiso 1 1 calc R . .
H13B H 0.1827 0.9553 0.7191 0.055 Uiso 1 1 calc R . .
H13C H 0.1247 0.8627 0.7042 0.055 Uiso 1 1 calc R . .
C14 C 0.07645(14) 1.06949(12) 0.65260(8) 0.0355(4) Uani 1 1 d . . .
H14A H 0.0329 1.0832 0.6829 0.053 Uiso 1 1 calc R . .
H14B H 0.0526 1.0954 0.6134 0.053 Uiso 1 1 calc R . .
H14C H 0.1373 1.0968 0.6653 0.053 Uiso 1 1 calc R . .
C15 C 0.17061(16) 0.51078(14) 0.72274(11) 0.0505(5) Uani 1 1 d . . .
H15A H 0.1218 0.5277 0.7487 0.076 Uiso 1 1 calc R . .
H15B H 0.2246 0.4864 0.7478 0.076 Uiso 1 1 calc R . .
H15C H 0.1468 0.4636 0.6937 0.076 Uiso 1 1 calc R . .
C16 C 0.39443(11) 0.77234(12) 0.69786(7) 0.0285(3) Uani 1 1 d . . .
H16A H 0.3768 0.8319 0.7154 0.034 Uiso 1 1 calc R . .
H16B H 0.4280 0.7360 0.7307 0.034 Uiso 1 1 calc R . .
N17 N 0.45912(9) 0.79093(9) 0.65082(6) 0.0256(3) Uani 1 1 d . . .
C18 C 0.54389(11) 0.83363(13) 0.68106(9) 0.0344(4) Uani 1 1 d . . .
H18A H 0.5718 0.7919 0.7124 0.052 Uiso 1 1 calc R . .
H18B H 0.5275 0.8920 0.6997 0.052 Uiso 1 1 calc R . .
H18C H 0.5886 0.8453 0.6512 0.052 Uiso 1 1 calc R . .
C19 C 0.48229(12) 0.70619(11) 0.61799(8) 0.0307(3) Uani 1 1 d . . .
H19A H 0.4255 0.6684 0.6091 0.037 Uiso 1 1 calc R . .
H19B H 0.5282 0.6691 0.6435 0.037 Uiso 1 1 calc R . .
C20 C 0.52242(13) 0.73214(13) 0.55934(8) 0.0357(4) Uani 1 1 d . . .
H20A H 0.5827 0.7642 0.5686 0.043 Uiso 1 1 calc R . .
H20B H 0.5341 0.6755 0.5363 0.043 Uiso 1 1 calc R . .
N21 N 0.45759(10) 0.79327(10) 0.52173(6) 0.0304(3) Uani 1 1 d . . .
C22 C 0.38359(15) 0.73709(14) 0.48798(9) 0.0462(5) Uani 1 1 d . . .
H22A H 0.4120 0.6955 0.4601 0.069 Uiso 1 1 calc R . .
H22B H 0.3394 0.7780 0.4650 0.069 Uiso 1 1 calc R . .
H22C H 0.3507 0.7008 0.5167 0.069 Uiso 1 1 calc R . .
C23 C 0.51026(15) 0.84318(16) 0.47754(10) 0.0506(5) Uani 1 1 d . . .
H23A H 0.5394 0.7986 0.4519 0.076 Uiso 1 1 calc R . .
H23B H 0.5585 0.8812 0.4993 0.076 Uiso 1 1 calc R . .
H23C H 0.4677 0.8828 0.4522 0.076 Uiso 1 1 calc R . .
O25 O 0.27501(9) 1.02876(9) 0.62742(6) 0.0375(3) Uani 1 1 d . . .
C26 C 0.35927(12) 1.04663(11) 0.63685(7) 0.0287(3) Uani 1 1 d . . .
O27 O 0.42504(8) 0.99558(8) 0.62193(5) 0.0311(3) Uani 1 1 d . . .
C28 C 0.38633(14) 1.13660(12) 0.66801(9) 0.0375(4) Uani 1 1 d . . .
H28A H 0.3756 1.1876 0.6392 0.056 Uiso 1 1 calc R . .
H28B H 0.4524 1.1347 0.6830 0.056 Uiso 1 1 calc R . .
H28C H 0.3486 1.1459 0.7021 0.056 Uiso 1 1 calc R . .
O30 O 0.18199(8) 0.99165(8) 0.50415(5) 0.0308(3) Uani 1 1 d . . .
C31 C 0.25828(11) 0.98945(11) 0.48010(7) 0.0276(3) Uani 1 1 d . . .
O32 O 0.33090(8) 0.95156(8) 0.50183(5) 0.0317(3) Uani 1 1 d . . .
C33 C 0.25956(15) 1.03635(18) 0.41949(9) 0.0525(6) Uani 1 1 d . . .
H33A H 0.3232 1.0361 0.4072 0.079 Uiso 1 1 calc R . .
H33B H 0.2381 1.1002 0.4226 0.079 Uiso 1 1 calc R . .
H33C H 0.2183 1.0033 0.3893 0.079 Uiso 1 1 calc R . .
B B 0.77287(12) 0.55424(11) 0.60298(8) 0.0242(3) Uani 1 1 d . . .
C40 C 0.84197(12) 0.46335(11) 0.60542(8) 0.0296(3) Uani 1 1 d . . .
C41 C 0.92666(12) 0.46659(13) 0.57854(9) 0.0379(4) Uani 1 1 d . . .
H41A H 0.9394 0.5191 0.5550 0.045 Uiso 1 1 calc R . .
C42 C 0.99237(14) 0.39657(15) 0.58485(10) 0.0481(5) Uani 1 1 d . . .
H42A H 1.0492 0.4020 0.5665 0.058 Uiso 1 1 calc R . .
C43 C 0.97451(17) 0.31891(16) 0.61793(10) 0.0555(7) Uani 1 1 d . . .
H43A H 1.0193 0.2709 0.6230 0.067 Uiso 1 1 calc R . .
C44 C 0.89164(18) 0.31152(14) 0.64350(10) 0.0531(6) Uani 1 1 d . . .
H44A H 0.8788 0.2577 0.6657 0.064 Uiso 1 1 calc R . .
C45 C 0.82575(15) 0.38285(12) 0.63706(9) 0.0393(4) Uani 1 1 d . . .
H45A H 0.7685 0.3761 0.6548 0.047 Uiso 1 1 calc R . .
C46 C 0.81681(11) 0.63105(10) 0.65231(7) 0.0243(3) Uani 1 1 d . . .
C47 C 0.90762(10) 0.62919(10) 0.68015(7) 0.0233(3) Uani 1 1 d . . .
H47A H 0.9471 0.5795 0.6713 0.028 Uiso 1 1 calc R . .
C48 C 0.94278(11) 0.69728(11) 0.72040(7) 0.0270(3) Uani 1 1 d . . .
H48A H 1.0053 0.6934 0.7378 0.032 Uiso 1 1 calc R . .
C49 C 0.88768(12) 0.77001(11) 0.73514(7) 0.0311(4) Uani 1 1 d . . .
H49A H 0.9114 0.8164 0.7625 0.037 Uiso 1 1 calc R . .
C50 C 0.79677(13) 0.77389(12) 0.70904(9) 0.0376(4) Uani 1 1 d . . .
H50A H 0.7573 0.8231 0.7189 0.045 Uiso 1 1 calc R . .
C51 C 0.76312(12) 0.70607(12) 0.66851(9) 0.0344(4) Uani 1 1 d . . .
H51A H 0.7007 0.7108 0.6510 0.041 Uiso 1 1 calc R . .
C52 C 0.66915(11) 0.52325(10) 0.62154(7) 0.0246(3) Uani 1 1 d . . .
C53 C 0.64996(12) 0.51816(11) 0.68213(8) 0.0303(3) Uani 1 1 d . . .
H53A H 0.6973 0.5359 0.7125 0.036 Uiso 1 1 calc R . .
C54 C 0.56517(13) 0.48844(12) 0.70009(8) 0.0352(4) Uani 1 1 d . . .
H54A H 0.5557 0.4864 0.7419 0.042 Uiso 1 1 calc R . .
C55 C 0.49447(13) 0.46181(13) 0.65745(9) 0.0364(4) Uani 1 1 d . . .
H55A H 0.4364 0.4412 0.6695 0.044 Uiso 1 1 calc R . .
C56 C 0.51016(12) 0.46585(12) 0.59676(8) 0.0328(4) Uani 1 1 d . . .
H56A H 0.4625 0.4477 0.5667 0.039 Uiso 1 1 calc R . .
C57 C 0.59535(11) 0.49641(11) 0.57960(7) 0.0274(3) Uani 1 1 d . . .
H57A H 0.6040 0.4992 0.5377 0.033 Uiso 1 1 calc R . .
C58 C 0.76625(10) 0.59793(11) 0.53428(7) 0.0260(3) Uani 1 1 d . . .
C59 C 0.75265(11) 0.54013(13) 0.48320(8) 0.0312(3) Uani 1 1 d . . .
H59A H 0.7489 0.4754 0.4893 0.037 Uiso 1 1 calc R . .
C60 C 0.74449(13) 0.57347(15) 0.42450(8) 0.0397(4) Uani 1 1 d . . .
H60A H 0.7344 0.5318 0.3915 0.048 Uiso 1 1 calc R . .
C61 C 0.75098(13) 0.66728(16) 0.41349(9) 0.0440(5) Uani 1 1 d . . .
H61A H 0.7453 0.6904 0.3732 0.053 Uiso 1 1 calc R . .
C62 C 0.76578(13) 0.72636(14) 0.46200(10) 0.0429(5) Uani 1 1 d . . .
H62A H 0.7713 0.7908 0.4553 0.051 Uiso 1 1 calc R . .
C63 C 0.77266(12) 0.69187(12) 0.52114(9) 0.0338(4) Uani 1 1 d . . .
H63A H 0.7821 0.7342 0.5538 0.041 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'
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'
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
O1 Zn1 O30 113.03(5) . . ?
O1 Zn1 N12 122.71(5) . . ?
O30 Zn1 N12 124.26(5) . . ?
O1 Zn1 O25 90.91(5) . . ?
O30 Zn1 O25 92.68(5) . . ?
N12 Zn1 O25 87.35(5) . . ?
O1 Zn1 N8 89.08(5) . . ?
O30 Zn1 N8 97.40(5) . . ?
N12 Zn1 N8 83.45(5) . . ?
O25 Zn1 N8 169.05(5) . . ?
O27 Zn2 O1 113.39(5) . . ?
O27 Zn2 N21 134.71(6) . . ?
O1 Zn2 N21 111.89(5) . . ?
O27 Zn2 O32 91.69(5) . . ?
O1 Zn2 O32 91.02(4) . . ?
N21 Zn2 O32 88.17(5) . . ?
O27 Zn2 N17 95.10(5) . . ?
O1 Zn2 N17 90.09(5) . . ?
N21 Zn2 N17 84.10(5) . . ?
O32 Zn2 N17 172.04(5) . . ?
C1 O1 Zn1 121.82(9) . . ?
C1 O1 Zn2 128.52(9) . . ?
Zn1 O1 Zn2 107.99(5) . . ?
O1 C1 C6 121.15(14) . . ?
O1 C1 C2 118.66(13) . . ?
C6 C1 C2 120.19(14) . . ?
C3 C2 C1 119.03(15) . . ?
C3 C2 C7 120.85(14) . . ?
C1 C2 C7 120.11(13) . . ?
C4 C3 C2 121.76(16) . . ?
C5 C4 C3 117.93(15) . . ?
C5 C4 C15 121.88(17) . . ?
C3 C4 C15 120.17(17) . . ?
C4 C5 C6 122.27(16) . . ?
C5 C6 C1 118.73(15) . . ?
C5 C6 C16 120.21(14) . . ?
C1 C6 C16 121.05(14) . . ?
N8 C7 C2 113.17(12) . . ?
C9 N8 C10 109.67(12) . . ?
C9 N8 C7 108.14(12) . . ?
C10 N8 C7 110.86(12) . . ?
C9 N8 Zn1 111.44(10) . . ?
C10 N8 Zn1 104.94(9) . . ?
C7 N8 Zn1 111.79(9) . . ?
N8 C10 C11 109.85(13) . . ?
N12 C11 C10 110.96(13) . . ?
C13 N12 C11 110.50(13) . . ?
C13 N12 C14 108.60(13) . . ?
C11 N12 C14 109.14(13) . . ?
C13 N12 Zn1 109.28(10) . . ?
C11 N12 Zn1 106.91(9) . . ?
C14 N12 Zn1 112.40(11) . . ?
N17 C16 C6 115.14(13) . . ?
C18 N17 C19 110.92(13) . . ?
C18 N17 C16 107.66(13) . . ?
C19 N17 C16 112.22(13) . . ?
C18 N17 Zn2 112.09(10) . . ?
C19 N17 Zn2 103.76(10) . . ?
C16 N17 Zn2 110.23(9) . . ?
N17 C19 C20 109.62(13) . . ?
N21 C20 C19 111.06(13) . . ?
C23 N21 C20 109.16(14) . . ?
C23 N21 C22 108.74(16) . . ?
C20 N21 C22 109.97(14) . . ?
C23 N21 Zn2 113.93(12) . . ?
C20 N21 Zn2 107.89(10) . . ?
C22 N21 Zn2 107.11(11) . . ?
C26 O25 Zn1 142.93(12) . . ?
O25 C26 O27 125.22(15) . . ?
O25 C26 C28 117.77(16) . . ?
O27 C26 C28 117.00(15) . . ?
C26 O27 Zn2 117.92(11) . . ?
C31 O30 Zn1 117.48(10) . . ?
O32 C31 O30 125.63(15) . . ?
O32 C31 C33 117.94(16) . . ?
O30 C31 C33 116.43(15) . . ?
C31 O32 Zn2 143.20(11) . . ?
C58 B C46 109.98(13) . . ?
C58 B C52 110.95(12) . . ?
C46 B C52 108.77(13) . . ?
C58 B C40 108.83(13) . . ?
C46 B C40 108.84(12) . . ?
C52 B C40 109.43(13) . . ?
C45 C40 C41 115.65(16) . . ?
C45 C40 B 123.90(17) . . ?
C41 C40 B 120.26(16) . . ?
C42 C41 C40 122.9(2) . . ?
C43 C42 C41 119.5(2) . . ?
C44 C43 C42 119.62(18) . . ?
C43 C44 C45 120.5(2) . . ?
C40 C45 C44 121.8(2) . . ?
C47 C46 C51 114.79(14) . . ?
C47 C46 B 124.74(13) . . ?
C51 C46 B 120.45(13) . . ?
C48 C47 C46 122.79(14) . . ?
C49 C48 C47 120.61(15) . . ?
C48 C49 C50 118.44(15) . . ?
C49 C50 C51 120.24(16) . . ?
C50 C51 C46 123.12(16) . . ?
C53 C52 C57 114.75(15) . . ?
C53 C52 B 121.09(14) . . ?
C57 C52 B 124.10(14) . . ?
C54 C53 C52 123.21(15) . . ?
C55 C54 C53 120.32(17) . . ?
C54 C55 C56 118.57(17) . . ?
C55 C56 C57 120.28(16) . . ?
C56 C57 C52 122.87(16) . . ?
C63 C58 C59 114.78(16) . . ?
C63 C58 B 124.68(15) . . ?
C59 C58 B 120.55(14) . . ?
C60 C59 C58 122.88(17) . . ?
C59 C60 C61 120.46(18) . . ?
C62 C61 C60 118.74(18) . . ?
C61 C62 C63 120.22(18) . . ?
C58 C63 C62 122.91(18) . . ?
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 O1 1.9666(10) . ?
Zn1 O30 1.9670(11) . ?
Zn1 N12 2.0821(13) . ?
Zn1 O25 2.1538(12) . ?
Zn1 N8 2.2176(13) . ?
Zn2 O27 1.9626(11) . ?
Zn2 O1 1.9669(10) . ?
Zn2 N21 2.0834(14) . ?
Zn2 O32 2.1435(11) . ?
Zn2 N17 2.1868(13) . ?
O1 C1 1.3535(17) . ?
C1 C6 1.396(2) . ?
C1 C2 1.404(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.501(2) . ?
C3 C4 1.390(2) . ?
C4 C5 1.386(3) . ?
C4 C15 1.509(2) . ?
C5 C6 1.395(2) . ?
C6 C16 1.503(2) . ?
C7 N8 1.4888(19) . ?
N8 C9 1.4768(19) . ?
N8 C10 1.480(2) . ?
C10 C11 1.513(2) . ?
C11 N12 1.483(2) . ?
N12 C13 1.482(2) . ?
N12 C14 1.484(2) . ?
C16 N17 1.485(2) . ?
N17 C18 1.476(2) . ?
N17 C19 1.481(2) . ?
C19 C20 1.518(2) . ?
C20 N21 1.488(2) . ?
N21 C23 1.481(2) . ?
N21 C22 1.489(2) . ?
O25 C26 1.241(2) . ?
C26 O27 1.270(2) . ?
C26 C28 1.511(2) . ?
O30 C31 1.265(2) . ?
C31 O32 1.2408(19) . ?
C31 C33 1.508(2) . ?
B C58 1.645(2) . ?
B C46 1.647(2) . ?
B C52 1.649(2) . ?
B C40 1.650(2) . ?
C40 C45 1.392(3) . ?
C40 C41 1.407(3) . ?
C41 C42 1.387(3) . ?
C42 C43 1.381(4) . ?
C43 C44 1.372(4) . ?
C44 C45 1.403(3) . ?
C46 C47 1.397(2) . ?
C46 C51 1.400(2) . ?
C47 C48 1.395(2) . ?
C48 C49 1.377(2) . ?
C49 C50 1.386(2) . ?
C50 C51 1.390(2) . ?
C52 C53 1.398(2) . ?
C52 C57 1.404(2) . ?
C53 C54 1.388(3) . ?
C54 C55 1.382(3) . ?
C55 C56 1.386(3) . ?
C56 C57 1.390(2) . ?
C58 C63 1.397(2) . ?
C58 C59 1.408(2) . ?
C59 C60 1.384(3) . ?
C60 C61 1.386(3) . ?
C61 C62 1.377(3) . ?
C62 C63 1.399(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139128577
