#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/65/4306591.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_4306591
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         '(C21 H37 N4 O5 Zn2), (C24 H20 B)'
_chemical_formula_sum            'C45 H57 B N4 O5 Zn2'
_chemical_formula_weight         875.50
_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                114.808(3)
_cell_angle_beta                 92.928(3)
_cell_angle_gamma                112.364(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0901(4)
_cell_length_b                   13.8395(4)
_cell_length_c                   15.8316(5)
_cell_measurement_reflns_used    10374
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.5586
_cell_measurement_theta_min      3.6288
_cell_volume                     2152.45(15)
_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 0.897
_diffrn_measured_fraction_theta_max 0.897
_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  0.0699
_diffrn_reflns_av_sigmaI/netI    0.1178
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32353
_diffrn_reflns_theta_full        32.48
_diffrn_reflns_theta_max         32.48
_diffrn_reflns_theta_min         3.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   analytical
_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) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'platy needles'
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.758
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         13958
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0703
_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)+(0.0953P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.1866
_reflns_number_gt                7915
_reflns_number_total             13958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8014173_si_002_4.cif
_cod_data_source_block           Compound_4
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2152.45(11)
_cod_database_code               4306591
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
Zn1 Zn 0.73437(3) 0.44693(4) 0.76585(3) 0.02336(11) Uani 1 1 d . . .
Zn2 Zn 0.44454(3) 0.36789(4) 0.76853(3) 0.02474(11) Uani 1 1 d . . .
O1 O 0.5597(2) 0.3548(2) 0.67976(17) 0.0263(5) Uani 1 1 d . . .
C1 C 0.5276(3) 0.2982(3) 0.5833(2) 0.0206(6) Uani 1 1 d . . .
C2 C 0.5930(3) 0.2388(3) 0.5307(2) 0.0213(7) Uani 1 1 d . . .
C3 C 0.5593(3) 0.1815(3) 0.4305(3) 0.0262(7) Uani 1 1 d . . .
H3A H 0.6049 0.1427 0.3958 0.031 Uiso 1 1 calc R . .
C4 C 0.4604(3) 0.1798(3) 0.3800(3) 0.0299(8) Uani 1 1 d . . .
C5 C 0.3953(3) 0.2365(3) 0.4321(3) 0.0272(8) Uani 1 1 d . . .
H5A H 0.3265 0.2346 0.3985 0.033 Uiso 1 1 calc R . .
C6 C 0.4272(3) 0.2966(3) 0.5326(3) 0.0239(7) Uani 1 1 d . . .
C7 C 0.7019(3) 0.2407(3) 0.5829(3) 0.0261(7) Uani 1 1 d . . .
H7A H 0.6743 0.2000 0.6220 0.031 Uiso 1 1 calc R . .
H7B H 0.7394 0.1979 0.5359 0.031 Uiso 1 1 calc R . .
N8 N 0.7952(2) 0.3659(2) 0.6465(2) 0.0237(6) Uani 1 1 d D . .
H8 H 0.806(4) 0.406(3) 0.613(2) 0.039(12) Uiso 1 1 d D . .
C9 C 0.9157(3) 0.3765(3) 0.6849(3) 0.0288(8) Uani 1 1 d . . .
H9A H 0.9539 0.3471 0.6319 0.035 Uiso 1 1 calc R . .
H9B H 0.9045 0.3289 0.7190 0.035 Uiso 1 1 calc R . .
C10 C 0.9982(3) 0.5083(3) 0.7546(2) 0.0250(7) Uani 1 1 d . . .
H10A H 1.0802 0.5189 0.7816 0.030 Uiso 1 1 calc R . .
H10B H 1.0102 0.5550 0.7197 0.030 Uiso 1 1 calc R . .
N11 N 0.9399(2) 0.5515(3) 0.8334(2) 0.0273(6) Uani 1 1 d . . .
C12 C 0.9853(3) 0.6795(3) 0.8720(3) 0.0353(9) Uani 1 1 d . . .
H12A H 1.0747 0.7191 0.8995 0.053 Uiso 1 1 calc R . .
H12B H 0.9444 0.7086 0.9221 0.053 Uiso 1 1 calc R . .
H12C H 0.9672 0.6967 0.8203 0.053 Uiso 1 1 calc R . .
C13 C 0.9736(4) 0.5275(4) 0.9100(3) 0.0415(10) Uani 1 1 d . . .
H13A H 1.0630 0.5727 0.9380 0.062 Uiso 1 1 calc R . .
H13B H 0.9500 0.4424 0.8833 0.062 Uiso 1 1 calc R . .
H13C H 0.9303 0.5512 0.9598 0.062 Uiso 1 1 calc R . .
C14 C 0.4254(4) 0.1176(5) 0.2719(3) 0.0535(13) Uani 1 1 d . . .
H14A H 0.3795 0.1508 0.2491 0.080 Uiso 1 1 calc R . .
H14B H 0.3735 0.0326 0.2478 0.080 Uiso 1 1 calc R . .
H14C H 0.5003 0.1289 0.2483 0.080 Uiso 1 1 calc R . .
C15 C 0.3548(3) 0.3575(3) 0.5862(3) 0.0289(8) Uani 1 1 d . . .
H15A H 0.4089 0.4438 0.6246 0.035 Uiso 1 1 calc R . .
H15B H 0.2863 0.3457 0.5401 0.035 Uiso 1 1 calc R . .
N16 N 0.3036(3) 0.3088(3) 0.6512(2) 0.0278(6) Uani 1 1 d D . .
H16 H 0.268(4) 0.2291(4) 0.617(3) 0.046(13) Uiso 1 1 d D . .
C17 C 0.2108(3) 0.3468(4) 0.6915(3) 0.0355(9) Uani 1 1 d . . .
H17A H 0.1365 0.3131 0.6398 0.043 Uiso 1 1 calc R . .
H17B H 0.2453 0.4345 0.7236 0.043 Uiso 1 1 calc R . .
C18 C 0.1772(3) 0.3016(4) 0.7639(3) 0.0315(8) Uani 1 1 d . . .
H18A H 0.1140 0.3244 0.7919 0.038 Uiso 1 1 calc R . .
H18B H 0.1416 0.2138 0.7308 0.038 Uiso 1 1 calc R . .
N19 N 0.2881(3) 0.3519(3) 0.8418(2) 0.0310(7) Uani 1 1 d . . .
C20 C 0.3088(4) 0.4703(4) 0.9172(3) 0.0534(13) Uani 1 1 d . . .
H20A H 0.2402 0.4621 0.9484 0.080 Uiso 1 1 calc R . .
H20B H 0.3135 0.5213 0.8880 0.080 Uiso 1 1 calc R . .
H20C H 0.3864 0.5061 0.9652 0.080 Uiso 1 1 calc R . .
C21 C 0.2664(4) 0.2701(5) 0.8833(3) 0.0487(12) Uani 1 1 d . . .
H21A H 0.1969 0.2669 0.9131 0.073 Uiso 1 1 calc R . .
H21B H 0.3407 0.2987 0.9319 0.073 Uiso 1 1 calc R . .
H21C H 0.2471 0.1904 0.8322 0.073 Uiso 1 1 calc R . .
O25 O 0.7146(2) 0.5929(2) 0.8388(2) 0.0387(7) Uani 1 1 d . . .
C26 C 0.6260(4) 0.6176(3) 0.8501(3) 0.0318(8) Uani 1 1 d . . .
O27 O 0.5151(2) 0.5439(2) 0.8314(2) 0.0375(6) Uani 1 1 d . . .
C28 C 0.6531(5) 0.7465(4) 0.8899(4) 0.0503(12) Uani 1 1 d . . .
H28A H 0.7411 0.7967 0.9223 0.075 Uiso 1 1 calc R . .
H28B H 0.6037 0.7653 0.9360 0.075 Uiso 1 1 calc R . .
H28C H 0.6322 0.7611 0.8372 0.075 Uiso 1 1 calc R . .
O30 O 0.7066(2) 0.3469(2) 0.83121(19) 0.0329(6) Uani 1 1 d . . .
C31 C 0.6097(3) 0.2964(3) 0.8519(3) 0.0274(7) Uani 1 1 d . . .
O32 O 0.5116(2) 0.3065(3) 0.8402(2) 0.0358(6) Uani 1 1 d . . .
C33 C 0.6119(5) 0.2184(5) 0.8943(4) 0.0567(14) Uani 1 1 d . . .
H33A H 0.6114 0.1459 0.8444 0.085 Uiso 1 1 calc R . .
H33B H 0.5390 0.1976 0.9196 0.085 Uiso 1 1 calc R . .
H33C H 0.6868 0.2608 0.9465 0.085 Uiso 1 1 calc R . .
B B 0.9373(3) 0.1302(3) 0.2962(3) 0.0234(8) Uani 1 1 d . . .
C40 C 0.8342(3) 0.1359(3) 0.2277(2) 0.0230(7) Uani 1 1 d . . .
C41 C 0.8016(3) 0.2286(3) 0.2623(3) 0.0299(8) Uani 1 1 d . . .
H41A H 0.8417 0.2908 0.3263 0.036 Uiso 1 1 calc R . .
C42 C 0.7127(3) 0.2354(4) 0.2079(3) 0.0362(9) Uani 1 1 d . . .
H42A H 0.6920 0.2998 0.2354 0.043 Uiso 1 1 calc R . .
C43 C 0.6551(3) 0.1476(4) 0.1137(3) 0.0426(11) Uani 1 1 d . . .
H43A H 0.5963 0.1521 0.0752 0.051 Uiso 1 1 calc R . .
C44 C 0.6844(4) 0.0540(4) 0.0770(3) 0.0421(10) Uani 1 1 d . . .
H44A H 0.6455 -0.0065 0.0123 0.050 Uiso 1 1 calc R . .
C45 C 0.7700(3) 0.0462(4) 0.1325(3) 0.0343(9) Uani 1 1 d . . .
H45A H 0.7857 -0.0214 0.1057 0.041 Uiso 1 1 calc R . .
C46 C 1.0012(3) 0.0469(3) 0.2331(2) 0.0237(7) Uani 1 1 d . . .
C47 C 1.0273(3) 0.0394(3) 0.1458(3) 0.0327(8) Uani 1 1 d . . .
H47A H 1.0051 0.0828 0.1207 0.039 Uiso 1 1 calc R . .
C48 C 1.0839(4) -0.0286(4) 0.0945(3) 0.0384(9) Uani 1 1 d . . .
H48A H 1.1003 -0.0301 0.0360 0.046 Uiso 1 1 calc R . .
C49 C 1.1167(4) -0.0942(4) 0.1277(3) 0.0386(10) Uani 1 1 d . . .
H49A H 1.1529 -0.1431 0.0916 0.046 Uiso 1 1 calc R . .
C50 C 1.0956(3) -0.0868(3) 0.2140(3) 0.0374(9) Uani 1 1 d . . .
H50A H 1.1199 -0.1291 0.2392 0.045 Uiso 1 1 calc R . .
C51 C 1.0396(3) -0.0189(3) 0.2645(3) 0.0294(8) Uani 1 1 d . . .
H51A H 1.0262 -0.0163 0.3239 0.035 Uiso 1 1 calc R . .
C52 C 1.0480(3) 0.2666(3) 0.3649(2) 0.0234(7) Uani 1 1 d . . .
C53 C 1.1596(3) 0.3113(3) 0.3414(3) 0.0262(7) Uani 1 1 d . . .
H53A H 1.1730 0.2622 0.2836 0.031 Uiso 1 1 calc R . .
C54 C 1.2522(3) 0.4265(3) 0.4010(3) 0.0351(9) Uani 1 1 d . . .
H54A H 1.3267 0.4543 0.3824 0.042 Uiso 1 1 calc R . .
C55 C 1.2375(4) 0.5002(3) 0.4856(3) 0.0389(10) Uani 1 1 d . . .
H55A H 1.3014 0.5778 0.5263 0.047 Uiso 1 1 calc R . .
C56 C 1.1270(4) 0.4587(3) 0.5103(3) 0.0373(9) Uani 1 1 d . . .
H56A H 1.1144 0.5086 0.5682 0.045 Uiso 1 1 calc R . .
C57 C 1.0351(3) 0.3450(3) 0.4510(3) 0.0324(8) Uani 1 1 d . . .
H57A H 0.9601 0.3189 0.4694 0.039 Uiso 1 1 calc R . .
C58 C 0.8667(3) 0.0758(3) 0.3638(2) 0.0244(7) Uani 1 1 d . . .
C59 C 0.9311(4) 0.0975(3) 0.4509(3) 0.0327(8) Uani 1 1 d . . .
H59A H 1.0179 0.1458 0.4717 0.039 Uiso 1 1 calc R . .
C60 C 0.8730(4) 0.0512(4) 0.5081(3) 0.0393(10) Uani 1 1 d . . .
H60A H 0.9203 0.0683 0.5668 0.047 Uiso 1 1 calc R . .
C61 C 0.7487(4) -0.0187(4) 0.4807(3) 0.0401(10) Uani 1 1 d . . .
H61A H 0.7088 -0.0489 0.5205 0.048 Uiso 1 1 calc R . .
C62 C 0.6817(4) -0.0450(3) 0.3946(3) 0.0375(9) Uani 1 1 d . . .
H62A H 0.5953 -0.0950 0.3741 0.045 Uiso 1 1 calc R . .
C63 C 0.7400(3) 0.0016(3) 0.3373(3) 0.0296(8) Uani 1 1 d . . .
H63A H 0.6919 -0.0179 0.2782 0.036 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
O25 Zn1 O30 113.34(12) . . ?
O25 Zn1 O1 93.64(10) . . ?
O30 Zn1 O1 95.10(10) . . ?
O25 Zn1 N8 141.05(12) . . ?
O30 Zn1 N8 105.15(11) . . ?
O1 Zn1 N8 88.61(10) . . ?
O25 Zn1 N11 89.43(11) . . ?
O30 Zn1 N11 94.56(10) . . ?
O1 Zn1 N11 167.75(10) . . ?
N8 Zn1 N11 81.61(11) . . ?
O32 Zn2 O27 114.34(12) . . ?
O32 Zn2 O1 93.50(10) . . ?
O27 Zn2 O1 95.44(11) . . ?
O32 Zn2 N16 140.60(12) . . ?
O27 Zn2 N16 104.55(12) . . ?
O1 Zn2 N16 88.79(11) . . ?
O32 Zn2 N19 89.87(11) . . ?
O27 Zn2 N19 92.80(12) . . ?
O1 Zn2 N19 168.88(10) . . ?
N16 Zn2 N19 81.92(12) . . ?
C1 O1 Zn2 126.98(19) . . ?
C1 O1 Zn1 126.50(19) . . ?
Zn2 O1 Zn1 106.51(11) . . ?
O1 C1 C2 120.8(3) . . ?
O1 C1 C6 120.5(3) . . ?
C2 C1 C6 118.7(3) . . ?
C3 C2 C1 120.1(3) . . ?
C3 C2 C7 120.1(3) . . ?
C1 C2 C7 119.8(3) . . ?
C4 C3 C2 121.5(3) . . ?
C5 C4 C3 118.0(3) . . ?
C5 C4 C14 121.2(4) . . ?
C3 C4 C14 120.8(4) . . ?
C4 C5 C6 122.4(3) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C15 120.6(3) . . ?
C1 C6 C15 120.0(3) . . ?
N8 C7 C2 109.7(3) . . ?
C9 N8 C7 113.3(3) . . ?
C9 N8 Zn1 106.1(2) . . ?
C7 N8 Zn1 110.7(2) . . ?
N8 C9 C10 107.4(3) . . ?
N11 C10 C9 109.8(3) . . ?
C12 N11 C13 109.0(3) . . ?
C12 N11 C10 108.7(3) . . ?
C13 N11 C10 109.8(3) . . ?
C12 N11 Zn1 113.8(2) . . ?
C13 N11 Zn1 110.4(2) . . ?
C10 N11 Zn1 105.13(19) . . ?
N16 C15 C6 110.2(3) . . ?
C17 N16 C15 113.1(3) . . ?
C17 N16 Zn2 106.3(2) . . ?
C15 N16 Zn2 110.2(2) . . ?
N16 C17 C18 107.2(3) . . ?
N19 C18 C17 110.6(3) . . ?
C20 N19 C21 109.8(4) . . ?
C20 N19 C18 110.0(3) . . ?
C21 N19 C18 108.1(3) . . ?
C20 N19 Zn2 110.4(2) . . ?
C21 N19 Zn2 114.0(2) . . ?
C18 N19 Zn2 104.3(2) . . ?
C26 O25 Zn1 135.6(3) . . ?
O25 C26 O27 125.4(4) . . ?
O25 C26 C28 117.4(3) . . ?
O27 C26 C28 117.2(4) . . ?
C26 O27 Zn2 127.9(3) . . ?
C31 O30 Zn1 128.4(2) . . ?
O30 C31 O32 125.2(3) . . ?
O30 C31 C33 117.0(3) . . ?
O32 C31 C33 117.7(3) . . ?
C31 O32 Zn2 135.4(2) . . ?
C46 B C58 109.2(3) . . ?
C46 B C52 108.2(3) . . ?
C58 B C52 109.9(3) . . ?
C46 B C40 112.7(3) . . ?
C58 B C40 108.0(3) . . ?
C52 B C40 108.7(3) . . ?
C41 C40 C45 115.2(3) . . ?
C41 C40 B 121.4(3) . . ?
C45 C40 B 123.4(3) . . ?
C40 C41 C42 123.3(4) . . ?
C43 C42 C41 119.6(4) . . ?
C44 C43 C42 118.8(4) . . ?
C43 C44 C45 121.2(4) . . ?
C44 C45 C40 121.9(4) . . ?
C51 C46 C47 113.9(3) . . ?
C51 C46 B 122.7(3) . . ?
C47 C46 B 123.4(3) . . ?
C48 C47 C46 122.9(4) . . ?
C49 C48 C47 120.6(4) . . ?
C50 C49 C48 118.3(4) . . ?
C49 C50 C51 120.7(4) . . ?
C50 C51 C46 123.6(4) . . ?
C53 C52 C57 115.6(3) . . ?
C53 C52 B 122.6(3) . . ?
C57 C52 B 121.7(3) . . ?
C52 C53 C54 121.6(4) . . ?
C55 C54 C53 121.2(4) . . ?
C54 C55 C56 118.4(3) . . ?
C57 C56 C55 120.3(4) . . ?
C56 C57 C52 122.8(4) . . ?
C63 C58 C59 115.0(3) . . ?
C63 C58 B 122.9(3) . . ?
C59 C58 B 122.0(3) . . ?
C60 C59 C58 122.6(4) . . ?
C61 C60 C59 120.5(4) . . ?
C60 C61 C62 119.1(4) . . ?
C61 C62 C63 120.3(4) . . ?
C62 C63 C58 122.4(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 O25 1.978(3) . ?
Zn1 O30 1.996(3) . ?
Zn1 O1 2.035(2) . ?
Zn1 N8 2.088(3) . ?
Zn1 N11 2.260(3) . ?
Zn2 O32 1.976(3) . ?
Zn2 O27 1.987(3) . ?
Zn2 O1 2.031(2) . ?
Zn2 N16 2.089(3) . ?
Zn2 N19 2.257(3) . ?
O1 C1 1.342(4) . ?
C1 C2 1.408(5) . ?
C1 C6 1.408(4) . ?
C2 C3 1.395(5) . ?
C2 C7 1.504(4) . ?
C3 C4 1.391(5) . ?
C4 C5 1.381(5) . ?
C4 C14 1.503(5) . ?
C5 C6 1.398(5) . ?
C6 C15 1.495(5) . ?
C7 N8 1.491(4) . ?
N8 C9 1.478(4) . ?
C9 C10 1.534(5) . ?
C10 N11 1.482(5) . ?
N11 C12 1.459(5) . ?
N11 C13 1.462(5) . ?
C15 N16 1.491(5) . ?
N16 C17 1.478(5) . ?
C17 C18 1.525(6) . ?
C18 N19 1.485(5) . ?
N19 C20 1.480(5) . ?
N19 C21 1.482(5) . ?
O25 C26 1.242(5) . ?
C26 O27 1.262(4) . ?
C26 C28 1.509(6) . ?
O30 C31 1.256(4) . ?
C31 O32 1.260(4) . ?
C31 C33 1.497(5) . ?
B C46 1.647(5) . ?
B C58 1.650(5) . ?
B C52 1.656(5) . ?
B C40 1.656(5) . ?
C40 C41 1.386(5) . ?
C40 C45 1.411(5) . ?
C41 C42 1.398(5) . ?
C42 C43 1.384(6) . ?
C43 C44 1.371(7) . ?
C44 C45 1.388(5) . ?
C46 C51 1.404(5) . ?
C46 C47 1.404(5) . ?
C47 C48 1.385(6) . ?
C48 C49 1.381(6) . ?
C49 C50 1.373(6) . ?
C50 C51 1.375(6) . ?
C52 C53 1.397(5) . ?
C52 C57 1.404(5) . ?
C53 C54 1.399(5) . ?
C54 C55 1.372(6) . ?
C55 C56 1.388(6) . ?
C56 C57 1.384(5) . ?
C58 C63 1.397(5) . ?
C58 C59 1.401(5) . ?
C59 C60 1.392(5) . ?
C60 C61 1.363(6) . ?
C61 C62 1.376(6) . ?
C62 C63 1.395(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139128578
