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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/17/4321715.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_4321715
loop_
_publ_author_name
'David A. Shultz'
'Scot H. Bodnar'
'Kira E. Vostrikova'
'Jeff W. Kampf'
_publ_section_title
;
 Synthesis and Structure of a Complex Having a Quartet Ground State with
 Three Entirely Different Spin Carriers: Nitronyl Nitroxide,
 o-Semiquinone, and CuII
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6091
_journal_page_last               6093
_journal_paper_doi               10.1021/ic0009122
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C56 H69 B N8 O4 Zn'
_chemical_formula_weight         994.37
_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                 98.240(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5781(12)
_cell_length_b                   17.7408(17)
_cell_length_c                   24.440(2)
_cell_measurement_reflns_used    6650
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.26
_cell_volume                     5397.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1162
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50007
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-38.'
_exptl_crystal_colour            maroon
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0470P)²+23.7979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1907
_reflns_number_gt                7030
_reflns_number_total             9202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0009122.cif
_cod_data_source_block           znnsq
_cod_original_cell_volume        5397.3(9)
_cod_database_code               4321715
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 0.30583(5) 0.06324(4) 0.24423(3) 0.0216(2) Uani 1 1 d . . .
O1 O 0.4072(3) 0.1577(2) 0.23408(15) 0.0257(9) Uani 1 1 d . . .
O2 O 0.3326(3) 0.0467(2) 0.16731(15) 0.0277(9) Uani 1 1 d . . .
O3 O 0.5510(5) 0.2861(3) 0.01017(19) 0.0693(18) Uani 1 1 d . . .
O4 O 0.3434(6) 0.0718(4) -0.0231(2) 0.085(2) Uani 1 1 d . . .
C1 C 0.4283(4) 0.1610(3) 0.1850(2) 0.0211(12) Uani 1 1 d . . .
C2 C 0.4936(4) 0.2189(3) 0.1641(2) 0.0229(12) Uani 1 1 d . . .
C3 C 0.5002(4) 0.2190(3) 0.1095(2) 0.0221(12) Uani 1 1 d . . .
H3 H 0.5426 0.2569 0.0957 0.060(3) Uiso 1 1 calc R . .
C4 C 0.4467(5) 0.1647(3) 0.0706(2) 0.0273(13) Uani 1 1 d . . .
C5 C 0.3913(5) 0.1050(3) 0.0900(2) 0.0263(13) Uani 1 1 d . . .
H5 H 0.3592 0.0675 0.0652 0.060(3) Uiso 1 1 calc R . .
C6 C 0.3830(4) 0.1005(3) 0.1469(2) 0.0226(12) Uani 1 1 d . . .
C7 C 0.5485(5) 0.2783(3) 0.2038(2) 0.0259(13) Uani 1 1 d . . .
C8 C 0.6170(5) 0.3312(3) 0.1747(2) 0.0333(15) Uani 1 1 d . . .
H8A H 0.6715 0.3020 0.1590 0.060(3) Uiso 1 1 calc R . .
H8B H 0.6524 0.3679 0.2013 0.060(3) Uiso 1 1 calc R . .
H8C H 0.5714 0.3578 0.1450 0.060(3) Uiso 1 1 calc R . .
C9 C 0.6222(5) 0.2403(4) 0.2515(2) 0.0317(14) Uani 1 1 d . . .
H9A H 0.5813 0.2023 0.2689 0.060(3) Uiso 1 1 calc R . .
H9B H 0.6498 0.2784 0.2790 0.060(3) Uiso 1 1 calc R . .
H9C H 0.6824 0.2160 0.2371 0.060(3) Uiso 1 1 calc R . .
C10 C 0.4637(5) 0.3257(4) 0.2274(3) 0.0361(15) Uani 1 1 d . . .
H10A H 0.4192 0.3523 0.1973 0.060(3) Uiso 1 1 calc R . .
H10B H 0.4996 0.3625 0.2538 0.060(3) Uiso 1 1 calc R . .
H10C H 0.4183 0.2927 0.2464 0.060(3) Uiso 1 1 calc R . .
C11 C 0.4495(5) 0.1746(3) 0.0124(2) 0.0262(13) Uani 1 1 d . . .
C12 C 0.4645(6) 0.2317(4) -0.0747(2) 0.0381(16) Uani 1 1 d . . .
C13 C 0.4297(6) 0.1490(4) -0.0845(2) 0.0401(17) Uani 1 1 d . . .
C14 C 0.5584(7) 0.2572(5) -0.1019(3) 0.063(2) Uani 1 1 d . . .
H14A H 0.5814 0.3074 -0.0882 0.060(3) Uiso 1 1 calc R . .
H14B H 0.5370 0.2594 -0.1421 0.060(3) Uiso 1 1 calc R . .
H14C H 0.6180 0.2216 -0.0933 0.060(3) Uiso 1 1 calc R . .
C15 C 0.3741(7) 0.2897(4) -0.0867(3) 0.056(2) Uani 1 1 d . . .
H15A H 0.3146 0.2757 -0.0668 0.060(3) Uiso 1 1 calc R . .
H15B H 0.3487 0.2910 -0.1265 0.060(3) Uiso 1 1 calc R . .
H15C H 0.4012 0.3396 -0.0744 0.060(3) Uiso 1 1 calc R . .
C16 C 0.5199(7) 0.0959(5) -0.0950(3) 0.062(2) Uani 1 1 d . . .
H16A H 0.5818 0.1030 -0.0662 0.060(3) Uiso 1 1 calc R . .
H16B H 0.5410 0.1069 -0.1312 0.060(3) Uiso 1 1 calc R . .
H16C H 0.4949 0.0436 -0.0943 0.060(3) Uiso 1 1 calc R . .
C17 C 0.3322(6) 0.1382(5) -0.1281(3) 0.052(2) Uani 1 1 d . . .
H17A H 0.3094 0.0854 -0.1285 0.060(3) Uiso 1 1 calc R . .
H17B H 0.3507 0.1518 -0.1645 0.060(3) Uiso 1 1 calc R . .
H17C H 0.2736 0.1705 -0.1196 0.060(3) Uiso 1 1 calc R . .
C18 C 0.0724(5) 0.1281(4) 0.4069(2) 0.0346(15) Uani 1 1 d . . .
H18A H 0.0283 0.0824 0.4031 0.060(3) Uiso 1 1 calc R . .
H18B H 0.0291 0.1707 0.4165 0.060(3) Uiso 1 1 calc R . .
H18C H 0.1335 0.1207 0.4362 0.060(3) Uiso 1 1 calc R . .
C19 C 0.1130(4) 0.1441(3) 0.3533(2) 0.0238(13) Uani 1 1 d . . .
C20 C 0.1010(5) 0.2081(3) 0.3212(2) 0.0263(13) Uani 1 1 d . . .
H20 H 0.0641 0.2528 0.3287 0.060(3) Uiso 1 1 calc R . .
C21 C 0.1532(4) 0.1948(3) 0.2757(2) 0.0200(12) Uani 1 1 d . . .
C22 C 0.1646(4) 0.2423(3) 0.2278(2) 0.0236(13) Uani 1 1 d . . .
C23 C 0.1700(5) 0.2111(3) 0.1759(2) 0.0277(14) Uani 1 1 d . . .
H23 H 0.1614 0.1582 0.1709 0.060(3) Uiso 1 1 calc R . .
C24 C 0.1877(5) 0.2557(3) 0.1316(2) 0.0289(14) Uani 1 1 d . . .
H24 H 0.1916 0.2330 0.0967 0.060(3) Uiso 1 1 calc R . .
C25 C 0.1998(5) 0.3337(3) 0.1377(2) 0.0280(14) Uani 1 1 d . . .
C26 C 0.1893(5) 0.3652(4) 0.1883(2) 0.0302(14) Uani 1 1 d . . .
H26 H 0.1943 0.4183 0.1929 0.060(3) Uiso 1 1 calc R . .
C27 C 0.1713(5) 0.3204(3) 0.2328(2) 0.0266(13) Uani 1 1 d . . .
H27 H 0.1636 0.3434 0.2672 0.060(3) Uiso 1 1 calc R . .
C28 C 0.2249(5) 0.3849(4) 0.0911(2) 0.0336(15) Uani 1 1 d . . .
H28 H 0.2794 0.4223 0.1081 0.060(3) Uiso 1 1 calc R . .
C29 C 0.2746(6) 0.3438(4) 0.0461(3) 0.0466(19) Uani 1 1 d . . .
H29A H 0.3359 0.3137 0.0631 0.060(3) Uiso 1 1 calc R . .
H29B H 0.2990 0.3808 0.0208 0.060(3) Uiso 1 1 calc R . .
H29C H 0.2208 0.3106 0.0255 0.060(3) Uiso 1 1 calc R . .
C30 C 0.1276(6) 0.4295(4) 0.0658(3) 0.053(2) Uani 1 1 d . . .
H30A H 0.1485 0.4649 0.0385 0.060(3) Uiso 1 1 calc R . .
H30B H 0.0984 0.4575 0.0948 0.060(3) Uiso 1 1 calc R . .
H30C H 0.0728 0.3949 0.0476 0.060(3) Uiso 1 1 calc R . .
C31 C 0.0918(5) -0.1410(4) 0.3536(2) 0.0334(15) Uani 1 1 d . . .
H31A H 0.1571 -0.1538 0.3788 0.060(3) Uiso 1 1 calc R . .
H31B H 0.0479 -0.1863 0.3455 0.060(3) Uiso 1 1 calc R . .
H31C H 0.0507 -0.1031 0.3709 0.060(3) Uiso 1 1 calc R . .
C32 C 0.1220(4) -0.1099(3) 0.3010(3) 0.0280(14) Uani 1 1 d . . .
C33 C 0.1088(5) -0.1406(3) 0.2489(2) 0.0301(14) Uani 1 1 d . . .
H33 H 0.0754 -0.1873 0.2380 0.060(3) Uiso 1 1 calc R . .
C34 C 0.1542(5) -0.0897(3) 0.2150(2) 0.0256(13) Uani 1 1 d . . .
C35 C 0.1538(5) -0.0972(4) 0.1550(3) 0.0335(15) Uani 1 1 d . . .
C36 C 0.1594(5) -0.1686(5) 0.1318(3) 0.051(2) Uani 1 1 d . . .
H36 H 0.1666 -0.2121 0.1547 0.060(3) Uiso 1 1 calc R . .
C37 C 0.1543(6) -0.1755(6) 0.0740(3) 0.068(3) Uani 1 1 d . . .
H37 H 0.1597 -0.2243 0.0585 0.060(3) Uiso 1 1 calc R . .
C38 C 0.1416(6) -0.1139(6) 0.0391(3) 0.066(3) Uani 1 1 d . . .
C39 C 0.1345(6) -0.0436(5) 0.0630(3) 0.054(2) Uani 1 1 d . . .
H39 H 0.1253 -0.0002 0.0400 0.060(3) Uiso 1 1 calc R . .
C40 C 0.1404(5) -0.0356(4) 0.1193(3) 0.0425(17) Uani 1 1 d . . .
H40 H 0.1352 0.0135 0.1343 0.060(3) Uiso 1 1 calc R . .
C41 C 0.1370(8) -0.1217(7) -0.0235(4) 0.084(3) Uani 1 1 d . . .
H41 H 0.1150 -0.0707 -0.0385 0.060(3) Uiso 1 1 calc R . .
C42 C 0.2445(9) -0.1342(8) -0.0394(4) 0.112(4) Uani 1 1 d . . .
H42A H 0.2745 -0.1815 -0.0230 0.060(3) Uiso 1 1 calc R . .
H42B H 0.2919 -0.0923 -0.0260 0.060(3) Uiso 1 1 calc R . .
H42C H 0.2386 -0.1373 -0.0798 0.060(3) Uiso 1 1 calc R . .
C43 C 0.0506(10) -0.1719(8) -0.0473(5) 0.133(5) Uani 1 1 d . . .
H43A H 0.0363 -0.1641 -0.0874 0.060(3) Uiso 1 1 calc R . .
H43B H -0.0144 -0.1609 -0.0310 0.060(3) Uiso 1 1 calc R . .
H43C H 0.0721 -0.2243 -0.0396 0.060(3) Uiso 1 1 calc R . .
C44 C 0.3595(5) -0.0344(4) 0.4558(2) 0.0348(15) Uani 1 1 d . . .
H44A H 0.3180 0.0051 0.4711 0.060(3) Uiso 1 1 calc R . .
H44B H 0.4204 -0.0490 0.4834 0.060(3) Uiso 1 1 calc R . .
H44C H 0.3135 -0.0784 0.4460 0.060(3) Uiso 1 1 calc R . .
C45 C 0.4004(5) -0.0051(3) 0.4050(2) 0.0242(13) Uani 1 1 d . . .
C46 C 0.5034(5) 0.0036(3) 0.3951(2) 0.0277(14) Uani 1 1 d . . .
H46 H 0.5667 -0.0041 0.4207 0.060(3) Uiso 1 1 calc R . .
C47 C 0.4984(4) 0.0262(3) 0.3398(2) 0.0232(13) Uani 1 1 d . . .
C48 C 0.5895(5) 0.0405(3) 0.3091(2) 0.0273(14) Uani 1 1 d . . .
C49 C 0.5838(5) 0.0255(3) 0.2527(3) 0.0321(15) Uani 1 1 d . . .
H49 H 0.5191 0.0067 0.2323 0.060(3) Uiso 1 1 calc R . .
C50 C 0.6732(6) 0.0383(3) 0.2263(3) 0.0411(17) Uani 1 1 d . . .
H50 H 0.6679 0.0293 0.1876 0.060(3) Uiso 1 1 calc R . .
C51 C 0.7700(6) 0.0637(4) 0.2548(4) 0.053(2) Uani 1 1 d . . .
C52 C 0.7743(5) 0.0797(4) 0.3110(3) 0.0478(19) Uani 1 1 d . . .
H52 H 0.8391 0.0985 0.3311 0.060(3) Uiso 1 1 calc R . .
C53 C 0.6862(5) 0.0688(4) 0.3378(3) 0.0389(16) Uani 1 1 d . . .
H53 H 0.6909 0.0805 0.3760 0.060(3) Uiso 1 1 calc R . .
C54 C 0.8677(8) 0.0773(5) 0.2256(5) 0.093(4) Uani 1 1 d . . .
H54 H 0.9211 0.0837 0.2597 0.060(3) Uiso 1 1 calc R . .
C55 C 0.9126(9) 0.0195(7) 0.2063(6) 0.126(4) Uani 1 1 d . . .
H55A H 0.8666 0.0005 0.1734 0.060(3) Uiso 1 1 calc R . .
H55B H 0.9230 -0.0201 0.2345 0.060(3) Uiso 1 1 calc R . .
H55C H 0.9824 0.0342 0.1963 0.060(3) Uiso 1 1 calc R . .
C56 C 0.8753(7) 0.1522(5) 0.2050(4) 0.072(3) Uani 1 1 d . . .
H56A H 0.9430 0.1578 0.1899 0.060(3) Uiso 1 1 calc R . .
H56B H 0.8734 0.1884 0.2351 0.060(3) Uiso 1 1 calc R . .
H56C H 0.8149 0.1618 0.1758 0.060(3) Uiso 1 1 calc R . .
N1 N 0.4959(5) 0.2315(3) -0.0130(2) 0.0373(13) Uani 1 1 d . . .
N2 N 0.4004(5) 0.1295(3) -0.0287(2) 0.0459(15) Uani 1 1 d . . .
N3 N 0.1958(4) 0.1251(3) 0.28012(18) 0.0225(10) Uani 1 1 d . . .
N4 N 0.1704(4) 0.0941(3) 0.32778(18) 0.0229(11) Uani 1 1 d . . .
N5 N 0.1950(4) -0.0308(3) 0.24561(18) 0.0248(11) Uani 1 1 d . . .
N6 N 0.1730(4) -0.0431(3) 0.29872(18) 0.0232(11) Uani 1 1 d . . .
N7 N 0.3953(4) 0.0308(3) 0.31710(18) 0.0222(11) Uani 1 1 d . . .
N8 N 0.3342(4) 0.0129(3) 0.35763(18) 0.0229(11) Uani 1 1 d . . .
B1 B 0.2106(5) 0.0132(4) 0.3457(3) 0.0250(15) Uani 1 1 d . . .
H1 H 0.1805 -0.0019 0.3798 0.060(3) 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
O2 Zn1 N7 129.58(17) . . ?
O2 Zn1 N3 134.46(17) . . ?
N7 Zn1 N3 95.65(17) . . ?
O2 Zn1 O1 79.67(14) . . ?
N7 Zn1 O1 93.34(16) . . ?
N3 Zn1 O1 94.59(16) . . ?
O2 Zn1 N5 95.60(16) . . ?
N7 Zn1 N5 92.56(17) . . ?
N3 Zn1 N5 86.05(17) . . ?
O1 Zn1 N5 173.98(16) . . ?
C1 O1 Zn1 110.8(3) . . ?
C6 O2 Zn1 114.8(3) . . ?
O1 C1 C2 124.8(5) . . ?
O1 C1 C6 116.6(5) . . ?
C2 C1 C6 118.6(5) . . ?
C3 C2 C1 117.8(5) . . ?
C3 C2 C7 122.7(5) . . ?
C1 C2 C7 119.4(5) . . ?
C2 C3 C4 124.0(5) . . ?
C5 C4 C11 120.9(5) . . ?
C5 C4 C3 119.5(5) . . ?
C11 C4 C3 119.6(5) . . ?
C4 C5 C6 119.3(5) . . ?
O2 C6 C5 122.3(5) . . ?
O2 C6 C1 117.4(5) . . ?
C5 C6 C1 120.2(5) . . ?
C8 C7 C2 111.3(5) . . ?
C8 C7 C10 108.0(5) . . ?
C2 C7 C10 110.0(5) . . ?
C8 C7 C9 107.8(5) . . ?
C2 C7 C9 110.3(5) . . ?
C10 C7 C9 109.4(5) . . ?
N1 C11 N2 106.2(5) . . ?
N1 C11 C4 127.8(5) . . ?
N2 C11 C4 125.9(5) . . ?
N1 C12 C14 109.5(6) . . ?
N1 C12 C15 105.9(5) . . ?
C14 C12 C15 108.7(6) . . ?
N1 C12 C13 100.5(5) . . ?
C14 C12 C13 116.2(6) . . ?
C15 C12 C13 115.1(6) . . ?
N2 C13 C17 109.2(6) . . ?
N2 C13 C16 107.2(6) . . ?
C17 C13 C16 110.4(6) . . ?
N2 C13 C12 100.4(5) . . ?
C17 C13 C12 114.4(6) . . ?
C16 C13 C12 114.4(6) . . ?
N4 C19 C20 107.5(5) . . ?
N4 C19 C18 123.4(5) . . ?
C20 C19 C18 129.1(5) . . ?
C19 C20 C21 106.8(5) . . ?
N3 C21 C20 108.6(5) . . ?
N3 C21 C22 120.6(5) . . ?
C20 C21 C22 130.8(5) . . ?
C23 C22 C27 117.8(5) . . ?
C23 C22 C21 121.4(5) . . ?
C27 C22 C21 120.8(5) . . ?
C24 C23 C22 121.3(6) . . ?
C23 C24 C25 120.6(5) . . ?
C26 C25 C24 118.2(5) . . ?
C26 C25 C28 119.0(6) . . ?
C24 C25 C28 122.8(5) . . ?
C25 C26 C27 121.1(6) . . ?
C26 C27 C22 120.9(5) . . ?
C30 C28 C25 112.0(5) . . ?
C30 C28 C29 110.2(5) . . ?
C25 C28 C29 113.8(5) . . ?
N6 C32 C33 107.7(5) . . ?
N6 C32 C31 122.6(5) . . ?
C33 C32 C31 129.7(6) . . ?
C32 C33 C34 106.7(5) . . ?
N5 C34 C33 109.0(5) . . ?
N5 C34 C35 124.9(5) . . ?
C33 C34 C35 126.0(5) . . ?
C36 C35 C40 117.8(6) . . ?
C36 C35 C34 119.6(6) . . ?
C40 C35 C34 122.4(6) . . ?
C35 C36 C37 119.3(8) . . ?
C38 C37 C36 122.2(8) . . ?
C37 C38 C39 117.6(7) . . ?
C37 C38 C41 122.0(9) . . ?
C39 C38 C41 120.4(9) . . ?
C40 C39 C38 121.2(8) . . ?
C39 C40 C35 122.0(7) . . ?
C43 C41 C42 117.3(10) . . ?
C43 C41 C38 112.0(9) . . ?
C42 C41 C38 111.9(8) . . ?
C46 C45 N8 107.6(5) . . ?
C46 C45 C44 129.4(5) . . ?
N8 C45 C44 122.9(5) . . ?
C45 C46 C47 107.0(5) . . ?
N7 C47 C46 108.9(5) . . ?
N7 C47 C48 123.7(5) . . ?
C46 C47 C48 127.3(5) . . ?
C49 C48 C53 118.6(6) . . ?
C49 C48 C47 122.3(5) . . ?
C53 C48 C47 119.1(5) . . ?
C50 C49 C48 119.7(6) . . ?
C51 C50 C49 121.9(7) . . ?
C50 C51 C52 117.9(6) . . ?
C50 C51 C54 121.5(8) . . ?
C52 C51 C54 120.5(8) . . ?
C53 C52 C51 121.3(7) . . ?
C52 C53 C48 120.6(7) . . ?
C55 C54 C56 123.6(8) . . ?
C55 C54 C51 117.9(8) . . ?
C56 C54 C51 114.3(7) . . ?
O3 N1 C11 127.2(5) . . ?
O3 N1 C12 119.4(5) . . ?
C11 N1 C12 113.0(5) . . ?
O4 N2 C11 126.8(5) . . ?
O4 N2 C13 120.0(5) . . ?
C11 N2 C13 112.9(5) . . ?
C21 N3 N4 107.5(4) . . ?
C21 N3 Zn1 137.7(4) . . ?
N4 N3 Zn1 113.7(3) . . ?
C19 N4 N3 109.6(4) . . ?
C19 N4 B1 130.3(5) . . ?
N3 N4 B1 120.1(4) . . ?
C34 N5 N6 106.8(4) . . ?
C34 N5 Zn1 141.4(4) . . ?
N6 N5 Zn1 110.5(3) . . ?
C32 N6 N5 109.7(5) . . ?
C32 N6 B1 129.3(5) . . ?
N5 N6 B1 121.0(4) . . ?
C47 N7 N8 107.2(4) . . ?
C47 N7 Zn1 139.2(4) . . ?
N8 N7 Zn1 113.4(3) . . ?
C45 N8 N7 109.3(4) . . ?
C45 N8 B1 129.7(4) . . ?
N7 N8 B1 121.0(4) . . ?
N8 B1 N6 109.4(5) . . ?
N8 B1 N4 109.6(5) . . ?
N6 B1 N4 109.5(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 O2 1.979(4) . ?
Zn1 N7 2.048(5) . ?
Zn1 N3 2.058(4) . ?
Zn1 O1 2.142(4) . ?
Zn1 N5 2.177(5) . ?
O1 C1 1.267(6) . ?
O2 C6 1.286(6) . ?
O3 N1 1.276(7) . ?
O4 N2 1.268(7) . ?
C1 C2 1.451(8) . ?
C1 C6 1.481(8) . ?
C2 C3 1.350(7) . ?
C2 C7 1.529(8) . ?
C3 C4 1.448(8) . ?
C4 C5 1.389(8) . ?
C4 C11 1.440(8) . ?
C5 C6 1.410(8) . ?
C7 C8 1.519(8) . ?
C7 C10 1.533(8) . ?
C7 C9 1.537(8) . ?
C11 N1 1.359(7) . ?
C11 N2 1.361(8) . ?
C12 N1 1.503(7) . ?
C12 C14 1.507(9) . ?
C12 C15 1.532(9) . ?
C12 C13 1.539(9) . ?
C13 N2 1.502(8) . ?
C13 C17 1.518(9) . ?
C13 C16 1.525(10) . ?
C18 C19 1.500(7) . ?
C19 N4 1.351(7) . ?
C19 C20 1.376(8) . ?
C20 C21 1.393(7) . ?
C21 N3 1.346(7) . ?
C21 C22 1.465(8) . ?
C22 C23 1.392(8) . ?
C22 C27 1.393(8) . ?
C23 C24 1.385(8) . ?
C24 C25 1.398(8) . ?
C25 C26 1.382(8) . ?
C25 C28 1.524(8) . ?
C26 C27 1.391(8) . ?
C28 C30 1.514(9) . ?
C28 C29 1.526(9) . ?
C31 C32 1.497(8) . ?
C32 N6 1.353(7) . ?
C32 C33 1.373(8) . ?
C33 C34 1.402(8) . ?
C34 N5 1.344(7) . ?
C34 C35 1.470(8) . ?
C35 C36 1.393(9) . ?
C35 C40 1.395(9) . ?
C36 C37 1.412(10) . ?
C37 C38 1.380(13) . ?
C38 C39 1.385(12) . ?
C38 C41 1.529(11) . ?
C39 C40 1.374(9) . ?
C41 C43 1.460(14) . ?
C41 C42 1.477(12) . ?
C44 C45 1.502(8) . ?
C45 C46 1.361(8) . ?
C45 N8 1.364(7) . ?
C46 C47 1.401(8) . ?
C47 N7 1.338(7) . ?
C47 C48 1.479(8) . ?
C48 C49 1.397(8) . ?
C48 C53 1.407(9) . ?
C49 C50 1.393(8) . ?
C50 C51 1.389(10) . ?
C51 C52 1.395(11) . ?
C51 C54 1.526(10) . ?
C52 C53 1.379(9) . ?
C54 C55 1.294(12) . ?
C54 C56 1.429(11) . ?
N3 N4 1.367(6) . ?
N4 B1 1.563(8) . ?
N5 N6 1.383(6) . ?
N6 B1 1.544(8) . ?
N7 N8 1.375(6) . ?
N8 B1 1.540(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139134347
