#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/21/7052164.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_7052164
loop_
_publ_author_name
'Dalla Cort, Antonella'
'Mandolini, Luigi'
'Pasquini, Chiara'
'Rissanen, Kari'
'Russo, Luca'
'Schiaffino, Luca'
_publ_section_title
;
 Zinc--salophen complexes as selective receptors for tertiary amines
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1633
_journal_paper_doi               10.1039/b700723j
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '2 Zn 2+,2 C30 H28 N2 O2,C H3 O H'
_chemical_formula_sum            'C61 H60 N4 O5 Zn2'
_chemical_formula_weight         1059.91
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.09(3)
_cell_angle_beta                 99.73(3)
_cell_angle_gamma                99.82(3)
_cell_formula_units_Z            2
_cell_length_a                   13.409(3)
_cell_length_b                   14.202(3)
_cell_length_c                   15.345(3)
_cell_measurement_reflns_used    2477
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     2640.6(12)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Mercury 1.3, Ortep, Diamond 3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω 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  0.0706
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28276
_diffrn_reflns_theta_full        27.32
_diffrn_reflns_theta_max         27.32
_diffrn_reflns_theta_min         3.32
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  0.8691
_exptl_absorpt_correction_T_min  0.6996
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         11252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.0651
_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)+(0.0546P)²+1.8370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1608
_reflns_number_gt                6701
_reflns_number_total             11252
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b700723j.txt
_cod_data_source_block           2*2
_cod_database_code               7052164
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
Zn1A Zn 0.64978(3) 0.08092(3) 0.84883(3) 0.03415(16) Uani 1 1 d . . .
Zn1B Zn 0.75498(3) 0.12982(3) 0.70281(3) 0.03498(16) Uani 1 1 d . . .
O1A O 0.7981(2) 0.13398(19) 0.84044(19) 0.0347(7) Uani 1 1 d . . .
C1A C 0.8828(3) 0.0995(3) 0.8636(3) 0.0356(10) Uani 1 1 d . . .
O1B O 0.6067(2) 0.10914(19) 0.72554(19) 0.0354(7) Uani 1 1 d . . .
C1B C 0.5200(3) 0.0451(3) 0.6616(3) 0.0331(10) Uani 1 1 d . . .
C2A C 0.9828(3) 0.1679(3) 0.8941(3) 0.0413(11) Uani 1 1 d . . .
C2B C 0.4232(3) 0.0735(3) 0.6627(3) 0.0380(10) Uani 1 1 d . . .
C3A C 1.0710(3) 0.1298(3) 0.9112(3) 0.0500(13) Uani 1 1 d . . .
H3AA H 1.1381 0.1753 0.9302 0.060 Uiso 1 1 calc R . .
C3B C 0.3331(3) 0.0037(3) 0.5996(3) 0.0405(11) Uani 1 1 d . . .
H3BA H 0.2682 0.0219 0.6004 0.049 Uiso 1 1 calc R . .
C4A C 1.0633(3) 0.0272(4) 0.9011(4) 0.0593(15) Uani 1 1 d . . .
H4AA H 1.1245 0.0035 0.9129 0.071 Uiso 1 1 calc R . .
C4B C 0.3344(3) -0.0918(3) 0.5354(3) 0.0430(11) Uani 1 1 d . . .
H4BA H 0.2713 -0.1383 0.4948 0.052 Uiso 1 1 calc R . .
C5A C 0.9668(3) -0.0390(4) 0.8740(4) 0.0516(13) Uani 1 1 d . . .
H5AA H 0.9615 -0.1086 0.8676 0.062 Uiso 1 1 calc R . .
C5B C 0.4285(3) -0.1176(3) 0.5317(3) 0.0408(11) Uani 1 1 d . . .
H5BA H 0.4299 -0.1819 0.4872 0.049 Uiso 1 1 calc R . .
C6A C 0.8749(3) -0.0052(3) 0.8555(3) 0.0414(11) Uani 1 1 d . . .
C6B C 0.5228(3) -0.0501(3) 0.5929(3) 0.0359(10) Uani 1 1 d . . .
C7A C 0.7764(3) -0.0812(3) 0.8262(3) 0.0382(10) Uani 1 1 d . . .
H7AA H 0.7799 -0.1497 0.8180 0.046 Uiso 1 1 calc R . .
C7B C 0.6187(3) -0.0831(3) 0.5810(3) 0.0376(10) Uani 1 1 d . . .
H7BA H 0.6110 -0.1511 0.5383 0.045 Uiso 1 1 calc R . .
N8A N 0.6838(2) -0.0646(2) 0.8103(2) 0.0347(8) Uani 1 1 d . . .
N8B N 0.7130(2) -0.0290(2) 0.6226(2) 0.0347(8) Uani 1 1 d . . .
C9A C 0.5922(3) -0.1469(3) 0.7751(3) 0.0321(9) Uani 1 1 d . . .
C9B C 0.8014(3) -0.0712(3) 0.6093(3) 0.0367(10) Uani 1 1 d . . .
C10A C 0.5869(3) -0.2458(3) 0.7165(3) 0.0373(10) Uani 1 1 d . . .
H10A H 0.6477 -0.2632 0.6984 0.045 Uiso 1 1 calc R . .
C10B C 0.8017(3) -0.1730(3) 0.5905(3) 0.0382(11) Uani 1 1 d . . .
H10B H 0.7380 -0.2213 0.5793 0.046 Uiso 1 1 calc R . .
C11A C 0.4915(3) -0.3216(3) 0.6831(3) 0.0371(10) Uani 1 1 d . . .
C11B C 0.8952(3) -0.2076(3) 0.5876(3) 0.0430(11) Uani 1 1 d . . .
C12B C 0.9904(3) -0.1343(3) 0.6034(3) 0.0408(11) Uani 1 1 d . . .
C12A C 0.3994(3) -0.2947(3) 0.7103(3) 0.0387(11) Uani 1 1 d . . .
C13B C 0.9891(3) -0.0292(3) 0.6233(3) 0.0413(11) Uani 1 1 d . . .
H13A H 1.0524 0.0197 0.6347 0.050 Uiso 1 1 calc R . .
C13A C 0.4065(3) -0.1909(3) 0.7678(3) 0.0406(11) Uani 1 1 d . . .
H13B H 0.3458 -0.1717 0.7843 0.049 Uiso 1 1 calc R . .
C14B C 0.8978(3) 0.0028(3) 0.6264(3) 0.0365(10) Uani 1 1 d . . .
C14A C 0.4992(3) -0.1186(3) 0.7997(3) 0.0338(10) Uani 1 1 d . . .
N15B N 0.8889(3) 0.1069(2) 0.6513(2) 0.0361(8) Uani 1 1 d . . .
C15A C 0.4498(3) 0.0216(3) 0.9052(3) 0.0354(10) Uani 1 1 d . . .
H15A H 0.3916 -0.0275 0.9046 0.043 Uiso 1 1 calc R . .
N15A N 0.5149(3) -0.0120(2) 0.8555(2) 0.0357(8) Uani 1 1 d . . .
C16B C 0.9574(3) 0.1794(3) 0.6456(3) 0.0386(11) Uani 1 1 d . . .
H16A H 1.0158 0.1611 0.6231 0.046 Uiso 1 1 calc R . .
C17B C 0.9528(3) 0.2854(3) 0.6704(3) 0.0380(10) Uani 1 1 d . . .
C17A C 0.4603(3) 0.1293(3) 0.9620(3) 0.0350(10) Uani 1 1 d . . .
O22B O 0.7749(2) 0.2632(2) 0.6919(2) 0.0426(8) Uani 1 1 d . . .
C22B C 0.8621(3) 0.3217(3) 0.6912(3) 0.0382(10) Uani 1 1 d . . .
C18A C 0.3718(3) 0.1533(3) 0.9947(3) 0.0413(11) Uani 1 1 d . . .
H18A H 0.3120 0.0996 0.9816 0.050 Uiso 1 1 calc R . .
C21B C 0.8662(3) 0.4298(3) 0.7118(3) 0.0413(11) Uani 1 1 d . . .
C19A C 0.3709(3) 0.2532(3) 1.0452(3) 0.0433(11) Uani 1 1 d . . .
H19A H 0.3111 0.2687 1.0667 0.052 Uiso 1 1 calc R . .
C20B C 0.9571(4) 0.4950(3) 0.7160(3) 0.0509(13) Uani 1 1 d . . .
H20A H 0.9597 0.5660 0.7317 0.061 Uiso 1 1 calc R . .
C20A C 0.4599(3) 0.3312(3) 1.0641(3) 0.0428(11) Uani 1 1 d . . .
H20B H 0.4585 0.4001 1.0977 0.051 Uiso 1 1 calc R . .
C19B C 1.0462(4) 0.4597(3) 0.6979(4) 0.0553(14) Uani 1 1 d . . .
H19B H 1.1082 0.5066 0.7024 0.066 Uiso 1 1 calc R . .
C21A C 0.5503(3) 0.3126(3) 1.0359(3) 0.0377(10) Uani 1 1 d . . .
C18B C 1.0428(4) 0.3563(3) 0.6735(3) 0.0491(12) Uani 1 1 d . . .
H18B H 1.1020 0.3323 0.6585 0.059 Uiso 1 1 calc R . .
O22A O 0.6411(2) 0.19084(19) 0.96193(19) 0.0366(7) Uani 1 1 d . . .
C22A C 0.5527(3) 0.2086(3) 0.9846(3) 0.0334(10) Uani 1 1 d . . .
C23A C 0.6466(3) 0.3974(3) 1.0536(3) 0.0448(12) Uani 1 1 d . . .
H23A H 0.7090 0.3749 1.0777 0.054 Uiso 1 1 calc R . .
C23B C 0.7656(4) 0.4632(3) 0.7242(3) 0.0481(12) Uani 1 1 d . . .
H23B H 0.7349 0.4293 0.7646 0.058 Uiso 1 1 calc R . .
C24A C 0.6480(4) 0.5014(3) 1.1284(4) 0.0592(15) Uani 1 1 d . . .
H24A H 0.6407 0.4923 1.1878 0.089 Uiso 1 1 calc R . .
H24B H 0.5899 0.5275 1.1051 0.089 Uiso 1 1 calc R . .
H24C H 0.7141 0.5506 1.1398 0.089 Uiso 1 1 calc R . .
C24B C 0.7791(4) 0.5801(3) 0.7732(4) 0.0638(15) Uani 1 1 d . . .
H24D H 0.8293 0.6051 0.8350 0.096 Uiso 1 1 calc R . .
H24E H 0.7118 0.5940 0.7825 0.096 Uiso 1 1 calc R . .
H24F H 0.8049 0.6155 0.7333 0.096 Uiso 1 1 calc R . .
C25A C 0.6581(4) 0.4110(3) 0.9596(4) 0.0548(13) Uani 1 1 d . . .
H25A H 0.6572 0.3447 0.9123 0.082 Uiso 1 1 calc R . .
H25B H 0.7242 0.4601 0.9708 0.082 Uiso 1 1 calc R . .
H25C H 0.6001 0.4370 0.9361 0.082 Uiso 1 1 calc R . .
C25B C 0.6866(4) 0.4236(4) 0.6268(4) 0.0657(16) Uani 1 1 d . . .
H25D H 0.6782 0.3495 0.5959 0.099 Uiso 1 1 calc R . .
H25E H 0.7123 0.4587 0.5867 0.099 Uiso 1 1 calc R . .
H25F H 0.6192 0.4373 0.6359 0.099 Uiso 1 1 calc R . .
C26B C 0.4215(3) 0.1785(3) 0.7339(3) 0.0425(11) Uani 1 1 d . . .
H26A H 0.4700 0.1896 0.7955 0.051 Uiso 1 1 calc R . .
C26A C 0.9896(3) 0.2802(3) 0.9032(3) 0.0445(12) Uani 1 1 d . . .
H26B H 0.9425 0.2781 0.8442 0.053 Uiso 1 1 calc R . .
C27B C 0.3141(4) 0.1861(4) 0.7539(4) 0.0652(16) Uani 1 1 d . . .
H27A H 0.2877 0.1307 0.7752 0.098 Uiso 1 1 calc R . .
H27B H 0.2655 0.1798 0.6958 0.098 Uiso 1 1 calc R . .
H27C H 0.3205 0.2526 0.8036 0.098 Uiso 1 1 calc R . .
C27A C 0.9483(4) 0.3392(3) 0.9873(4) 0.0608(15) Uani 1 1 d . . .
H27D H 0.9539 0.4101 0.9907 0.091 Uiso 1 1 calc R . .
H27E H 0.9897 0.3393 1.0465 0.091 Uiso 1 1 calc R . .
H27F H 0.8751 0.3058 0.9784 0.091 Uiso 1 1 calc R . .
C28B C 0.4649(4) 0.2651(3) 0.7003(4) 0.0565(14) Uani 1 1 d . . .
H28A H 0.4636 0.3315 0.7460 0.085 Uiso 1 1 calc R . .
H28B H 0.4218 0.2540 0.6379 0.085 Uiso 1 1 calc R . .
H28C H 0.5368 0.2646 0.6957 0.085 Uiso 1 1 calc R . .
C28A C 1.0990(3) 0.3391(4) 0.9081(4) 0.0564(14) Uani 1 1 d . . .
H28D H 1.0977 0.4097 0.9138 0.085 Uiso 1 1 calc R . .
H28E H 1.1205 0.3050 0.8501 0.085 Uiso 1 1 calc R . .
H28F H 1.1486 0.3403 0.9635 0.085 Uiso 1 1 calc R . .
C29A C 0.4833(3) -0.4258(3) 0.6241(3) 0.0438(11) Uani 1 1 d . . .
H29A H 0.5426 -0.4447 0.6040 0.053 Uiso 1 1 calc R . .
C29B C 0.8982(4) -0.3117(3) 0.5718(3) 0.0468(12) Uani 1 1 d . . .
H29B H 0.8363 -0.3604 0.5646 0.056 Uiso 1 1 calc R . .
C30A C 0.3910(4) -0.4983(3) 0.5963(3) 0.0496(13) Uani 1 1 d . . .
H30A H 0.3872 -0.5670 0.5576 0.059 Uiso 1 1 calc R . .
C30B C 0.9895(4) -0.3423(4) 0.5670(4) 0.0564(14) Uani 1 1 d . . .
H30B H 0.9895 -0.4123 0.5548 0.068 Uiso 1 1 calc R . .
C31B C 1.0829(4) -0.2715(4) 0.5799(4) 0.0559(13) Uani 1 1 d . . .
H31A H 1.1453 -0.2939 0.5755 0.067 Uiso 1 1 calc R . .
C31A C 0.3014(4) -0.4719(3) 0.6247(3) 0.0511(13) Uani 1 1 d . . .
H31B H 0.2381 -0.5231 0.6058 0.061 Uiso 1 1 calc R . .
C32B C 1.0839(4) -0.1697(4) 0.5988(4) 0.0525(13) Uani 1 1 d . . .
H32A H 1.1478 -0.1221 0.6091 0.063 Uiso 1 1 calc R . .
C32A C 0.3057(3) -0.3722(3) 0.6798(3) 0.0474(12) Uani 1 1 d . . .
H32B H 0.2447 -0.3551 0.6975 0.057 Uiso 1 1 calc R . .
C41 C 0.8622(4) 0.2176(4) 1.1478(4) 0.0660(16) Uani 1 1 d . . .
H41A H 0.8478 0.2858 1.1663 0.099 Uiso 1 1 calc R . .
H41B H 0.9138 0.2145 1.1093 0.099 Uiso 1 1 calc R . .
H41C H 0.8896 0.2044 1.2050 0.099 Uiso 1 1 calc R . .
O41 O 0.7691(3) 0.1426(3) 1.0943(3) 0.0607(10) Uani 1 1 d . . .
H41O H 0.730(5) 0.165(4) 1.054(4) 0.091 Uiso 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'
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
Zn1B Zn1A O1A 42.72(8) . . ?
Zn1B Zn1A O1B 42.61(7) . . ?
Zn1B Zn1A N8A 90.78(10) . . ?
Zn1B Zn1A N15A 140.00(10) . . ?
Zn1B Zn1A O22A 120.75(9) . . ?
O1A Zn1A O1B 84.01(11) . . ?
O1A Zn1A N8A 85.52(12) . . ?
O1A Zn1A N15A 162.88(12) . . ?
O1A Zn1A O22A 100.70(11) . . ?
O1B Zn1A N8A 107.63(12) . . ?
O1B Zn1A N15A 104.49(13) . . ?
O1B Zn1A O22A 112.65(11) . . ?
N8A Zn1A N15A 77.79(13) . . ?
N8A Zn1A O22A 139.65(13) . . ?
N15A Zn1A O22A 89.83(12) . . ?
Zn1A Zn1B O1A 42.01(7) . . ?
Zn1A Zn1B O1B 42.69(8) . . ?
Zn1A Zn1B N8B 87.44(10) . . ?
Zn1A Zn1B N15B 137.73(10) . . ?
Zn1A Zn1B O22B 122.38(9) . . ?
O1A Zn1B O1B 83.40(11) . . ?
O1A Zn1B N8B 102.26(13) . . ?
O1A Zn1B N15B 102.70(12) . . ?
O1A Zn1B O22B 114.52(12) . . ?
O1B Zn1B N8B 85.82(12) . . ?
O1B Zn1B N15B 163.38(11) . . ?
O1B Zn1B O22B 101.47(12) . . ?
N8B Zn1B N15B 77.81(13) . . ?
N8B Zn1B O22B 143.03(14) . . ?
N15B Zn1B O22B 90.14(13) . . ?
Zn1A O1A Zn1B 95.27(11) . . ?
Zn1A O1A C1A 127.0(3) . . ?
Zn1B O1A C1A 117.8(2) . . ?
O1A C1A C2A 119.1(4) . . ?
O1A C1A C6A 122.0(3) . . ?
C2A C1A C6A 118.9(4) . . ?
Zn1A O1B Zn1B 94.70(11) . . ?
Zn1A O1B C1B 116.7(2) . . ?
Zn1B O1B C1B 125.6(2) . . ?
O1B C1B C2B 118.9(3) . . ?
O1B C1B C6B 121.7(3) . . ?
C2B C1B C6B 119.4(4) . . ?
C1A C2A C3A 118.8(4) . . ?
C1A C2A C26A 118.1(4) . . ?
C3A C2A C26A 123.0(4) . . ?
C1B C2B C3B 118.2(4) . . ?
C1B C2B C26B 119.1(3) . . ?
C3B C2B C26B 122.7(4) . . ?
C2A C3A H3AA 118.9 . . ?
C2A C3A C4A 122.2(4) . . ?
H3AA C3A C4A 118.9 . . ?
C2B C3B H3BA 118.6 . . ?
C2B C3B C4B 122.7(4) . . ?
H3BA C3B C4B 118.6 . . ?
C3A C4A H4AA 120.3 . . ?
C3A C4A C5A 119.4(4) . . ?
H4AA C4A C5A 120.3 . . ?
C3B C4B H4BA 120.5 . . ?
C3B C4B C5B 119.1(4) . . ?
H4BA C4B C5B 120.5 . . ?
C4A C5A H5AA 119.5 . . ?
C4A C5A C6A 121.0(4) . . ?
H5AA C5A C6A 119.5 . . ?
C4B C5B H5BA 119.4 . . ?
C4B C5B C6B 121.1(4) . . ?
H5BA C5B C6B 119.4 . . ?
C1A C6A C5A 119.6(4) . . ?
C1A C6A C7A 123.5(4) . . ?
C5A C6A C7A 116.9(4) . . ?
C1B C6B C5B 119.3(4) . . ?
C1B C6B C7B 123.8(4) . . ?
C5B C6B C7B 116.8(3) . . ?
C6A C7A H7AA 116.8 . . ?
C6A C7A N8A 126.3(4) . . ?
H7AA C7A N8A 116.8 . . ?
C6B C7B H7BA 116.7 . . ?
C6B C7B N8B 126.6(4) . . ?
H7BA C7B N8B 116.7 . . ?
Zn1A N8A C7A 125.4(3) . . ?
Zn1A N8A C9A 112.6(2) . . ?
C7A N8A C9A 121.4(3) . . ?
Zn1B N8B C7B 125.1(3) . . ?
Zn1B N8B C9B 112.8(2) . . ?
C7B N8B C9B 121.7(3) . . ?
N8A C9A C10A 124.6(4) . . ?
N8A C9A C14A 115.1(3) . . ?
C10A C9A C14A 120.1(4) . . ?
N8B C9B C10B 124.8(4) . . ?
N8B C9B C14B 115.3(3) . . ?
C10B C9B C14B 119.6(4) . . ?
C9A C10A H10A 119.8 . . ?
C9A C10A C11A 120.5(4) . . ?
H10A C10A C11A 119.8 . . ?
C9B C10B H10B 119.2 . . ?
C9B C10B C11B 121.7(4) . . ?
H10B C10B C11B 119.2 . . ?
C10A C11A C12A 119.5(3) . . ?
C10A C11A C29A 122.2(4) . . ?
C12A C11A C29A 118.3(4) . . ?
C10B C11B C12B 118.6(4) . . ?
C10B C11B C29B 122.7(4) . . ?
C12B C11B C29B 118.7(4) . . ?
C11B C12B C13B 119.2(4) . . ?
C11B C12B C32B 118.4(4) . . ?
C13B C12B C32B 122.4(4) . . ?
C11A C12A C13A 118.6(4) . . ?
C11A C12A C32A 118.9(4) . . ?
C13A C12A C32A 122.5(4) . . ?
C12B C13B H13A 119.3 . . ?
C12B C13B C14B 121.3(4) . . ?
H13A C13B C14B 119.3 . . ?
C12A C13A H13B 119.4 . . ?
C12A C13A C14A 121.2(4) . . ?
H13B C13A C14A 119.4 . . ?
C9B C14B C13B 119.7(4) . . ?
C9B C14B N15B 114.4(4) . . ?
C13B C14B N15B 125.8(4) . . ?
C9A C14A C13A 120.0(3) . . ?
C9A C14A N15A 114.1(3) . . ?
C13A C14A N15A 125.9(4) . . ?
Zn1B N15B C14B 112.7(3) . . ?
Zn1B N15B C16B 123.9(3) . . ?
C14B N15B C16B 123.4(3) . . ?
H15A C15A N15A 117.7 . . ?
H15A C15A C17A 117.7 . . ?
N15A C15A C17A 124.6(4) . . ?
Zn1A N15A C14A 113.6(3) . . ?
Zn1A N15A C15A 124.4(3) . . ?
C14A N15A C15A 122.0(4) . . ?
N15B C16B H16A 117.1 . . ?
N15B C16B C17B 125.7(4) . . ?
H16A C16B C17B 117.1 . . ?
C16B C17B C22B 123.5(4) . . ?
C16B C17B C18B 117.3(4) . . ?
C22B C17B C18B 119.3(4) . . ?
C15A C17A C18A 116.0(4) . . ?
C15A C17A C22A 123.9(4) . . ?
C18A C17A C22A 120.1(3) . . ?
Zn1B O22B C22B 127.7(3) . . ?
C17B C22B O22B 124.6(4) . . ?
C17B C22B C21B 118.1(4) . . ?
O22B C22B C21B 117.4(4) . . ?
C17A C18A H18A 119.4 . . ?
C17A C18A C19A 121.2(4) . . ?
H18A C18A C19A 119.4 . . ?
C22B C21B C20B 119.6(4) . . ?
C22B C21B C23B 116.5(4) . . ?
C20B C21B C23B 123.9(4) . . ?
C18A C19A H19A 120.7 . . ?
C18A C19A C20A 118.6(4) . . ?
H19A C19A C20A 120.7 . . ?
C21B C20B H20A 119.0 . . ?
C21B C20B C19B 122.1(4) . . ?
H20A C20B C19B 119.0 . . ?
C19A C20A H20B 118.5 . . ?
C19A C20A C21A 123.1(4) . . ?
H20B C20A C21A 118.5 . . ?
C20B C19B H19B 120.2 . . ?
C20B C19B C18B 119.5(4) . . ?
H19B C19B C18B 120.2 . . ?
C20A C21A C22A 118.8(4) . . ?
C20A C21A C23A 123.5(4) . . ?
C22A C21A C23A 117.7(4) . . ?
C17B C18B C19B 121.4(4) . . ?
C17B C18B H18B 119.3 . . ?
C19B C18B H18B 119.3 . . ?
Zn1A O22A C22A 124.9(2) . . ?
C17A C22A C21A 118.2(4) . . ?
C17A C22A O22A 123.4(3) . . ?
C21A C22A O22A 118.4(4) . . ?
C21A C23A H23A 107.5 . . ?
C21A C23A C24A 113.8(4) . . ?
C21A C23A C25A 110.5(4) . . ?
H23A C23A C24A 107.5 . . ?
H23A C23A C25A 107.5 . . ?
C24A C23A C25A 109.8(4) . . ?
C21B C23B H23B 107.4 . . ?
C21B C23B C24B 115.1(4) . . ?
C21B C23B C25B 109.7(4) . . ?
H23B C23B C24B 107.4 . . ?
H23B C23B C25B 107.4 . . ?
C24B C23B C25B 109.7(4) . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C2B C26B H26A 107.2 . . ?
C2B C26B C27B 114.3(4) . . ?
C2B C26B C28B 110.0(4) . . ?
H26A C26B C27B 107.2 . . ?
H26A C26B C28B 107.2 . . ?
C27B C26B C28B 110.5(4) . . ?
C2A C26A H26B 106.7 . . ?
C2A C26A C27A 111.9(4) . . ?
C2A C26A C28A 113.8(4) . . ?
H26B C26A C27A 106.7 . . ?
H26B C26A C28A 106.7 . . ?
C27A C26A C28A 110.6(4) . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26B C28B H28A 109.5 . . ?
C26B C28B H28B 109.5 . . ?
C26B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C11A C29A H29A 119.6 . . ?
C11A C29A C30A 120.8(4) . . ?
H29A C29A C30A 119.6 . . ?
C11B C29B H29B 119.6 . . ?
C11B C29B C30B 120.8(5) . . ?
H29B C29B C30B 119.6 . . ?
C29A C30A H30A 119.7 . . ?
C29A C30A C31A 120.7(4) . . ?
H30A C30A C31A 119.7 . . ?
C29B C30B H30B 119.5 . . ?
C29B C30B C31B 120.9(4) . . ?
H30B C30B C31B 119.5 . . ?
C30B C31B H31A 120.0 . . ?
C30B C31B C32B 120.0(5) . . ?
H31A C31B C32B 120.0 . . ?
C30A C31A H31B 119.9 . . ?
C30A C31A C32A 120.2(4) . . ?
H31B C31A C32A 119.9 . . ?
C12B C32B C31B 121.1(5) . . ?
C12B C32B H32A 119.4 . . ?
C31B C32B H32A 119.4 . . ?
C12A C32A C31A 121.2(4) . . ?
C12A C32A H32B 119.4 . . ?
C31A C32A H32B 119.4 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41A C41 O41 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H41B C41 O41 109.5 . . ?
H41C C41 O41 109.5 . . ?
C41 O41 H41O 111(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
Zn1A Zn1B 3.0406(10) . ?
Zn1A O1A 2.044(3) . ?
Zn1A O1B 2.069(3) . ?
Zn1A N8A 2.108(3) . ?
Zn1A N15A 2.088(3) . ?
Zn1A O22A 1.955(3) . ?
Zn1B O1A 2.072(3) . ?
Zn1B O1B 2.065(3) . ?
Zn1B N8B 2.106(3) . ?
Zn1B N15B 2.113(3) . ?
Zn1B O22B 1.934(3) . ?
O1A C1A 1.351(5) . ?
C1A C2A 1.417(5) . ?
C1A C6A 1.434(6) . ?
O1B C1B 1.345(4) . ?
C1B C2B 1.425(6) . ?
C1B C6B 1.428(5) . ?
C2A C3A 1.401(6) . ?
C2A C26A 1.540(6) . ?
C2B C3B 1.395(5) . ?
C2B C26B 1.540(5) . ?
C3A H3AA 0.9500 . ?
C3A C4A 1.399(6) . ?
C3B H3BA 0.9500 . ?
C3B C4B 1.396(6) . ?
C4A H4AA 0.9500 . ?
C4A C5A 1.370(6) . ?
C4B H4BA 0.9500 . ?
C4B C5B 1.377(6) . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.416(6) . ?
C5B H5BA 0.9500 . ?
C5B C6B 1.413(5) . ?
C6A C7A 1.452(6) . ?
C6B C7B 1.462(6) . ?
C7A H7AA 0.9500 . ?
C7A N8A 1.300(5) . ?
C7B H7BA 0.9500 . ?
C7B N8B 1.293(5) . ?
N8A C9A 1.428(5) . ?
N8B C9B 1.431(5) . ?
C9A C10A 1.381(5) . ?
C9A C14A 1.445(5) . ?
C9B C10B 1.381(5) . ?
C9B C14B 1.444(6) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.416(5) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.425(6) . ?
C11A C12A 1.441(6) . ?
C11A C29A 1.434(5) . ?
C11B C12B 1.432(6) . ?
C11B C29B 1.426(6) . ?
C12B C13B 1.426(6) . ?
C12B C32B 1.432(6) . ?
C12A C13A 1.425(5) . ?
C12A C32A 1.414(6) . ?
C13B H13A 0.9500 . ?
C13B C14B 1.379(6) . ?
C13A H13B 0.9500 . ?
C13A C14A 1.367(5) . ?
C14B N15B 1.434(5) . ?
C14A N15A 1.432(5) . ?
N15B C16B 1.293(5) . ?
C15A H15A 0.9500 . ?
C15A N15A 1.304(5) . ?
C15A C17A 1.460(5) . ?
C16B H16A 0.9500 . ?
C16B C17B 1.442(5) . ?
C17B C22B 1.444(6) . ?
C17B C18B 1.416(6) . ?
C17A C18A 1.415(6) . ?
C17A C22A 1.430(6) . ?
O22B C22B 1.317(5) . ?
C22B C21B 1.453(6) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.381(5) . ?
C21B C20B 1.376(6) . ?
C21B C23B 1.526(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.398(6) . ?
C20B H20A 0.9500 . ?
C20B C19B 1.408(6) . ?
C20A H20B 0.9500 . ?
C20A C21A 1.392(6) . ?
C19B H19B 0.9500 . ?
C19B C18B 1.382(6) . ?
C21A C22A 1.438(5) . ?
C21A C23A 1.526(6) . ?
C18B H18B 0.9500 . ?
O22A C22A 1.332(5) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.541(5) . ?
C23A C25A 1.546(7) . ?
C23B H23B 1.0000 . ?
C23B C24B 1.546(6) . ?
C23B C25B 1.544(7) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26A 1.0000 . ?
C26B C27B 1.537(6) . ?
C26B C28B 1.546(6) . ?
C26A H26B 1.0000 . ?
C26A C27A 1.539(6) . ?
C26A C28A 1.537(6) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29A 0.9500 . ?
C29A C30A 1.368(6) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.372(6) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.413(6) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.406(7) . ?
C31B H31A 0.9500 . ?
C31B C32B 1.375(6) . ?
C31A H31B 0.9500 . ?
C31A C32A 1.377(6) . ?
C32B H32A 0.9500 . ?
C32A H32B 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 O41 1.412(5) . ?
O41 H41O 0.92(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O41 H41O O22A 0.92(6) 1.86(6) 2.771(5) 171(5) .
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
O1A Zn1A Zn1B O1B -161.85(14) . . . . ?
O1A Zn1A Zn1B N8B 111.54(14) . . . . ?
O1A Zn1A Zn1B N15B 42.86(17) . . . . ?
O1A Zn1A Zn1B O22B -91.73(15) . . . . ?
O1B Zn1A Zn1B O1A 161.85(14) . . . . ?
O1B Zn1A Zn1B N8B -86.61(14) . . . . ?
O1B Zn1A Zn1B N15B -155.29(16) . . . . ?
O1B Zn1A Zn1B O22B 70.11(14) . . . . ?
N8A Zn1A Zn1B O1A -82.53(14) . . . . ?
N8A Zn1A Zn1B O1B 115.63(13) . . . . ?
N8A Zn1A Zn1B N8B 29.02(13) . . . . ?
N8A Zn1A Zn1B N15B -39.67(15) . . . . ?
N8A Zn1A Zn1B O22B -174.26(13) . . . . ?
N15A Zn1A Zn1B O1A -154.29(18) . . . . ?
N15A Zn1A Zn1B O1B 43.86(18) . . . . ?
N15A Zn1A Zn1B N8B -42.75(17) . . . . ?
N15A Zn1A Zn1B N15B -111.43(19) . . . . ?
N15A Zn1A Zn1B O22B 113.98(18) . . . . ?
O22A Zn1A Zn1B O1A 70.98(14) . . . . ?
O22A Zn1A Zn1B O1B -90.87(14) . . . . ?
O22A Zn1A Zn1B N8B -177.48(13) . . . . ?
O22A Zn1A Zn1B N15B 113.84(16) . . . . ?
O22A Zn1A Zn1B O22B -20.75(14) . . . . ?
Zn1B Zn1A O1A C1A -131.0(3) . . . . ?
O1B Zn1A O1A Zn1B -12.24(10) . . . . ?
O1B Zn1A O1A C1A -143.3(3) . . . . ?
N8A Zn1A O1A Zn1B 96.04(13) . . . . ?
N8A Zn1A O1A C1A -35.0(3) . . . . ?
N15A Zn1A O1A Zn1B 108.7(4) . . . . ?
N15A Zn1A O1A C1A -22.4(6) . . . . ?
O22A Zn1A O1A Zn1B -124.23(12) . . . . ?
O22A Zn1A O1A C1A 104.7(3) . . . . ?
Zn1A Zn1B O1A C1A 137.1(3) . . . . ?
O1B Zn1B O1A Zn1A 12.28(10) . . . . ?
O1B Zn1B O1A C1A 149.3(3) . . . . ?
N8B Zn1B O1A Zn1A -71.97(13) . . . . ?
N8B Zn1B O1A C1A 65.1(3) . . . . ?
N15B Zn1B O1A Zn1A -152.03(11) . . . . ?
N15B Zn1B O1A C1A -15.0(3) . . . . ?
O22B Zn1B O1A Zn1A 111.91(12) . . . . ?
O22B Zn1B O1A C1A -111.0(3) . . . . ?
Zn1A O1A C1A C2A -152.2(3) . . . . ?
Zn1A O1A C1A C6A 29.8(5) . . . . ?
Zn1B O1A C1A C2A 86.0(4) . . . . ?
Zn1B O1A C1A C6A -92.0(4) . . . . ?
Zn1A Zn1B O1B C1B -127.8(3) . . . . ?
O1A Zn1B O1B Zn1A -12.12(9) . . . . ?
O1A Zn1B O1B C1B -139.9(3) . . . . ?
N8B Zn1B O1B Zn1A 90.76(13) . . . . ?
N8B Zn1B O1B C1B -37.1(3) . . . . ?
N15B Zn1B O1B Zn1A 100.6(4) . . . . ?
N15B Zn1B O1B C1B -27.2(6) . . . . ?
O22B Zn1B O1B Zn1A -125.87(12) . . . . ?
O22B Zn1B O1B C1B 106.3(3) . . . . ?
Zn1B Zn1A O1B C1B 134.0(3) . . . . ?
O1A Zn1A O1B Zn1B 12.27(9) . . . . ?
O1A Zn1A O1B C1B 146.3(3) . . . . ?
N8A Zn1A O1B Zn1B -71.08(13) . . . . ?
N8A Zn1A O1B C1B 63.0(3) . . . . ?
N15A Zn1A O1B Zn1B -152.61(11) . . . . ?
N15A Zn1A O1B C1B -18.6(3) . . . . ?
O22A Zn1A O1B Zn1B 111.39(11) . . . . ?
O22A Zn1A O1B C1B -114.6(3) . . . . ?
Zn1A O1B C1B C2B 95.1(4) . . . . ?
Zn1A O1B C1B C6B -85.2(4) . . . . ?
Zn1B O1B C1B C2B -146.7(3) . . . . ?
Zn1B O1B C1B C6B 33.0(5) . . . . ?
O1A C1A C2A C3A -175.2(4) . . . . ?
O1A C1A C2A C26A 2.4(6) . . . . ?
C6A C1A C2A C3A 2.8(7) . . . . ?
C6A C1A C2A C26A -179.5(4) . . . . ?
O1B C1B C2B C3B -176.4(4) . . . . ?
O1B C1B C2B C26B 2.5(6) . . . . ?
C6B C1B C2B C3B 3.9(6) . . . . ?
C6B C1B C2B C26B -177.2(4) . . . . ?
C1A C2A C3A C4A -1.4(8) . . . . ?
C26A C2A C3A C4A -178.9(5) . . . . ?
C1B C2B C3B C4B -0.7(7) . . . . ?
C26B C2B C3B C4B -179.6(4) . . . . ?
C2A C3A C4A C5A -0.2(8) . . . . ?
C2B C3B C4B C5B -1.9(7) . . . . ?
C3A C4A C5A C6A 0.5(8) . . . . ?
C3B C4B C5B C6B 1.3(7) . . . . ?
C4A C5A C6A C1A 1.0(8) . . . . ?
C4A C5A C6A C7A 179.3(5) . . . . ?
O1A C1A C6A C5A 175.4(4) . . . . ?
O1A C1A C6A C7A -2.9(7) . . . . ?
C2A C1A C6A C5A -2.6(7) . . . . ?
C2A C1A C6A C7A 179.1(4) . . . . ?
C4B C5B C6B C1B 2.0(7) . . . . ?
C4B C5B C6B C7B -177.9(4) . . . . ?
O1B C1B C6B C5B 175.7(4) . . . . ?
O1B C1B C6B C7B -4.5(7) . . . . ?
C2B C1B C6B C5B -4.6(6) . . . . ?
C2B C1B C6B C7B 175.3(4) . . . . ?
C1A C6A C7A N8A -5.1(8) . . . . ?
C5A C6A C7A N8A 176.6(4) . . . . ?
C1B C6B C7B N8B -7.2(7) . . . . ?
C5B C6B C7B N8B 172.6(4) . . . . ?
C6A C7A N8A Zn1A -13.3(7) . . . . ?
C6A C7A N8A C9A 175.5(4) . . . . ?
Zn1B Zn1A N8A C7A 68.8(4) . . . . ?
Zn1B Zn1A N8A C9A -119.3(3) . . . . ?
O1A Zn1A N8A C7A 26.4(4) . . . . ?
O1A Zn1A N8A C9A -161.7(3) . . . . ?
O1B Zn1A N8A C7A 108.7(4) . . . . ?
O1B Zn1A N8A C9A -79.4(3) . . . . ?
N15A Zn1A N8A C7A -149.8(4) . . . . ?
N15A Zn1A N8A C9A 22.1(3) . . . . ?
O22A Zn1A N8A C7A -74.9(4) . . . . ?
O22A Zn1A N8A C9A 97.0(3) . . . . ?
C6B C7B N8B Zn1B -10.4(7) . . . . ?
C6B C7B N8B C9B 176.7(4) . . . . ?
Zn1A Zn1B N8B C7B 68.2(4) . . . . ?
Zn1A Zn1B N8B C9B -118.3(3) . . . . ?
O1A Zn1B N8B C7B 107.8(4) . . . . ?
O1A Zn1B N8B C9B -78.7(3) . . . . ?
O1B Zn1B N8B C7B 25.5(4) . . . . ?
O1B Zn1B N8B C9B -161.0(3) . . . . ?
N15B Zn1B N8B C7B -151.7(4) . . . . ?
N15B Zn1B N8B C9B 21.8(3) . . . . ?
O22B Zn1B N8B C7B -78.1(4) . . . . ?
O22B Zn1B N8B C9B 95.4(3) . . . . ?
Zn1A N8A C9A C10A 157.0(4) . . . . ?
Zn1A N8A C9A C14A -18.8(5) . . . . ?
C7A N8A C9A C10A -30.8(6) . . . . ?
C7A N8A C9A C14A 153.5(4) . . . . ?
Zn1B N8B C9B C10B 156.2(4) . . . . ?
Zn1B N8B C9B C14B -17.6(5) . . . . ?
C7B N8B C9B C10B -30.1(7) . . . . ?
C7B N8B C9B C14B 156.1(4) . . . . ?
N8A C9A C10A C11A -178.2(4) . . . . ?
C14A C9A C10A C11A -2.6(7) . . . . ?
N8B C9B C10B C11B -173.5(4) . . . . ?
C14B C9B C10B C11B 0.0(7) . . . . ?
C9A C10A C11A C12A 0.4(7) . . . . ?
C9A C10A C11A C29A -178.4(4) . . . . ?
C9B C10B C11B C12B -0.9(7) . . . . ?
C9B C10B C11B C29B 177.7(4) . . . . ?
C10B C11B C12B C13B 1.3(7) . . . . ?
C10B C11B C12B C32B -179.0(4) . . . . ?
C29B C11B C12B C13B -177.3(4) . . . . ?
C29B C11B C12B C32B 2.4(7) . . . . ?
C10A C11A C12A C13A 2.1(7) . . . . ?
C10A C11A C12A C32A -177.3(4) . . . . ?
C29A C11A C12A C13A -179.1(4) . . . . ?
C29A C11A C12A C32A 1.5(7) . . . . ?
C11B C12B C13B C14B -0.9(7) . . . . ?
C32B C12B C13B C14B 179.4(4) . . . . ?
C11A C12A C13A C14A -2.3(7) . . . . ?
C32A C12A C13A C14A 177.1(5) . . . . ?
C12B C13B C14B C9B 0.0(7) . . . . ?
C12B C13B C14B N15B 176.1(4) . . . . ?
N8B C9B C14B C13B 174.5(4) . . . . ?
N8B C9B C14B N15B -1.9(6) . . . . ?
C10B C9B C14B C13B 0.4(7) . . . . ?
C10B C9B C14B N15B -176.1(4) . . . . ?
C12A C13A C14A C9A 0.0(7) . . . . ?
C12A C13A C14A N15A 178.2(4) . . . . ?
N8A C9A C14A C13A 178.4(4) . . . . ?
N8A C9A C14A N15A 0.1(5) . . . . ?
C10A C9A C14A C13A 2.5(7) . . . . ?
C10A C9A C14A N15A -175.9(4) . . . . ?
C9B C14B N15B Zn1B 20.5(5) . . . . ?
C9B C14B N15B C16B -161.7(4) . . . . ?
C13B C14B N15B Zn1B -155.7(4) . . . . ?
C13B C14B N15B C16B 22.1(7) . . . . ?
Zn1A Zn1B N15B C14B 49.3(3) . . . . ?
Zn1A Zn1B N15B C16B -128.5(3) . . . . ?
O1A Zn1B N15B C14B 77.1(3) . . . . ?
O1A Zn1B N15B C16B -100.7(3) . . . . ?
O1B Zn1B N15B C14B -33.0(6) . . . . ?
O1B Zn1B N15B C16B 149.2(4) . . . . ?
N8B Zn1B N15B C14B -22.9(3) . . . . ?
N8B Zn1B N15B C16B 159.3(4) . . . . ?
O22B Zn1B N15B C14B -167.7(3) . . . . ?
O22B Zn1B N15B C16B 14.5(4) . . . . ?
C17A C15A N15A Zn1A 1.5(6) . . . . ?
C17A C15A N15A C14A -178.8(4) . . . . ?
C9A C14A N15A Zn1A 19.0(5) . . . . ?
C9A C14A N15A C15A -160.8(4) . . . . ?
C13A C14A N15A Zn1A -159.2(4) . . . . ?
C13A C14A N15A C15A 21.0(7) . . . . ?
Zn1B Zn1A N15A C14A 54.0(3) . . . . ?
Zn1B Zn1A N15A C15A -126.2(3) . . . . ?
O1A Zn1A N15A C14A -35.2(6) . . . . ?
O1A Zn1A N15A C15A 144.6(4) . . . . ?
O1B Zn1A N15A C14A 83.0(3) . . . . ?
O1B Zn1A N15A C15A -97.2(4) . . . . ?
N8A Zn1A N15A C14A -22.3(3) . . . . ?
N8A Zn1A N15A C15A 157.5(4) . . . . ?
O22A Zn1A N15A C14A -163.6(3) . . . . ?
O22A Zn1A N15A C15A 16.2(4) . . . . ?
Zn1B N15B C16B C17B -1.8(6) . . . . ?
C14B N15B C16B C17B -179.4(4) . . . . ?
N15B C16B C17B C22B -10.1(7) . . . . ?
N15B C16B C17B C18B 170.4(4) . . . . ?
N15A C15A C17A C18A 167.3(4) . . . . ?
N15A C15A C17A C22A -12.5(7) . . . . ?
Zn1A Zn1B O22B C22B 128.2(3) . . . . ?
O1A Zn1B O22B C22B 80.9(3) . . . . ?
O1B Zn1B O22B C22B 168.8(3) . . . . ?
N8B Zn1B O22B C22B -92.8(4) . . . . ?
N15B Zn1B O22B C22B -23.2(3) . . . . ?
Zn1B O22B C22B C17B 19.4(6) . . . . ?
Zn1B O22B C22B C21B -161.3(3) . . . . ?
C16B C17B C22B O22B 1.6(7) . . . . ?
C16B C17B C22B C21B -177.7(4) . . . . ?
C18B C17B C22B O22B -178.9(4) . . . . ?
C18B C17B C22B C21B 1.8(6) . . . . ?
C15A C17A C18A C19A -177.0(4) . . . . ?
C22A C17A C18A C19A 2.8(7) . . . . ?
C17B C22B C21B C20B -3.5(7) . . . . ?
C17B C22B C21B C23B 174.5(4) . . . . ?
O22B C22B C21B C20B 177.2(4) . . . . ?
O22B C22B C21B C23B -4.9(6) . . . . ?
C17A C18A C19A C20A -0.2(7) . . . . ?
C22B C21B C20B C19B 2.1(8) . . . . ?
C23B C21B C20B C19B -175.7(5) . . . . ?
C18A C19A C20A C21A -1.3(7) . . . . ?
C21B C20B C19B C18B 1.1(8) . . . . ?
C19A C20A C21A C22A 0.3(7) . . . . ?
C19A C20A C21A C23A 178.2(4) . . . . ?
C20B C19B C18B C17B -2.8(8) . . . . ?
C16B C17B C18B C19B -179.1(5) . . . . ?
C22B C17B C18B C19B 1.4(7) . . . . ?
Zn1B Zn1A O22A C22A 120.3(3) . . . . ?
O1A Zn1A O22A C22A 161.0(3) . . . . ?
O1B Zn1A O22A C22A 73.1(3) . . . . ?
N8A Zn1A O22A C22A -103.3(3) . . . . ?
N15A Zn1A O22A C22A -32.6(3) . . . . ?
Zn1A O22A C22A C17A 32.3(6) . . . . ?
Zn1A O22A C22A C21A -148.8(3) . . . . ?
C15A C17A C22A C21A 176.0(4) . . . . ?
C15A C17A C22A O22A -5.0(7) . . . . ?
C18A C17A C22A C21A -3.7(6) . . . . ?
C18A C17A C22A O22A 175.3(4) . . . . ?
C20A C21A C22A C17A 2.2(6) . . . . ?
C20A C21A C22A O22A -176.8(4) . . . . ?
C23A C21A C22A C17A -175.8(4) . . . . ?
C23A C21A C22A O22A 5.2(6) . . . . ?
C20A C21A C23A C24A 16.0(7) . . . . ?
C20A C21A C23A C25A -108.0(5) . . . . ?
C22A C21A C23A C24A -166.1(4) . . . . ?
C22A C21A C23A C25A 69.9(5) . . . . ?
C22B C21B C23B C24B 163.4(4) . . . . ?
C22B C21B C23B C25B -72.4(5) . . . . ?
C20B C21B C23B C24B -18.8(7) . . . . ?
C20B C21B C23B C25B 105.4(5) . . . . ?
C1B C2B C26B C27B -159.5(4) . . . . ?
C1B C2B C26B C28B 75.5(5) . . . . ?
C3B C2B C26B C27B 19.3(7) . . . . ?
C3B C2B C26B C28B -105.7(5) . . . . ?
C1A C2A C26A C27A 70.5(5) . . . . ?
C1A C2A C26A C28A -163.3(4) . . . . ?
C3A C2A C26A C27A -112.0(5) . . . . ?
C3A C2A C26A C28A 14.2(7) . . . . ?
C10A C11A C29A C30A 177.1(5) . . . . ?
C12A C11A C29A C30A -1.6(7) . . . . ?
C10B C11B C29B C30B 178.2(5) . . . . ?
C12B C11B C29B C30B -3.2(7) . . . . ?
C11A C29A C30A C31A 0.4(8) . . . . ?
C11B C29B C30B C31B 1.6(8) . . . . ?
C29B C30B C31B C32B 0.9(8) . . . . ?
C29A C30A C31A C32A 0.9(8) . . . . ?
C30B C31B C32B C12B -1.6(8) . . . . ?
C11B C12B C32B C31B 0.0(7) . . . . ?
C13B C12B C32B C31B 179.7(5) . . . . ?
C30A C31A C32A C12A -1.1(8) . . . . ?
C11A C12A C32A C31A -0.2(7) . . . . ?
C13A C12A C32A C31A -179.6(5) . . . . ?
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1 PubChem 139175803
