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#$Date: 2025-08-23 02:36:08 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/04/8000456.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_8000456
loop_
_publ_author_name
'Takimoto, Kazuyoshi'
'Ishihara, Shinsuke'
'Labuta, Jan'
'Březina, Václav'
'Payne, Daniel T.'
'Hill, Jonathan P.'
'Ariga, Katsuhiko'
'Sumita, Masato'
'Mori, Shigeki'
'Sato, Hisako'
_publ_section_title
;
 Enantiomeric Excess Dependent Splitting of NMR Signal through Dynamic
 Chiral Inversion and Coligand Exchange in a Coordination Complex.
;
_journal_issue                   19
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              8164
_journal_page_last               8169
_journal_paper_doi               10.1021/acs.jpclett.0c02284
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C26 H26 N2 O7 Zn2'
_chemical_formula_sum            'C26 H26 N2 O7 Zn2'
_chemical_formula_weight         609.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.261(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7122(3)
_cell_length_b                   13.4138(3)
_cell_length_c                   16.8162(4)
_cell_measurement_reflns_used    25182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.35
_cell_measurement_theta_min      1.92
_cell_volume                     2571.46(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_publication_material  'CrystalStructure 4.3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43388
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.929
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_exptl_absorpt_coefficient_mu    1.914
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.185
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         6212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+2.9032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5364
_reflns_number_total             6212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jz0c02284_si_011.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 8000456.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8000456
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.803
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.31776(2) 0.64087(2) 0.63854(2) 0.02213(8) Uani 1 1 d . . . . .
Zn2 Zn 0.40406(2) 0.43950(2) 0.72704(2) 0.01576(7) Uani 1 1 d . . . . .
O1 O 0.45685(14) 0.54619(12) 0.66308(10) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.31843(19) 0.66074(15) 0.75869(11) 0.0375(5) Uani 1 1 d . . . . .
O3 O 0.37494(14) 0.51782(12) 0.82216(9) 0.0197(3) Uani 1 1 d . . . . .
O4 O 0.17421(15) 0.55629(13) 0.60614(12) 0.0297(4) Uani 1 1 d . . . . .
O5 O 0.24641(14) 0.41058(12) 0.65907(10) 0.0198(3) Uani 1 1 d . . . . .
O6 O 0.45490(15) 0.31927(13) 0.79706(10) 0.0237(4) Uani 1 1 d . . . . .
O7 O 0.47944(16) 0.29943(13) 0.67285(11) 0.0279(4) Uani 1 1 d . . . . .
N1 N 0.37212(16) 0.68562(14) 0.53519(11) 0.0165(4) Uani 1 1 d . . . . .
N2 N 0.25489(18) 0.79042(15) 0.62511(12) 0.0214(4) Uani 1 1 d . . . . .
H2A H 0.178700 0.793383 0.642317 0.026 Uiso 1 1 calc R U . . .
C1 C 0.55135(19) 0.54332(16) 0.63098(13) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.6492(2) 0.48756(17) 0.67024(14) 0.0179(4) Uani 1 1 d . . . . .
H2 H 0.646874 0.452540 0.718953 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7487(2) 0.48233(18) 0.63976(15) 0.0223(5) Uani 1 1 d . . . . .
H3 H 0.814164 0.444437 0.667813 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7539(2) 0.53227(19) 0.56812(16) 0.0248(5) Uani 1 1 d . . . . .
H4 H 0.821815 0.527402 0.546499 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6598(2) 0.58868(18) 0.52893(14) 0.0206(5) Uani 1 1 d . . . . .
H5 H 0.664000 0.623467 0.480485 0.025 Uiso 1 1 calc R U . . .
C6 C 0.55705(19) 0.59619(16) 0.55889(13) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.46831(19) 0.66370(16) 0.51476(13) 0.0154(4) Uani 1 1 d . . . . .
H7 H 0.482323 0.694201 0.466900 0.018 Uiso 1 1 calc R U . . .
C8 C 0.29758(19) 0.76087(16) 0.49244(13) 0.0162(4) Uani 1 1 d . . . . .
C9 C 0.2829(2) 0.78284(17) 0.40974(14) 0.0188(5) Uani 1 1 d . . . . .
H9 H 0.324888 0.746481 0.377207 0.023 Uiso 1 1 calc R U . . .
C10 C 0.2064(2) 0.85832(17) 0.37534(14) 0.0210(5) Uani 1 1 d . . . . .
H10 H 0.197615 0.874467 0.319253 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1423(2) 0.91069(18) 0.42170(14) 0.0213(5) Uani 1 1 d . . . . .
H11 H 0.089271 0.961490 0.397152 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1560(2) 0.88856(17) 0.50380(14) 0.0204(5) Uani 1 1 d . . . . .
H12 H 0.112441 0.924211 0.535741 0.024 Uiso 1 1 calc R U . . .
C13 C 0.2332(2) 0.81437(17) 0.53919(14) 0.0177(4) Uani 1 1 d . . . . .
C14 C 0.3394(2) 0.86152(19) 0.67745(15) 0.0264(6) Uani 1 1 d . . . . .
H14A H 0.344473 0.845353 0.735602 0.032 Uiso 1 1 calc R U . . .
H14B H 0.307904 0.930044 0.667679 0.032 Uiso 1 1 calc R U . . .
C15 C 0.4610(2) 0.85927(18) 0.66200(14) 0.0216(5) Uani 1 1 d . . . . .
C16 C 0.4931(3) 0.9266(2) 0.60807(16) 0.0314(6) Uani 1 1 d . . . . .
H16 H 0.437757 0.974343 0.580960 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6043(3) 0.9251(2) 0.59347(17) 0.0377(7) Uani 1 1 d . . . . .
H17 H 0.624506 0.971627 0.556382 0.045 Uiso 1 1 calc R U . . .
C18 C 0.6871(2) 0.8561(2) 0.63246(16) 0.0315(6) Uani 1 1 d . . . . .
H18 H 0.763153 0.854290 0.621522 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6568(2) 0.79010(19) 0.68748(15) 0.0259(5) Uani 1 1 d . . . . .
H19 H 0.712570 0.742881 0.714897 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5455(2) 0.79254(18) 0.70278(14) 0.0222(5) Uani 1 1 d . . . . .
H20 H 0.526457 0.747963 0.741715 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3130(2) 0.64749(19) 0.89824(15) 0.0281(6) Uani 1 1 d . . . . .
H21A H 0.275300 0.712832 0.887201 0.034 Uiso 1 1 calc R U . . .
H21B H 0.386936 0.654614 0.939282 0.034 Uiso 1 1 calc R U . . .
H21C H 0.260944 0.602000 0.918759 0.034 Uiso 1 1 calc R U . . .
C22 C 0.3376(2) 0.60593(18) 0.82038(14) 0.0203(5) Uani 1 1 d . . . . .
C23 C 0.1650(2) 0.46534(19) 0.62119(14) 0.0225(5) Uani 1 1 d . . . . .
C24 C 0.0473(2) 0.4160(2) 0.59234(19) 0.0379(7) Uani 1 1 d . . . . .
H24A H -0.010651 0.449841 0.616633 0.045 Uiso 1 1 calc R U . . .
H24B H 0.052934 0.345852 0.608958 0.045 Uiso 1 1 calc R U . . .
H24C H 0.023011 0.420350 0.532666 0.045 Uiso 1 1 calc R U . . .
C25 C 0.48121(19) 0.26460(18) 0.74147(15) 0.0204(5) Uani 1 1 d . . . . .
C26 C 0.5138(3) 0.15781(19) 0.76235(18) 0.0328(6) Uani 1 1 d . . . . .
H26A H 0.447373 0.123383 0.776583 0.039 Uiso 1 1 calc R U . . .
H26B H 0.581637 0.155445 0.808895 0.039 Uiso 1 1 calc R U . . .
H26C H 0.533461 0.124987 0.715177 0.039 Uiso 1 1 calc R U . . .
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
O4 Zn1 O1 106.60(7) . . ?
O4 Zn1 O2 99.00(8) . . ?
O1 Zn1 O2 93.43(7) . . ?
O4 Zn1 N1 109.70(8) . . ?
O1 Zn1 N1 88.00(7) . . ?
O2 Zn1 N1 149.58(9) . . ?
O4 Zn1 N2 104.89(8) . . ?
O1 Zn1 N2 148.36(8) . . ?
O2 Zn1 N2 84.52(7) . . ?
N1 Zn1 N2 78.67(7) . . ?
O4 Zn1 Zn2 78.45(5) . . ?
O1 Zn1 Zn2 37.76(4) . . ?
O2 Zn1 Zn2 73.41(5) . . ?
N1 Zn1 Zn2 121.31(5) . . ?
N2 Zn1 Zn2 157.92(5) . . ?
O1 Zn2 O5 101.26(7) . . ?
O1 Zn2 O6 144.65(7) . . ?
O5 Zn2 O6 107.11(7) . . ?
O1 Zn2 O3 100.75(7) . . ?
O5 Zn2 O3 104.89(7) . . ?
O6 Zn2 O3 92.00(7) . . ?
O1 Zn2 O7 100.14(6) . . ?
O5 Zn2 O7 90.17(7) . . ?
O6 Zn2 O7 59.78(6) . . ?
O3 Zn2 O7 151.18(6) . . ?
O1 Zn2 C25 125.50(7) . . ?
O5 Zn2 C25 98.08(7) . . ?
O6 Zn2 C25 30.47(7) . . ?
O3 Zn2 C25 122.43(7) . . ?
O7 Zn2 C25 29.39(7) . . ?
O1 Zn2 Zn1 39.10(4) . . ?
O5 Zn2 Zn1 74.80(5) . . ?
O6 Zn2 Zn1 172.33(5) . . ?
O3 Zn2 Zn1 80.34(5) . . ?
O7 Zn2 Zn1 127.88(4) . . ?
C25 Zn2 Zn1 157.19(6) . . ?
C1 O1 Zn2 126.19(14) . . ?
C1 O1 Zn1 129.39(14) . . ?
Zn2 O1 Zn1 103.13(7) . . ?
C22 O2 Zn1 134.91(17) . . ?
C22 O3 Zn2 126.46(15) . . ?
C23 O4 Zn1 127.04(17) . . ?
C23 O5 Zn2 132.79(17) . . ?
C25 O6 Zn2 96.93(14) . . ?
C25 O7 Zn2 82.40(14) . . ?
C7 N1 C8 120.19(19) . . ?
C7 N1 Zn1 127.94(15) . . ?
C8 N1 Zn1 111.08(14) . . ?
C13 N2 C14 112.67(19) . . ?
C13 N2 Zn1 107.02(14) . . ?
C14 N2 Zn1 111.70(14) . . ?
C13 N2 H2A 108.4 . . ?
C14 N2 H2A 108.4 . . ?
Zn1 N2 H2A 108.4 . . ?
O1 C1 C2 119.2(2) . . ?
O1 C1 C6 122.4(2) . . ?
C2 C1 C6 118.4(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.6(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 115.6(2) . . ?
C1 C6 C7 125.55(19) . . ?
N1 C7 C6 125.2(2) . . ?
N1 C7 H7 117.4 . . ?
C6 C7 H7 117.4 . . ?
C9 C8 C13 119.4(2) . . ?
C9 C8 N1 125.3(2) . . ?
C13 C8 N1 115.28(19) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 120.6(2) . . ?
C12 C13 N2 122.5(2) . . ?
C8 C13 N2 116.87(19) . . ?
N2 C14 C15 114.06(19) . . ?
N2 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
N2 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C20 118.1(2) . . ?
C16 C15 C14 120.5(2) . . ?
C20 C15 C14 121.4(2) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 O3 124.6(2) . . ?
O2 C22 C21 118.0(2) . . ?
O3 C22 C21 117.4(2) . . ?
O5 C23 O4 125.5(2) . . ?
O5 C23 C24 116.1(2) . . ?
O4 C23 C24 118.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O7 C25 O6 120.5(2) . . ?
O7 C25 C26 121.7(2) . . ?
O6 C25 C26 117.8(2) . . ?
O7 C25 Zn2 68.20(13) . . ?
O6 C25 Zn2 52.59(11) . . ?
C26 C25 Zn2 168.94(18) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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 O4 1.9977(19) . ?
Zn1 O1 2.0320(16) . ?
Zn1 O2 2.0361(18) . ?
Zn1 N1 2.0721(18) . ?
Zn1 N2 2.131(2) . ?
Zn1 Zn2 3.1373(4) . ?
Zn2 O1 1.9729(15) . ?
Zn2 O5 1.9743(16) . ?
Zn2 O6 2.0051(17) . ?
Zn2 O3 2.0072(16) . ?
Zn2 O7 2.3472(18) . ?
Zn2 C25 2.506(2) . ?
O1 C1 1.339(3) . ?
O2 C22 1.249(3) . ?
O3 C22 1.258(3) . ?
O4 C23 1.256(3) . ?
O5 C23 1.255(3) . ?
O6 C25 1.280(3) . ?
O7 C25 1.241(3) . ?
N1 C7 1.285(3) . ?
N1 C8 1.418(3) . ?
N2 C13 1.445(3) . ?
N2 C14 1.505(3) . ?
N2 H2A 1.0000 . ?
C1 C2 1.400(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.448(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 C13 1.405(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(3) . ?
C12 H12 0.9500 . ?
C14 C15 1.506(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.392(4) . ?
C15 C20 1.392(3) . ?
C16 C17 1.379(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.510(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.506(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.503(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
Zn2 O1 C1 C2 -30.4(3) . . . . ?
Zn1 O1 C1 C2 164.83(16) . . . . ?
Zn2 O1 C1 C6 150.64(17) . . . . ?
Zn1 O1 C1 C6 -14.2(3) . . . . ?
O1 C1 C2 C3 -179.9(2) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C3 C4 C5 1.4(4) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C7 175.8(2) . . . . ?
O1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
O1 C1 C6 C7 4.5(3) . . . . ?
C2 C1 C6 C7 -174.5(2) . . . . ?
C8 N1 C7 C6 173.1(2) . . . . ?
Zn1 N1 C7 C6 4.2(3) . . . . ?
C5 C6 C7 N1 -175.5(2) . . . . ?
C1 C6 C7 N1 0.5(4) . . . . ?
C7 N1 C8 C9 32.7(3) . . . . ?
Zn1 N1 C8 C9 -156.68(19) . . . . ?
C7 N1 C8 C13 -148.7(2) . . . . ?
Zn1 N1 C8 C13 21.9(2) . . . . ?
C13 C8 C9 C10 1.1(3) . . . . ?
N1 C8 C9 C10 179.6(2) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
C11 C12 C13 C8 -0.3(4) . . . . ?
C11 C12 C13 N2 177.5(2) . . . . ?
C9 C8 C13 C12 -0.2(3) . . . . ?
N1 C8 C13 C12 -178.9(2) . . . . ?
C9 C8 C13 N2 -178.1(2) . . . . ?
N1 C8 C13 N2 3.2(3) . . . . ?
C14 N2 C13 C12 -80.1(3) . . . . ?
Zn1 N2 C13 C12 156.79(19) . . . . ?
C14 N2 C13 C8 97.8(2) . . . . ?
Zn1 N2 C13 C8 -25.4(2) . . . . ?
C13 N2 C14 C15 -64.1(3) . . . . ?
Zn1 N2 C14 C15 56.4(2) . . . . ?
N2 C14 C15 C16 94.6(3) . . . . ?
N2 C14 C15 C20 -87.5(3) . . . . ?
C20 C15 C16 C17 2.1(4) . . . . ?
C14 C15 C16 C17 -179.9(2) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C16 C17 C18 C19 -1.2(4) . . . . ?
C17 C18 C19 C20 0.5(4) . . . . ?
C18 C19 C20 C15 1.6(4) . . . . ?
C16 C15 C20 C19 -2.9(4) . . . . ?
C14 C15 C20 C19 179.2(2) . . . . ?
Zn1 O2 C22 O3 7.2(4) . . . . ?
Zn1 O2 C22 C21 -171.98(19) . . . . ?
Zn2 O3 C22 O2 -3.9(4) . . . . ?
Zn2 O3 C22 C21 175.25(16) . . . . ?
Zn2 O5 C23 O4 13.5(4) . . . . ?
Zn2 O5 C23 C24 -166.17(18) . . . . ?
Zn1 O4 C23 O5 -0.9(4) . . . . ?
Zn1 O4 C23 C24 178.81(18) . . . . ?
Zn2 O7 C25 O6 -5.5(2) . . . . ?
Zn2 O7 C25 C26 174.5(2) . . . . ?
Zn2 O6 C25 O7 6.4(2) . . . . ?
Zn2 O6 C25 C26 -173.53(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344071
