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#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126059.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_7126059
loop_
_publ_author_name
'Lee, Eunji'
'Hosoi, Yasuhiro'
'Temma, Honoka'
'Ju, Huiyeong'
'Ikeda, Mari'
'Kuwahara, Shunsuke'
'Habata, Yoichi'
_publ_section_title
;
 Silver ion-induced chiral enhancement by argentivorous molecules.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3373
_journal_page_last               3376
_journal_paper_doi               10.1039/d0cc00798f
_journal_volume                  56
_journal_year                    2020
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C43 H62 N6 O8 Zn'
_chemical_formula_sum            'C43 H62 N6 O8 Zn'
_chemical_formula_weight         856.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-01-04 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.5449(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7797(7)
_cell_length_b                   19.0092(15)
_cell_length_c                   12.9597(10)
_cell_measurement_reflns_used    1718
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.34
_cell_measurement_theta_min      2.56
_cell_volume                     2162.8(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0922
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12561
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.571
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       Block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6770
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7643
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0555
_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)+(0.0599P)²+0.3093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.939
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                5244
_reflns_number_total             7643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc00798f2.cif
_cod_data_source_block           (R)-6-Zn(NO3)2
_cod_depositor_comments
'Adding full bibliography for 7126056--7126060.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126059
_shelx_shelxl_version_number     2014/7
_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   0.917
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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 0.22222(8) 0.25306(8) 0.06385(5) 0.0289(2) Uani 1 1 d . . . . .
N1 N 0.1939(9) 0.1890(4) -0.0685(6) 0.038(2) Uani 1 1 d . . . . .
N2 N 0.3843(10) 0.1717(4) 0.1106(7) 0.036(2) Uani 1 1 d . . . . .
N3 N 0.3904(10) 0.3215(4) 0.1322(7) 0.037(2) Uani 1 1 d . . . . .
N4 N 0.2015(9) 0.3401(4) -0.0472(6) 0.038(2) Uani 1 1 d . . . . .
N5 N -0.0532(6) 0.2521(6) 0.1750(4) 0.0436(13) Uani 1 1 d . . . . .
N6 N 0.6847(7) 0.2518(6) 0.7934(4) 0.0413(13) Uani 1 1 d . . . . .
O1 O 0.0809(6) 0.2407(5) 0.1785(4) 0.073(3) Uani 1 1 d . . . . .
O2 O -0.1043(8) 0.2672(8) 0.0927(6) 0.159(6) Uani 1 1 d . . . . .
O3 O -0.1357(6) 0.2445(7) 0.2508(4) 0.072(2) Uani 1 1 d . . . . .
O4 O 0.7994(6) 0.2511(7) 0.7402(4) 0.0691(16) Uani 1 1 d . . . . .
O5 O 0.5566(5) 0.2522(6) 0.7496(4) 0.0589(14) Uani 1 1 d . . . . .
O6 O 0.6916(8) 0.2539(8) 0.8868(4) 0.099(2) Uani 1 1 d . . . . .
C1 C 0.3393(9) 0.1533(4) -0.0787(6) 0.0361(19) Uani 1 1 d . . . . .
H1A H 0.4178 0.1876 -0.0998 0.043 Uiso 1 1 calc R U . . .
H1B H 0.3310 0.1171 -0.1334 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3886(11) 0.1183(5) 0.0224(7) 0.039(2) Uani 1 1 d . . . . .
H2A H 0.3169 0.0789 0.0380 0.046 Uiso 1 1 calc R U . . .
C3 C 0.5316(9) 0.2087(4) 0.1222(6) 0.0367(19) Uani 1 1 d . . . . .
H3A H 0.5732 0.2194 0.0532 0.044 Uiso 1 1 calc R U . . .
H3B H 0.6052 0.1780 0.1589 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5115(9) 0.2761(4) 0.1817(7) 0.037(2) Uani 1 1 d . . . . .
H4A H 0.6092 0.3021 0.1839 0.044 Uiso 1 1 calc R U . . .
H4B H 0.4824 0.2651 0.2535 0.044 Uiso 1 1 calc R U . . .
C5 C 0.4480(11) 0.3617(5) 0.0461(7) 0.048(3) Uani 1 1 d . . . . .
H5A H 0.5075 0.3304 0.0006 0.057 Uiso 1 1 calc R U . . .
H5B H 0.5170 0.3990 0.0722 0.057 Uiso 1 1 calc R U . . .
C6 C 0.3207(10) 0.3943(4) -0.0142(7) 0.040(2) Uani 1 1 d . . . . .
H6A H 0.3624 0.4174 -0.0763 0.048 Uiso 1 1 calc R U . . .
H6B H 0.2714 0.4309 0.0284 0.048 Uiso 1 1 calc R U . . .
C7 C 0.2504(10) 0.3069(4) -0.1428(6) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.3615 0.2983 -0.1395 0.048 Uiso 1 1 calc R U . . .
H7B H 0.2297 0.3390 -0.2015 0.048 Uiso 1 1 calc R U . . .
C8 C 0.1677(9) 0.2378(5) -0.1604(5) 0.041(3) Uani 1 1 d . . . . .
H8A H 0.2056 0.2152 -0.2240 0.049 Uiso 1 1 calc R U . . .
H8B H 0.0572 0.2467 -0.1695 0.049 Uiso 1 1 calc R U . . .
C9 C 0.5566(15) 0.0880(7) 0.0165(10) 0.100(5) Uani 1 1 d . . . . .
H9A H 0.5840 0.0661 0.0825 0.150 Uiso 1 1 calc R U . . .
H9B H 0.5618 0.0528 -0.0386 0.150 Uiso 1 1 calc R U . . .
H9C H 0.6277 0.1264 0.0019 0.150 Uiso 1 1 calc R U . . .
C10 C 0.0611(13) 0.1374(6) -0.0594(8) 0.036(3) Uani 1 1 d . . . . .
H10A H 0.0680 0.1143 0.0090 0.043 Uiso 1 1 calc R U . . .
H10B H -0.0350 0.1646 -0.0612 0.043 Uiso 1 1 calc R U . . .
C11 C 0.0512(14) 0.0820(6) -0.1389(9) 0.043(3) Uani 1 1 d . . . . .
C12 C 0.1103(14) 0.0148(6) -0.1269(9) 0.048(3) Uani 1 1 d . . . . .
H12A H 0.1604 0.0033 -0.0639 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0992(15) -0.0369(7) -0.2035(10) 0.058(4) Uani 1 1 d . . . . .
H13A H 0.1442 -0.0818 -0.1926 0.070 Uiso 1 1 calc R U . . .
C14 C 0.0242(16) -0.0231(7) -0.2938(9) 0.055(4) Uani 1 1 d . . . . .
C15 C -0.0368(16) 0.0424(8) -0.3085(10) 0.062(4) Uani 1 1 d . . . . .
H15A H -0.0865 0.0526 -0.3722 0.074 Uiso 1 1 calc R U . . .
C16 C -0.0285(13) 0.0943(7) -0.2337(10) 0.048(3) Uani 1 1 d . . . . .
H16A H -0.0763 0.1385 -0.2456 0.057 Uiso 1 1 calc R U . . .
C17 C 0.0037(17) -0.0774(8) -0.3772(11) 0.086(5) Uani 1 1 d . . . . .
H17A H -0.0531 -0.0568 -0.4352 0.129 Uiso 1 1 calc R U . . .
H17B H 0.1037 -0.0932 -0.4008 0.129 Uiso 1 1 calc R U . . .
H17C H -0.0529 -0.1177 -0.3498 0.129 Uiso 1 1 calc R U . . .
C18 C 0.3293(12) 0.1384(5) 0.2069(8) 0.034(3) Uani 1 1 d . . . . .
H18A H 0.2247 0.1209 0.1938 0.041 Uiso 1 1 calc R U . . .
H18B H 0.3224 0.1755 0.2603 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4222(13) 0.0784(6) 0.2514(9) 0.038(3) Uani 1 1 d . . . . .
C20 C 0.3934(14) 0.0084(6) 0.2264(9) 0.044(3) Uani 1 1 d . . . . .
H20A H 0.3177 -0.0024 0.1760 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4726(14) -0.0457(6) 0.2735(9) 0.046(3) Uani 1 1 d . . . . .
H21A H 0.4518 -0.0928 0.2535 0.055 Uiso 1 1 calc R U . . .
C22 C 0.5797(14) -0.0332(7) 0.3479(9) 0.046(3) Uani 1 1 d . . . . .
C23 C 0.6086(14) 0.0351(6) 0.3748(9) 0.048(3) Uani 1 1 d . . . . .
H23A H 0.6820 0.0446 0.4272 0.058 Uiso 1 1 calc R U . . .
C24 C 0.5328(12) 0.0917(6) 0.3270(8) 0.041(3) Uani 1 1 d . . . . .
H24A H 0.5568 0.1387 0.3460 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6665(15) -0.0929(6) 0.4018(10) 0.061(4) Uani 1 1 d . . . . .
H25A H 0.7380 -0.0731 0.4525 0.091 Uiso 1 1 calc R U . . .
H25B H 0.5941 -0.1238 0.4369 0.091 Uiso 1 1 calc R U . . .
H25C H 0.7229 -0.1201 0.3505 0.091 Uiso 1 1 calc R U . . .
C26 C 0.3136(12) 0.3662(6) 0.2145(8) 0.037(3) Uani 1 1 d . . . . .
H26A H 0.2191 0.3860 0.1841 0.045 Uiso 1 1 calc R U . . .
H26B H 0.2830 0.3346 0.2714 0.045 Uiso 1 1 calc R U . . .
C27 C 0.4041(13) 0.4256(6) 0.2603(9) 0.036(3) Uani 1 1 d . . . . .
C28 C 0.5091(14) 0.4154(7) 0.3386(9) 0.050(3) Uani 1 1 d . . . . .
H28A H 0.5290 0.3689 0.3622 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5863(15) 0.4709(7) 0.3838(10) 0.057(3) Uani 1 1 d . . . . .
H29A H 0.6599 0.4623 0.4365 0.068 Uiso 1 1 calc R U . . .
C30 C 0.5558(15) 0.5408(6) 0.3515(10) 0.046(3) Uani 1 1 d . . . . .
C31 C 0.4467(14) 0.5510(6) 0.2738(10) 0.046(3) Uani 1 1 d . . . . .
H31A H 0.4226 0.5973 0.2515 0.055 Uiso 1 1 calc R U . . .
C32 C 0.3730(14) 0.4938(5) 0.2287(10) 0.043(3) Uani 1 1 d . . . . .
H32A H 0.3000 0.5016 0.1754 0.052 Uiso 1 1 calc R U . . .
C33 C 0.6389(14) 0.6015(7) 0.3980(10) 0.061(4) Uani 1 1 d . . . . .
H33A H 0.7104 0.5844 0.4509 0.092 Uiso 1 1 calc R U . . .
H33B H 0.6952 0.6263 0.3442 0.092 Uiso 1 1 calc R U . . .
H33C H 0.5657 0.6337 0.4296 0.092 Uiso 1 1 calc R U . . .
C34 C 0.0498(13) 0.3718(6) -0.0544(9) 0.041(3) Uani 1 1 d . . . . .
H34A H 0.0265 0.3944 0.0125 0.049 Uiso 1 1 calc R U . . .
H34B H -0.0258 0.3339 -0.0657 0.049 Uiso 1 1 calc R U . . .
C35 C 0.0306(13) 0.4269(6) -0.1407(8) 0.036(3) Uani 1 1 d . . . . .
C36 C -0.0320(14) 0.4089(7) -0.2337(9) 0.052(3) Uani 1 1 d . . . . .
H36A H -0.0632 0.3618 -0.2459 0.062 Uiso 1 1 calc R U . . .
C37 C -0.0502(16) 0.4588(7) -0.3099(10) 0.058(4) Uani 1 1 d . . . . .
H37A H -0.0971 0.4454 -0.3733 0.070 Uiso 1 1 calc R U . . .
C38 C -0.0024(15) 0.5280(7) -0.2973(10) 0.058(4) Uani 1 1 d . . . . .
C39 C 0.0627(14) 0.5458(6) -0.2016(10) 0.048(3) Uani 1 1 d . . . . .
H39A H 0.0977 0.5925 -0.1902 0.057 Uiso 1 1 calc R U . . .
C40 C 0.0768(14) 0.4965(6) -0.1232(9) 0.046(3) Uani 1 1 d . . . . .
H40A H 0.1176 0.5098 -0.0579 0.056 Uiso 1 1 calc R U . . .
C41 C -0.0208(17) 0.5853(7) -0.3807(10) 0.075(5) Uani 1 1 d . . . . .
H41A H 0.0210 0.6298 -0.3547 0.113 Uiso 1 1 calc R U . . .
H41B H 0.0341 0.5712 -0.4428 0.113 Uiso 1 1 calc R U . . .
H41C H -0.1291 0.5914 -0.3974 0.113 Uiso 1 1 calc R U . . .
C42 C 0.7276(11) 0.2521(14) 0.4966(7) 0.105(4) Uani 1 1 d . . . . .
H42A H 0.8004 0.2841 0.5302 0.158 Uiso 1 1 calc R U . . .
H42B H 0.7243 0.2618 0.4223 0.158 Uiso 1 1 calc R U . . .
H42C H 0.7597 0.2034 0.5081 0.158 Uiso 1 1 calc R U . . .
O7 O 0.5892(7) 0.2619(7) 0.5363(4) 0.086(2) Uani 1 1 d . . . . .
H7 H 0.5928 0.2550 0.6003 0.130 Uiso 1 1 calc R U . . .
O8 O 0.3283(6) 0.2507(6) 0.4195(4) 0.0656(16) Uani 1 1 d . . . . .
H8 H 0.3988 0.2554 0.4633 0.098 Uiso 1 1 calc R U . . .
C43 C 0.1850(9) 0.2531(9) 0.4702(6) 0.058(2) Uani 1 1 d . . . . .
H43A H 0.1814 0.2164 0.5232 0.086 Uiso 1 1 calc R U . . .
H43B H 0.1030 0.2454 0.4196 0.086 Uiso 1 1 calc R U . . .
H43C H 0.1720 0.2993 0.5026 0.086 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
O1 Zn1 N1 118.4(3) . . ?
O1 Zn1 N3 101.4(3) . . ?
N1 Zn1 N3 139.1(3) . . ?
O1 Zn1 N2 96.9(3) . . ?
N1 Zn1 N2 83.6(3) . . ?
N3 Zn1 N2 82.6(3) . . ?
O1 Zn1 N4 122.5(3) . . ?
N1 Zn1 N4 83.9(3) . . ?
N3 Zn1 N4 82.3(3) . . ?
N2 Zn1 N4 139.8(3) . . ?
C1 N1 C8 109.8(7) . . ?
C1 N1 C10 112.2(8) . . ?
C8 N1 C10 109.9(7) . . ?
C1 N1 Zn1 104.3(6) . . ?
C8 N1 Zn1 107.4(5) . . ?
C10 N1 Zn1 113.0(6) . . ?
C3 N2 C18 114.1(8) . . ?
C3 N2 C2 111.4(7) . . ?
C18 N2 C2 110.9(7) . . ?
C3 N2 Zn1 105.0(5) . . ?
C18 N2 Zn1 108.6(6) . . ?
C2 N2 Zn1 106.5(6) . . ?
C5 N3 C4 112.3(7) . . ?
C5 N3 C26 113.9(8) . . ?
C4 N3 C26 109.6(8) . . ?
C5 N3 Zn1 104.2(6) . . ?
C4 N3 Zn1 107.9(5) . . ?
C26 N3 Zn1 108.5(6) . . ?
C7 N4 C34 113.5(8) . . ?
C7 N4 C6 108.9(7) . . ?
C34 N4 C6 111.2(8) . . ?
C7 N4 Zn1 101.9(5) . . ?
C34 N4 Zn1 114.9(6) . . ?
C6 N4 Zn1 105.8(5) . . ?
O2 N5 O1 116.1(6) . . ?
O2 N5 O3 121.5(7) . . ?
O1 N5 O3 122.2(7) . . ?
O6 N6 O4 121.9(7) . . ?
O6 N6 O5 119.2(6) . . ?
O4 N6 O5 118.9(6) . . ?
N5 O1 Zn1 125.4(5) . . ?
N1 C1 C2 111.5(7) . . ?
C1 C2 N2 110.1(7) . . ?
C1 C2 C9 111.9(7) . . ?
N2 C2 C9 107.9(9) . . ?
N2 C3 C4 110.5(7) . . ?
C3 C4 N3 110.7(7) . . ?
N3 C5 C6 110.9(8) . . ?
C5 C6 N4 112.0(7) . . ?
N4 C7 C8 111.0(7) . . ?
C7 C8 N1 109.9(6) . . ?
C11 C10 N1 116.3(8) . . ?
C12 C11 C16 115.3(11) . . ?
C12 C11 C10 124.0(11) . . ?
C16 C11 C10 120.6(12) . . ?
C11 C12 C13 123.0(13) . . ?
C14 C13 C12 120.2(13) . . ?
C13 C14 C15 118.7(12) . . ?
C13 C14 C17 122.6(15) . . ?
C15 C14 C17 118.7(14) . . ?
C14 C15 C16 122.2(13) . . ?
C15 C16 C11 120.4(13) . . ?
N2 C18 C19 117.6(9) . . ?
C20 C19 C24 117.4(12) . . ?
C20 C19 C18 122.4(11) . . ?
C24 C19 C18 120.0(11) . . ?
C21 C20 C19 121.3(12) . . ?
C22 C21 C20 121.7(12) . . ?
C21 C22 C23 118.1(12) . . ?
C21 C22 C25 122.1(12) . . ?
C23 C22 C25 119.8(11) . . ?
C22 C23 C24 121.9(12) . . ?
C19 C24 C23 119.6(11) . . ?
C27 C26 N3 117.4(9) . . ?
C28 C27 C32 118.5(12) . . ?
C28 C27 C26 122.2(11) . . ?
C32 C27 C26 119.1(12) . . ?
C27 C28 C29 121.8(12) . . ?
C28 C29 C30 120.0(13) . . ?
C31 C30 C29 118.0(12) . . ?
C31 C30 C33 120.9(11) . . ?
C29 C30 C33 121.1(13) . . ?
C32 C31 C30 120.5(11) . . ?
C27 C32 C31 121.2(13) . . ?
N4 C34 C35 114.8(9) . . ?
C36 C35 C40 119.6(11) . . ?
C36 C35 C34 120.7(12) . . ?
C40 C35 C34 119.7(11) . . ?
C35 C36 C37 120.3(13) . . ?
C36 C37 C38 122.3(13) . . ?
C37 C38 C39 116.8(12) . . ?
C37 C38 C41 123.9(13) . . ?
C39 C38 C41 119.3(13) . . ?
C40 C39 C38 121.2(13) . . ?
C39 C40 C35 119.7(12) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.959(5) . ?
Zn1 N1 2.116(8) . ?
Zn1 N3 2.152(8) . ?
Zn1 N2 2.184(8) . ?
Zn1 N4 2.200(8) . ?
N1 C1 1.454(11) . ?
N1 C8 1.526(11) . ?
N1 C10 1.530(12) . ?
N2 C3 1.479(11) . ?
N2 C18 1.484(12) . ?
N2 C2 1.529(12) . ?
N3 C5 1.447(11) . ?
N3 C4 1.508(11) . ?
N3 C26 1.526(13) . ?
N4 C7 1.458(11) . ?
N4 C34 1.464(12) . ?
N4 C6 1.526(11) . ?
N5 O2 1.189(8) . ?
N5 O1 1.197(7) . ?
N5 O3 1.234(7) . ?
N6 O6 1.212(7) . ?
N6 O4 1.226(7) . ?
N6 O5 1.255(7) . ?
C1 C2 1.528(12) . ?
C2 C9 1.586(14) . ?
C3 C4 1.507(10) . ?
C5 C6 1.493(12) . ?
C7 C8 1.518(12) . ?
C10 C11 1.476(15) . ?
C11 C12 1.387(16) . ?
C11 C16 1.428(17) . ?
C12 C13 1.400(17) . ?
C13 C14 1.362(19) . ?
C14 C15 1.368(19) . ?
C14 C17 1.504(17) . ?
C15 C16 1.385(17) . ?
C18 C19 1.513(15) . ?
C19 C20 1.393(16) . ?
C19 C24 1.396(16) . ?
C20 C21 1.379(16) . ?
C21 C22 1.362(17) . ?
C22 C23 1.367(16) . ?
C22 C25 1.532(16) . ?
C23 C24 1.405(15) . ?
C26 C27 1.500(15) . ?
C27 C28 1.379(17) . ?
C27 C32 1.386(15) . ?
C28 C29 1.381(16) . ?
C29 C30 1.417(18) . ?
C30 C31 1.397(18) . ?
C30 C33 1.490(16) . ?
C31 C32 1.390(16) . ?
C34 C35 1.541(15) . ?
C35 C36 1.364(17) . ?
C35 C40 1.400(15) . ?
C36 C37 1.377(16) . ?
C37 C38 1.391(19) . ?
C38 C39 1.402(18) . ?
C38 C41 1.541(17) . ?
C39 C40 1.387(15) . ?
C42 O7 1.337(11) . ?
O8 C43 1.426(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168351757
