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#$Date: 2021-09-07 12:43:28 +0300 (Tue, 07 Sep 2021) $
#$Revision: 269024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/45/1564587.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_1564587
loop_
_publ_author_name
'Liu, Chao'
'Chen, Ming-Xing'
'Li, Ming'
_publ_section_title
;
 Synthesis, crystal structures, catalytic application and antibacterial
 activities of Cu(II) and Zn(II) complexes bearing salicylaldehyde-imine
 ligands
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119639
_journal_paper_doi               10.1016/j.ica.2020.119639
_journal_volume                  508
_journal_year                    2020
_chemical_formula_moiety         'C29 H30 N4 O5 Zn2'
_chemical_formula_sum            'C29 H30 N4 O5 Zn2'
_chemical_formula_weight         645.31
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_cell_angle_alpha                91.97(3)
_cell_angle_beta                 93.83(3)
_cell_angle_gamma                110.58(3)
_cell_formula_units_Z            2
_cell_length_a                   10.144(2)
_cell_length_b                   11.501(2)
_cell_length_c                   16.118(3)
_cell_measurement_reflns_used    5410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.561
_cell_measurement_theta_min      2.056
_cell_volume                     1753.1(7)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16272
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         2.309
_exptl_absorpt_coefficient_mu    1.405
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0374
_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)+(0.0543P)²+0.1046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6221
_reflns_number_total             8577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-508-119639.cif
_cod_data_source_block           7
_cod_database_code               1564587
_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_max   0.861
_shelx_estimated_absorpt_t_min   0.838
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C8(H8A,H8B), C11(H11A,H11B), C10(H10A,H10B),
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C27(H27), C14(H14), C5(H5), C26(H26), C25(H25), C3(H3), C4(H4),
 C7(H7), C16(H16), C2(H2), C17(H17), C19(H19), C18(H18)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_space_group_symop_operation_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_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
Zn2 Zn 0.41694(3) 0.77474(2) 0.35410(2) 0.04368(9) Uani 1 1 d . . . . .
Zn1 Zn 0.29825(3) 0.49165(2) 0.27502(2) 0.04515(9) Uani 1 1 d . . . . .
O5 O 0.40682(14) 0.66701(13) 0.25305(9) 0.0374(3) Uani 1 1 d . . . . .
O1 O 0.46148(17) 0.43710(15) 0.25902(12) 0.0588(4) Uani 1 1 d . . . . .
O3 O 0.3721(2) 0.67021(19) 0.45076(11) 0.0658(5) Uani 1 1 d . . . . .
O4 O 0.62647(18) 0.83301(17) 0.37105(13) 0.0655(5) Uani 1 1 d . . . . .
N4 N 0.4160(2) 0.94767(18) 0.37749(12) 0.0449(4) Uani 1 1 d . . . . .
O2 O 0.2875(2) 0.47649(19) 0.39668(12) 0.0691(5) Uani 1 1 d . . . . .
N3 N 0.17799(19) 0.74845(18) 0.30586(12) 0.0443(4) Uani 1 1 d . . . . .
N2 N 0.09595(18) 0.54758(18) 0.24953(13) 0.0477(5) Uani 1 1 d . . . . .
N1 N 0.1627(2) 0.33562(19) 0.21350(14) 0.0523(5) Uani 1 1 d . . . . .
C23 C 0.3718(2) 0.70589(19) 0.17902(13) 0.0372(4) Uani 1 1 d . . . . .
C29 C 0.2377(2) 0.7132(2) 0.16222(13) 0.0420(5) Uani 1 1 d . . . . .
C28 C 0.1295(2) 0.6768(2) 0.22479(14) 0.0429(5) Uani 1 1 d . . . . .
H28 H 0.042698 0.687633 0.202150 0.051 Uiso 1 1 calc R U . . .
C6 C 0.4580(2) 0.3293(2) 0.23020(14) 0.0451(5) Uani 1 1 d . . . . .
C24 C 0.4689(2) 0.7388(2) 0.11971(15) 0.0483(5) Uani 1 1 d . . . . .
H24 H 0.558400 0.735050 0.131006 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6722(2) 1.0522(2) 0.39458(13) 0.0453(5) Uani 1 1 d . . . . .
C1 C 0.3342(2) 0.2342(2) 0.19289(15) 0.0468(5) Uani 1 1 d . . . . .
C20 C 0.7140(2) 0.9474(2) 0.38624(15) 0.0493(5) Uani 1 1 d . . . . .
C12 C 0.1872(2) 0.8789(2) 0.30069(16) 0.0492(6) Uani 1 1 d . . . . .
H12A H 0.092950 0.882529 0.298911 0.059 Uiso 1 1 calc R U . . .
H12B H 0.228067 0.910648 0.249690 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3269(3) 0.5546(3) 0.45648(16) 0.0547(6) Uani 1 1 d . . . . .
C27 C 0.2048(3) 0.7535(3) 0.08480(15) 0.0550(6) Uani 1 1 d . . . . .
H27 H 0.116198 0.758815 0.072751 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5265(3) 1.0449(2) 0.39036(15) 0.0512(6) Uani 1 1 d . . . . .
H14 H 0.511950 1.119820 0.397926 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5843(3) 0.3023(2) 0.23313(17) 0.0530(6) Uani 1 1 d . . . . .
H5 H 0.667560 0.362368 0.256816 0.064 Uiso 1 1 calc R U . . .
C26 C 0.3029(3) 0.7850(3) 0.02689(16) 0.0662(7) Uani 1 1 d . . . . .
H26 H 0.280312 0.811816 -0.024097 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2763(3) 0.9591(2) 0.37429(17) 0.0550(6) Uani 1 1 d . . . . .
H13A H 0.285275 1.045117 0.368466 0.066 Uiso 1 1 calc R U . . .
H13B H 0.232259 0.932034 0.425299 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4334(3) 0.7772(3) 0.04355(16) 0.0638(7) Uani 1 1 d . . . . .
H25 H 0.498619 0.797816 0.003624 0.077 Uiso 1 1 calc R U . . .
C3 C 0.4679(3) 0.0999(2) 0.16515(17) 0.0572(6) Uani 1 1 d . . . . .
H3 H 0.471360 0.024906 0.143962 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5881(3) 0.1922(2) 0.20266(17) 0.0575(6) Uani 1 1 d . . . . .
H4 H 0.673192 0.178281 0.207005 0.069 Uiso 1 1 calc R U . . .
C7 C 0.1956(3) 0.2441(2) 0.18579(16) 0.0527(6) Uani 1 1 d . . . . .
H7 H 0.122842 0.177385 0.158331 0.063 Uiso 1 1 calc R U . . .
C8 C 0.0151(3) 0.3270(3) 0.2007(2) 0.0639(7) Uani 1 1 d . . . . .
H8A H -0.033561 0.298419 0.250024 0.077 Uiso 1 1 calc R U . . .
H8B H -0.032874 0.268419 0.154056 0.077 Uiso 1 1 calc R U . . .
C11 C 0.0711(3) 0.6772(3) 0.36125(17) 0.0564(6) Uani 1 1 d . . . . .
H11A H -0.005349 0.709387 0.362326 0.068 Uiso 1 1 calc R U . . .
H11B H 0.113479 0.682052 0.417606 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7765(3) 1.1702(2) 0.40913(17) 0.0596(6) Uani 1 1 d . . . . .
H16 H 0.748305 1.238639 0.414160 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3439(3) 0.1230(2) 0.16033(16) 0.0549(6) Uani 1 1 d . . . . .
H2 H 0.262957 0.062520 0.134441 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9174(3) 1.1901(3) 0.41633(18) 0.0656(7) Uani 1 1 d . . . . .
H17 H 0.983842 1.270145 0.425422 0.079 Uiso 1 1 calc R U . . .
C10 C 0.0174(3) 0.5451(3) 0.32462(18) 0.0613(7) Uani 1 1 d . . . . .
H10A H 0.036042 0.489907 0.364184 0.074 Uiso 1 1 calc R U . . .
H10B H -0.083477 0.516967 0.309390 0.074 Uiso 1 1 calc R U . . .
C19 C 0.8612(3) 0.9691(3) 0.39570(19) 0.0651(7) Uani 1 1 d . . . . .
H19 H 0.891991 0.901952 0.392371 0.078 Uiso 1 1 calc R U . . .
C9 C 0.0149(2) 0.4566(2) 0.18292(19) 0.0610(7) Uani 1 1 d . . . . .
H9A H 0.055481 0.480782 0.130566 0.073 Uiso 1 1 calc R U . . .
H9B H -0.081587 0.454813 0.177720 0.073 Uiso 1 1 calc R U . . .
C18 C 0.9591(3) 1.0880(3) 0.40974(18) 0.0664(7) Uani 1 1 d . . . . .
H18 H 1.054922 1.099809 0.414882 0.080 Uiso 1 1 calc R U . . .
C22 C 0.3196(6) 0.5097(4) 0.53872(19) 0.1231(17) Uani 1 1 d . . . . .
H22A H 0.400779 0.561330 0.573813 0.185 Uiso 1 1 calc R U . . .
H22B H 0.317864 0.425624 0.536030 0.185 Uiso 1 1 calc R U . . .
H22C H 0.235303 0.512032 0.561282 0.185 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
O5 Zn2 O4 93.79(8) . .
O5 Zn2 N4 136.02(7) . .
O5 Zn2 N3 83.95(7) . .
O3 Zn2 O5 109.03(7) . .
O3 Zn2 O4 98.46(9) . .
O3 Zn2 N4 113.09(8) . .
O3 Zn2 N3 97.31(8) . .
O4 Zn2 N4 92.13(8) . .
O4 Zn2 N3 163.93(7) . .
N4 Zn2 N3 78.82(8) . .
O5 Zn1 O1 93.08(7) . .
O5 Zn1 N2 85.05(6) . .
O5 Zn1 N1 139.15(7) . .
O1 Zn1 N2 162.63(8) . .
O1 Zn1 N1 91.51(8) . .
O2 Zn1 O5 109.38(8) . .
O2 Zn1 O1 99.88(9) . .
O2 Zn1 N2 97.01(8) . .
O2 Zn1 N1 109.72(9) . .
N1 Zn1 N2 78.96(8) . .
Zn1 O5 Zn2 108.73(7) . .
C23 O5 Zn2 116.77(12) . .
C23 O5 Zn1 115.94(13) . .
C6 O1 Zn1 127.72(15) . .
C21 O3 Zn2 132.28(18) . .
C20 O4 Zn2 127.32(15) . .
C14 N4 Zn2 124.52(16) . .
C14 N4 C13 119.6(2) . .
C13 N4 Zn2 115.74(16) . .
C21 O2 Zn1 132.23(17) . .
C28 N3 Zn2 113.74(13) . .
C28 N3 C11 102.93(19) . .
C12 N3 Zn2 101.44(14) . .
C12 N3 C28 111.97(17) . .
C12 N3 C11 113.30(19) . .
C11 N3 Zn2 113.90(14) . .
C28 N2 Zn1 113.55(12) . .
C28 N2 C10 102.79(19) . .
C10 N2 Zn1 113.28(14) . .
C9 N2 Zn1 102.10(15) . .
C9 N2 C28 112.07(19) . .
C9 N2 C10 113.5(2) . .
C7 N1 Zn1 125.15(17) . .
C7 N1 C8 118.4(2) . .
C8 N1 Zn1 116.48(18) . .
O5 C23 C29 120.36(18) . .
O5 C23 C24 119.95(18) . .
C24 C23 C29 119.69(19) . .
C23 C29 C28 121.00(17) . .
C23 C29 C27 118.9(2) . .
C27 C29 C28 120.12(19) . .
N3 C28 N2 101.70(17) . .
N3 C28 C29 113.29(18) . .
N3 C28 H28 109.4 . .
N2 C28 C29 113.42(18) . .
N2 C28 H28 109.4 . .
C29 C28 H28 109.4 . .
O1 C6 C1 124.2(2) . .
O1 C6 C5 119.6(2) . .
C5 C6 C1 116.2(2) . .
C23 C24 H24 119.8 . .
C23 C24 C25 120.3(2) . .
C25 C24 H24 119.8 . .
C20 C15 C14 123.9(2) . .
C16 C15 C20 118.8(2) . .
C16 C15 C14 117.3(2) . .
C6 C1 C7 124.0(2) . .
C2 C1 C6 119.3(2) . .
C2 C1 C7 116.7(2) . .
O4 C20 C15 124.4(2) . .
O4 C20 C19 118.3(2) . .
C15 C20 C19 117.4(2) . .
N3 C12 H12A 109.4 . .
N3 C12 H12B 109.4 . .
N3 C12 C13 111.12(19) . .
H12A C12 H12B 108.0 . .
C13 C12 H12A 109.4 . .
C13 C12 H12B 109.4 . .
O3 C21 C22 117.4(3) . .
O2 C21 O3 125.0(2) . .
O2 C21 C22 117.7(3) . .
C29 C27 H27 119.9 . .
C26 C27 C29 120.3(2) . .
C26 C27 H27 119.9 . .
N4 C14 C15 127.5(2) . .
N4 C14 H14 116.2 . .
C15 C14 H14 116.2 . .
C6 C5 H5 118.8 . .
C4 C5 C6 122.5(2) . .
C4 C5 H5 118.8 . .
C27 C26 H26 119.7 . .
C25 C26 C27 120.6(2) . .
C25 C26 H26 119.7 . .
N4 C13 C12 108.2(2) . .
N4 C13 H13A 110.0 . .
N4 C13 H13B 110.0 . .
C12 C13 H13A 110.0 . .
C12 C13 H13B 110.0 . .
H13A C13 H13B 108.4 . .
C24 C25 H25 119.9 . .
C26 C25 C24 120.3(2) . .
C26 C25 H25 119.9 . .
C4 C3 H3 121.1 . .
C2 C3 H3 121.1 . .
C2 C3 C4 117.8(2) . .
C5 C4 C3 121.4(2) . .
C5 C4 H4 119.3 . .
C3 C4 H4 119.3 . .
N1 C7 C1 126.8(2) . .
N1 C7 H7 116.6 . .
C1 C7 H7 116.6 . .
N1 C8 H8A 110.2 . .
N1 C8 H8B 110.2 . .
N1 C8 C9 107.7(2) . .
H8A C8 H8B 108.5 . .
C9 C8 H8A 110.2 . .
C9 C8 H8B 110.2 . .
N3 C11 H11A 110.7 . .
N3 C11 H11B 110.7 . .
N3 C11 C10 105.4(2) . .
H11A C11 H11B 108.8 . .
C10 C11 H11A 110.7 . .
C10 C11 H11B 110.7 . .
C15 C16 H16 118.3 . .
C17 C16 C15 123.3(3) . .
C17 C16 H16 118.3 . .
C1 C2 H2 118.7 . .
C3 C2 C1 122.7(3) . .
C3 C2 H2 118.7 . .
C16 C17 H17 120.9 . .
C16 C17 C18 118.3(3) . .
C18 C17 H17 120.9 . .
N2 C10 C11 105.35(19) . .
N2 C10 H10A 110.7 . .
N2 C10 H10B 110.7 . .
C11 C10 H10A 110.7 . .
C11 C10 H10B 110.7 . .
H10A C10 H10B 108.8 . .
C20 C19 H19 119.5 . .
C18 C19 C20 121.0(3) . .
C18 C19 H19 119.5 . .
N2 C9 C8 110.9(2) . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
C17 C18 H18 119.4 . .
C19 C18 C17 121.2(3) . .
C19 C18 H18 119.4 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn2 O5 1.9869(16) .
Zn2 O3 1.9794(17) .
Zn2 O4 1.9874(18) .
Zn2 N4 2.015(2) .
Zn2 N3 2.4058(19) .
Zn1 O5 1.9863(15) .
Zn1 O1 1.9945(17) .
Zn1 O2 1.9814(19) .
Zn1 N2 2.3722(19) .
Zn1 N1 2.014(2) .
O5 C23 1.357(2) .
O1 C6 1.297(3) .
O3 C21 1.254(3) .
O4 C20 1.307(3) .
N4 C14 1.273(3) .
N4 C13 1.466(3) .
O2 C21 1.238(3) .
N3 C28 1.478(3) .
N3 C12 1.475(3) .
N3 C11 1.483(3) .
N2 C28 1.479(3) .
N2 C10 1.488(3) .
N2 C9 1.457(3) .
N1 C7 1.286(3) .
N1 C8 1.465(3) .
C23 C29 1.401(3) .
C23 C24 1.384(3) .
C29 C28 1.500(3) .
C29 C27 1.406(3) .
C28 H28 0.9800 .
C6 C1 1.422(3) .
C6 C5 1.419(3) .
C24 H24 0.9300 .
C24 C25 1.386(3) .
C15 C20 1.416(3) .
C15 C14 1.447(3) .
C15 C16 1.397(4) .
C1 C7 1.447(3) .
C1 C2 1.403(3) .
C20 C19 1.422(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.507(4) .
C21 C22 1.436(3) .
C27 H27 0.9300 .
C27 C26 1.374(4) .
C14 H14 0.9300 .
C5 H5 0.9300 .
C5 C4 1.357(4) .
C26 H26 0.9300 .
C26 C25 1.368(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C25 H25 0.9300 .
C3 H3 0.9300 .
C3 C4 1.388(4) .
C3 C2 1.372(4) .
C4 H4 0.9300 .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.528(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C10 1.506(4) .
C16 H16 0.9300 .
C16 C17 1.362(4) .
C2 H2 0.9300 .
C17 H17 0.9300 .
C17 C18 1.384(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C19 H19 0.9300 .
C19 C18 1.379(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C18 H18 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
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
Zn2 O5 C23 C29 -65.1(2) . . . .
Zn2 O5 C23 C24 114.8(2) . . . .
Zn2 O3 C21 O2 -6.7(4) . . . .
Zn2 O3 C21 C22 173.8(3) . . . .
Zn2 O4 C20 C15 1.0(4) . . . .
Zn2 O4 C20 C19 -179.48(19) . . . .
Zn2 N4 C14 C15 -2.9(4) . . . .
Zn2 N4 C13 C12 -41.6(2) . . . .
Zn2 N3 C28 N2 78.82(16) . . . .
Zn2 N3 C28 C29 -43.3(2) . . . .
Zn2 N3 C12 C13 -41.2(2) . . . .
Zn2 N3 C11 C10 -95.8(2) . . . .
Zn1 O5 C23 C29 65.1(2) . . . .
Zn1 O5 C23 C24 -114.99(19) . . . .
Zn1 O1 C6 C1 9.7(3) . . . .
Zn1 O1 C6 C5 -172.03(16) . . . .
Zn1 O2 C21 O3 8.7(4) . . . .
Zn1 O2 C21 C22 -171.8(3) . . . .
Zn1 N2 C28 N3 -78.21(17) . . . .
Zn1 N2 C28 C29 43.8(2) . . . .
Zn1 N2 C10 C11 95.85(19) . . . .
Zn1 N2 C9 C8 43.2(2) . . . .
Zn1 N1 C7 C1 0.0(4) . . . .
Zn1 N1 C8 C9 37.6(3) . . . .
O5 C23 C29 C28 -0.8(3) . . . .
O5 C23 C29 C27 -179.8(2) . . . .
O5 C23 C24 C25 179.3(2) . . . .
O1 C6 C1 C7 -2.8(4) . . . .
O1 C6 C1 C2 177.1(2) . . . .
O1 C6 C5 C4 -178.8(2) . . . .
O4 C20 C19 C18 178.4(3) . . . .
N3 C12 C13 N4 56.7(3) . . . .
N3 C11 C10 N2 -0.4(2) . . . .
N1 C8 C9 N2 -55.5(3) . . . .
C23 C29 C28 N3 57.9(3) . . . .
C23 C29 C28 N2 -57.3(3) . . . .
C23 C29 C27 C26 0.0(4) . . . .
C23 C24 C25 C26 1.1(4) . . . .
C29 C23 C24 C25 -0.8(4) . . . .
C29 C27 C26 C25 0.2(5) . . . .
C28 N3 C12 C13 -162.85(18) . . . .
C28 N3 C11 C10 27.8(2) . . . .
C28 N2 C10 C11 -27.1(2) . . . .
C28 N2 C9 C8 165.06(19) . . . .
C28 C29 C27 C26 -179.0(3) . . . .
C6 C1 C7 N1 -2.3(4) . . . .
C6 C1 C2 C3 2.1(4) . . . .
C6 C5 C4 C3 1.3(4) . . . .
C24 C23 C29 C28 179.3(2) . . . .
C24 C23 C29 C27 0.3(3) . . . .
C15 C20 C19 C18 -2.1(4) . . . .
C15 C16 C17 C18 -0.7(4) . . . .
C1 C6 C5 C4 -0.3(3) . . . .
C20 C15 C14 N4 -1.3(4) . . . .
C20 C15 C16 C17 -0.4(4) . . . .
C20 C19 C18 C17 1.0(5) . . . .
C12 N3 C28 N2 -166.91(16) . . . .
C12 N3 C28 C29 71.0(2) . . . .
C12 N3 C11 C10 148.9(2) . . . .
C27 C29 C28 N3 -123.0(2) . . . .
C27 C29 C28 N2 121.7(2) . . . .
C27 C26 C25 C24 -0.8(5) . . . .
C14 N4 C13 C12 135.1(2) . . . .
C14 C15 C20 O4 2.4(4) . . . .
C14 C15 C20 C19 -177.1(2) . . . .
C14 C15 C16 C17 178.5(2) . . . .
C5 C6 C1 C7 178.8(2) . . . .
C5 C6 C1 C2 -1.3(3) . . . .
C13 N4 C14 C15 -179.2(2) . . . .
C4 C3 C2 C1 -1.1(4) . . . .
C7 N1 C8 C9 -143.0(2) . . . .
C7 C1 C2 C3 -178.0(2) . . . .
C8 N1 C7 C1 -179.3(2) . . . .
C11 N3 C28 N2 -44.89(19) . . . .
C11 N3 C28 C29 -166.97(17) . . . .
C11 N3 C12 C13 81.3(2) . . . .
C16 C15 C20 O4 -178.7(2) . . . .
C16 C15 C20 C19 1.8(3) . . . .
C16 C15 C14 N4 179.7(2) . . . .
C16 C17 C18 C19 0.4(4) . . . .
C2 C1 C7 N1 177.8(2) . . . .
C2 C3 C4 C5 -0.5(4) . . . .
C10 N2 C28 N3 44.5(2) . . . .
C10 N2 C28 C29 166.52(19) . . . .
C10 N2 C9 C8 -79.1(3) . . . .
C9 N2 C28 N3 166.73(17) . . . .
C9 N2 C28 C29 -71.3(2) . . . .
C9 N2 C10 C11 -148.3(2) . . . .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.296 -0.422 0.000 449.7 4.4
2 0.340 0.248 0.437 20.6 2.6
3 0.660 0.752 0.563 20.6 2.2
