#------------------------------------------------------------------------------
#$Date: 2024-12-06 19:47:02 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/94/7249474.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_7249474
loop_
_publ_author_name
'Gak Simić, Kristina'
'Đorđević, Ivana'
'Mašulović, Aleksandra'
'Radovanović, Lidija'
'Jeannin, Olivier'
'Camerel, Franck'
'Trišović, Nemanja'
_publ_section_title
;
 Self-assembly properties of zinc(ii) complexes with azo ligands grafted
 with dodecyl chains: towards supramolecular materials driven by
 coordination and hydrophobic effect
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              6448
_journal_page_last               6464
_journal_paper_doi               10.1039/D4CE00983E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C58 H84 N6 O14 Zn3'
_chemical_formula_sum            'C58 H84 N6 O14 Zn3'
_chemical_formula_weight         1285.48
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2024-07-11T10:45:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-07-24 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                87.605(4)
_cell_angle_beta                 87.231(4)
_cell_angle_gamma                86.746(4)
_cell_formula_units_Z            1
_cell_length_a                   9.8122(12)
_cell_length_b                   10.5321(13)
_cell_length_c                   14.9799(17)
_cell_measurement_reflns_used    6648
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.33
_cell_measurement_wavelength     0.71073
_cell_volume                     1542.6(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.04196
_diffrn_orient_matrix_UB_12      -0.080705
_diffrn_orient_matrix_UB_13      -0.024635
_diffrn_orient_matrix_UB_21      -0.092673
_diffrn_orient_matrix_UB_22      -0.034612
_diffrn_orient_matrix_UB_23      -0.001274
_diffrn_orient_matrix_UB_31      -0.009664
_diffrn_orient_matrix_UB_32      0.036698
_diffrn_orient_matrix_UB_33      -0.06217
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23386
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_min         1.938
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0378P)²+0.3495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0
_reflns_number_gt                5577
_reflns_number_total             7060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00983e2.cif
_cod_data_source_block           C1ZnOac_150K_24oct23_archive
_cod_depositor_comments
'Adding full bibliography for 7249474--7249475.cif.'
_cod_database_code               7249474
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_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
C1 C -0.3680(2) 0.9550(2) 0.84457(14) 0.0219(4) Uani 1 1 d . . . . .
C2 C -0.4663(2) 1.0492(2) 0.82335(16) 0.0304(5) Uani 1 1 d . . . . .
H2 H -0.444857 1.117517 0.782604 0.036 Uiso 1 1 calc R U . . .
C3 C -0.5952(2) 1.0425(2) 0.86196(16) 0.0332(6) Uani 1 1 d . . . . .
H3 H -0.664184 1.106595 0.848874 0.04 Uiso 1 1 calc R U . . .
C4 C -0.6233(2) 0.9416(2) 0.92006(16) 0.0288(5) Uani 1 1 d . . . . .
H4 H -0.712589 0.933522 0.946326 0.035 Uiso 1 1 calc R U . . .
C5 C -0.5186(2) 0.8517(2) 0.93958(15) 0.0242(5) Uani 1 1 d . . . . .
H5 H -0.537274 0.783167 0.980779 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0224(2) 0.8847(2) 0.77771(14) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.0123(3) 0.9890(2) 0.72246(16) 0.0332(6) Uani 1 1 d . . . . .
H7 H -0.052699 1.057984 0.712998 0.04 Uiso 1 1 calc R U . . .
C8 C 0.1397(3) 0.9915(2) 0.68208(17) 0.0359(6) Uani 1 1 d . . . . .
H8 H 0.163442 1.062835 0.644862 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2355(2) 0.8901(2) 0.69495(14) 0.0254(5) Uani 1 1 d . . . . .
C10 C 0.2016(2) 0.7856(2) 0.74893(14) 0.0247(5) Uani 1 1 d . . . . .
H10 H 0.266223 0.715966 0.757316 0.03 Uiso 1 1 calc R U . . .
C11 C 0.0728(2) 0.7834(2) 0.79050(14) 0.0230(4) Uani 1 1 d . . . . .
H11 H 0.049142 0.712246 0.828012 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4654(2) 0.8080(2) 0.66259(15) 0.0272(5) Uani 1 1 d . . . . .
H12A H 0.438017 0.726171 0.640766 0.033 Uiso 1 1 calc R U . . .
H12B H 0.486351 0.79583 0.726462 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5881(2) 0.8537(2) 0.60826(15) 0.0289(5) Uani 1 1 d . . . . .
H13A H 0.614037 0.934925 0.631936 0.035 Uiso 1 1 calc R U . . .
H13B H 0.562471 0.870966 0.54562 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7110(2) 0.7596(2) 0.60916(15) 0.0268(5) Uani 1 1 d . . . . .
H14A H 0.685231 0.677324 0.587238 0.032 Uiso 1 1 calc R U . . .
H14B H 0.740051 0.744958 0.671299 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8291(2) 0.8085(2) 0.55078(16) 0.0315(5) Uani 1 1 d . . . . .
H15A H 0.798802 0.822311 0.488883 0.038 Uiso 1 1 calc R U . . .
H15B H 0.851754 0.892066 0.572202 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9574(2) 0.7220(2) 0.54879(15) 0.0286(5) Uani 1 1 d . . . . .
H16A H 0.935619 0.638198 0.527333 0.034 Uiso 1 1 calc R U . . .
H16B H 0.989108 0.708674 0.610388 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0724(2) 0.7750(2) 0.48885(16) 0.0304(5) Uani 1 1 d . . . . .
H17A H 1.041254 0.786374 0.427002 0.037 Uiso 1 1 calc R U . . .
H17B H 1.09228 0.859885 0.509381 0.037 Uiso 1 1 calc R U . . .
C18 C 1.2028(2) 0.6908(2) 0.48802(15) 0.0271(5) Uani 1 1 d . . . . .
H18A H 1.183007 0.606557 0.466435 0.033 Uiso 1 1 calc R U . . .
H18B H 1.232516 0.677963 0.550136 0.033 Uiso 1 1 calc R U . . .
C19 C 1.3198(2) 0.7432(2) 0.43014(16) 0.0276(5) Uani 1 1 d . . . . .
H19A H 1.345614 0.823796 0.454714 0.033 Uiso 1 1 calc R U . . .
H19B H 1.288401 0.76258 0.369005 0.033 Uiso 1 1 calc R U . . .
C20 C 1.4451(2) 0.6513(2) 0.42491(15) 0.0275(5) Uani 1 1 d . . . . .
H20A H 1.481281 0.638979 0.485411 0.033 Uiso 1 1 calc R U . . .
H20B H 1.41643 0.567843 0.406881 0.033 Uiso 1 1 calc R U . . .
C21 C 1.5598(2) 0.6931(2) 0.36047(16) 0.0301(5) Uani 1 1 d . . . . .
H21A H 1.524606 0.704924 0.29969 0.036 Uiso 1 1 calc R U . . .
H21B H 1.589456 0.776316 0.378313 0.036 Uiso 1 1 calc R U . . .
C22 C 1.6823(3) 0.5988(3) 0.35764(18) 0.0389(6) Uani 1 1 d . . . . .
H22A H 1.719016 0.589232 0.418088 0.047 Uiso 1 1 calc R U . . .
H22B H 1.651705 0.514911 0.341984 0.047 Uiso 1 1 calc R U . . .
C23 C 1.7960(3) 0.6366(3) 0.2915(2) 0.0607(9) Uani 1 1 d . . . . .
H23A H 1.758634 0.655313 0.23258 0.091 Uiso 1 1 calc R U . . .
H23B H 1.865863 0.566579 0.287343 0.091 Uiso 1 1 calc R U . . .
H23C H 1.837032 0.712426 0.311768 0.091 Uiso 1 1 calc R U . . .
C24 C -0.3108(2) 0.5346(2) 1.06465(13) 0.0202(4) Uani 1 1 d . . . . .
C25 C -0.4217(2) 0.4776(2) 1.12469(16) 0.0312(5) Uani 1 1 d . . . . .
H25A H -0.399919 0.386358 1.134831 0.047 Uiso 1 1 calc R U . . .
H25B H -0.509429 0.490169 1.096068 0.047 Uiso 1 1 calc R U . . .
H25C H -0.427609 0.519461 1.182078 0.047 Uiso 1 1 calc R U . . .
C26 C -0.0365(2) 0.79804(19) 1.02656(14) 0.0206(4) Uani 1 1 d . . . . .
C27 C 0.0902(3) 0.8136(2) 1.07521(17) 0.0340(6) Uani 1 1 d . . . . .
H27A H 0.118503 0.901048 1.06559 0.051 Uiso 1 1 calc R U . . .
H27B H 0.16308 0.754182 1.052719 0.051 Uiso 1 1 calc R U . . .
H27C H 0.072196 0.795795 1.139305 0.051 Uiso 1 1 calc R U . . .
C28 C -0.1566(2) 0.5095(2) 0.82424(14) 0.0215(4) Uani 1 1 d . . . . .
C29 C -0.1839(3) 0.4314(3) 0.74530(17) 0.0401(6) Uani 1 1 d . . . . .
H29A H -0.11302 0.362461 0.739498 0.06 Uiso 1 1 calc R U . . .
H29B H -0.182657 0.48591 0.690634 0.06 Uiso 1 1 calc R U . . .
H29C H -0.273525 0.39527 0.754561 0.06 Uiso 1 1 calc R U . . .
N1 N -0.39264(17) 0.85842(16) 0.90241(11) 0.0197(4) Uani 1 1 d . . . . .
N2 N -0.23737(19) 0.96494(17) 0.80073(12) 0.0233(4) Uani 1 1 d . . . . .
N3 N -0.15233(18) 0.87571(16) 0.82170(11) 0.0201(4) Uani 1 1 d . . . . .
O1 O -0.34049(16) 0.64453(14) 1.03157(10) 0.0273(3) Uani 1 1 d . . . . .
O2 O -0.20112(15) 0.47100(14) 1.05206(10) 0.0242(3) Uani 1 1 d . . . . .
O3 O -0.13115(17) 0.88026(14) 1.02610(11) 0.0317(4) Uani 1 1 d . . . . .
O4 O -0.04570(14) 0.69573(13) 0.98272(9) 0.0188(3) Uani 1 1 d . . . . .
O5 O -0.23993(15) 0.60384(14) 0.83645(10) 0.0257(3) Uani 1 1 d . . . . .
O6 O -0.05732(15) 0.47685(14) 0.86972(9) 0.0227(3) Uani 1 1 d . . . . .
O7 O 0.35849(16) 0.90493(16) 0.65136(11) 0.0325(4) Uani 1 1 d . . . . .
Zn1 Zn -0.23180(2) 0.72825(2) 0.93136(2) 0.01965(7) Uani 1 1 d . . . . .
Zn2 Zn 0 0.5 1 0.01627(8) Uani 1 2 d S . P . .
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 0 '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 0.006 '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
N1 C1 C2 122.7(2) . . ?
N1 C1 N2 120.78(18) . . ?
C2 C1 N2 116.5(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C11 C6 C7 119.8(2) . . ?
C11 C6 N3 117.38(19) . . ?
C7 C6 N3 122.83(19) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
O7 C9 C10 125.3(2) . . ?
O7 C9 C8 114.6(2) . . ?
C10 C9 C8 120.1(2) . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
O7 C12 C13 106.10(18) . . ?
O7 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O7 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C14 113.6(2) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 111.2(2) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108 . . ?
C16 C15 C14 115.1(2) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 113.0(2) . . ?
C15 C16 H16A 109 . . ?
C17 C16 H16A 109 . . ?
C15 C16 H16B 109 . . ?
C17 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 113.5(2) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 114.4(2) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 112.87(19) . . ?
C18 C19 H19A 109 . . ?
C20 C19 H19A 109 . . ?
C18 C19 H19B 109 . . ?
C20 C19 H19B 109 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 115.04(19) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C20 113.1(2) . . ?
C22 C21 H21A 109 . . ?
C20 C21 H21A 109 . . ?
C22 C21 H21B 109 . . ?
C20 C21 H21B 109 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.0(2) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 O1 126.3(2) . . ?
O2 C24 C25 118.48(19) . . ?
O1 C24 C25 115.23(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 O4 119.50(19) . . ?
O3 C26 C27 121.90(19) . . ?
O4 C26 C27 118.60(19) . . ?
O3 C26 Zn1 69.73(12) . . ?
O4 C26 Zn1 49.77(10) . . ?
C27 C26 Zn1 168.35(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 O5 126.65(19) . . ?
O6 C28 C29 118.48(19) . . ?
O5 C28 C29 114.87(19) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 N1 C1 118.20(18) . . ?
C5 N1 Zn1 123.64(15) . . ?
C1 N1 Zn1 118.15(14) . . ?
N3 N2 C1 113.78(18) . . ?
N2 N3 C6 114.00(18) . . ?
N2 N3 Zn1 115.23(14) . . ?
C6 N3 Zn1 130.70(13) . . ?
C24 O1 Zn1 123.95(14) . . ?
C24 O2 Zn2 138.26(14) . . ?
C26 O3 Zn1 82.23(12) . . ?
C26 O4 Zn1 100.96(12) . . ?
C26 O4 Zn2 138.32(13) . . ?
Zn1 O4 Zn2 110.35(6) . . ?
C28 O5 Zn1 125.51(14) . . ?
C28 O6 Zn2 136.81(14) . . ?
C9 O7 C12 118.95(18) . . ?
O5 Zn1 O1 101.24(7) . . ?
O5 Zn1 O4 105.58(6) . . ?
O1 Zn1 O4 97.35(6) . . ?
O5 Zn1 N1 102.48(6) . . ?
O1 Zn1 N1 92.35(7) . . ?
O4 Zn1 N1 147.79(6) . . ?
O5 Zn1 N3 88.48(6) . . ?
O1 Zn1 N3 163.09(6) . . ?
O4 Zn1 N3 93.24(6) . . ?
N1 Zn1 N3 71.89(7) . . ?
O5 Zn1 O3 158.04(6) . . ?
O1 Zn1 O3 95.05(6) . . ?
O4 Zn1 O3 57.31(5) . . ?
N1 Zn1 O3 91.37(6) . . ?
N3 Zn1 O3 79.63(6) . . ?
O5 Zn1 C26 133.56(6) . . ?
O1 Zn1 C26 96.98(7) . . ?
O4 Zn1 C26 29.27(6) . . ?
N1 Zn1 C26 119.12(6) . . ?
N3 Zn1 C26 85.88(6) . . ?
O3 Zn1 C26 28.04(6) . . ?
O6 Zn2 O6 180 2_567 . ?
O6 Zn2 O4 91.04(5) 2_567 . ?
O6 Zn2 O4 88.96(5) . . ?
O6 Zn2 O4 88.97(5) 2_567 2_567 ?
O6 Zn2 O4 91.04(5) . 2_567 ?
O4 Zn2 O4 180.00(7) . 2_567 ?
O6 Zn2 O2 91.54(6) 2_567 2_567 ?
O6 Zn2 O2 88.46(6) . 2_567 ?
O4 Zn2 O2 88.82(6) . 2_567 ?
O4 Zn2 O2 91.18(5) 2_567 2_567 ?
O6 Zn2 O2 88.46(6) 2_567 . ?
O6 Zn2 O2 91.54(6) . . ?
O4 Zn2 O2 91.18(6) . . ?
O4 Zn2 O2 88.82(6) 2_567 . ?
O2 Zn2 O2 180.00(8) 2_567 . ?
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
C1 N1 1.333(3) . ?
C1 C2 1.383(3) . ?
C1 N2 1.419(3) . ?
C2 C3 1.369(3) . ?
C2 H2 0.95 . ?
C3 C4 1.377(4) . ?
C3 H3 0.95 . ?
C4 C5 1.390(3) . ?
C4 H4 0.95 . ?
C5 N1 1.335(3) . ?
C5 H5 0.95 . ?
C6 C11 1.391(3) . ?
C6 C7 1.395(3) . ?
C6 N3 1.413(3) . ?
C7 C8 1.364(3) . ?
C7 H7 0.95 . ?
C8 C9 1.395(3) . ?
C8 H8 0.95 . ?
C9 O7 1.358(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
C12 O7 1.432(3) . ?
C12 C13 1.511(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.517(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.511(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.524(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.519(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.522(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.519(3) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.514(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.515(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 O2 1.245(2) . ?
C24 O1 1.265(3) . ?
C24 C25 1.513(3) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O3 1.233(2) . ?
C26 O4 1.295(2) . ?
C26 C27 1.491(3) . ?
C26 Zn1 2.600(2) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 O6 1.240(3) . ?
C28 O5 1.263(2) . ?
C28 C29 1.511(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
N1 Zn1 2.0807(17) . ?
N2 N3 1.261(2) . ?
N3 Zn1 2.3492(18) . ?
O1 Zn1 2.0025(16) . ?
O2 Zn2 2.1203(15) . ?
O3 Zn1 2.4612(16) . ?
O4 Zn1 2.0215(14) . ?
O4 Zn2 2.0927(13) . ?
O5 Zn1 1.9806(14) . ?
O6 Zn2 2.0847(14) . ?
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
N1 C1 C2 C3 -1.1(3) . . . . ?
N2 C1 C2 C3 178.3(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 N1 -1.5(3) . . . . ?
C11 C6 C7 C8 -0.7(4) . . . . ?
N3 C6 C7 C8 179.9(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 O7 -179.7(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
O7 C9 C10 C11 179.1(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C7 C6 C11 C10 0.1(3) . . . . ?
N3 C6 C11 C10 179.56(19) . . . . ?
O7 C12 C13 C14 -177.64(18) . . . . ?
C12 C13 C14 C15 177.86(19) . . . . ?
C13 C14 C15 C16 178.93(19) . . . . ?
C14 C15 C16 C17 179.7(2) . . . . ?
C15 C16 C17 C18 178.6(2) . . . . ?
C16 C17 C18 C19 -178.82(19) . . . . ?
C17 C18 C19 C20 -175.30(19) . . . . ?
C18 C19 C20 C21 174.08(19) . . . . ?
C19 C20 C21 C22 179.9(2) . . . . ?
C20 C21 C22 C23 178.1(2) . . . . ?
C4 C5 N1 C1 -0.1(3) . . . . ?
C4 C5 N1 Zn1 178.77(15) . . . . ?
C2 C1 N1 C5 1.5(3) . . . . ?
N2 C1 N1 C5 -177.94(18) . . . . ?
C2 C1 N1 Zn1 -177.50(17) . . . . ?
N2 C1 N1 Zn1 3.1(3) . . . . ?
N1 C1 N2 N3 0.3(3) . . . . ?
C2 C1 N2 N3 -179.12(19) . . . . ?
C1 N2 N3 C6 179.55(17) . . . . ?
C1 N2 N3 Zn1 -3.1(2) . . . . ?
C11 C6 N3 N2 -173.77(18) . . . . ?
C7 C6 N3 N2 5.6(3) . . . . ?
C11 C6 N3 Zn1 9.4(3) . . . . ?
C7 C6 N3 Zn1 -171.19(17) . . . . ?
O2 C24 O1 Zn1 12.9(3) . . . . ?
C25 C24 O1 Zn1 -166.89(14) . . . . ?
O1 C24 O2 Zn2 14.4(3) . . . . ?
C25 C24 O2 Zn2 -165.86(15) . . . . ?
O4 C26 O3 Zn1 0.22(18) . . . . ?
C27 C26 O3 Zn1 179.3(2) . . . . ?
O3 C26 O4 Zn1 -0.3(2) . . . . ?
C27 C26 O4 Zn1 -179.34(17) . . . . ?
O3 C26 O4 Zn2 -138.87(18) . . . . ?
C27 C26 O4 Zn2 42.1(3) . . . . ?
Zn1 C26 O4 Zn2 -138.6(2) . . . . ?
O6 C28 O5 Zn1 1.3(3) . . . . ?
C29 C28 O5 Zn1 -178.38(16) . . . . ?
O5 C28 O6 Zn2 24.4(4) . . . . ?
C29 C28 O6 Zn2 -155.90(18) . . . . ?
C10 C9 O7 C12 -1.9(3) . . . . ?
C8 C9 O7 C12 178.0(2) . . . . ?
C13 C12 O7 C9 -178.53(19) . . . . ?
