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#$Date: 2024-08-05 21:44:21 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293812 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/65/7716586.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_7716586
loop_
_publ_author_name
'Massoud, Salah S.'
'Mautner, Franz A.'
'Louka, Febee R.'
'Salem, Nahed M. H.'
'Fischer, Roland C.'
'Torvisco, Ana'
'Vančo, Ján'
'Belza, Jan'
'Dvořák, Zdeněk'
'Trávníček, Zdeněk'
_publ_section_title
;
 Structurally diverse zinc(II) complexes containing tripodal tetradentate
 phenoxido-amines with promising antiproliferative effects.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12261
_journal_page_last               12280
_journal_paper_doi               10.1039/d4dt00942h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C30 H46 N2 O2 Zn'
_chemical_formula_sum            'C30 H46 N2 O2 Zn'
_chemical_formula_weight         532.06
_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     iterative
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-23 deposited with the CCDC.	2024-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.1100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3438(3)
_cell_length_b                   21.4161(7)
_cell_length_c                   14.6664(4)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.14
_cell_measurement_theta_min      2.32
_cell_volume                     2804.97(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0589
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            245703
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.223
_diffrn_reflns_theta_min         2.316
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         10725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0377P)²+1.4795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8992
_reflns_number_total             10725
_reflns_threshold_expression     'I > 2σ(I)'
_publcif_datablock.id            {df94544e-5d3a-485a-83dd-180cb7a9fb8e}
_cod_data_source_file            d4dt00942h2.cif
_cod_data_source_block           AT1243_0m_a
_cod_depositor_comments
'Adding full bibliography for 7716581--7716586.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7716586
_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   0.899
_shelx_estimated_absorpt_t_max   0.931
_publcif_funding_html
;
;
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 0.52770(2) 0.74928(2) 0.29238(2) 0.00993(3) Uani 1 1 d . . . . .
O1 O 0.42638(8) 0.79611(3) 0.18326(5) 0.01253(13) Uani 1 1 d . . . . .
O2 O 0.63669(8) 0.67488(3) 0.29211(5) 0.01377(13) Uani 1 1 d . . . . .
N1 N 0.35175(9) 0.71475(4) 0.33361(6) 0.01111(14) Uani 1 1 d . . . . .
N2 N 0.59765(9) 0.79732(4) 0.42257(6) 0.01221(14) Uani 1 1 d . . . . .
C1 C 0.55715(11) 0.62293(4) 0.26093(7) 0.01180(16) Uani 1 1 d . . . . .
C2 C 0.60369(11) 0.57995(4) 0.20134(7) 0.01274(16) Uani 1 1 d . . . . .
C3 C 0.51672(12) 0.52654(5) 0.17043(7) 0.01518(17) Uani 1 1 d . . . . .
H3 H 0.548082 0.497826 0.130787 0.018 Uiso 1 1 calc R U . . .
C4 C 0.38648(12) 0.51321(5) 0.19470(7) 0.01549(17) Uani 1 1 d . . . . .
C5 C 0.34414(11) 0.55508(5) 0.25448(7) 0.01433(17) Uani 1 1 d . . . . .
H5 H 0.256256 0.546969 0.272530 0.017 Uiso 1 1 calc R U . . .
C6 C 0.42741(11) 0.60869(4) 0.28860(7) 0.01220(16) Uani 1 1 d . . . . .
C7 C 0.29485(14) 0.45570(5) 0.15715(8) 0.0209(2) Uani 1 1 d . . . . .
H7A H 0.267870 0.434971 0.209353 0.031 Uiso 1 1 calc R U . . .
H7B H 0.353598 0.427028 0.130305 0.031 Uiso 1 1 calc R U . . .
H7C H 0.203556 0.467732 0.107386 0.031 Uiso 1 1 calc R U . . .
C8 C 0.74441(12) 0.59259(5) 0.17053(7) 0.01515(17) Uani 1 1 d . . . . .
C9 C 0.71713(15) 0.64990(6) 0.10449(10) 0.0258(2) Uani 1 1 d . . . . .
H9A H 0.808488 0.659482 0.087346 0.039 Uiso 1 1 calc R U . . .
H9B H 0.690097 0.685763 0.137522 0.039 Uiso 1 1 calc R U . . .
H9C H 0.635413 0.640976 0.046521 0.039 Uiso 1 1 calc R U . . .
C10 C 0.78315(14) 0.53707(6) 0.11591(9) 0.0232(2) Uani 1 1 d . . . . .
H10A H 0.874241 0.546516 0.098374 0.035 Uiso 1 1 calc R U . . .
H10B H 0.700240 0.529441 0.058038 0.035 Uiso 1 1 calc R U . . .
H10C H 0.799695 0.499806 0.156469 0.035 Uiso 1 1 calc R U . . .
C11 C 0.88222(12) 0.60411(5) 0.25731(8) 0.01912(19) Uani 1 1 d . . . . .
H11A H 0.971705 0.608110 0.235845 0.029 Uiso 1 1 calc R U . . .
H11B H 0.894819 0.568923 0.301685 0.029 Uiso 1 1 calc R U . . .
H11C H 0.867773 0.642636 0.289575 0.029 Uiso 1 1 calc R U . . .
C12 C 0.38414(11) 0.64818(5) 0.36162(7) 0.01324(16) Uani 1 1 d . . . . .
H12A H 0.294368 0.629623 0.373665 0.016 Uiso 1 1 calc R U . . .
H12B H 0.466441 0.646699 0.422216 0.016 Uiso 1 1 calc R U . . .
C13 C 0.21579(11) 0.72017(5) 0.25086(7) 0.01283(16) Uani 1 1 d . . . . .
H13A H 0.128483 0.706594 0.271064 0.015 Uiso 1 1 calc R U . . .
H13B H 0.225463 0.690940 0.200719 0.015 Uiso 1 1 calc R U . . .
C14 C 0.18378(10) 0.78476(4) 0.20751(7) 0.01111(15) Uani 1 1 d . . . . .
C15 C 0.03989(11) 0.80841(5) 0.19438(7) 0.01334(16) Uani 1 1 d . . . . .
H15 H -0.027145 0.786272 0.220338 0.016 Uiso 1 1 calc R U . . .
C16 C -0.00806(11) 0.86330(5) 0.14452(7) 0.01441(17) Uani 1 1 d . . . . .
C17 C 0.09348(11) 0.89448(5) 0.10721(7) 0.01342(16) Uani 1 1 d . . . . .
H17 H 0.061323 0.931673 0.071814 0.016 Uiso 1 1 calc R U . . .
C18 C 0.23980(11) 0.87393(4) 0.11910(7) 0.01132(15) Uani 1 1 d . . . . .
C19 C 0.28785(10) 0.81762(4) 0.17166(6) 0.01026(15) Uani 1 1 d . . . . .
C20 C -0.16228(13) 0.88918(6) 0.13266(9) 0.0231(2) Uani 1 1 d . . . . .
H20A H -0.209325 0.899881 0.065535 0.035 Uiso 1 1 calc R U . . .
H20B H -0.154731 0.926713 0.172029 0.035 Uiso 1 1 calc R U . . .
H20C H -0.223176 0.857796 0.152708 0.035 Uiso 1 1 calc R U . . .
C21 C 0.34732(11) 0.91212(4) 0.07928(7) 0.01296(16) Uani 1 1 d . . . . .
C22 C 0.27100(13) 0.96952(5) 0.02264(9) 0.0203(2) Uani 1 1 d . . . . .
H22A H 0.343616 0.992515 -0.000934 0.030 Uiso 1 1 calc R U . . .
H22B H 0.233379 0.996712 0.064213 0.030 Uiso 1 1 calc R U . . .
H22C H 0.187336 0.955957 -0.031472 0.030 Uiso 1 1 calc R U . . .
C23 C 0.40969(12) 0.87315(5) 0.01145(7) 0.01608(18) Uani 1 1 d . . . . .
H23A H 0.482197 0.898136 -0.009374 0.024 Uiso 1 1 calc R U . . .
H23B H 0.327411 0.860696 -0.044274 0.024 Uiso 1 1 calc R U . . .
H23C H 0.459205 0.835781 0.044794 0.024 Uiso 1 1 calc R U . . .
C24 C 0.47830(12) 0.93560(5) 0.16287(7) 0.01621(18) Uani 1 1 d . . . . .
H24A H 0.545188 0.961376 0.138137 0.024 Uiso 1 1 calc R U . . .
H24B H 0.533956 0.899803 0.197477 0.024 Uiso 1 1 calc R U . . .
H24C H 0.439122 0.960556 0.206199 0.024 Uiso 1 1 calc R U . . .
C25 C 0.56464(12) 0.86548(5) 0.40938(7) 0.01625(18) Uani 1 1 d . . . . .
H25A H 0.455172 0.870834 0.381638 0.020 Uiso 1 1 calc R U . . .
H25B H 0.612863 0.881766 0.362483 0.020 Uiso 1 1 calc R U . . .
C26 C 0.61604(16) 0.90503(5) 0.49963(9) 0.0238(2) Uani 1 1 d . . . . .
H26A H 0.577924 0.947679 0.485608 0.036 Uiso 1 1 calc R U . . .
H26B H 0.725719 0.905854 0.522128 0.036 Uiso 1 1 calc R U . . .
H26C H 0.577516 0.886965 0.549142 0.036 Uiso 1 1 calc R U . . .
C27 C 0.75985(12) 0.78472(5) 0.46841(8) 0.01810(19) Uani 1 1 d . . . . .
H27A H 0.774007 0.739646 0.483327 0.022 Uiso 1 1 calc R U . . .
H27B H 0.793761 0.808077 0.529230 0.022 Uiso 1 1 calc R U . . .
C28 C 0.85503(14) 0.80338(7) 0.40519(10) 0.0295(3) Uani 1 1 d . . . . .
H28A H 0.957532 0.788194 0.433182 0.044 Uiso 1 1 calc R U . . .
H28B H 0.856012 0.848983 0.399808 0.044 Uiso 1 1 calc R U . . .
H28C H 0.813092 0.785049 0.341686 0.044 Uiso 1 1 calc R U . . .
C29 C 0.50605(12) 0.76739(5) 0.47851(7) 0.01391(16) Uani 1 1 d . . . . .
H29A H 0.501570 0.795517 0.531173 0.017 Uiso 1 1 calc R U . . .
H29B H 0.554851 0.728060 0.507024 0.017 Uiso 1 1 calc R U . . .
C30 C 0.34669(12) 0.75324(5) 0.41607(7) 0.01329(16) Uani 1 1 d . . . . .
H30A H 0.291366 0.730693 0.454053 0.016 Uiso 1 1 calc R U . . .
H30B H 0.293300 0.792804 0.393353 0.016 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 O2 125.53(3) . . ?
O1 Zn1 N1 101.30(3) . . ?
O2 Zn1 N1 100.13(3) . . ?
O1 Zn1 N2 117.06(3) . . ?
O2 Zn1 N2 113.04(3) . . ?
N1 Zn1 N2 88.31(3) . . ?
C19 O1 Zn1 121.04(6) . . ?
C1 O2 Zn1 117.04(6) . . ?
C30 N1 C13 113.65(8) . . ?
C30 N1 C12 111.19(8) . . ?
C13 N1 C12 110.89(8) . . ?
C30 N1 Zn1 105.20(6) . . ?
C13 N1 Zn1 107.40(6) . . ?
C12 N1 Zn1 108.12(6) . . ?
C27 N2 C25 112.30(8) . . ?
C27 N2 C29 110.21(8) . . ?
C25 N2 C29 111.16(8) . . ?
C27 N2 Zn1 108.96(6) . . ?
C25 N2 Zn1 111.38(6) . . ?
C29 N2 Zn1 102.37(6) . . ?
O2 C1 C6 120.97(9) . . ?
O2 C1 C2 120.48(9) . . ?
C6 C1 C2 118.52(9) . . ?
C3 C2 C1 118.34(9) . . ?
C3 C2 C8 121.00(9) . . ?
C1 C2 C8 120.66(9) . . ?
C4 C3 C2 123.52(10) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C5 C4 C3 117.41(9) . . ?
C5 C4 C7 121.37(10) . . ?
C3 C4 C7 121.22(10) . . ?
C4 C5 C6 121.67(10) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 120.49(9) . . ?
C5 C6 C12 118.56(9) . . ?
C1 C6 C12 120.76(8) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C10 111.77(9) . . ?
C2 C8 C9 109.18(9) . . ?
C10 C8 C9 108.09(9) . . ?
C2 C8 C11 111.42(9) . . ?
C10 C8 C11 106.67(9) . . ?
C9 C8 C11 109.62(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C6 114.55(8) . . ?
N1 C12 H12A 108.6 . . ?
C6 C12 H12A 108.6 . . ?
N1 C12 H12B 108.6 . . ?
C6 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N1 C13 C14 115.55(8) . . ?
N1 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N1 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C19 120.37(9) . . ?
C15 C14 C13 116.90(8) . . ?
C19 C14 C13 122.38(8) . . ?
C16 C15 C14 121.92(9) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 117.40(9) . . ?
C15 C16 C20 121.51(10) . . ?
C17 C16 C20 121.08(9) . . ?
C16 C17 C18 123.58(9) . . ?
C16 C17 H17 118.2 . . ?
C18 C17 H17 118.2 . . ?
C17 C18 C19 118.23(9) . . ?
C17 C18 C21 120.64(8) . . ?
C19 C18 C21 121.10(8) . . ?
O1 C19 C14 121.66(8) . . ?
O1 C19 C18 119.84(8) . . ?
C14 C19 C18 118.46(8) . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C18 112.32(8) . . ?
C22 C21 C23 106.76(8) . . ?
C18 C21 C23 111.78(8) . . ?
C22 C21 C24 107.63(8) . . ?
C18 C21 C24 109.05(8) . . ?
C23 C21 C24 109.17(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 115.49(9) . . ?
N2 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N2 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
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 . . ?
N2 C27 C28 112.22(9) . . ?
N2 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
N2 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 111.72(8) . . ?
N2 C29 H29A 109.3 . . ?
C30 C29 H29A 109.3 . . ?
N2 C29 H29B 109.3 . . ?
C30 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
N1 C30 C29 109.92(8) . . ?
N1 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
N1 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
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 1.8900(7) . ?
Zn1 O2 1.8916(7) . ?
Zn1 N1 2.0494(8) . ?
Zn1 N2 2.0970(8) . ?
O1 C19 1.3368(11) . ?
O2 C1 1.3414(12) . ?
N1 C30 1.4756(13) . ?
N1 C13 1.4809(12) . ?
N1 C12 1.4898(13) . ?
N2 C27 1.4907(13) . ?
N2 C25 1.4926(13) . ?
N2 C29 1.4933(13) . ?
C1 C6 1.4202(14) . ?
C1 C2 1.4226(14) . ?
C2 C3 1.3990(14) . ?
C2 C8 1.5349(15) . ?
C3 C4 1.3943(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.3905(15) . ?
C4 C7 1.5086(15) . ?
C5 C6 1.3946(14) . ?
C5 H5 0.9500 . ?
C6 C12 1.5101(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.5353(15) . ?
C8 C9 1.5375(16) . ?
C8 C11 1.5409(15) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5150(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.3960(13) . ?
C14 C19 1.4205(13) . ?
C15 C16 1.3872(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.3968(14) . ?
C16 C20 1.5054(15) . ?
C17 C18 1.3975(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.4307(13) . ?
C18 C21 1.5376(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.5366(14) . ?
C21 C23 1.5386(15) . ?
C21 C24 1.5397(14) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.5252(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.5151(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.5315(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
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
O2 Zn1 O1 C19 134.88(7) . . . . ?
N1 Zn1 O1 C19 23.60(8) . . . . ?
N2 Zn1 O1 C19 -70.32(8) . . . . ?
O1 Zn1 O2 C1 -73.82(8) . . . . ?
N1 Zn1 O2 C1 38.02(7) . . . . ?
N2 Zn1 O2 C1 130.51(7) . . . . ?
Zn1 O2 C1 C6 -42.93(11) . . . . ?
Zn1 O2 C1 C2 138.82(8) . . . . ?
O2 C1 C2 C3 -179.81(9) . . . . ?
C6 C1 C2 C3 1.90(14) . . . . ?
O2 C1 C2 C8 -0.81(14) . . . . ?
C6 C1 C2 C8 -179.10(9) . . . . ?
C1 C2 C3 C4 0.17(15) . . . . ?
C8 C2 C3 C4 -178.82(9) . . . . ?
C2 C3 C4 C5 -1.38(15) . . . . ?
C2 C3 C4 C7 178.36(10) . . . . ?
C3 C4 C5 C6 0.46(15) . . . . ?
C7 C4 C5 C6 -179.28(10) . . . . ?
C4 C5 C6 C1 1.62(15) . . . . ?
C4 C5 C6 C12 -173.38(9) . . . . ?
O2 C1 C6 C5 178.92(9) . . . . ?
C2 C1 C6 C5 -2.80(14) . . . . ?
O2 C1 C6 C12 -6.18(14) . . . . ?
C2 C1 C6 C12 172.10(9) . . . . ?
C3 C2 C8 C10 -7.29(13) . . . . ?
C1 C2 C8 C10 173.74(9) . . . . ?
C3 C2 C8 C9 112.24(11) . . . . ?
C1 C2 C8 C9 -66.73(12) . . . . ?
C3 C2 C8 C11 -126.53(10) . . . . ?
C1 C2 C8 C11 54.50(12) . . . . ?
C30 N1 C12 C6 -166.20(8) . . . . ?
C13 N1 C12 C6 66.31(10) . . . . ?
Zn1 N1 C12 C6 -51.19(9) . . . . ?
C5 C6 C12 N1 -123.73(10) . . . . ?
C1 C6 C12 N1 61.28(12) . . . . ?
C30 N1 C13 C14 61.92(11) . . . . ?
C12 N1 C13 C14 -171.96(8) . . . . ?
Zn1 N1 C13 C14 -54.02(9) . . . . ?
N1 C13 C14 C15 -128.92(9) . . . . ?
N1 C13 C14 C19 57.94(13) . . . . ?
C19 C14 C15 C16 1.62(15) . . . . ?
C13 C14 C15 C16 -171.67(9) . . . . ?
C14 C15 C16 C17 0.15(15) . . . . ?
C14 C15 C16 C20 -178.60(10) . . . . ?
C15 C16 C17 C18 -1.25(15) . . . . ?
C20 C16 C17 C18 177.50(10) . . . . ?
C16 C17 C18 C19 0.55(15) . . . . ?
C16 C17 C18 C21 -177.57(9) . . . . ?
Zn1 O1 C19 C14 -31.77(12) . . . . ?
Zn1 O1 C19 C18 150.48(7) . . . . ?
C15 C14 C19 O1 179.94(9) . . . . ?
C13 C14 C19 O1 -7.16(14) . . . . ?
C15 C14 C19 C18 -2.28(14) . . . . ?
C13 C14 C19 C18 170.63(9) . . . . ?
C17 C18 C19 O1 179.04(9) . . . . ?
C21 C18 C19 O1 -2.84(13) . . . . ?
C17 C18 C19 C14 1.22(13) . . . . ?
C21 C18 C19 C14 179.33(8) . . . . ?
C17 C18 C21 C22 -3.77(13) . . . . ?
C19 C18 C21 C22 178.17(9) . . . . ?
C17 C18 C21 C23 -123.74(10) . . . . ?
C19 C18 C21 C23 58.19(12) . . . . ?
C17 C18 C21 C24 115.45(10) . . . . ?
C19 C18 C21 C24 -62.61(11) . . . . ?
C27 N2 C25 C26 -55.52(13) . . . . ?
C29 N2 C25 C26 68.48(12) . . . . ?
Zn1 N2 C25 C26 -178.05(8) . . . . ?
C25 N2 C27 C28 -66.27(12) . . . . ?
C29 N2 C27 C28 169.20(10) . . . . ?
Zn1 N2 C27 C28 57.62(11) . . . . ?
C27 N2 C29 C30 -154.46(8) . . . . ?
C25 N2 C29 C30 80.36(10) . . . . ?
Zn1 N2 C29 C30 -38.66(9) . . . . ?
C13 N1 C30 C29 -155.98(8) . . . . ?
C12 N1 C30 C29 78.05(10) . . . . ?
Zn1 N1 C30 C29 -38.76(9) . . . . ?
N2 C29 C30 N1 55.21(10) . . . . ?
