#------------------------------------------------------------------------------
#$Date: 2022-03-09 04:48:55 +0200 (Wed, 09 Mar 2022) $
#$Revision: 273551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/25/2022581.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2022581
loop_
_publ_author_name
'Mbani O., Armel L.'
'Bonnand, Evan F.'
'Paboudam, Awawou G.'
'Brannon, Jacob P.'
'Gardner-Ricossa, Kevyn D.'
'Stieber, S. Chantal E.'
'Agwara, Moise O.'
_publ_section_title
;
 Synthesis, structural analysis, and docking studies with SARS-CoV-2 of a
 trinuclear zinc complex with N-phenylanthranilic acid ligands
;
_journal_coeditor_code           DV3015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322962200239X
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Zn3 (C13 H10 N O2)6 (H2 O)2]'
_chemical_formula_moiety         'C78 H64 N6 O14 Zn3'
_chemical_formula_sum            'C78 H64 N6 O14 Zn3'
_chemical_formula_weight         1505.46
_chemical_name_systematic
;
Hexakis(μ₂-2-anilinobenzoato)diaquatrizinc(II)
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                111.703(2)
_cell_angle_beta                 108.028(2)
_cell_angle_gamma                93.125(2)
_cell_formula_units_Z            1
_cell_length_a                   11.0968(5)
_cell_length_b                   12.8319(6)
_cell_length_c                   13.3134(6)
_cell_measurement_reflns_used    9800
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.94
_cell_measurement_theta_min      2.52
_cell_volume                     1643.97(14)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEXII area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Venture D8'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            86106
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_min         2.865
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.161
_exptl_absorpt_correction_T_max  0.7479
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2017)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         10025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0296
_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)+(0.0319P)²+1.3520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                8556
_reflns_number_total             10025
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            dv3015sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1643.97(13)
_cod_database_code               2022581
_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   0.722
_shelx_estimated_absorpt_t_max   0.972
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.21623(2) 0.57673(2) 0.53262(2) 0.01224(4) Uani d 1 . .
Zn Zn2 0.500000 0.500000 0.500000 0.01101(5) Uani d 1 . .
O O3 0.18796(10) 0.46312(9) 0.59622(9) 0.01493(19) Uani d 1 . .
O O5 0.33767(10) 0.71566(9) 0.63184(9) 0.0163(2) Uani d 1 . .
O O6 0.50591(10) 0.67473(9) 0.57499(9) 0.0156(2) Uani d 1 . .
O O4 0.38584(10) 0.46623(9) 0.59513(10) 0.0169(2) Uani d 1 . .
O O7 0.05686(11) 0.64469(11) 0.54001(12) 0.0257(3) Uani d 1 . .
O O2 0.34886(11) 0.47459(10) 0.35584(9) 0.0199(2) Uani d 1 . .
O O1 0.15384(11) 0.48147(10) 0.36899(9) 0.0207(2) Uani d 1 . .
N N2 0.52659(12) 0.32556(11) 0.66916(12) 0.0165(2) Uani d 1 . .
N N3 0.70966(13) 0.84458(12) 0.65803(12) 0.0209(3) Uani d 1 . .
N N1 -0.05046(13) 0.40036(14) 0.17526(12) 0.0248(3) Uani d 1 . .
C C29 0.47282(14) 0.91895(12) 0.80522(13) 0.0152(3) Uani d 1 . .
H H29 0.392254 0.886158 0.802241 0.018 Uiso calc 1 . .
C C28 0.52736(13) 0.85540(11) 0.72560(12) 0.0128(2) Uani d 1 . .
C C16 0.41632(13) 0.28630(12) 0.68010(12) 0.0137(2) Uani d 1 . .
C C33 0.64919(14) 0.90238(12) 0.73231(12) 0.0154(3) Uani d 1 . .
C C2 0.16772(14) 0.37100(13) 0.18719(12) 0.0165(3) Uani d 1 . .
C C26 0.75406(14) 0.31903(13) 0.72482(13) 0.0169(3) Uani d 1 . .
H H26 0.771698 0.394102 0.783266 0.020 Uiso calc 1 . .
C C3 0.03344(14) 0.35001(13) 0.12401(12) 0.0169(3) Uani d 1 . .
C C21 0.62687(14) 0.26427(13) 0.65586(13) 0.0153(3) Uani d 1 . .
C C30 0.53243(15) 1.02765(12) 0.88784(13) 0.0175(3) Uani d 1 . .
H H30 0.494528 1.068533 0.941905 0.021 Uiso calc 1 . .
C C32 0.70667(15) 1.01528(13) 0.81453(14) 0.0203(3) Uani d 1 . .
H H32 0.786401 1.049860 0.817622 0.024 Uiso calc 1 . .
C C7 0.24937(16) 0.31571(15) 0.13244(14) 0.0225(3) Uani d 1 . .
H H7 0.339316 0.331356 0.175194 0.027 Uiso calc 1 . .
C C17 0.41055(15) 0.19384(13) 0.71268(14) 0.0183(3) Uani d 1 . .
H H17 0.481000 0.154891 0.720440 0.022 Uiso calc 1 . .
C C22 0.60164(15) 0.15393(14) 0.57133(14) 0.0201(3) Uani d 1 . .
H H22 0.515144 0.116452 0.523614 0.024 Uiso calc 1 . .
C C19 0.19940(15) 0.21460(15) 0.72331(15) 0.0228(3) Uani d 1 . .
H H19 0.127418 0.191002 0.739352 0.027 Uiso calc 1 . .
C C18 0.30479(16) 0.15924(15) 0.73335(15) 0.0218(3) Uani d 1 . .
H H18 0.303180 0.096516 0.754887 0.026 Uiso calc 1 . .
C C20 0.20171(14) 0.30396(14) 0.68974(13) 0.0182(3) Uani d 1 . .
H H20 0.130606 0.342222 0.683176 0.022 Uiso calc 1 . .
C C15 0.30715(13) 0.33982(12) 0.66494(12) 0.0138(2) Uani d 1 . .
C C25 0.85502(15) 0.26398(14) 0.70820(15) 0.0215(3) Uani d 1 . .
H H25 0.941724 0.302140 0.754172 0.026 Uiso calc 1 . .
C C34 0.84477(15) 0.86983(13) 0.68544(15) 0.0193(3) Uani d 1 . .
C C14 0.29532(13) 0.42742(12) 0.61725(12) 0.0129(2) Uani d 1 . .
C C31 0.64947(15) 1.07621(13) 0.89027(14) 0.0201(3) Uani d 1 . .
H H31 0.690087 1.151989 0.944656 0.024 Uiso calc 1 . .
C C4 -0.01196(15) 0.27355(14) 0.00644(13) 0.0195(3) Uani d 1 . .
H H4 -0.101030 0.259682 -0.038487 0.023 Uiso calc 1 . .
C C27 0.45353(13) 0.74034(12) 0.63763(12) 0.0129(2) Uani d 1 . .
C C24 0.82974(16) 0.15365(15) 0.62484(16) 0.0247(3) Uani d 1 . .
H H24 0.898868 0.115683 0.614252 0.030 Uiso calc 1 . .
C C1 0.22793(14) 0.44702(12) 0.31205(12) 0.0161(3) Uani d 1 . .
C C23 0.70285(17) 0.09865(15) 0.55673(16) 0.0248(3) Uani d 1 . .
H H23 0.685355 0.022754 0.499856 0.030 Uiso calc 1 . .
C C5 0.07081(16) 0.21858(15) -0.04435(13) 0.0224(3) Uani d 1 . .
H H5 0.037349 0.165888 -0.123144 0.027 Uiso calc 1 . .
C C35 0.93108(17) 0.88179(14) 0.79226(17) 0.0273(4) Uani d 1 . .
H H35 0.899654 0.873909 0.848340 0.033 Uiso calc 1 . .
C C9 -0.27061(16) 0.33864(14) 0.15414(14) 0.0224(3) Uani d 1 . .
H H9 -0.238626 0.311924 0.213239 0.027 Uiso calc 1 . .
C C8 -0.18516(15) 0.38650(14) 0.11840(13) 0.0207(3) Uani d 1 . .
C C6 0.20304(17) 0.23893(16) 0.01791(15) 0.0268(3) Uani d 1 . .
H H6 0.259623 0.200922 -0.017628 0.032 Uiso calc 1 . .
C C10 -0.40284(17) 0.32986(15) 0.10340(16) 0.0274(4) Uani d 1 . .
H H10 -0.460956 0.299287 0.129504 0.033 Uiso calc 1 . .
C C39 0.89097(18) 0.88128(14) 0.60371(17) 0.0258(3) Uani d 1 . .
H H39 0.832464 0.873032 0.530741 0.031 Uiso calc 1 . .
C C13 -0.23263(17) 0.42410(16) 0.03090(15) 0.0265(3) Uani d 1 . .
H H13 -0.174607 0.457781 0.006907 0.032 Uiso calc 1 . .
C C11 -0.44982(17) 0.36558(17) 0.01499(16) 0.0312(4) Uani d 1 . .
H H11 -0.540240 0.358033 -0.020802 0.037 Uiso calc 1 . .
C C12 -0.36467(18) 0.41245(18) -0.02135(16) 0.0309(4) Uani d 1 . .
H H12 -0.396992 0.436662 -0.082321 0.037 Uiso calc 1 . .
C C36 1.06257(19) 0.90516(17) 0.8164(2) 0.0407(5) Uani d 1 . .
H H36 1.121435 0.913366 0.889251 0.049 Uiso calc 1 . .
C C38 1.0236(2) 0.90494(16) 0.6292(2) 0.0392(5) Uani d 1 . .
H H38 1.055534 0.913039 0.573478 0.047 Uiso calc 1 . .
C C37 1.10874(19) 0.91665(17) 0.7347(3) 0.0463(6) Uani d 1 . .
H H37 1.199117 0.932597 0.751558 0.056 Uiso calc 1 . .
H H3 0.671(2) 0.7818(19) 0.6117(19) 0.022(5) Uiso d 1 . .
H H2 0.533(2) 0.386(2) 0.6618(19) 0.028(6) Uiso d 1 . .
H H1 -0.023(2) 0.436(2) 0.247(2) 0.030(6) Uiso d 1 . .
H H7A -0.026(3) 0.615(2) 0.494(3) 0.055(8) Uiso d 1 . .
H H7B 0.059(3) 0.714(3) 0.578(2) 0.050(8) Uiso d 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O3 Zn1 O7 . . 97.20(5) ?
O5 Zn1 O3 . . 118.92(5) ?
O5 Zn1 O7 . . 95.94(5) ?
O5 Zn1 O1 . . 135.15(5) ?
O1 Zn1 O3 . . 101.15(5) ?
O1 Zn1 O7 . . 98.30(5) ?
O6 Zn2 O6 2_666 . 180.0 ?
O6 Zn2 O4 2_666 . 87.99(4) ?
O6 Zn2 O4 . . 92.00(4) ?
O6 Zn2 O4 . 2_666 88.00(4) ?
O6 Zn2 O4 2_666 2_666 92.00(4) ?
O4 Zn2 O4 2_666 . 180.00(4) ?
O2 Zn2 O6 2_666 2_666 93.86(4) ?
O2 Zn2 O6 . 2_666 86.14(4) ?
O2 Zn2 O6 2_666 . 86.14(4) ?
O2 Zn2 O6 . . 93.85(4) ?
O2 Zn2 O4 . . 96.22(4) ?
O2 Zn2 O4 2_666 . 83.78(4) ?
O2 Zn2 O4 2_666 2_666 96.22(4) ?
O2 Zn2 O4 . 2_666 83.78(4) ?
O2 Zn2 O2 2_666 . 180.0 ?
C14 O3 Zn1 . . 104.17(9) ?
C27 O5 Zn1 . . 127.60(9) ?
C27 O6 Zn2 . . 137.10(9) ?
C14 O4 Zn2 . . 161.37(10) ?
Zn1 O7 H7A . . 129.0(18) ?
Zn1 O7 H7B . . 123.9(19) ?
H7A O7 H7B . . 106(3) ?
C1 O2 Zn2 . . 142.24(10) ?
C1 O1 Zn1 . . 123.40(10) ?
C16 N2 C21 . . 125.40(13) ?
C16 N2 H2 . . 118.8(16) ?
C21 N2 H2 . . 115.4(16) ?
C33 N3 C34 . . 122.70(13) ?
C33 N3 H3 . . 114.7(15) ?
C34 N3 H3 . . 118.4(15) ?
C3 N1 C8 . . 125.41(13) ?
C3 N1 H1 . . 118.4(16) ?
C8 N1 H1 . . 115.7(16) ?
C28 C29 H29 . . 118.9 ?
C30 C29 H29 . . 118.9 ?
C30 C29 C28 . . 122.13(13) ?
C29 C28 C33 . . 119.06(13) ?
C29 C28 C27 . . 118.00(12) ?
C33 C28 C27 . . 122.94(12) ?
N2 C16 C17 . . 120.21(13) ?
N2 C16 C15 . . 121.75(13) ?
C17 C16 C15 . . 117.98(13) ?
N3 C33 C28 . . 122.43(13) ?
N3 C33 C32 . . 119.45(13) ?
C28 C33 C32 . . 118.03(13) ?
C3 C2 C1 . . 123.36(14) ?
C7 C2 C3 . . 119.75(14) ?
C7 C2 C1 . . 116.86(13) ?
C21 C26 H26 . . 120.0 ?
C25 C26 H26 . . 120.0 ?
C25 C26 C21 . . 120.06(15) ?
N1 C3 C2 . . 121.58(13) ?
N1 C3 C4 . . 120.70(14) ?
C4 C3 C2 . . 117.71(14) ?
C26 C21 N2 . . 118.72(14) ?
C22 C21 N2 . . 121.48(13) ?
C22 C21 C26 . . 119.69(13) ?
C29 C30 H30 . . 120.7 ?
C29 C30 C31 . . 118.65(14) ?
C31 C30 H30 . . 120.7 ?
C33 C32 H32 . . 119.3 ?
C31 C32 C33 . . 121.37(14) ?
C31 C32 H32 . . 119.3 ?
C2 C7 H7 . . 119.1 ?
C6 C7 C2 . . 121.88(15) ?
C6 C7 H7 . . 119.1 ?
C16 C17 H17 . . 119.5 ?
C18 C17 C16 . . 121.07(14) ?
C18 C17 H17 . . 119.5 ?
C21 C22 H22 . . 120.0 ?
C23 C22 C21 . . 119.94(15) ?
C23 C22 H22 . . 120.0 ?
C18 C19 H19 . . 120.6 ?
C20 C19 H19 . . 120.6 ?
C20 C19 C18 . . 118.87(14) ?
C17 C18 C19 . . 121.21(14) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C19 C20 H20 . . 119.3 ?
C19 C20 C15 . . 121.44(14) ?
C15 C20 H20 . . 119.3 ?
C16 C15 C14 . . 122.83(12) ?
C20 C15 C16 . . 119.33(13) ?
C20 C15 C14 . . 117.73(13) ?
C26 C25 H25 . . 119.9 ?
C24 C25 C26 . . 120.20(15) ?
C24 C25 H25 . . 119.9 ?
C35 C34 N3 . . 120.97(15) ?
C39 C34 N3 . . 119.10(16) ?
C39 C34 C35 . . 119.92(16) ?
O3 C14 C15 . . 118.44(12) ?
O4 C14 O3 . . 119.60(13) ?
O4 C14 C15 . . 121.96(12) ?
C30 C31 H31 . . 119.7 ?
C32 C31 C30 . . 120.62(14) ?
C32 C31 H31 . . 119.7 ?
C3 C4 H4 . . 119.5 ?
C5 C4 C3 . . 121.07(14) ?
C5 C4 H4 . . 119.5 ?
O5 C27 C28 . . 115.79(12) ?
O6 C27 O5 . . 124.31(13) ?
O6 C27 C28 . . 119.89(12) ?
C25 C24 H24 . . 120.1 ?
C25 C24 C23 . . 119.74(15) ?
C23 C24 H24 . . 120.1 ?
O2 C1 O1 . . 123.47(14) ?
O2 C1 C2 . . 118.44(14) ?
O1 C1 C2 . . 118.09(13) ?
C22 C23 C24 . . 120.36(16) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C4 C5 H5 . . 119.4 ?
C4 C5 C6 . . 121.24(15) ?
C6 C5 H5 . . 119.4 ?
C34 C35 H35 . . 120.1 ?
C36 C35 C34 . . 119.87(19) ?
C36 C35 H35 . . 120.1 ?
C8 C9 H9 . . 120.0 ?
C10 C9 H9 . . 120.0 ?
C10 C9 C8 . . 120.04(17) ?
C9 C8 N1 . . 119.28(15) ?
C13 C8 N1 . . 120.97(15) ?
C13 C8 C9 . . 119.70(15) ?
C7 C6 C5 . . 118.31(15) ?
C7 C6 H6 . . 120.8 ?
C5 C6 H6 . . 120.8 ?
C9 C10 H10 . . 120.0 ?
C11 C10 C9 . . 120.07(17) ?
C11 C10 H10 . . 120.0 ?
C34 C39 H39 . . 120.2 ?
C34 C39 C38 . . 119.63(19) ?
C38 C39 H39 . . 120.2 ?
C8 C13 H13 . . 120.0 ?
C12 C13 C8 . . 119.98(17) ?
C12 C13 H13 . . 120.0 ?
C10 C11 H11 . . 120.1 ?
C10 C11 C12 . . 119.88(16) ?
C12 C11 H11 . . 120.1 ?
C13 C12 C11 . . 120.29(18) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C35 C36 H36 . . 119.9 ?
C35 C36 C37 . . 120.2(2) ?
C37 C36 H36 . . 119.9 ?
C39 C38 H38 . . 119.8 ?
C37 C38 C39 . . 120.4(2) ?
C37 C38 H38 . . 119.8 ?
C36 C37 H37 . . 120.0 ?
C38 C37 C36 . . 120.01(18) ?
C38 C37 H37 . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O3 . 1.9920(10) ?
Zn1 O5 . 1.9063(10) ?
Zn1 O7 . 2.0274(12) ?
Zn1 O1 . 1.9298(11) ?
Zn2 O6 2_666 2.0775(10) ?
Zn2 O6 . 2.0775(10) ?
Zn2 O4 2_666 2.1762(10) ?
Zn2 O4 . 2.1762(10) ?
Zn2 O2 . 2.0219(11) ?
Zn2 O2 2_666 2.0219(11) ?
O3 C14 . 1.2866(17) ?
O5 C27 . 1.2788(17) ?
O6 C27 . 1.2555(17) ?
O4 C14 . 1.2572(17) ?
O7 H7A . 0.90(3) ?
O7 H7B . 0.84(3) ?
O2 C1 . 1.2559(18) ?
O1 C1 . 1.2742(19) ?
N2 C16 . 1.3674(18) ?
N2 C21 . 1.4151(18) ?
N2 H2 . 0.81(2) ?
N3 C33 . 1.3787(19) ?
N3 C34 . 1.4166(19) ?
N3 H3 . 0.80(2) ?
N1 C3 . 1.372(2) ?
N1 C8 . 1.418(2) ?
N1 H1 . 0.83(2) ?
C29 H29 . 0.9500 ?
C29 C28 . 1.4024(19) ?
C29 C30 . 1.381(2) ?
C28 C33 . 1.4126(19) ?
C28 C27 . 1.4893(19) ?
C16 C17 . 1.410(2) ?
C16 C15 . 1.4220(19) ?
C33 C32 . 1.414(2) ?
C2 C3 . 1.419(2) ?
C2 C7 . 1.397(2) ?
C2 C1 . 1.484(2) ?
C26 H26 . 0.9500 ?
C26 C21 . 1.393(2) ?
C26 C25 . 1.388(2) ?
C3 C4 . 1.410(2) ?
C21 C22 . 1.390(2) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.395(2) ?
C32 H32 . 0.9500 ?
C32 C31 . 1.378(2) ?
C7 H7 . 0.9500 ?
C7 C6 . 1.381(2) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.372(2) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.386(2) ?
C19 H19 . 0.9500 ?
C19 C18 . 1.398(2) ?
C19 C20 . 1.378(2) ?
C18 H18 . 0.9500 ?
C20 H20 . 0.9500 ?
C20 C15 . 1.4080(19) ?
C15 C14 . 1.4752(19) ?
C25 H25 . 0.9500 ?
C25 C24 . 1.384(2) ?
C34 C35 . 1.394(3) ?
C34 C39 . 1.387(2) ?
C31 H31 . 0.9500 ?
C4 H4 . 0.9500 ?
C4 C5 . 1.379(2) ?
C24 H24 . 0.9500 ?
C24 C23 . 1.390(2) ?
C23 H23 . 0.9500 ?
C5 H5 . 0.9500 ?
C5 C6 . 1.398(2) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.383(3) ?
C9 H9 . 0.9500 ?
C9 C8 . 1.391(2) ?
C9 C10 . 1.391(2) ?
C8 C13 . 1.389(2) ?
C6 H6 . 0.9500 ?
C10 H10 . 0.9500 ?
C10 C11 . 1.383(3) ?
C39 H39 . 0.9500 ?
C39 C38 . 1.393(3) ?
C13 H13 . 0.9500 ?
C13 C12 . 1.386(2) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.387(3) ?
C12 H12 . 0.9500 ?
C36 H36 . 0.9500 ?
C36 C37 . 1.387(4) ?
C38 H38 . 0.9500 ?
C38 C37 . 1.377(4) ?
C37 H37 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 O3 C14 O4 . . . . -0.51(15) ?
Zn1 O3 C14 C15 . . . . -179.36(10) ?
Zn1 O5 C27 O6 . . . . 1.2(2) ?
Zn1 O5 C27 C28 . . . . -178.84(9) ?
Zn1 O1 C1 O2 . . . . -2.4(2) ?
Zn1 O1 C1 C2 . . . . 178.08(10) ?
Zn2 O6 C27 O5 . . . . -34.5(2) ?
Zn2 O6 C27 C28 . . . . 145.52(11) ?
Zn2 O4 C14 O3 . . . . -71.0(3) ?
Zn2 O4 C14 C15 . . . . 107.8(3) ?
Zn2 O2 C1 O1 . . . . 40.1(3) ?
Zn2 O2 C1 C2 . . . . -140.43(14) ?
N2 C16 C17 C18 . . . . 174.60(15) ?
N2 C16 C15 C20 . . . . -172.99(14) ?
N2 C16 C15 C14 . . . . 10.8(2) ?
N2 C21 C22 C23 . . . . 176.60(14) ?
N3 C33 C32 C31 . . . . 179.89(16) ?
N3 C34 C35 C36 . . . . 179.26(16) ?
N3 C34 C39 C38 . . . . -179.35(15) ?
N1 C3 C4 C5 . . . . -177.00(16) ?
N1 C8 C13 C12 . . . . -178.26(16) ?
C29 C28 C33 N3 . . . . 179.21(14) ?
C29 C28 C33 C32 . . . . -4.3(2) ?
C29 C28 C27 O5 . . . . 9.52(19) ?
C29 C28 C27 O6 . . . . -170.54(13) ?
C29 C30 C31 C32 . . . . -2.4(2) ?
C28 C29 C30 C31 . . . . 1.3(2) ?
C28 C33 C32 C31 . . . . 3.3(2) ?
C16 N2 C21 C26 . . . . -132.15(16) ?
C16 N2 C21 C22 . . . . 51.8(2) ?
C16 C17 C18 C19 . . . . -0.2(3) ?
C16 C15 C14 O3 . . . . 173.38(13) ?
C16 C15 C14 O4 . . . . -5.4(2) ?
C33 N3 C34 C35 . . . . 47.6(2) ?
C33 N3 C34 C39 . . . . -133.18(17) ?
C33 C28 C27 O5 . . . . -170.79(13) ?
C33 C28 C27 O6 . . . . 9.2(2) ?
C33 C32 C31 C30 . . . . 0.0(3) ?
C2 C3 C4 C5 . . . . 1.9(2) ?
C2 C7 C6 C5 . . . . 1.2(3) ?
C26 C21 C22 C23 . . . . 0.5(2) ?
C26 C25 C24 C23 . . . . 0.8(3) ?
C3 N1 C8 C9 . . . . 118.66(18) ?
C3 N1 C8 C13 . . . . -63.9(2) ?
C3 C2 C7 C6 . . . . -1.0(3) ?
C3 C2 C1 O2 . . . . -168.80(14) ?
C3 C2 C1 O1 . . . . 10.7(2) ?
C3 C4 C5 C6 . . . . -1.7(3) ?
C21 N2 C16 C17 . . . . 18.7(2) ?
C21 N2 C16 C15 . . . . -164.39(14) ?
C21 C26 C25 C24 . . . . -1.4(2) ?
C21 C22 C23 C24 . . . . -1.1(3) ?
C30 C29 C28 C33 . . . . 2.1(2) ?
C30 C29 C28 C27 . . . . -178.18(14) ?
C7 C2 C3 N1 . . . . 178.35(16) ?
C7 C2 C3 C4 . . . . -0.5(2) ?
C7 C2 C1 O2 . . . . 13.3(2) ?
C7 C2 C1 O1 . . . . -167.15(14) ?
C17 C16 C15 C20 . . . . 4.0(2) ?
C17 C16 C15 C14 . . . . -172.21(13) ?
C19 C20 C15 C16 . . . . -3.0(2) ?
C19 C20 C15 C14 . . . . 173.35(15) ?
C18 C19 C20 C15 . . . . 0.4(3) ?
C20 C19 C18 C17 . . . . 1.3(3) ?
C20 C15 C14 O3 . . . . -2.8(2) ?
C20 C15 C14 O4 . . . . 178.34(14) ?
C15 C16 C17 C18 . . . . -2.4(2) ?
C25 C26 C21 N2 . . . . -175.45(14) ?
C25 C26 C21 C22 . . . . 0.7(2) ?
C25 C24 C23 C22 . . . . 0.4(3) ?
C34 N3 C33 C28 . . . . -157.76(15) ?
C34 N3 C33 C32 . . . . 25.8(2) ?
C34 C35 C36 C37 . . . . 0.0(3) ?
C34 C39 C38 C37 . . . . 0.2(3) ?
C4 C5 C6 C7 . . . . 0.2(3) ?
C27 C28 C33 N3 . . . . -0.5(2) ?
C27 C28 C33 C32 . . . . 175.99(14) ?
C1 C2 C3 N1 . . . . 0.5(2) ?
C1 C2 C3 C4 . . . . -178.34(14) ?
C1 C2 C7 C6 . . . . 176.93(16) ?
C35 C34 C39 C38 . . . . -0.1(2) ?
C35 C36 C37 C38 . . . . 0.1(3) ?
C9 C8 C13 C12 . . . . -0.8(3) ?
C9 C10 C11 C12 . . . . -1.4(3) ?
C8 N1 C3 C2 . . . . 178.42(16) ?
C8 N1 C3 C4 . . . . -2.8(3) ?
C8 C9 C10 C11 . . . . 1.9(2) ?
C8 C13 C12 C11 . . . . 1.4(3) ?
C10 C9 C8 N1 . . . . 176.66(15) ?
C10 C9 C8 C13 . . . . -0.8(2) ?
C10 C11 C12 C13 . . . . -0.3(3) ?
C39 C34 C35 C36 . . . . 0.1(2) ?
C39 C38 C37 C36 . . . . -0.2(3) ?

_cod_database_fobs_code 2022581
