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#$Date: 2021-09-06 13:23:49 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268647 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243130.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_7243130
loop_
_publ_author_name
'Mylonas-Margaritis, Ioannis'
'Mayans, Júlia'
'Tong, Wenming'
'Farràs, Pau'
'Escuer, Albert'
'McArdle, Patrick'
'Papatriantafyllopoulou, Constantina'
_publ_section_title
;
 Synthesis and characterization of new coordination compounds by the use
 of 2-pyridinemethanol and di- or tricarboxylic acids
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5489
_journal_page_last               5497
_journal_paper_doi               10.1039/D1CE00659B
_journal_volume                  23
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_sum            'C23 H22 N3 O7 Zn2'
_chemical_formula_weight         583.17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-27 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0340(5)
_cell_length_b                   11.4043(3)
_cell_length_c                   12.6992(3)
_cell_measurement_reflns_used    4598
_cell_measurement_temperature    299.0(2)
_cell_measurement_theta_max      29.2050
_cell_measurement_theta_min      3.8570
_cell_volume                     2466.96(11)
_computing_cell_refinement       'crysalispro 1.171.40.14e (rigaku od, 2018)'
_computing_data_collection       'crysalispro 1.171.40.14e (rigaku od, 2018)'
_computing_data_reduction        'crysalispro 1.171.40.14e (rigaku od, 2018)'
_computing_molecular_graphics
'ORTEX - P. McArdle, J.Appl.Cryst.,1995,28,65-65.'
_computing_publication_material
'Oscail - P. McArdle, J.Appl.Cryst.,2017,50,320-326.'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.0(2)
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'xcalibur, sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19183
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.273
_diffrn_reflns_theta_min         3.573
_diffrn_source                   'fine-focus sealed x-ray tube'
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
crysalispro 1.171.40.14e (rigaku oxford diffraction, 2018)
empirical absorption correction using spherical harmonics,
 implemented in scale3 abspack scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5937
_refine_ls_number_restraints     279
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0309
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0647P)²+0.2714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.833
_reflns_number_gt                4580
_reflns_number_total             5937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00659b2.cif
_cod_data_source_block           i3986
_cod_depositor_comments
'Adding full bibliography for 7243129--7243133.cif.'
_cod_database_code               7243130
_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   0.436
_shelx_estimated_absorpt_t_max   0.691
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, 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 0.50170(4) 0.41336(3) 0.74890(7) 0.03206(13) Uani 1 1 d . . . . .
Zn2 Zn 0.54171(2) 0.50007(6) 0.49808(8) 0.03501(13) Uani 1 1 d . . . . .
O1 O 0.4799(3) 0.5936(3) 0.4053(3) 0.0420(11) Uani 1 1 d . . . . .
O2 O 0.6137(3) 0.6049(4) 0.5732(4) 0.0605(13) Uani 1 1 d . . . . .
O3 O 0.5743(2) 0.5655(3) 0.7359(3) 0.0504(9) Uani 1 1 d . . . . .
O4 O 0.8981(2) 0.9809(3) 0.7663(3) 0.0467(9) Uani 1 1 d . . . . .
O5 O 0.8880(3) 0.8937(4) 0.9223(4) 0.0574(13) Uani 1 1 d . . . . .
O6 O 0.4859(2) 0.3992(3) 0.5926(4) 0.0411(10) Uani 1 1 d . . . . .
O7 O 0.0654(15) 0.4990(18) 0.5608(18) 0.163(9) Uani 0.5 1 d . . P A 1
O7A O 0.0118(18) 0.574(2) 0.5461(19) 0.178(9) Uani 0.5 1 d . . P A 2
N1 N 0.3910(2) 0.6904(4) 0.2562(4) 0.0477(10) Uani 1 1 d . . . . .
N2 N 0.4293(2) 0.2583(3) 0.7390(4) 0.0461(9) Uani 1 1 d . . . . .
N3 N 0.0189(4) 0.5939(6) 0.7092(7) 0.087(2) Uani 1 1 d . . . . .
C1 C 0.3677(3) 0.7094(5) 0.3538(5) 0.0594(14) Uani 1 1 d . . . . .
C2 C 0.3058(4) 0.7849(6) 0.3763(7) 0.083(2) Uani 1 1 d . . . . .
H2 H 0.290492 0.798759 0.445529 0.107 Uiso 1 1 calc R U . . .
C3 C 0.2675(4) 0.8385(6) 0.2936(8) 0.087(2) Uani 1 1 d . . . . .
H3 H 0.225514 0.888754 0.306121 0.114 Uiso 1 1 calc R U . . .
C4 C 0.2919(4) 0.8171(6) 0.1941(7) 0.085(2) Uani 1 1 d . . . . .
H4 H 0.266950 0.852872 0.137444 0.110 Uiso 1 1 calc R U . . .
C5 C 0.3531(4) 0.7433(5) 0.1774(6) 0.0666(16) Uani 1 1 d . . . . .
H5 H 0.369116 0.728981 0.108615 0.087 Uiso 1 1 calc R U . . .
C6 C 0.4093(5) 0.6410(8) 0.4387(6) 0.080(2) Uani 1 1 d . . . . .
H6A H 0.419073 0.692404 0.498190 0.104 Uiso 1 1 calc R U . . .
H6B H 0.375311 0.578190 0.462611 0.104 Uiso 1 1 calc R U . . .
C7 C 0.6172(3) 0.6137(4) 0.6708(5) 0.0390(11) Uani 1 1 d . . . . .
C8 C 0.6815(3) 0.6928(4) 0.7118(4) 0.0355(11) Uani 1 1 d . . . . .
C9 C 0.7078(3) 0.6805(5) 0.8134(4) 0.0475(14) Uani 1 1 d . . . . .
H9 H 0.685477 0.623757 0.856656 0.062 Uiso 1 1 calc R U . . .
C10 C 0.7669(4) 0.7510(5) 0.8521(5) 0.0474(14) Uani 1 1 d . . . . .
H10 H 0.783668 0.742581 0.921345 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8015(3) 0.8351(4) 0.7872(4) 0.0346(11) Uani 1 1 d . . . . .
C12 C 0.7748(3) 0.8481(5) 0.6858(4) 0.0422(12) Uani 1 1 d . . . . .
H12 H 0.797053 0.904573 0.642230 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7147(3) 0.7772(5) 0.6478(4) 0.0404(12) Uani 1 1 d . . . . .
H13 H 0.696745 0.786739 0.579159 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8681(3) 0.9099(4) 0.8270(5) 0.0361(11) Uani 1 1 d . . . . .
C15 C 0.4048(4) 0.1886(5) 0.8185(5) 0.0636(15) Uani 1 1 d . . . . .
H15 H 0.419477 0.206411 0.887205 0.083 Uiso 1 1 calc R U . . .
C16 C 0.3588(5) 0.0922(6) 0.8000(8) 0.086(2) Uani 1 1 d . . . . .
H16 H 0.342790 0.045005 0.855760 0.112 Uiso 1 1 calc R U . . .
C17 C 0.3367(5) 0.0659(6) 0.7002(8) 0.094(2) Uani 1 1 d . . . . .
H17 H 0.304978 0.001181 0.687180 0.122 Uiso 1 1 calc R U . . .
C18 C 0.3617(4) 0.1356(5) 0.6184(6) 0.0763(19) Uani 1 1 d . . . . .
H18 H 0.347429 0.118299 0.549433 0.099 Uiso 1 1 calc R U . . .
C19 C 0.4086(3) 0.2323(5) 0.6403(5) 0.0529(13) Uani 1 1 d . . . . .
C20 C 0.4388(5) 0.3108(7) 0.5570(5) 0.073(2) Uani 1 1 d . . . . .
H20A H 0.468123 0.264148 0.506634 0.096 Uiso 1 1 calc R U . . .
H20B H 0.394525 0.344988 0.520016 0.096 Uiso 1 1 calc R U . . .
C21 C 0.0450(9) 0.5334(15) 0.6359(14) 0.149(5) Uani 1 1 d . . . . .
C22 C 0.0116(19) 0.633(4) 0.808(3) 0.124(9) Uani 0.4 1 d . . P B 1
H22A H -0.021993 0.581238 0.847040 0.162 Uiso 0.4 1 calc R U P B 1
H22B H -0.010691 0.710315 0.807381 0.162 Uiso 0.4 1 calc R U P B 1
H22C H 0.062416 0.635579 0.840824 0.162 Uiso 0.4 1 calc R U P B 1
C22A C 0.0640(11) 0.5390(18) 0.8001(17) 0.122(6) Uani 0.6 1 d . . P B 2
H22D H 0.029838 0.530463 0.859702 0.159 Uiso 0.6 1 calc R U P B 2
H22E H 0.107456 0.588453 0.818624 0.159 Uiso 0.6 1 calc R U P B 2
H22F H 0.083219 0.463306 0.779235 0.159 Uiso 0.6 1 calc R U P B 2
C23 C -0.0345(10) 0.6792(13) 0.734(2) 0.123(7) Uani 0.6 1 d . . P B 1
H23A H -0.008099 0.753268 0.739809 0.160 Uiso 0.6 1 calc R U P B 1
H23B H -0.059425 0.660403 0.799345 0.160 Uiso 0.6 1 calc R U P B 1
H23C H -0.073363 0.683773 0.679140 0.160 Uiso 0.6 1 calc R U P B 1
C23A C -0.0319(18) 0.664(3) 0.627(3) 0.127(9) Uani 0.4 1 d . . P B 2
H23D H -0.029967 0.746395 0.643419 0.164 Uiso 0.4 1 calc R U P B 2
H23E H -0.085362 0.637645 0.629984 0.164 Uiso 0.4 1 calc R U P B 2
H23F H -0.011471 0.651662 0.557477 0.164 Uiso 0.4 1 calc R U P B 2
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
O6 Zn1 O1 173.01(11) . 2_665 ?
O6 Zn1 O3 93.80(16) . . ?
O1 Zn1 O3 91.04(16) 2_665 . ?
O6 Zn1 O4 92.10(17) . 3_465 ?
O1 Zn1 O4 92.81(16) 2_665 3_465 ?
O3 Zn1 O4 91.58(16) . 3_465 ?
O6 Zn1 N2 78.50(17) . . ?
O1 Zn1 N2 96.54(17) 2_665 . ?
O3 Zn1 N2 172.23(19) . . ?
O4 Zn1 N2 89.77(15) 3_465 . ?
O6 Zn1 N1 96.33(18) . 2_665 ?
O1 Zn1 N1 78.81(18) 2_665 2_665 ?
O3 Zn1 N1 87.65(16) . 2_665 ?
O4 Zn1 N1 171.57(18) 3_465 2_665 ?
N2 Zn1 N1 92.12(17) . 2_665 ?
O1 Zn2 O6 116.69(13) . . ?
O1 Zn2 O5 112.4(2) . 4_644 ?
O6 Zn2 O5 103.85(19) . 4_644 ?
O1 Zn2 O2 107.7(2) . . ?
O6 Zn2 O2 111.8(2) . . ?
O5 Zn2 O2 103.59(15) 4_644 . ?
C6 O1 Zn2 120.6(4) . . ?
C6 O1 Zn1 116.9(4) . 2_664 ?
Zn2 O1 Zn1 120.1(2) . 2_664 ?
C7 O2 Zn2 124.3(4) . . ?
C7 O3 Zn1 139.2(4) . . ?
C14 O4 Zn1 140.8(4) . 3_565 ?
C14 O5 Zn2 122.8(4) . 4_655 ?
C20 O6 Zn2 121.9(4) . . ?
C20 O6 Zn1 117.7(4) . . ?
Zn2 O6 Zn1 120.3(2) . . ?
C1 N1 C5 118.9(5) . . ?
C1 N1 Zn1 112.4(4) . 2_664 ?
C5 N1 Zn1 128.3(4) . 2_664 ?
C19 N2 C15 119.3(5) . . ?
C19 N2 Zn1 112.7(3) . . ?
C15 N2 Zn1 127.9(4) . . ?
C21 N3 C22 157(2) . . ?
C21 N3 C23 143.6(17) . . ?
C22 N3 C23 59.2(17) . . ?
C21 N3 C22A 99.1(13) . . ?
C21 N3 C23A 89.0(19) . . ?
C22A N3 C23A 171.8(17) . . ?
N1 C1 C2 121.5(6) . . ?
N1 C1 C6 116.5(5) . . ?
C2 C1 C6 121.9(6) . . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 119.1(6) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.6(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.4(7) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O1 C6 C1 113.0(5) . . ?
O1 C6 H6A 109.0 . . ?
C1 C6 H6A 109.0 . . ?
O1 C6 H6B 109.0 . . ?
C1 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O3 C7 O2 127.1(5) . . ?
O3 C7 C8 117.8(5) . . ?
O2 C7 C8 115.2(5) . . ?
C9 C8 C13 119.4(5) . . ?
C9 C8 C7 119.9(5) . . ?
C13 C8 C7 120.7(5) . . ?
C8 C9 C10 120.9(5) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 119.9(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 C14 120.2(5) . . ?
C10 C11 C14 120.6(5) . . ?
C11 C12 C13 120.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.2(5) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
O4 C14 O5 125.7(5) . . ?
O4 C14 C11 118.3(5) . . ?
O5 C14 C11 116.0(5) . . ?
N2 C15 C16 121.4(7) . . ?
N2 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.7(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.5(6) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C19 119.0(7) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N2 C19 C18 121.1(6) . . ?
N2 C19 C20 116.5(5) . . ?
C18 C19 C20 122.4(6) . . ?
O6 C20 C19 114.5(5) . . ?
O6 C20 H20A 108.6 . . ?
C19 C20 H20A 108.6 . . ?
O6 C20 H20B 108.6 . . ?
C19 C20 H20B 108.6 . . ?
H20A C20 H20B 107.6 . . ?
O7 C21 N3 166(3) . . ?
N3 C21 O7A 107(2) . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C22A H22D 109.5 . . ?
N3 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
N3 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N3 C23 H23A 109.5 . . ?
N3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N3 C23A H23D 109.5 . . ?
N3 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
N3 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
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 O6 2.010(5) . ?
Zn1 O1 2.013(5) 2_665 ?
Zn1 O3 2.137(3) . ?
Zn1 O4 2.149(3) 3_465 ?
Zn1 N2 2.160(4) . ?
Zn1 N1 2.179(4) 2_665 ?
Zn2 O1 1.907(4) . ?
Zn2 O6 1.915(4) . ?
Zn2 O5 1.957(4) 4_644 ?
Zn2 O2 1.960(4) . ?
O1 C6 1.385(8) . ?
O2 C7 1.245(7) . ?
O3 C7 1.233(7) . ?
O4 C14 1.229(7) . ?
O5 C14 1.270(7) . ?
O6 C20 1.367(7) . ?
O7 C21 1.09(2) . ?
O7A C21 1.35(3) . ?
N1 C1 1.320(8) . ?
N1 C5 1.335(7) . ?
N2 C19 1.335(7) . ?
N2 C15 1.350(7) . ?
N3 C21 1.241(15) . ?
N3 C22 1.34(3) . ?
N3 C23 1.367(16) . ?
N3 C22A 1.522(19) . ?
N3 C23A 1.58(3) . ?
C1 C2 1.392(8) . ?
C1 C6 1.508(9) . ?
C2 C3 1.379(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.353(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.511(7) . ?
C8 C9 1.373(7) . ?
C8 C13 1.380(7) . ?
C9 C10 1.380(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.395(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(7) . ?
C11 C14 1.507(7) . ?
C12 C13 1.391(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.370(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.478(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 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
_geom_torsion_publ_flag
C5 N1 C1 C2 -1.3(9) . . . . ?
Zn1 N1 C1 C2 172.5(5) 2_664 . . . ?
C5 N1 C1 C6 176.0(6) . . . . ?
Zn1 N1 C1 C6 -10.2(7) 2_664 . . . ?
N1 C1 C2 C3 1.3(10) . . . . ?
C6 C1 C2 C3 -175.9(7) . . . . ?
C1 C2 C3 C4 -0.7(11) . . . . ?
C2 C3 C4 C5 0.3(11) . . . . ?
C1 N1 C5 C4 0.8(9) . . . . ?
Zn1 N1 C5 C4 -171.8(5) 2_664 . . . ?
C3 C4 C5 N1 -0.3(10) . . . . ?
Zn2 O1 C6 C1 -178.4(5) . . . . ?
Zn1 O1 C6 C1 -15.8(9) 2_664 . . . ?
N1 C1 C6 O1 17.2(10) . . . . ?
C2 C1 C6 O1 -165.5(6) . . . . ?
Zn1 O3 C7 O2 24.9(10) . . . . ?
Zn1 O3 C7 C8 -155.2(4) . . . . ?
Zn2 O2 C7 O3 -4.8(9) . . . . ?
Zn2 O2 C7 C8 175.3(4) . . . . ?
O3 C7 C8 C9 21.4(7) . . . . ?
O2 C7 C8 C9 -158.7(6) . . . . ?
O3 C7 C8 C13 -159.0(5) . . . . ?
O2 C7 C8 C13 20.9(8) . . . . ?
C13 C8 C9 C10 -0.1(8) . . . . ?
C7 C8 C9 C10 179.4(5) . . . . ?
C8 C9 C10 C11 -1.0(9) . . . . ?
C9 C10 C11 C12 1.5(8) . . . . ?
C9 C10 C11 C14 -177.8(5) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C14 C11 C12 C13 178.4(5) . . . . ?
C9 C8 C13 C12 0.7(8) . . . . ?
C7 C8 C13 C12 -178.8(5) . . . . ?
C11 C12 C13 C8 -0.2(8) . . . . ?
Zn1 O4 C14 O5 16.9(9) 3_565 . . . ?
Zn1 O4 C14 C11 -163.6(4) 3_565 . . . ?
Zn2 O5 C14 O4 11.5(8) 4_655 . . . ?
Zn2 O5 C14 C11 -168.0(4) 4_655 . . . ?
C12 C11 C14 O4 -0.9(7) . . . . ?
C10 C11 C14 O4 178.3(5) . . . . ?
C12 C11 C14 O5 178.6(5) . . . . ?
C10 C11 C14 O5 -2.1(7) . . . . ?
C19 N2 C15 C16 -0.4(9) . . . . ?
Zn1 N2 C15 C16 -179.8(5) . . . . ?
N2 C15 C16 C17 -0.4(11) . . . . ?
C15 C16 C17 C18 0.8(12) . . . . ?
C16 C17 C18 C19 -0.5(12) . . . . ?
C15 N2 C19 C18 0.7(8) . . . . ?
Zn1 N2 C19 C18 -179.8(5) . . . . ?
C15 N2 C19 C20 -178.7(6) . . . . ?
Zn1 N2 C19 C20 0.8(7) . . . . ?
C17 C18 C19 N2 -0.2(10) . . . . ?
C17 C18 C19 C20 179.2(7) . . . . ?
Zn2 O6 C20 C19 172.4(5) . . . . ?
Zn1 O6 C20 C19 -3.1(9) . . . . ?
N2 C19 C20 O6 1.4(10) . . . . ?
C18 C19 C20 O6 -178.0(6) . . . . ?
C22 N3 C21 O7 -146(10) . . . . ?
C23 N3 C21 O7 35(10) . . . . ?
C22A N3 C21 O7A -178.2(15) . . . . ?
C23A N3 C21 O7A 0.8(17) . . . . ?
