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#$Date: 2023-02-08 12:09:50 +0200 (Wed, 08 Feb 2023) $
#$Revision: 280823 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/67/8106722.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_8106722
loop_
_publ_author_name
'Hu, Yong-Jun'
'Jin, Lie'
'Zhu, Ling'
'Zhou, Tian'
_publ_section_title
;
 Crystal structure of catena-poly[(μ2-benzene-1,4-dicarboxylato-κ2
 O:O′)-(1-ethyl-6-fluoro-7-(4-methylpiperazin-1-ium-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato-κ2
 O,O′)zinc(II)] 1.25 hydrate, C25H26.5N3O8.25FZn
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              923
_journal_page_last               925
_journal_paper_doi               10.1515/ncrs-2017-0082
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C50 H48 F2 N6 O14 Zn2, 2.5(H2 O)'
_chemical_formula_sum            'C50 H53 F2 N6 O16.5 Zn2'
_chemical_formula_weight         1170.76
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                105.984(5)
_cell_angle_beta                 109.785(6)
_cell_angle_gamma                93.257(4)
_cell_formula_units_Z            1
_cell_length_a                   10.2889(6)
_cell_length_b                   10.6034(5)
_cell_length_c                   12.9576(8)
_cell_measurement_reflns_used    3357
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2230
_cell_measurement_theta_min      3.0610
_cell_volume                     1261.06(14)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8432
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             605
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0268P)²+0.4314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                3772
_reflns_number_total             4431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2017-0082_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1261.05(12)
_cod_original_formula_sum        'C50 H53 F2 N6 O16.50 Zn2'
_cod_database_code               8106722
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O2W(0.25) H2WA(0.25) H2WB(0.25)
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Ternary CH refined with riding coordinates:
 N3(H3)
3.c Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B)
3.d Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C)
3.e Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C14(H14), C17(H17), C20(H20), C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Zn1 Zn 0.28138(3) 0.36474(3) 0.29389(3) 0.02868(10) Uani 1 d . . .
F1 F 0.32095(16) 0.92156(15) 0.72440(14) 0.0527(5) Uani 1 d . . .
O1 O 0.3882(2) 0.27672(18) 0.39987(16) 0.0447(5) Uani 1 d . . .
O2 O 0.3335(2) 0.1043(2) 0.24347(19) 0.0559(6) Uani 1 d . . .
O5 O 0.08543(18) 0.29088(16) 0.19723(15) 0.0364(4) Uani 1 d . . .
O6 O -0.1434(2) 0.28099(18) 0.13667(16) 0.0449(5) Uani 1 d . . .
O7 O 0.23676(17) 0.50723(16) 0.40580(15) 0.0322(4) Uani 1 d . . .
O8 O 0.3850(2) 0.3984(2) 0.20392(18) 0.0514(6) Uani 1 d . . .
O9 O 0.2847(2) 0.5723(2) 0.17822(19) 0.0548(6) Uani 1 d . . .
N1 N -0.1506(2) 0.60011(18) 0.38281(17) 0.0254(4) Uani 1 d . . .
N2 N 0.0696(2) 1.00136(19) 0.71101(17) 0.0295(5) Uani 1 d . . .
N3 N 0.0165(2) 1.21639(19) 0.87265(18) 0.0313(5) Uani 1 d . . .
H3 H -0.0489 1.1718 0.8884 0.038 Uiso 1 calc . . R
C1 C 0.4492(3) 0.0753(2) 0.4270(2) 0.0307(6) Uani 1 d . . .
C2 C 0.5274(3) 0.1368(3) 0.5427(2) 0.0348(6) Uani 1 d . . .
H2 H 0.5466 0.2292 0.5718 0.042 Uiso 1 calc . . R
C3 C 0.4226(3) -0.0626(2) 0.3842(2) 0.0352(6) Uani 1 d . . .
H3A H 0.3711 -0.1052 0.3062 0.042 Uiso 1 calc . . R
C7 C 0.3860(3) 0.1556(3) 0.3489(3) 0.0342(6) Uani 1 d . . .
C9 C -0.0248(3) 0.3340(2) 0.2057(2) 0.0282(6) Uani 1 d . . .
C10 C -0.0117(2) 0.4557(2) 0.3043(2) 0.0245(5) Uani 1 d . . .
C11 C 0.1139(2) 0.5313(2) 0.3933(2) 0.0238(5) Uani 1 d . . .
C12 C 0.0997(2) 0.6473(2) 0.4773(2) 0.0235(5) Uani 1 d . . .
C13 C -0.0325(2) 0.6818(2) 0.4702(2) 0.0243(5) Uani 1 d . . .
C14 C -0.1368(3) 0.4939(2) 0.3051(2) 0.0259(5) Uani 1 d . . .
H14 H -0.2184 0.4418 0.2472 0.031 Uiso 1 calc . . R
C15 C -0.2933(2) 0.6332(2) 0.3656(2) 0.0301(6) Uani 1 d . . .
H15A H -0.3015 0.6691 0.4402 0.036 Uiso 1 calc . . R
H15B H -0.3622 0.5529 0.3225 0.036 Uiso 1 calc . . R
C16 C -0.3226(3) 0.7333(3) 0.3012(3) 0.0434(7) Uani 1 d . . .
H16A H -0.4150 0.7533 0.2914 0.065 Uiso 1 calc . . R
H16B H -0.3162 0.6972 0.2268 0.065 Uiso 1 calc . . R
H16C H -0.2551 0.8132 0.3443 0.065 Uiso 1 calc . . R
C17 C -0.0426(3) 0.7970(2) 0.5501(2) 0.0271(5) Uani 1 d . . .
H17 H -0.1307 0.8180 0.5448 0.033 Uiso 1 calc . . R
C18 C 0.0734(3) 0.8792(2) 0.6356(2) 0.0271(5) Uani 1 d . . .
C19 C 0.2055(3) 0.8405(2) 0.6421(2) 0.0329(6) Uani 1 d . . .
C20 C 0.2183(3) 0.7299(2) 0.5670(2) 0.0300(6) Uani 1 d . . .
H20 H 0.3067 0.7081 0.5748 0.036 Uiso 1 calc . . R
C21 C 0.1208(3) 1.0138(2) 0.8346(2) 0.0354(6) Uani 1 d . . .
H21A H 0.2070 0.9776 0.8551 0.042 Uiso 1 calc . . R
H21B H 0.0520 0.9633 0.8502 0.042 Uiso 1 calc . . R
C22 C 0.1467(3) 1.1579(2) 0.9067(2) 0.0363(6) Uani 1 d . . .
H22A H 0.1765 1.1645 0.9877 0.044 Uiso 1 calc . . R
H22B H 0.2208 1.2071 0.8958 0.044 Uiso 1 calc . . R
C23 C -0.0392(3) 1.1968(2) 0.7470(2) 0.0329(6) Uani 1 d . . .
H23A H 0.0264 1.2467 0.7280 0.039 Uiso 1 calc . . R
H23B H -0.1269 1.2306 0.7263 0.039 Uiso 1 calc . . R
C24 C -0.0630(3) 1.0518(2) 0.6786(2) 0.0334(6) Uani 1 d . . .
H24A H -0.1320 1.0019 0.6944 0.040 Uiso 1 calc . . R
H24B H -0.0981 1.0412 0.5966 0.040 Uiso 1 calc . . R
C25 C 0.0372(3) 1.3587(2) 0.9397(2) 0.0435(7) Uani 1 d . . .
H25A H -0.0493 1.3920 0.9157 0.065 Uiso 1 calc . . R
H25B H 0.1075 1.4083 0.9264 0.065 Uiso 1 calc . . R
H25C H 0.0667 1.3682 1.0205 0.065 Uiso 1 calc . . R
C26 C 0.3597(3) 0.4914(3) 0.1588(2) 0.0358(6) Uani 1 d . . .
C27 C 0.4312(3) 0.4940(3) 0.0748(2) 0.0314(6) Uani 1 d . . .
C28 C 0.4132(3) 0.5907(3) 0.0203(2) 0.0357(6) Uani 1 d . . .
H28 H 0.3547 0.6518 0.0335 0.043 Uiso 1 calc . . R
C29 C 0.5181(3) 0.4033(3) 0.0538(2) 0.0344(6) Uani 1 d . . .
H29 H 0.5303 0.3378 0.0898 0.041 Uiso 1 calc . . R
O1W O 0.1688(3) 0.8904(2) 1.0674(2) 0.0926(10) Uani 1 d . . .
H1WA H 0.1841 0.8401 1.0106 0.139 Uiso 1 d . . R
H1WB H 0.2406 0.9496 1.1095 0.139 Uiso 1 d . . R
O2W O 0.5753(14) 0.9214(14) 0.9416(11) 0.124(5) Uani 0.25 d . . .
H2WA H 0.5346 0.9939 0.9619 0.185 Uiso 0.25 d . . R
H2WB H 0.5167 0.8963 0.8577 0.185 Uiso 0.25 d . . R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
O1 Zn1 O5 119.83(8) . .
O1 Zn1 O7 98.49(7) . .
O5 Zn1 O7 94.34(7) . .
O8 Zn1 O1 109.28(8) . .
O8 Zn1 O5 111.25(8) . .
O8 Zn1 O7 123.44(8) . .
C7 O1 Zn1 111.91(18) . .
C9 O5 Zn1 129.04(16) . .
C11 O7 Zn1 124.07(16) . .
C26 O8 Zn1 119.08(16) . .
C13 N1 C15 121.83(18) . .
C14 N1 C13 119.84(19) . .
C14 N1 C15 118.1(2) . .
C18 N2 C21 116.40(18) . .
C18 N2 C24 115.6(2) . .
C24 N2 C21 109.87(19) . .
C22 N3 H3 107.4 . .
C23 N3 H3 107.4 . .
C23 N3 C22 111.03(18) . .
C23 N3 C25 111.00(19) . .
C25 N3 H3 107.4 . .
C25 N3 C22 112.3(2) . .
C2 C1 C3 119.2(2) . .
C2 C1 C7 120.8(2) . .
C3 C1 C7 119.9(2) . .
C1 C2 H2 119.6 . .
C3 C2 C1 120.7(2) 2_656 .
C3 C2 H2 119.6 2_656 .
C1 C3 H3A 119.9 . .
C2 C3 C1 120.1(3) 2_656 .
C2 C3 H3A 119.9 2_656 .
O1 C7 C1 115.2(2) . .
O2 C7 O1 123.5(2) . .
O2 C7 C1 121.3(2) . .
O5 C9 C10 119.4(2) . .
O6 C9 O5 123.1(2) . .
O6 C9 C10 117.4(2) . .
C11 C10 C9 126.8(2) . .
C14 C10 C9 114.7(2) . .
C14 C10 C11 118.6(2) . .
O7 C11 C10 126.0(2) . .
O7 C11 C12 117.4(2) . .
C10 C11 C12 116.55(19) . .
C13 C12 C11 121.4(2) . .
C20 C12 C11 120.7(2) . .
C20 C12 C13 117.9(2) . .
N1 C13 C12 118.5(2) . .
N1 C13 C17 121.4(2) . .
C17 C13 C12 120.1(2) . .
N1 C14 C10 125.1(2) . .
N1 C14 H14 117.4 . .
C10 C14 H14 117.4 . .
N1 C15 H15A 109.4 . .
N1 C15 H15B 109.4 . .
N1 C15 C16 111.00(19) . .
H15A C15 H15B 108.0 . .
C16 C15 H15A 109.4 . .
C16 C15 H15B 109.4 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C17 H17 119.1 . .
C18 C17 C13 121.8(2) . .
C18 C17 H17 119.1 . .
N2 C18 C19 119.1(2) . .
C17 C18 N2 123.9(2) . .
C17 C18 C19 116.9(2) . .
F1 C19 C18 117.7(2) . .
F1 C19 C20 119.7(2) . .
C20 C19 C18 122.6(2) . .
C12 C20 H20 119.7 . .
C19 C20 C12 120.7(2) . .
C19 C20 H20 119.7 . .
N2 C21 H21A 109.6 . .
N2 C21 H21B 109.6 . .
N2 C21 C22 110.3(2) . .
H21A C21 H21B 108.1 . .
C22 C21 H21A 109.6 . .
C22 C21 H21B 109.6 . .
N3 C22 C21 110.2(2) . .
N3 C22 H22A 109.6 . .
N3 C22 H22B 109.6 . .
C21 C22 H22A 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
N3 C23 H23A 109.4 . .
N3 C23 H23B 109.4 . .
N3 C23 C24 111.11(19) . .
H23A C23 H23B 108.0 . .
C24 C23 H23A 109.4 . .
C24 C23 H23B 109.4 . .
N2 C24 C23 109.0(2) . .
N2 C24 H24A 109.9 . .
N2 C24 H24B 109.9 . .
C23 C24 H24A 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O8 C26 C27 113.9(2) . .
O9 C26 O8 125.2(2) . .
O9 C26 C27 120.9(2) . .
C28 C27 C26 119.8(2) . .
C28 C27 C29 119.2(2) . .
C29 C27 C26 121.0(2) . .
C27 C28 H28 119.9 . .
C27 C28 C29 120.2(2) . 2_665
C29 C28 H28 119.9 2_665 .
C27 C29 H29 119.7 . .
C28 C29 C27 120.5(2) 2_665 .
C28 C29 H29 119.7 2_665 .
H1WA O1W H1WB 109.5 . .
H2WA O2W H2WB 94.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9406(18) .
Zn1 O5 1.9539(18) .
Zn1 O7 1.9797(15) .
Zn1 O8 1.9108(17) .
F1 C19 1.345(3) .
O1 C7 1.267(3) .
O2 C7 1.229(3) .
O5 C9 1.274(3) .
O6 C9 1.230(3) .
O7 C11 1.269(3) .
O8 C26 1.275(3) .
O9 C26 1.218(3) .
N1 C13 1.385(3) .
N1 C14 1.339(3) .
N1 C15 1.487(3) .
N2 C18 1.403(3) .
N2 C21 1.471(3) .
N2 C24 1.464(3) .
N3 H3 0.9100 .
N3 C22 1.489(3) .
N3 C23 1.480(3) .
N3 C25 1.481(3) .
C1 C2 1.381(4) .
C1 C3 1.388(3) .
C1 C7 1.504(3) .
C2 H2 0.9300 .
C2 C3 1.380(3) 2_656
C3 C2 1.380(3) 2_656
C3 H3A 0.9300 .
C9 C10 1.507(3) .
C10 C11 1.417(3) .
C10 C14 1.374(3) .
C11 C12 1.452(3) .
C12 C13 1.408(3) .
C12 C20 1.401(3) .
C13 C17 1.402(3) .
C14 H14 0.9300 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.506(3) .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 H17 0.9300 .
C17 C18 1.366(3) .
C18 C19 1.424(3) .
C19 C20 1.347(3) .
C20 H20 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 C22 1.509(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C23 C24 1.507(3) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.511(3) .
C27 C28 1.383(3) .
C27 C29 1.385(3) .
C28 H28 0.9300 .
C28 C29 1.384(3) 2_665
C29 C28 1.384(3) 2_665
C29 H29 0.9300 .
O1W H1WA 0.8498 .
O1W H1WB 0.8500 .
O2W H2WA 0.9140 .
O2W H2WB 0.9974 .
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
Zn1 O1 C7 O2 6.5(3) . . . .
Zn1 O1 C7 C1 -171.85(15) . . . .
Zn1 O5 C9 O6 177.40(18) . . . .
Zn1 O5 C9 C10 -2.6(3) . . . .
Zn1 O7 C11 C10 5.5(3) . . . .
Zn1 O7 C11 C12 -174.18(14) . . . .
Zn1 O8 C26 O9 8.6(4) . . . .
Zn1 O8 C26 C27 -170.77(17) . . . .
F1 C19 C20 C12 -177.0(2) . . . .
O1 Zn1 O5 C9 107.3(2) . . . .
O1 Zn1 O7 C11 -127.22(18) . . . .
O1 Zn1 O8 C26 -156.5(2) . . . .
O5 Zn1 O1 C7 54.92(19) . . . .
O5 Zn1 O7 C11 -6.18(18) . . . .
O5 Zn1 O8 C26 68.9(2) . . . .
O5 C9 C10 C11 -0.3(3) . . . .
O5 C9 C10 C14 179.9(2) . . . .
O6 C9 C10 C11 179.7(2) . . . .
O6 C9 C10 C14 -0.2(3) . . . .
O7 Zn1 O1 C7 154.92(17) . . . .
O7 Zn1 O5 C9 5.0(2) . . . .
O7 Zn1 O8 C26 -41.8(2) . . . .
O7 C11 C12 C13 179.9(2) . . . .
O7 C11 C12 C20 1.1(3) . . . .
O8 Zn1 O1 C7 -75.10(19) . . . .
O8 Zn1 O5 C9 -123.5(2) . . . .
O8 Zn1 O7 C11 112.87(18) . . . .
O8 C26 C27 C28 -179.6(2) . . . .
O8 C26 C27 C29 -1.5(4) . . . .
O9 C26 C27 C28 1.0(4) . . . .
O9 C26 C27 C29 179.1(3) . . . .
N1 C13 C17 C18 -179.1(2) . . . .
N2 C18 C19 F1 2.7(3) . . . .
N2 C18 C19 C20 -174.8(2) . . . .
N2 C21 C22 N3 56.9(3) . . . .
N3 C23 C24 N2 -58.7(3) . . . .
C2 C1 C3 C2 0.8(4) . . . 2_656
C2 C1 C7 O1 -12.1(3) . . . .
C2 C1 C7 O2 169.6(3) . . . .
C3 C1 C2 C3 -0.8(4) . . . 2_656
C3 C1 C7 O1 164.3(2) . . . .
C3 C1 C7 O2 -14.0(4) . . . .
C7 C1 C2 C3 175.6(2) . . . 2_656
C7 C1 C3 C2 -175.7(2) . . . 2_656
C9 C10 C11 O7 -1.4(4) . . . .
C9 C10 C11 C12 178.3(2) . . . .
C9 C10 C14 N1 -178.6(2) . . . .
C10 C11 C12 C13 0.2(3) . . . .
C10 C11 C12 C20 -178.6(2) . . . .
C11 C10 C14 N1 1.6(3) . . . .
C11 C12 C13 N1 2.0(3) . . . .
C11 C12 C13 C17 -177.8(2) . . . .
C11 C12 C20 C19 177.2(2) . . . .
C12 C13 C17 C18 0.7(3) . . . .
C13 N1 C14 C10 0.7(3) . . . .
C13 N1 C15 C16 80.5(3) . . . .
C13 C12 C20 C19 -1.6(3) . . . .
C13 C17 C18 N2 174.0(2) . . . .
C13 C17 C18 C19 -1.8(3) . . . .
C14 N1 C13 C12 -2.5(3) . . . .
C14 N1 C13 C17 177.3(2) . . . .
C14 N1 C15 C16 -93.9(2) . . . .
C14 C10 C11 O7 178.4(2) . . . .
C14 C10 C11 C12 -1.9(3) . . . .
C15 N1 C13 C12 -176.8(2) . . . .
C15 N1 C13 C17 3.0(3) . . . .
C15 N1 C14 C10 175.2(2) . . . .
C17 C18 C19 F1 178.8(2) . . . .
C17 C18 C19 C20 1.3(4) . . . .
C18 N2 C21 C22 165.0(2) . . . .
C18 N2 C24 C23 -164.6(2) . . . .
C18 C19 C20 C12 0.4(4) . . . .
C20 C12 C13 N1 -179.17(19) . . . .
C20 C12 C13 C17 1.0(3) . . . .
C21 N2 C18 C17 118.5(3) . . . .
C21 N2 C18 C19 -65.7(3) . . . .
C21 N2 C24 C23 61.2(3) . . . .
C22 N3 C23 C24 55.5(3) . . . .
C23 N3 C22 C21 -54.1(3) . . . .
C24 N2 C18 C17 -12.7(3) . . . .
C24 N2 C18 C19 163.1(2) . . . .
C24 N2 C21 C22 -61.1(3) . . . .
C25 N3 C22 C21 -179.0(2) . . . .
C25 N3 C23 C24 -178.9(2) . . . .
C26 C27 C28 C29 177.8(2) . . . 2_665
C26 C27 C29 C28 -177.8(2) . . . 2_665
C28 C27 C29 C28 0.3(4) . . . 2_665
C29 C27 C28 C29 -0.3(4) . . . 2_665
