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#$Date: 2023-05-02 11:08:06 +0300 (Tue, 02 May 2023) $
#$Revision: 282937 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/71/8107116.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_8107116
loop_
_publ_author_name
'Hu, Yong-Jun'
'Zhu, Ling'
'An, Zhe'
'Zhou, Tian'
_publ_section_title
;
 Crystal structure of bis(biphenyl-2,2′-dicarboxylato-κ2
 O:O′)-bis(1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-1,4-dihydroquinoline-3-carboxylato-κ2
 O,O′)dizinc(II)2.5 hydrate, C62H57N6Zn2O16.5F2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1111
_journal_page_last               1113
_journal_paper_doi               10.1515/ncrs-2016-0080
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C62 H52 F2 N6 O14 Zn2, 2.5(H2 O)'
_chemical_formula_sum            'C62 H57 F2 N6 O16.5 Zn2'
_chemical_formula_weight         1318.88
_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                112.473(3)
_cell_angle_beta                 105.835(4)
_cell_angle_gamma                91.309(4)
_cell_formula_units_Z            1
_cell_length_a                   10.026(4)
_cell_length_b                   12.064(4)
_cell_length_c                   13.385(5)
_cell_measurement_reflns_used    8785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.720
_cell_measurement_theta_min      2.300
_cell_volume                     1424.5(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0142
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11392
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.61
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.8361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadsbs
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             681
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0266
_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)+(0.0338P)²+0.6381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0707
_reflns_number_gt                4645
_reflns_number_total             4995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2016-0080_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        1424.4(9)
_cod_original_formula_sum        'C62 H57 F2 N6 O16.50 Zn2'
_cod_database_code               8107116
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O9(0.25) H9A(0.25) H9B(0.25)
3.a Riding coordinates:
 O8(H8A,H8B), O9(H9A,H9B)
3.b Ternary CH refined with riding coordinates:
 C4(H4)
3.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C17(H17A,H17B), C14(H14A,H14B), C16(H16A,H16B), C5(H5A,H5B),
 C15(H15A,H15B), C6(H6A,H6B)
3.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C13(H13), C26(H26), C29(H29), C20(H20), C28(H28), C23(H23),
 C27(H27), C21(H21), C22(H22)
;
_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 0.30329(2) 0.821458(17) 0.308707(16) 0.03077(8) Uani 1 d . . .
F1 F 0.38499(14) 0.36177(11) -0.14962(11) 0.0579(4) Uani 1 d . . .
O1 O 0.26558(14) 0.67334(11) 0.16512(10) 0.0366(3) Uani 1 d . . .
O2 O 0.13728(13) 0.78109(11) 0.34279(10) 0.0364(3) Uani 1 d . . .
O4 O 0.47284(15) 0.79303(17) 0.39991(14) 0.0592(4) Uani 1 d . . .
O7 O 0.34880(17) 0.94095(13) 0.25689(14) 0.0526(4) Uani 1 d . . .
O5 O 0.41183(17) 0.77971(15) 0.54231(12) 0.0553(4) Uani 1 d . . .
N1 N 0.00863(15) 0.36159(12) 0.08186(12) 0.0268(3) Uani 1 d . . .
O3 O -0.01587(18) 0.65017(13) 0.34816(13) 0.0549(4) Uani 1 d . . .
N2 N 0.22660(16) 0.14514(13) -0.20959(12) 0.0329(3) Uani 1 d . . .
O6 O 0.77815(19) 0.93254(14) 0.65841(16) 0.0638(5) Uani 1 d . . .
N3 N 0.22768(16) -0.07527(13) -0.39387(12) 0.0315(3) Uani 1 d . . .
H3A H 0.1342 -0.0990 -0.4344 0.038 Uiso 1 calc . . R
H3B H 0.2771 -0.1325 -0.4300 0.038 Uiso 1 calc . . R
O8 O 0.03333(17) 0.19102(17) 0.44614(15) 0.0741(6) Uani 1 d . . .
H8A H 0.1067 0.1772 0.4230 0.111 Uiso 1 d . . R
H8B H 0.0562 0.2523 0.5118 0.111 Uiso 1 d . . R
C2 C 0.09000(17) 0.57267(15) 0.20450(13) 0.0263(3) Uani 1 d . . .
C9 C 0.10293(17) 0.35929(15) 0.02125(13) 0.0256(3) Uani 1 d . . .
C8 C 0.18884(17) 0.46751(15) 0.05126(13) 0.0262(3) Uani 1 d . . .
C3 C 0.00474(18) 0.46509(15) 0.16739(14) 0.0280(4) Uani 1 d . . .
H3 H -0.0624 0.4638 0.2053 0.034 Uiso 1 calc . . R
C7 C 0.18536(17) 0.57882(15) 0.14439(13) 0.0262(3) Uani 1 d . . .
C10 C 0.11009(18) 0.25238(15) -0.06828(14) 0.0291(4) Uani 1 d . . .
H10 H 0.0498 0.1803 -0.0883 0.035 Uiso 1 calc . . R
C11 C 0.20408(18) 0.25077(16) -0.12774(14) 0.0308(4) Uani 1 d . . .
C1 C 0.06898(18) 0.67497(16) 0.30580(15) 0.0311(4) Uani 1 d . . .
C4 C -0.09302(18) 0.25478(15) 0.04652(15) 0.0316(4) Uani 1 d . . .
H4 H -0.1671 0.2330 -0.0279 0.038 Uiso 1 calc . . R
C18 C 0.48672(19) 0.75909(16) 0.48037(15) 0.0326(4) Uani 1 d . . .
C25 C 0.63621(18) 0.74714(16) 0.70810(16) 0.0345(4) Uani 1 d . . .
C30 C 0.65166(18) 0.87447(16) 0.76301(15) 0.0317(4) Uani 1 d . . .
C24 C 0.66684(19) 0.67753(16) 0.59983(17) 0.0358(4) Uani 1 d . . .
C19 C 0.60201(18) 0.68378(15) 0.49558(16) 0.0329(4) Uani 1 d . . .
C13 C 0.28260(19) 0.46613(16) -0.01066(15) 0.0328(4) Uani 1 d . . .
H13 H 0.3417 0.5382 0.0075 0.039 Uiso 1 calc . . R
C12 C 0.28828(19) 0.36192(17) -0.09600(15) 0.0355(4) Uani 1 d . . .
C17 C 0.1733(2) 0.02918(16) -0.21437(15) 0.0358(4) Uani 1 d . . .
H17A H 0.0714 0.0092 -0.2544 0.043 Uiso 1 calc . . R
H17B H 0.1888 0.0337 -0.1365 0.043 Uiso 1 calc . . R
C31 C 0.69956(19) 0.95858(15) 0.71629(15) 0.0325(4) Uani 1 d . . .
C14 C 0.2024(2) 0.14110(17) -0.32483(16) 0.0394(4) Uani 1 d . . .
H14A H 0.2387 0.2208 -0.3195 0.047 Uiso 1 calc . . R
H14B H 0.1006 0.1243 -0.3649 0.047 Uiso 1 calc . . R
C16 C 0.2498(2) -0.06821(17) -0.27717(16) 0.0390(4) Uani 1 d . . .
H16A H 0.3512 -0.0492 -0.2354 0.047 Uiso 1 calc . . R
H16B H 0.2147 -0.1476 -0.2810 0.047 Uiso 1 calc . . R
C5 C -0.1382(2) 0.22927(19) 0.13355(19) 0.0477(5) Uani 1 d . . .
H5A H -0.2373 0.1953 0.1135 0.057 Uiso 1 calc . . R
H5B H -0.0952 0.2851 0.2141 0.057 Uiso 1 calc . . R
C26 C 0.5907(2) 0.6794(2) 0.76030(19) 0.0508(5) Uani 1 d . . .
H26 H 0.5797 0.5935 0.7246 0.061 Uiso 1 calc . . R
C29 C 0.6212(2) 0.92704(19) 0.86541(16) 0.0417(4) Uani 1 d . . .
H29 H 0.6310 1.0128 0.9021 0.050 Uiso 1 calc . . R
C20 C 0.6381(2) 0.61105(19) 0.4001(2) 0.0507(5) Uani 1 d . . .
H20 H 0.5963 0.6163 0.3296 0.061 Uiso 1 calc . . R
C15 C 0.2744(2) 0.04421(17) -0.39129(17) 0.0403(4) Uani 1 d . . .
H15A H 0.2520 0.0392 -0.4698 0.048 Uiso 1 calc . . R
H15B H 0.3772 0.0654 -0.3558 0.048 Uiso 1 calc . . R
C28 C 0.5772(2) 0.8569(2) 0.91479(19) 0.0540(6) Uani 1 d . . .
H28 H 0.5580 0.8943 0.9850 0.065 Uiso 1 calc . . R
C6 C -0.0473(2) 0.15064(19) 0.0742(2) 0.0494(5) Uani 1 d . . .
H6A H 0.0519 0.1578 0.1179 0.059 Uiso 1 calc . . R
H6B H -0.0903 0.0680 0.0173 0.059 Uiso 1 calc . . R
C23 C 0.7629(2) 0.5958(2) 0.6022(2) 0.0581(6) Uani 1 d . . .
H23 H 0.8072 0.5905 0.6724 0.070 Uiso 1 calc . . R
C27 C 0.5615(3) 0.7326(2) 0.8614(2) 0.0601(7) Uani 1 d . . .
H27 H 0.5305 0.6838 0.8942 0.072 Uiso 1 calc . . R
C21 C 0.7345(3) 0.5309(2) 0.4065(3) 0.0707(8) Uani 1 d . . .
H21 H 0.7576 0.4817 0.3406 0.085 Uiso 1 calc . . R
C22 C 0.7958(3) 0.5228(2) 0.5074(3) 0.0755(9) Uani 1 d . . .
H22 H 0.8605 0.4673 0.5119 0.091 Uiso 1 calc . . R
O9 O 0.5504(15) 0.2242(15) -0.0719(12) 0.161(6) Uani 0.25 d . . .
H9A H 0.6227 0.2619 -0.0756 0.242 Uiso 0.25 d . . R
H9B H 0.4750 0.2513 -0.0982 0.242 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 0.0033 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'
F F 0.0171 0.0103 '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
O2 Zn1 O1 94.76(5) . .
O4 Zn1 O1 100.65(7) . .
O4 Zn1 O2 113.16(6) . .
O7 Zn1 O1 99.51(7) . .
O7 Zn1 O2 131.63(6) . .
O7 Zn1 O4 109.15(7) . .
C7 O1 Zn1 122.28(11) . .
C1 O2 Zn1 126.31(11) . .
C18 O4 Zn1 127.77(13) . .
C31 O7 Zn1 121.28(13) 2_676 .
C9 N1 C4 120.12(13) . .
C3 N1 C9 119.74(14) . .
C3 N1 C4 119.95(14) . .
C11 N2 C17 117.79(14) . .
C11 N2 C14 117.13(15) . .
C17 N2 C14 110.89(14) . .
H3A N3 H3B 108.0 . .
C16 N3 H3A 109.4 . .
C16 N3 H3B 109.4 . .
C16 N3 C15 110.95(14) . .
C15 N3 H3A 109.4 . .
C15 N3 H3B 109.4 . .
H8A O8 H8B 109.5 . .
C3 C2 C7 118.29(15) . .
C3 C2 C1 115.10(15) . .
C7 C2 C1 126.59(15) . .
N1 C9 C8 118.01(14) . .
N1 C9 C10 121.14(15) . .
C8 C9 C10 120.84(15) . .
C9 C8 C7 122.10(15) . .
C9 C8 C13 118.25(15) . .
C13 C8 C7 119.65(15) . .
N1 C3 C2 125.28(15) . .
N1 C3 H3 117.4 . .
C2 C3 H3 117.4 . .
O1 C7 C2 125.45(15) . .
O1 C7 C8 118.08(15) . .
C2 C7 C8 116.47(15) . .
C9 C10 H10 119.6 . .
C11 C10 C9 120.79(16) . .
C11 C10 H10 119.6 . .
N2 C11 C12 119.34(15) . .
C10 C11 N2 123.58(16) . .
C10 C11 C12 116.89(15) . .
O2 C1 C2 120.03(15) . .
O3 C1 O2 123.33(16) . .
O3 C1 C2 116.64(16) . .
N1 C4 H4 115.4 . .
N1 C4 C5 119.50(16) . .
N1 C4 C6 119.75(16) . .
C5 C4 H4 115.4 . .
C5 C4 C6 60.07(14) . .
C6 C4 H4 115.4 . .
O4 C18 C19 115.62(17) . .
O5 C18 O4 125.19(18) . .
O5 C18 C19 119.14(16) . .
C30 C25 C24 125.76(17) . .
C26 C25 C30 117.55(19) . .
C26 C25 C24 116.67(18) . .
C25 C30 C31 123.20(17) . .
C29 C30 C25 119.32(17) . .
C29 C30 C31 117.48(17) . .
C19 C24 C25 125.05(16) . .
C23 C24 C25 116.98(19) . .
C23 C24 C19 117.9(2) . .
C24 C19 C18 122.53(16) . .
C20 C19 C18 118.28(19) . .
C20 C19 C24 119.03(19) . .
C8 C13 H13 120.1 . .
C12 C13 C8 119.84(16) . .
C12 C13 H13 120.1 . .
F1 C12 C11 118.05(15) . .
C13 C12 F1 118.46(16) . .
C13 C12 C11 123.37(16) . .
N2 C17 H17A 110.0 . .
N2 C17 H17B 110.0 . .
N2 C17 C16 108.66(15) . .
H17A C17 H17B 108.3 . .
C16 C17 H17A 110.0 . .
C16 C17 H17B 110.0 . .
O7 C31 C30 114.31(16) 2_676 .
O6 C31 O7 123.02(18) . 2_676
O6 C31 C30 122.68(17) . .
N2 C14 H14A 109.5 . .
N2 C14 H14B 109.5 . .
N2 C14 C15 110.74(16) . .
H14A C14 H14B 108.1 . .
C15 C14 H14A 109.5 . .
C15 C14 H14B 109.5 . .
N3 C16 C17 110.36(15) . .
N3 C16 H16A 109.6 . .
N3 C16 H16B 109.6 . .
C17 C16 H16A 109.6 . .
C17 C16 H16B 109.6 . .
H16A C16 H16B 108.1 . .
C4 C5 H5A 117.8 . .
C4 C5 H5B 117.8 . .
C4 C5 C6 59.99(13) . .
H5A C5 H5B 114.9 . .
C6 C5 H5A 117.8 . .
C6 C5 H5B 117.8 . .
C25 C26 H26 118.8 . .
C27 C26 C25 122.4(2) . .
C27 C26 H26 118.8 . .
C30 C29 H29 119.3 . .
C28 C29 C30 121.4(2) . .
C28 C29 H29 119.3 . .
C19 C20 H20 119.5 . .
C21 C20 C19 121.1(2) . .
C21 C20 H20 119.5 . .
N3 C15 C14 110.20(15) . .
N3 C15 H15A 109.6 . .
N3 C15 H15B 109.6 . .
C14 C15 H15A 109.6 . .
C14 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
C29 C28 H28 120.3 . .
C27 C28 C29 119.5(2) . .
C27 C28 H28 120.3 . .
C4 C6 C5 59.93(13) . .
C4 C6 H6A 117.8 . .
C4 C6 H6B 117.8 . .
C5 C6 H6A 117.8 . .
C5 C6 H6B 117.8 . .
H6A C6 H6B 114.9 . .
C24 C23 H23 118.7 . .
C22 C23 C24 122.7(3) . .
C22 C23 H23 118.7 . .
C26 C27 C28 119.8(2) . .
C26 C27 H27 120.1 . .
C28 C27 H27 120.1 . .
C20 C21 H21 120.0 . .
C22 C21 C20 120.1(2) . .
C22 C21 H21 120.0 . .
C23 C22 H22 120.4 . .
C21 C22 C23 119.2(2) . .
C21 C22 H22 120.4 . .
H9A O9 H9B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9941(13) .
Zn1 O2 1.9397(14) .
Zn1 O4 1.9265(15) .
Zn1 O7 1.9168(15) .
F1 C12 1.354(2) .
O1 C7 1.272(2) .
O2 C1 1.282(2) .
O4 C18 1.267(2) .
O7 C31 1.274(2) 2_676
O5 C18 1.226(2) .
N1 C9 1.398(2) .
N1 C3 1.343(2) .
N1 C4 1.461(2) .
O3 C1 1.231(2) .
N2 C11 1.399(2) .
N2 C17 1.458(2) .
N2 C14 1.476(2) .
O6 C31 1.216(2) .
N3 H3A 0.9200 .
N3 H3B 0.9200 .
N3 C16 1.485(2) .
N3 C15 1.490(2) .
O8 H8A 0.8699 .
O8 H8B 0.8701 .
C2 C3 1.374(2) .
C2 C7 1.424(2) .
C2 C1 1.515(2) .
C9 C8 1.402(2) .
C9 C10 1.405(2) .
C8 C7 1.451(2) .
C8 C13 1.409(2) .
C3 H3 0.9500 .
C10 H10 0.9500 .
C10 C11 1.386(2) .
C11 C12 1.417(3) .
C4 H4 1.0000 .
C4 C5 1.487(3) .
C4 C6 1.488(3) .
C18 C19 1.505(3) .
C25 C30 1.410(3) .
C25 C24 1.491(3) .
C25 C26 1.399(3) .
C30 C31 1.509(3) .
C30 C29 1.395(3) .
C24 C19 1.401(3) .
C24 C23 1.397(3) .
C19 C20 1.394(3) .
C13 H13 0.9500 .
C13 C12 1.353(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C16 1.521(2) .
C31 O7 1.274(2) 2_676
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C14 C15 1.508(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.489(3) .
C26 H26 0.9500 .
C26 C27 1.375(4) .
C29 H29 0.9500 .
C29 C28 1.385(3) .
C20 H20 0.9500 .
C20 C21 1.392(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C28 H28 0.9500 .
C28 C27 1.375(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C23 H23 0.9500 .
C23 C22 1.372(4) .
C27 H27 0.9500 .
C21 H21 0.9500 .
C21 C22 1.363(4) .
C22 H22 0.9500 .
O9 H9A 0.8698 .
O9 H9B 0.8699 .
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 C2 14.4(2) . . . .
Zn1 O1 C7 C8 -166.29(11) . . . .
Zn1 O2 C1 O3 163.71(15) . . . .
Zn1 O2 C1 C2 -16.7(2) . . . .
Zn1 O4 C18 O5 -28.5(3) . . . .
Zn1 O4 C18 C19 149.10(15) . . . .
O1 Zn1 O2 C1 22.55(15) . . . .
O1 Zn1 O4 C18 -104.26(19) . . . .
O1 Zn1 O7 C31 136.21(16) . . . 2_676
O2 Zn1 O1 C7 -20.65(14) . . . .
O2 Zn1 O4 C18 -4.3(2) . . . .
O2 Zn1 O7 C31 31.0(2) . . . 2_676
O4 Zn1 O1 C7 94.01(14) . . . .
O4 Zn1 O2 C1 -81.19(16) . . . .
O4 Zn1 O7 C31 -118.92(16) . . . 2_676
O4 C18 C19 C24 155.03(18) . . . .
O4 C18 C19 C20 -29.7(2) . . . .
O7 Zn1 O1 C7 -154.27(14) . . . .
O7 Zn1 O2 C1 129.76(15) . . . .
O7 Zn1 O4 C18 151.66(18) . . . .
O5 C18 C19 C24 -27.2(3) . . . .
O5 C18 C19 C20 148.09(19) . . . .
N1 C9 C8 C7 2.0(2) . . . .
N1 C9 C8 C13 -179.07(15) . . . .
N1 C9 C10 C11 -179.83(15) . . . .
N1 C4 C5 C6 -109.40(19) . . . .
N1 C4 C6 C5 109.00(19) . . . .
N2 C11 C12 F1 2.1(3) . . . .
N2 C11 C12 C13 -173.83(18) . . . .
N2 C17 C16 N3 -59.3(2) . . . .
N2 C14 C15 N3 55.6(2) . . . .
C9 N1 C3 C2 -1.7(3) . . . .
C9 N1 C4 C5 148.01(17) . . . .
C9 N1 C4 C6 77.7(2) . . . .
C9 C8 C7 O1 -179.17(15) . . . .
C9 C8 C7 C2 0.2(2) . . . .
C9 C8 C13 C12 -0.4(3) . . . .
C9 C10 C11 N2 173.19(16) . . . .
C9 C10 C11 C12 -1.8(3) . . . .
C8 C9 C10 C11 1.2(3) . . . .
C8 C13 C12 F1 -176.26(17) . . . .
C8 C13 C12 C11 -0.3(3) . . . .
C3 N1 C9 C8 -1.3(2) . . . .
C3 N1 C9 C10 179.68(15) . . . .
C3 N1 C4 C5 -37.0(2) . . . .
C3 N1 C4 C6 -107.3(2) . . . .
C3 C2 C7 O1 176.33(16) . . . .
C3 C2 C7 C8 -3.0(2) . . . .
C3 C2 C1 O2 -175.78(16) . . . .
C3 C2 C1 O3 3.8(2) . . . .
C7 C2 C3 N1 3.9(3) . . . .
C7 C2 C1 O2 2.7(3) . . . .
C7 C2 C1 O3 -177.76(17) . . . .
C7 C8 C13 C12 178.60(17) . . . .
C10 C9 C8 C7 -179.02(15) . . . .
C10 C9 C8 C13 -0.1(2) . . . .
C10 C11 C12 F1 177.35(16) . . . .
C10 C11 C12 C13 1.4(3) . . . .
C11 N2 C17 C16 -160.62(16) . . . .
C11 N2 C14 C15 161.23(16) . . . .
C1 C2 C3 N1 -177.52(15) . . . .
C1 C2 C7 O1 -2.1(3) . . . .
C1 C2 C7 C8 178.64(15) . . . .
C4 N1 C9 C8 173.69(15) . . . .
C4 N1 C9 C10 -5.3(2) . . . .
C4 N1 C3 C2 -176.69(16) . . . .
C18 C19 C20 C21 -173.94(18) . . . .
C25 C30 C31 O7 150.29(18) . . . 2_676
C25 C30 C31 O6 -30.0(3) . . . .
C25 C30 C29 C28 0.5(3) . . . .
C25 C24 C19 C18 -3.0(3) . . . .
C25 C24 C19 C20 -178.28(17) . . . .
C25 C24 C23 C22 177.3(2) . . . .
C25 C26 C27 C28 -0.2(4) . . . .
C30 C25 C24 C19 -59.7(3) . . . .
C30 C25 C24 C23 123.5(2) . . . .
C30 C25 C26 C27 0.0(3) . . . .
C30 C29 C28 C27 -0.7(3) . . . .
C24 C25 C30 C31 1.4(3) . . . .
C24 C25 C30 C29 -178.82(17) . . . .
C24 C25 C26 C27 178.8(2) . . . .
C24 C19 C20 C21 1.5(3) . . . .
C24 C23 C22 C21 1.0(4) . . . .
C19 C24 C23 C22 0.3(3) . . . .
C19 C20 C21 C22 -0.3(4) . . . .
C13 C8 C7 O1 1.9(2) . . . .
C13 C8 C7 C2 -178.76(15) . . . .
C17 N2 C11 C10 -14.3(3) . . . .
C17 N2 C11 C12 160.54(17) . . . .
C17 N2 C14 C15 -59.6(2) . . . .
C31 C30 C29 C28 -179.73(18) . . . .
C14 N2 C11 C10 121.97(19) . . . .
C14 N2 C11 C12 -63.2(2) . . . .
C14 N2 C17 C16 60.5(2) . . . .
C16 N3 C15 C14 -54.9(2) . . . .
C26 C25 C30 C31 -179.89(17) . . . .
C26 C25 C30 C29 -0.1(3) . . . .
C26 C25 C24 C19 121.6(2) . . . .
C26 C25 C24 C23 -55.2(2) . . . .
C29 C30 C31 O7 -29.5(2) . . . 2_676
C29 C30 C31 O6 150.2(2) . . . .
C29 C28 C27 C26 0.6(3) . . . .
C20 C21 C22 C23 -1.0(4) . . . .
C15 N3 C16 C17 57.1(2) . . . .
C23 C24 C19 C18 173.76(17) . . . .
C23 C24 C19 C20 -1.5(3) . . . .
