#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/75/2227580.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_2227580
loop_
_publ_author_name
'Kang, Xin-Ping'
'An, Zhe'
'Kasimu, Rena'
_publ_section_title
;
 Poly[[[[1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylato]cadmium]-μ-benzene-1,4-dicarboxylato]
 trihydrate]
;
_journal_coeditor_code           HB5699
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1490
_journal_page_last               m1491
_journal_paper_doi               10.1107/S160053681004328X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C17 H18 F2 N3 O3) (C8 H4 O4)], 3H2 O'
_chemical_formula_moiety         'C25 H22 Cd F2 N3 O7, 3(H2 O)'
_chemical_formula_sum            'C25 H28 Cd F2 N3 O10'
_chemical_formula_weight         680.90
_chemical_name_systematic
;
Poly[[[[1-ethyl-6,8-difluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-
dihydroquinoline-3-carboxylato]cadmium(II)]-μ-benzene-1,4-dicarboxylato]
trihydrate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                114.1380(10)
_cell_angle_beta                 103.4300(10)
_cell_angle_gamma                100.2950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7924(7)
_cell_length_b                   11.9788(8)
_cell_length_c                   13.3981(9)
_cell_measurement_reflns_used    6498
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      1.77
_cell_volume                     1327.00(16)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6581
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.756
_refine_diff_density_min         -0.813
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0439
_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)+(0.0770P)²+3.3034P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1351
_reflns_number_gt                4108
_reflns_number_total             4624
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5699.cif
_cod_data_source_block           I
_cod_database_code               2227580
_cod_database_fobs_code          2227580
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.60296(4) 0.51272(3) 0.66873(3) 0.02772(15) Uani d . 1 . .
F F1 0.7760(5) 0.0511(4) 0.2452(3) 0.0572(10) Uani d . 1 . .
F F2 0.7085(5) -0.1943(3) 0.4378(3) 0.0528(9) Uani d . 1 . .
N N1 0.6840(5) 0.0195(4) 0.6257(4) 0.0319(9) Uani d . 1 . .
N N2 0.7709(6) -0.1778(5) 0.2569(4) 0.0469(12) Uani d . 1 . .
N N3 0.7833(7) -0.4099(5) 0.0884(5) 0.0608(16) Uani d . 1 . .
H H3A 0.8174 -0.4574 0.0387 0.073 Uiso calc R 1 . .
O O1 0.5949(5) 0.4247(4) 0.7917(3) 0.0419(9) Uani d . 1 . .
O O2 0.6845(5) 0.3373(4) 0.8987(3) 0.0499(11) Uani d . 1 . .
O O3 0.6497(5) 0.3294(3) 0.5729(3) 0.0384(9) Uani d . 1 . .
O O4 0.8541(4) 0.6499(4) 0.8163(4) 0.0457(10) Uani d . 1 . .
O O5 0.6668(4) 0.7265(4) 0.8070(4) 0.0501(11) Uani d . 1 . .
O O6 0.3731(4) 0.5173(4) 0.6448(4) 0.0480(10) Uani d . 1 . .
O O7 0.3361(4) 0.4186(4) 0.4565(3) 0.0381(9) Uani d . 1 . .
O O8 1.0201(6) -0.3309(6) 0.0299(5) 0.0805(17) Uani d . 1 . .
H H8A 1.1082 -0.3335 0.0399 0.121 Uiso d R 1 . .
H H8B 0.9839 -0.3370 -0.0370 0.121 Uiso d R 1 . .
O O9 0.4490(9) -0.1577(9) 0.8478(8) 0.147(4) Uani d . 1 . .
H H9A 0.5155 -0.1934 0.8367 0.220 Uiso d R 1 . .
H H9B 0.4402 -0.1481 0.9123 0.220 Uiso d R 1 . .
O O10 0.5836(11) 0.1231(9) 0.9489(9) 0.142(3) Uani d . 1 . .
H H5O 0.6181 0.1897 0.9428 0.213 Uiso d R 1 . .
H H6O 0.5537 0.0588 0.8811 0.213 Uiso d R 1 . .
C C1 0.6442(6) 0.3397(5) 0.8035(4) 0.0346(12) Uani d . 1 . .
C C2 0.6576(6) 0.2330(5) 0.6991(4) 0.0303(11) Uani d . 1 . .
C C3 0.6622(6) 0.2386(5) 0.5956(4) 0.0302(11) Uani d . 1 . .
C C4 0.6902(6) 0.1292(5) 0.5103(4) 0.0294(10) Uani d . 1 . .
C C5 0.7112(6) 0.1352(5) 0.4121(5) 0.0360(12) Uani d . 1 . .
H H5 0.7033 0.2059 0.4011 0.043 Uiso calc R 1 . .
C C6 0.7428(7) 0.0384(6) 0.3335(5) 0.0396(13) Uani d . 1 . .
C C7 0.7459(6) -0.0757(5) 0.3398(4) 0.0363(12) Uani d . 1 . .
C C8 0.7193(6) -0.0807(5) 0.4357(4) 0.0344(12) Uani d . 1 . .
C C9 0.6984(6) 0.0206(5) 0.5248(4) 0.0298(10) Uani d . 1 . .
C C10 0.6692(6) 0.1241(5) 0.7075(4) 0.0324(11) Uani d . 1 . .
H H10 0.6666 0.1227 0.7760 0.039 Uiso calc R 1 . .
C C11 0.7087(7) -0.0836(5) 0.6569(5) 0.0432(14) Uani d . 1 . .
H H11A 0.6522 -0.1672 0.5909 0.052 Uiso calc R 1 . .
H H11B 0.6741 -0.0756 0.7210 0.052 Uiso calc R 1 . .
C C12 0.8695(7) -0.0743(6) 0.6911(6) 0.0514(16) Uani d . 1 . .
H H12A 0.9038 -0.0823 0.6276 0.077 Uiso calc R 1 . .
H H12B 0.8822 -0.1420 0.7096 0.077 Uiso calc R 1 . .
H H12C 0.9252 0.0075 0.7578 0.077 Uiso calc R 1 . .
C C13 0.7198(10) -0.2110(8) 0.1326(5) 0.075(3) Uani d . 1 . .
H H13A 0.6421 -0.1739 0.1176 0.090 Uiso calc R 1 . .
H H13B 0.8009 -0.1747 0.1139 0.090 Uiso calc R 1 . .
C C14 0.6651(10) -0.3490(8) 0.0593(6) 0.077(2) Uani d . 1 . .
H H14A 0.6393 -0.3686 -0.0218 0.092 Uiso calc R 1 . .
H H14B 0.5769 -0.3844 0.0712 0.092 Uiso calc R 1 . .
C C15 0.8317(11) -0.3763(7) 0.2137(7) 0.072(2) Uani d . 1 . .
H H15 0.7487 -0.4155 0.2302 0.086 Uiso calc R 1 . .
C C16 0.8786(9) -0.2384(7) 0.2861(6) 0.065(2) Uani d . 1 . .
H H16A 0.9699 -0.2010 0.2789 0.078 Uiso calc R 1 . .
H H16B 0.8990 -0.2196 0.3666 0.078 Uiso calc R 1 . .
C C17 0.9593(11) -0.4326(8) 0.2388(8) 0.076(3) Uani d . 1 . .
H H17A 1.0309 -0.4109 0.2061 0.113 Uiso calc R 1 . .
H H17B 0.9204 -0.5244 0.2044 0.113 Uiso calc R 1 . .
H H17C 1.0053 -0.3972 0.3213 0.113 Uiso calc R 1 . .
C C18 0.8017(6) 0.7408(5) 0.8452(4) 0.0354(12) Uani d . 1 . .
C C19 0.9057(6) 0.8760(5) 0.9286(4) 0.0316(11) Uani d . 1 . .
C C20 0.8504(6) 0.9742(5) 0.9815(5) 0.0378(12) Uani d . 1 . .
H H20 0.7497 0.9570 0.9688 0.045 Uiso calc R 1 . .
C C21 0.9451(6) 1.0990(5) 1.0537(5) 0.0368(12) Uani d . 1 . .
H H21 0.9081 1.1652 1.0898 0.044 Uiso calc R 1 . .
C C22 0.2939(5) 0.4741(5) 0.5409(5) 0.0325(11) Uani d . 1 . .
C C23 0.1424(5) 0.4880(5) 0.5192(4) 0.0282(10) Uani d . 1 . .
C C24 0.1114(6) 0.5848(5) 0.6051(5) 0.0343(11) Uani d . 1 . .
H H24 0.1860 0.6422 0.6753 0.041 Uiso calc R 1 . .
C C25 -0.0300(5) 0.5958(5) 0.5861(5) 0.0332(11) Uani d . 1 . .
H H25 -0.0498 0.6596 0.6442 0.040 Uiso calc R 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O6 Cd1 O3 . . 120.64(16) ?
O6 Cd1 O7 . 2_666 102.79(15) ?
O3 Cd1 O7 . 2_666 89.23(13) ?
O6 Cd1 O1 . . 91.71(16) ?
O3 Cd1 O1 . . 79.38(13) ?
O7 Cd1 O1 2_666 . 164.82(13) ?
O6 Cd1 O5 . . 84.71(16) ?
O3 Cd1 O5 . . 154.35(15) ?
O7 Cd1 O5 2_666 . 88.65(16) ?
O1 Cd1 O5 . . 97.27(15) ?
O6 Cd1 O4 . . 136.90(15) ?
O3 Cd1 O4 . . 100.57(14) ?
O7 Cd1 O4 2_666 . 88.88(14) ?
O1 Cd1 O4 . . 83.45(15) ?
O5 Cd1 O4 . . 53.83(14) ?
C10 N1 C9 . . 119.0(4) ?
C10 N1 C11 . . 117.2(4) ?
C9 N1 C11 . . 123.0(4) ?
C7 N2 C16 . . 122.9(5) ?
C7 N2 C13 . . 121.7(5) ?
C16 N2 C13 . . 113.6(5) ?
C15 N3 C14 . . 111.3(5) ?
C15 N3 H3A . . 124.3 ?
C14 N3 H3A . . 124.3 ?
C1 O1 Cd1 . . 132.5(3) ?
C3 O3 Cd1 . . 132.3(3) ?
C18 O4 Cd1 . . 87.0(3) ?
C18 O5 Cd1 . . 95.5(3) ?
C22 O6 Cd1 . . 114.2(4) ?
C22 O7 Cd1 . 2_666 129.7(3) ?
H8A O8 H8B . . 108.7 ?
H9A O9 H9B . . 108.4 ?
H5O O10 H6O . . 107.2 ?
O1 C1 O2 . . 123.6(5) ?
O1 C1 C2 . . 119.5(5) ?
O2 C1 C2 . . 117.0(5) ?
C10 C2 C3 . . 118.5(4) ?
C10 C2 C1 . . 116.5(4) ?
C3 C2 C1 . . 125.0(5) ?
O3 C3 C2 . . 126.5(4) ?
O3 C3 C4 . . 117.8(4) ?
C2 C3 C4 . . 115.6(4) ?
C9 C4 C5 . . 119.6(4) ?
C9 C4 C3 . . 122.0(5) ?
C5 C4 C3 . . 118.3(4) ?
C6 C5 C4 . . 120.1(5) ?
C6 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
C5 C6 F1 . . 119.3(5) ?
C5 C6 C7 . . 123.1(5) ?
F1 C6 C7 . . 117.6(5) ?
N2 C7 C8 . . 121.2(5) ?
N2 C7 C6 . . 123.6(5) ?
C8 C7 C6 . . 115.2(5) ?
F2 C8 C7 . . 116.0(4) ?
F2 C8 C9 . . 119.7(5) ?
C7 C8 C9 . . 124.2(5) ?
N1 C9 C8 . . 124.1(5) ?
N1 C9 C4 . . 118.6(4) ?
C8 C9 C4 . . 117.3(5) ?
N1 C10 C2 . . 125.9(5) ?
N1 C10 H10 . . 117.0 ?
C2 C10 H10 . . 117.0 ?
N1 C11 C12 . . 111.1(5) ?
N1 C11 H11A . . 109.4 ?
C12 C11 H11A . . 109.4 ?
N1 C11 H11B . . 109.4 ?
C12 C11 H11B . . 109.4 ?
H11A C11 H11B . . 108.0 ?
C11 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C11 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C14 C13 N2 . . 111.1(7) ?
C14 C13 H13A . . 109.4 ?
N2 C13 H13A . . 109.4 ?
C14 C13 H13B . . 109.4 ?
N2 C13 H13B . . 109.4 ?
H13A C13 H13B . . 108.0 ?
C13 C14 N3 . . 109.9(7) ?
C13 C14 H14A . . 109.7 ?
N3 C14 H14A . . 109.7 ?
C13 C14 H14B . . 109.7 ?
N3 C14 H14B . . 109.7 ?
H14A C14 H14B . . 108.2 ?
C16 C15 N3 . . 110.6(6) ?
C16 C15 C17 . . 110.9(8) ?
N3 C15 C17 . . 108.5(6) ?
C16 C15 H15 . . 108.9 ?
N3 C15 H15 . . 108.9 ?
C17 C15 H15 . . 108.9 ?
C15 C16 N2 . . 113.7(6) ?
C15 C16 H16A . . 108.8 ?
N2 C16 H16A . . 108.8 ?
C15 C16 H16B . . 108.8 ?
N2 C16 H16B . . 108.8 ?
H16A C16 H16B . . 107.7 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O4 C18 O5 . . 123.0(5) ?
O4 C18 C19 . . 118.8(5) ?
O5 C18 C19 . . 118.2(5) ?
O4 C18 Cd1 . . 66.0(3) ?
O5 C18 Cd1 . . 57.4(3) ?
C19 C18 Cd1 . . 170.3(4) ?
C20 C19 C21 . 2_777 120.3(5) ?
C20 C19 C18 . . 120.2(5) ?
C21 C19 C18 2_777 . 119.5(5) ?
C19 C20 C21 . . 120.1(5) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C19 C21 C20 2_777 . 119.6(5) ?
C19 C21 H21 2_777 . 120.2 ?
C20 C21 H21 . . 120.2 ?
O6 C22 O7 . . 122.8(5) ?
O6 C22 C23 . . 117.1(5) ?
O7 C22 C23 . . 120.1(5) ?
C25 C23 C24 2_566 . 119.0(5) ?
C25 C23 C22 2_566 . 120.5(5) ?
C24 C23 C22 . . 120.5(5) ?
C25 C24 C23 . . 120.5(5) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C23 . 2_566 120.5(5) ?
C24 C25 H25 . . 119.7 ?
C23 C25 H25 2_566 . 119.7 ?
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
Cd1 O6 . 2.213(4) y
Cd1 O3 . 2.238(3) y
Cd1 O7 2_666 2.295(4) y
Cd1 O1 . 2.299(4) y
Cd1 O5 . 2.322(4) y
Cd1 O4 . 2.510(4) y
F1 C6 . 1.356(6) ?
F2 C8 . 1.358(6) ?
N1 C10 . 1.345(6) ?
N1 C9 . 1.397(7) ?
N1 C11 . 1.496(6) ?
N2 C7 . 1.383(7) ?
N2 C16 . 1.451(8) ?
N2 C13 . 1.477(8) ?
N3 C15 . 1.489(10) ?
N3 C14 . 1.534(10) ?
N3 H3A . 0.8600 ?
O1 C1 . 1.251(6) ?
O2 C1 . 1.258(7) ?
O3 C3 . 1.261(6) ?
O4 C18 . 1.243(7) ?
O5 C18 . 1.253(7) ?
O6 C22 . 1.255(7) ?
O7 C22 . 1.261(6) ?
O7 Cd1 2_666 2.295(4) ?
O8 H8A . 0.8500 ?
O8 H8B . 0.8501 ?
O9 H9A . 0.8501 ?
O9 H9B . 0.8500 ?
O10 H5O . 0.8523 ?
O10 H6O . 0.8530 ?
C1 C2 . 1.513(7) ?
C2 C10 . 1.377(7) ?
C2 C3 . 1.427(7) ?
C3 C4 . 1.466(7) ?
C4 C9 . 1.405(7) ?
C4 C5 . 1.406(7) ?
C5 C6 . 1.353(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.408(8) ?
C7 C8 . 1.391(8) ?
C8 C9 . 1.398(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.504(9) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 C14 . 1.447(11) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 C16 . 1.447(10) ?
C15 C17 . 1.555(11) ?
C15 H15 . 0.9800 ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C18 C19 . 1.520(7) ?
C19 C20 . 1.380(8) ?
C19 C21 2_777 1.380(8) ?
C20 C21 . 1.391(8) ?
C20 H20 . 0.9300 ?
C21 C19 2_777 1.380(8) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.497(7) ?
C23 C25 2_566 1.391(7) ?
C23 C24 . 1.399(7) ?
C24 C25 . 1.389(7) ?
C24 H24 . 0.9300 ?
C25 C23 2_566 1.391(7) ?
C25 H25 . 0.9300 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N3 H3A O8 . 0.86 2.33 2.749(8) 110
O8 H8A O2 2_756 0.85 2.02 2.854(7) 166
O8 H8B O4 1_544 0.85 2.01 2.837(7) 166
O9 H9B O10 2_657 0.85 1.84 2.687(14) 178
O9 H9A O5 1_545 0.85 1.93 2.784(9) 178
O10 H5O O2 . 0.85 2.13 2.971(10) 171
O10 H6O O9 . 0.85 2.42 2.957(14) 121
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
O6 Cd1 O1 C1 . . . . 140.3(5) ?
O3 Cd1 O1 C1 . . . . 19.4(5) ?
O7 Cd1 O1 C1 2_666 . . . -22.5(9) ?
O5 Cd1 O1 C1 . . . . -134.8(5) ?
O4 Cd1 O1 C1 . . . . -82.7(5) ?
C18 Cd1 O1 C1 . . . . -108.1(5) ?
O6 Cd1 O3 C3 . . . . -86.7(5) ?
O7 Cd1 O3 C3 2_666 . . . 168.9(5) ?
O1 Cd1 O3 C3 . . . . -1.0(5) ?
O5 Cd1 O3 C3 . . . . 83.6(6) ?
O4 Cd1 O3 C3 . . . . 80.2(5) ?
C18 Cd1 O3 C3 . . . . 83.7(5) ?
O6 Cd1 O4 C18 . . . . -22.9(4) ?
O3 Cd1 O4 C18 . . . . 173.7(3) ?
O7 Cd1 O4 C18 2_666 . . . 84.7(3) ?
O1 Cd1 O4 C18 . . . . -108.4(3) ?
O5 Cd1 O4 C18 . . . . -4.4(3) ?
O6 Cd1 O5 C18 . . . . 171.8(4) ?
O3 Cd1 O5 C18 . . . . 0.2(6) ?
O7 Cd1 O5 C18 2_666 . . . -85.2(4) ?
O1 Cd1 O5 C18 . . . . 80.8(4) ?
O4 Cd1 O5 C18 . . . . 4.4(3) ?
O3 Cd1 O6 C22 . . . . -54.1(4) ?
O7 Cd1 O6 C22 2_666 . . . 42.7(4) ?
O1 Cd1 O6 C22 . . . . -132.8(4) ?
O5 Cd1 O6 C22 . . . . 130.1(4) ?
O4 Cd1 O6 C22 . . . . 145.0(3) ?
C18 Cd1 O6 C22 . . . . 134.0(4) ?
Cd1 O1 C1 O2 . . . . 149.8(5) ?
Cd1 O1 C1 C2 . . . . -30.0(8) ?
O1 C1 C2 C10 . . . . -161.2(5) ?
O2 C1 C2 C10 . . . . 18.9(7) ?
O1 C1 C2 C3 . . . . 20.2(8) ?
O2 C1 C2 C3 . . . . -159.6(5) ?
Cd1 O3 C3 C2 . . . . -4.1(8) ?
Cd1 O3 C3 C4 . . . . 178.5(3) ?
C10 C2 C3 O3 . . . . 178.2(5) ?
C1 C2 C3 O3 . . . . -3.2(9) ?
C10 C2 C3 C4 . . . . -4.3(7) ?
C1 C2 C3 C4 . . . . 174.2(5) ?
O3 C3 C4 C9 . . . . -176.7(5) ?
C2 C3 C4 C9 . . . . 5.6(7) ?
O3 C3 C4 C5 . . . . 4.1(7) ?
C2 C3 C4 C5 . . . . -173.5(5) ?
C9 C4 C5 C6 . . . . -1.7(8) ?
C3 C4 C5 C6 . . . . 177.5(5) ?
C4 C5 C6 F1 . . . . -174.0(5) ?
C4 C5 C6 C7 . . . . 4.7(9) ?
C16 N2 C7 C8 . . . . -50.8(9) ?
C13 N2 C7 C8 . . . . 145.6(7) ?
C16 N2 C7 C6 . . . . 130.3(7) ?
C13 N2 C7 C6 . . . . -33.4(10) ?
C5 C6 C7 N2 . . . . 176.7(6) ?
F1 C6 C7 N2 . . . . -4.5(9) ?
C5 C6 C7 C8 . . . . -2.3(9) ?
F1 C6 C7 C8 . . . . 176.5(5) ?
N2 C7 C8 F2 . . . . -4.8(8) ?
C6 C7 C8 F2 . . . . 174.2(5) ?
N2 C7 C8 C9 . . . . 177.6(5) ?
C6 C7 C8 C9 . . . . -3.4(8) ?
C10 N1 C9 C8 . . . . 177.8(5) ?
C11 N1 C9 C8 . . . . 8.1(8) ?
C10 N1 C9 C4 . . . . -2.8(7) ?
C11 N1 C9 C4 . . . . -172.5(5) ?
F2 C8 C9 N1 . . . . 8.1(8) ?
C7 C8 C9 N1 . . . . -174.4(5) ?
F2 C8 C9 C4 . . . . -171.3(5) ?
C7 C8 C9 C4 . . . . 6.2(8) ?
C5 C4 C9 N1 . . . . 177.0(5) ?
C3 C4 C9 N1 . . . . -2.1(7) ?
C5 C4 C9 C8 . . . . -3.5(8) ?
C3 C4 C9 C8 . . . . 177.3(5) ?
C9 N1 C10 C2 . . . . 4.2(8) ?
C11 N1 C10 C2 . . . . 174.6(5) ?
C3 C2 C10 N1 . . . . -0.4(8) ?
C1 C2 C10 N1 . . . . -179.1(5) ?
C10 N1 C11 C12 . . . . -99.4(6) ?
C9 N1 C11 C12 . . . . 70.5(7) ?
C7 N2 C13 C14 . . . . -140.9(7) ?
C16 N2 C13 C14 . . . . 54.0(10) ?
N2 C13 C14 N3 . . . . -55.0(9) ?
C15 N3 C14 C13 . . . . 56.4(9) ?
C14 N3 C15 C16 . . . . -54.0(9) ?
C14 N3 C15 C17 . . . . -175.8(7) ?
N3 C15 C16 N2 . . . . 52.3(9) ?
C17 C15 C16 N2 . . . . 172.7(6) ?
C7 N2 C16 C15 . . . . 142.6(7) ?
C13 N2 C16 C15 . . . . -52.6(10) ?
Cd1 O4 C18 O5 . . . . 7.9(6) ?
Cd1 O4 C18 C19 . . . . -170.6(4) ?
Cd1 O5 C18 O4 . . . . -8.6(6) ?
Cd1 O5 C18 C19 . . . . 170.0(4) ?
O6 Cd1 C18 O4 . . . . 163.4(3) ?
O3 Cd1 C18 O4 . . . . -7.8(4) ?
O7 Cd1 C18 O4 2_666 . . . -94.2(3) ?
O1 Cd1 C18 O4 . . . . 70.6(3) ?
O5 Cd1 C18 O4 . . . . 172.1(6) ?
O6 Cd1 C18 O5 . . . . -8.7(4) ?
O3 Cd1 C18 O5 . . . . -179.9(3) ?
O7 Cd1 C18 O5 2_666 . . . 93.7(4) ?
O1 Cd1 C18 O5 . . . . -101.5(4) ?
O4 Cd1 C18 O5 . . . . -172.1(6) ?
O6 Cd1 C18 C19 . . . . -74(2) ?
O3 Cd1 C18 C19 . . . . 114(2) ?
O7 Cd1 C18 C19 2_666 . . . 28(2) ?
O1 Cd1 C18 C19 . . . . -167(2) ?
O5 Cd1 C18 C19 . . . . -66(2) ?
O4 Cd1 C18 C19 . . . . 122(2) ?
O4 C18 C19 C20 . . . . -166.3(5) ?
O5 C18 C19 C20 . . . . 15.0(8) ?
Cd1 C18 C19 C20 . . . . 76(2) ?
O4 C18 C19 C21 . . . 2_777 17.0(8) ?
O5 C18 C19 C21 . . . 2_777 -161.7(5) ?
Cd1 C18 C19 C21 . . . 2_777 -101(2) ?
C21 C19 C20 C21 2_777 . . . -0.5(9) ?
C18 C19 C20 C21 . . . . -177.1(5) ?
C19 C20 C21 C19 . . . 2_777 0.5(9) ?
Cd1 O6 C22 O7 . . . . 8.1(7) ?
Cd1 O6 C22 C23 . . . . -173.2(3) ?
Cd1 O7 C22 O6 2_666 . . . -109.6(5) ?
Cd1 O7 C22 C23 2_666 . . . 71.8(6) ?
O6 C22 C23 C25 . . . 2_566 -155.0(5) ?
O7 C22 C23 C25 . . . 2_566 23.7(7) ?
O6 C22 C23 C24 . . . . 24.4(7) ?
O7 C22 C23 C24 . . . . -156.9(5) ?
C25 C23 C24 C25 2_566 . . . 1.0(9) ?
C22 C23 C24 C25 . . . . -178.4(5) ?
C23 C24 C25 C23 . . . 2_566 -1.0(9) ?
