#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/93/2219353.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_2219353
loop_
_publ_author_name
'Wang, Shu-Ye'
'Song, Xue-Ming'
'Duan, Li-Xiang'
'An, Zhe'
_publ_section_title
;catena-Poly[[[(1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylato-κ²O³,O⁴)copper(II)]-μ-1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylato-κ³N^7'^:O³,O⁴]
 tetrahydrate]
;
_journal_coeditor_code           HB2782
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1201
_journal_page_last               m1202
_journal_paper_doi               10.1107/S1600536808026469
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cu (C16 H17 F N3 O3)2], 4H2 O'
_chemical_formula_moiety         'C32 H34 Cu F2 N6 O6, 4(H2 O)'
_chemical_formula_sum            'C32 H42 Cu F2 N6 O10'
_chemical_formula_weight         772.26
_chemical_name_systematic
;catena-Poly[[[(1-ethyl-6-fluoro-4-oxo-7-(piperazin-1-yl)-1,4-
dihydroquinoline-3-carboxylato-κ²O³,O⁴)copper(II)]-μ-1-ethyl-6-fluoro-
4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylato-
κ³N^7'^:O³,O⁴]
 tetrahydrate]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.22(3)
_cell_angle_beta                 107.05(3)
_cell_angle_gamma                105.00(3)
_cell_formula_units_Z            2
_cell_length_a                   10.023(2)
_cell_length_b                   11.708(2)
_cell_length_c                   16.219(3)
_cell_measurement_reflns_used    5960
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      3.11
_cell_volume                     1715.3(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13404
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.902
_refine_diff_density_min         -0.716
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         5960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.136P)²+1.0468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                4481
_reflns_number_total             5960
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2782.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1715.2(6)
_cod_database_code               2219353
_cod_database_fobs_code          2219353
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
Cu Cu1 0.90729(5) 0.04270(4) 0.21869(3) 0.0338(2) Uani d . 1
C C1 0.6975(4) 0.0019(4) 0.3152(3) 0.0439(10) Uani d . 1
C C2 0.7856(4) -0.0629(3) 0.3706(3) 0.0373(9) Uani d . 1
C C3 0.9119(4) -0.0878(3) 0.3593(3) 0.0342(8) Uani d . 1
C C4 0.9788(4) -0.1560(3) 0.4170(3) 0.0362(9) Uani d . 1
C C5 1.0984(5) -0.1904(4) 0.4073(3) 0.0436(10) Uani d . 1
H H5 1.1368 -0.1669 0.3642 0.052 Uiso calc R 1
C C6 1.1580(5) -0.2569(5) 0.4601(3) 0.0524(11) Uani d . 1
C C7 1.1120(5) -0.2918(4) 0.5307(3) 0.0442(10) Uani d . 1
C C8 0.9952(5) -0.2557(4) 0.5407(3) 0.0408(9) Uani d . 1
H H8 0.9617 -0.2748 0.5866 0.049 Uiso calc R 1
C C9 0.9262(4) -0.1917(4) 0.4842(3) 0.0377(9) Uani d . 1
C C10 0.7405(4) -0.1000(4) 0.4376(3) 0.0424(10) Uani d . 1
H H10 0.6590 -0.0819 0.4448 0.051 Uiso calc R 1
C C11 0.7415(5) -0.1957(5) 0.5614(3) 0.0532(12) Uani d . 1
H H11A 0.6805 -0.1459 0.5693 0.064 Uiso calc R 1
H H11B 0.8203 -0.1801 0.6172 0.064 Uiso calc R 1
C C12 0.6511(7) -0.3266(6) 0.5376(5) 0.0801(18) Uani d . 1
H H12A 0.5717 -0.3422 0.4830 0.120 Uiso calc R 1
H H12B 0.6122 -0.3452 0.5835 0.120 Uiso calc R 1
H H12C 0.7115 -0.3763 0.5309 0.120 Uiso calc R 1
C C13 1.3388(5) -0.3119(5) 0.6269(4) 0.0571(12) Uani d . 1
H H13A 1.3626 -0.2425 0.6742 0.068 Uiso calc R 1
H H13B 1.3845 -0.2851 0.5847 0.068 Uiso calc R 1
C C14 1.3980(6) -0.4084(5) 0.6642(3) 0.0574(12) Uani d D 1
H H14A 1.3819 -0.4739 0.6157 0.069 Uiso calc R 1
H H14B 1.5031 -0.3738 0.6944 0.069 Uiso calc R 1
C C15 1.1717(6) -0.5018(5) 0.6819(4) 0.0594(13) Uani d D 1
H H15A 1.1267 -0.5291 0.7244 0.071 Uiso calc R 1
H H15B 1.1474 -0.5715 0.6348 0.071 Uiso calc R 1
C C16 1.1055(6) -0.4098(4) 0.6437(3) 0.0505(11) Uani d . 1
H H16A 1.0011 -0.4476 0.6124 0.061 Uiso calc R 1
H H16B 1.1180 -0.3442 0.6910 0.061 Uiso calc R 1
C C17 1.1846(4) 0.1672(4) 0.1965(3) 0.0349(9) Uani d . 1
C C18 1.1248(4) 0.2682(3) 0.1721(2) 0.0320(8) Uani d . 1
C C19 0.9742(4) 0.2613(3) 0.1532(3) 0.0327(8) Uani d . 1
C C20 0.9356(4) 0.3645(3) 0.1262(3) 0.0319(8) Uani d . 1
C C21 0.7879(4) 0.3613(3) 0.1007(3) 0.0338(9) Uani d . 1
H H21 0.7149 0.2912 0.0973 0.041 Uiso calc R 1
C C22 0.7527(4) 0.4610(3) 0.0811(3) 0.0362(9) Uani d . 1
C C23 0.8575(4) 0.5732(3) 0.0900(3) 0.0333(8) Uani d . 1
C C24 1.0026(4) 0.5748(3) 0.1113(3) 0.0351(9) Uani d . 1
H H24 1.0749 0.6456 0.1152 0.042 Uiso calc R 1
C C25 1.0414(4) 0.4703(3) 0.1269(3) 0.0331(8) Uani d . 1
C C26 1.2212(4) 0.3712(4) 0.1661(3) 0.0383(9) Uani d . 1
H H26 1.3180 0.3726 0.1767 0.046 Uiso calc R 1
C C27 1.3780(7) 0.6550(5) 0.2444(5) 0.0809(19) Uani d . 1
H H27A 1.3050 0.6809 0.2618 0.121 Uiso calc R 1
H H27B 1.4552 0.7247 0.2459 0.121 Uiso calc R 1
H H27C 1.4179 0.6088 0.2844 0.121 Uiso calc R 1
C C28 1.3088(5) 0.5775(4) 0.1518(4) 0.0493(11) Uani d . 1
H H28A 1.2717 0.6252 0.1112 0.059 Uiso calc R 1
H H28B 1.3826 0.5511 0.1344 0.059 Uiso calc R 1
C C29 0.7251(5) 0.7081(4) 0.1276(3) 0.0423(10) Uani d . 1
H H29A 0.7885 0.7424 0.1885 0.051 Uiso calc R 1
H H29B 0.6495 0.6362 0.1265 0.051 Uiso calc R 1
C C30 0.6551(5) 0.7987(4) 0.0915(4) 0.0526(12) Uani d D 1
H H30A 0.5873 0.7627 0.0317 0.063 Uiso calc R 1
H H30B 0.6001 0.8212 0.1275 0.063 Uiso calc R 1
C C31 0.8498(5) 0.8720(4) 0.0359(3) 0.0469(11) Uani d D 1
H H31A 0.9240 0.9430 0.0344 0.056 Uiso calc R 1
H H31B 0.7829 0.8360 -0.0240 0.056 Uiso calc R 1
C C32 0.9225(5) 0.7818(3) 0.0719(3) 0.0387(9) Uani d . 1
H H32A 0.9756 0.7589 0.0348 0.046 Uiso calc R 1
H H32B 0.9923 0.8188 0.1310 0.046 Uiso calc R 1
F F1 1.2644(4) -0.2977(4) 0.4433(2) 0.0794(11) Uani d . 1
F F2 0.6077(2) 0.4524(2) 0.05141(19) 0.0529(7) Uani d . 1
N N1 0.8050(4) -0.1605(3) 0.4935(2) 0.0412(8) Uani d . 1
N N2 1.1767(4) -0.3611(4) 0.5827(3) 0.0474(9) Uani d . 1
N N3 1.3301(5) -0.4575(4) 0.7252(3) 0.0611(11) Uani d D 1
H H3B 1.3751(17) -0.441(4) 0.7842(7) 0.073 Uiso d D 1
N N4 1.1867(3) 0.4699(3) 0.1462(2) 0.0366(7) Uani d . 1
N N5 0.8124(4) 0.6743(3) 0.0745(2) 0.0372(8) Uani d . 1
N N6 0.7690(4) 0.9081(3) 0.0911(2) 0.0392(8) Uani d . 1
H H6A 0.723(3) 0.9747(16) 0.069(3) 0.047 Uiso d D 1
O O1 0.7412(3) 0.0469(3) 0.2558(2) 0.0474(7) Uani d . 1
O O2 0.5865(4) 0.0120(4) 0.3291(3) 0.0752(12) Uani d . 1
O O3 0.9694(3) -0.0539(3) 0.3021(2) 0.0424(7) Uani d . 1
O O4 1.1027(3) 0.0746(2) 0.2105(2) 0.0403(7) Uani d . 1
O O5 0.8753(3) 0.1742(2) 0.1603(2) 0.0419(7) Uani d . 1
O O6 1.3139(3) 0.1796(3) 0.2032(3) 0.0584(9) Uani d . 1
O O1W 0.4376(13) 0.9606(8) 0.0102(6) 0.182(4) Uani d D 1
O O2W 0.2803(6) 0.9249(5) 0.2713(5) 0.122(2) Uani d D 1
O O3W 0.5350(6) 0.1403(7) 0.1444(4) 0.109(2) Uani d D 1
O O4W 0.2705(8) 0.8303(7) 0.0935(7) 0.143(3) Uani d D 1
H H1W 0.365(9) 0.903(8) 0.006(7) 0.171 Uiso d D 1
H H2W 0.473(12) 1.008(9) 0.059(4) 0.171 Uiso d D 1
H H3W 0.309(13) 0.974(7) 0.319(4) 0.171 Uiso d D 1
H H4W 0.240(11) 0.855(3) 0.274(6) 0.171 Uiso d D 1
H H5W 0.472(9) 0.069(4) 0.138(8) 0.171 Uiso d D 1
H H6W 0.615(5) 0.143(8) 0.180(6) 0.171 Uiso d D 1
H H7W 0.351(6) 0.819(10) 0.100(9) 0.171 Uiso d D 1
H H8W 0.265(11) 0.888(6) 0.062(8) 0.171 Uiso d 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O3 Cu1 O1 . . 92.22(13)
O3 Cu1 O4 . . 85.49(12)
O1 Cu1 O4 . . 164.06(13)
O3 Cu1 O5 . . 165.39(13)
O1 Cu1 O5 . . 87.15(13)
O4 Cu1 O5 . . 91.12(12)
O3 Cu1 N6 . 1_545 105.05(13)
O1 Cu1 N6 . 1_545 94.09(14)
O4 Cu1 N6 . 1_545 101.75(14)
O5 Cu1 N6 . 1_545 89.55(13)
O2 C1 O1 . . 122.4(4)
O2 C1 C2 . . 118.5(4)
O1 C1 C2 . . 119.1(4)
C10 C2 C3 . . 118.6(4)
C10 C2 C1 . . 116.4(4)
C3 C2 C1 . . 125.1(4)
O3 C3 C2 . . 125.0(4)
O3 C3 C4 . . 118.1(4)
C2 C3 C4 . . 117.0(4)
C5 C4 C9 . . 117.8(4)
C5 C4 C3 . . 120.8(4)
C9 C4 C3 . . 121.4(4)
C6 C5 C4 . . 120.4(4)
C6 C5 H5 . . 119.8
C4 C5 H5 . . 119.8
C5 C6 F1 . . 118.4(4)
C5 C6 C7 . . 123.9(4)
F1 C6 C7 . . 117.6(4)
C8 C7 N2 . . 123.2(4)
C8 C7 C6 . . 115.3(4)
N2 C7 C6 . . 121.4(4)
C7 C8 C9 . . 122.2(4)
C7 C8 H8 . . 118.9
C9 C8 H8 . . 118.9
C8 C9 N1 . . 121.1(4)
C8 C9 C4 . . 120.3(4)
N1 C9 C4 . . 118.5(4)
N1 C10 C2 . . 124.8(4)
N1 C10 H10 . . 117.6
C2 C10 H10 . . 117.6
N1 C11 C12 . . 112.5(4)
N1 C11 H11A . . 109.1
C12 C11 H11A . . 109.1
N1 C11 H11B . . 109.1
C12 C11 H11B . . 109.1
H11A C11 H11B . . 107.8
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
N2 C13 C14 . . 110.1(4)
N2 C13 H13A . . 109.6
C14 C13 H13A . . 109.6
N2 C13 H13B . . 109.6
C14 C13 H13B . . 109.6
H13A C13 H13B . . 108.1
N3 C14 C13 . . 113.2(4)
N3 C14 H14A . . 109.0
C13 C14 H14A . . 109.0
N3 C14 H14B . . 108.9
C13 C14 H14B . . 108.9
H14A C14 H14B . . 107.8
N3 C15 C16 . . 114.5(4)
N3 C15 H15A . . 108.6
C16 C15 H15A . . 108.6
N3 C15 H15B . . 108.6
C16 C15 H15B . . 108.6
H15A C15 H15B . . 107.6
N2 C16 C15 . . 110.3(4)
N2 C16 H16A . . 109.6
C15 C16 H16A . . 109.6
N2 C16 H16B . . 109.6
C15 C16 H16B . . 109.6
H16A C16 H16B . . 108.1
O6 C17 O4 . . 122.8(4)
O6 C17 C18 . . 117.7(4)
O4 C17 C18 . . 119.6(3)
C26 C18 C19 . . 118.9(3)
C26 C18 C17 . . 117.4(3)
C19 C18 C17 . . 123.7(3)
O5 C19 C18 . . 125.4(3)
O5 C19 C20 . . 118.8(3)
C18 C19 C20 . . 115.8(3)
C25 C20 C21 . . 118.4(3)
C25 C20 C19 . . 122.2(3)
C21 C20 C19 . . 119.3(3)
C22 C21 C20 . . 119.4(3)
C22 C21 H21 . . 120.3
C20 C21 H21 . . 120.3
C21 C22 F2 . . 117.8(3)
C21 C22 C23 . . 123.8(3)
F2 C22 C23 . . 118.4(3)
C24 C23 N5 . . 123.3(3)
C24 C23 C22 . . 116.5(3)
N5 C23 C22 . . 120.1(3)
C23 C24 C25 . . 120.6(4)
C23 C24 H24 . . 119.7
C25 C24 H24 . . 119.7
N4 C25 C20 . . 118.1(3)
N4 C25 C24 . . 121.2(3)
C20 C25 C24 . . 120.7(3)
N4 C26 C18 . . 125.0(4)
N4 C26 H26 . . 117.5
C18 C26 H26 . . 117.5
C28 C27 H27A . . 109.5
C28 C27 H27B . . 109.5
H27A C27 H27B . . 109.5
C28 C27 H27C . . 109.5
H27A C27 H27C . . 109.5
H27B C27 H27C . . 109.5
N4 C28 C27 . . 111.2(4)
N4 C28 H28A . . 109.4
C27 C28 H28A . . 109.4
N4 C28 H28B . . 109.4
C27 C28 H28B . . 109.4
H28A C28 H28B . . 108.0
N5 C29 C30 . . 110.5(4)
N5 C29 H29A . . 109.5
C30 C29 H29A . . 109.6
N5 C29 H29B . . 109.5
C30 C29 H29B . . 109.5
H29A C29 H29B . . 108.1
N6 C30 C29 . . 110.2(3)
N6 C30 H30A . . 109.6
C29 C30 H30A . . 109.6
N6 C30 H30B . . 109.6
C29 C30 H30B . . 109.6
H30A C30 H30B . . 108.1
N6 C31 C32 . . 110.6(4)
N6 C31 H31A . . 109.5
C32 C31 H31A . . 109.5
N6 C31 H31B . . 109.5
C32 C31 H31B . . 109.5
H31A C31 H31B . . 108.1
N5 C32 C31 . . 110.2(3)
N5 C32 H32A . . 109.6
C31 C32 H32A . . 109.6
N5 C32 H32B . . 109.6
C31 C32 H32B . . 109.6
H32A C32 H32B . . 108.1
C10 N1 C9 . . 119.6(4)
C10 N1 C11 . . 118.2(4)
C9 N1 C11 . . 122.1(4)
C7 N2 C16 . . 117.2(4)
C7 N2 C13 . . 116.2(4)
C16 N2 C13 . . 110.8(4)
C14 N3 C15 . . 109.1(4)
C14 N3 H3B . . 124.2(12)
C15 N3 H3B . . 123.9(12)
C26 N4 C25 . . 119.5(3)
C26 N4 C28 . . 117.4(3)
C25 N4 C28 . . 123.0(3)
C23 N5 C32 . . 117.2(3)
C23 N5 C29 . . 115.6(3)
C32 N5 C29 . . 110.5(3)
C31 N6 C30 . . 108.5(3)
C31 N6 Cu1 . 1_565 115.4(3)
C30 N6 Cu1 . 1_565 119.5(3)
C31 N6 H6A . . 111.7(13)
C30 N6 H6A . . 111.6(13)
Cu1 N6 H6A 1_565 . 89(2)
C1 O1 Cu1 . . 131.2(3)
C3 O3 Cu1 . . 127.2(3)
C17 O4 Cu1 . . 130.5(2)
C19 O5 Cu1 . . 126.1(2)
O1W O1W H1W 2_675 . 161(7)
O1W O1W H2W 2_675 . 85(7)
H1W O1W H2W . . 113(10)
H3W O2W H4W . . 113(8)
H5W O3W H6W . . 108(9)
H7W O4W H8W . . 108(11)
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
Cu1 O3 . 1.936(3) y
Cu1 O1 . 1.939(3) y
Cu1 O4 . 1.944(3) y
Cu1 O5 . 1.953(3) y
Cu1 N6 1_545 2.248(3) y
C1 O2 . 1.229(6) ?
C1 O1 . 1.285(6) ?
C1 C2 . 1.489(6) ?
C2 C10 . 1.371(6) ?
C2 C3 . 1.426(6) ?
C3 O3 . 1.281(5) ?
C3 C4 . 1.435(6) ?
C4 C5 . 1.403(6) ?
C4 C9 . 1.406(6) ?
C5 C6 . 1.344(6) ?
C5 H5 . 0.9300 ?
C6 F1 . 1.357(6) ?
C6 C7 . 1.420(7) ?
C7 C8 . 1.388(6) ?
C7 N2 . 1.384(6) ?
C8 C9 . 1.396(6) ?
C8 H8 . 0.9300 ?
C9 N1 . 1.398(5) ?
C10 N1 . 1.341(6) ?
C10 H10 . 0.9300 ?
C11 N1 . 1.475(6) ?
C11 C12 . 1.499(8) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 N2 . 1.488(6) ?
C13 C14 . 1.517(7) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 N3 . 1.452(7) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 N3 . 1.454(7) ?
C15 C16 . 1.511(7) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 N2 . 1.469(6) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 O6 . 1.236(5) ?
C17 O4 . 1.270(5) ?
C17 C18 . 1.503(5) ?
C18 C26 . 1.369(6) ?
C18 C19 . 1.428(5) ?
C19 O5 . 1.268(5) ?
C19 C20 . 1.441(5) ?
C20 C25 . 1.404(5) ?
C20 C21 . 1.405(5) ?
C21 C22 . 1.352(5) ?
C21 H21 . 0.9300 ?
C22 F2 . 1.362(4) ?
C22 C23 . 1.414(6) ?
C23 C24 . 1.388(6) ?
C23 N5 . 1.398(5) ?
C24 C25 . 1.406(5) ?
C24 H24 . 0.9300 ?
C25 N4 . 1.398(5) ?
C26 N4 . 1.340(5) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.511(8) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 N4 . 1.483(5) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 N5 . 1.481(6) ?
C29 C30 . 1.505(6) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 N6 . 1.481(5) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 N6 . 1.464(6) ?
C31 C32 . 1.513(6) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 N5 . 1.458(5) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
N3 H3B . 0.900(8) ?
N6 Cu1 1_565 2.248(3) ?
N6 H6A . 1.05(2) ?
O1W O1W 2_675 1.500(18) ?
O1W H1W . 0.83(9) ?
O1W H2W . 0.83(8) ?
O2W H3W . 0.83(7) ?
O2W H4W . 0.83(4) ?
O3W H5W . 0.88(3) ?
O3W H6W . 0.83(8) ?
O4W H7W . 0.83(8) ?
O4W H8W . 0.90(9) ?
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
O1W H1W O4W . 0.83(9) 2.08(10) 2.735(14) 136(10)
O1W H2W O3W 1_565 0.83(8) 1.78(8) 2.580(11) 163(11)
O3W H5W O1W 1_545 0.88(6) 2.17(11) 2.580(11) 108(9)
O3W H6W O1 . 0.83(8) 2.13(8) 2.865(8) 147(9)
O4W H8W O1W . 0.90(9) 2.17(11) 2.735(14) 121(10)
N6 H6A O1W 2_675 1.05(3) 2.12(4) 3.105(12) 155(3)
