#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/86/2218650.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_2218650
loop_
_publ_author_name
'Polishchuk, A. V.'
'Gerasimenko, A. V.'
'Gayvoronskaya, K. A.'
'Karaseva, E. T.'
_publ_section_title
;
 Tetrakis(dihydrogen pefloxacinium)
 di-μ₂-chlorido-bis[tetrachloridobismuthate(III)] tetrachloride
 octahydrate
;
_journal_coeditor_code           CI2612
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m931
_journal_page_last               m932
_journal_paper_doi               10.1107/S1600536808017674
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C17 H22 F N3 O3)4 [Bi2 Cl10] Cl4, 8H2 O'
_chemical_formula_moiety
'4(C17 H22 F N3 O3 2+), Bi2 Cl10 4-, 4(Cl -), 8(H2 O)'
_chemical_formula_sum            'C68 H104 Bi2 Cl14 F4 N12 O20'
_chemical_formula_weight         2399.89
_chemical_name_common
;
Tetrakis(dihydrogen pefloxacinium)
di-μ₂-chlorido-bis[tetrachloridobismuthate(III)]
tetrachloride octahydrate
;
_chemical_name_systematic
;
Tetrakis[4-(3-carboxy-1-ethyl-6-fluoro-4-hydroxonio-1,4-dihydro-7-quinolyl)-
1-methylpiperazin-1-ium] di-μ₂-chlorido-bis[tetrachloridobismuthate(III)]
tetrachloride octahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.028(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4201(14)
_cell_length_b                   25.305(3)
_cell_length_c                   12.6359(12)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.81
_cell_volume                     4553.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16488
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  0.95806
_exptl_absorpt_correction_T_min  0.60611
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0241P)²+5.6647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                5310
_reflns_number_total             6329
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2612.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' 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 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2218650
_cod_database_fobs_code          2218650
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Bi Bi 0.478467(9) 0.5000 1.170934(10) 0.01789(3) Uani d S 1 . .
Cl Cl1 0.36184(6) 0.5000 0.96352(7) 0.02166(18) Uani d S 1 . .
Cl Cl2 0.32976(7) 0.5000 1.24998(8) 0.0332(2) Uani d S 1 . .
Cl Cl3 0.46439(4) 0.39397(2) 1.16382(5) 0.02578(14) Uani d . 1 . .
Cl Cl4 0.58921(10) 0.5000 1.35173(9) 0.0501(3) Uani d S 1 . .
Cl Cl5 0.5000 0.19810(4) 0.0000 0.0277(2) Uani d S 1 . .
Cl Cl6 0.9645(3) 0.58510(18) 0.4025(3) 0.0829(12) Uani d P 0.33333 A 1
O O6 0.9296(2) 0.55576(12) 0.3952(3) 0.0376(8) Uani d P 0.66667 B 2
Cl Cl7 0.0257(3) 0.5000 0.9040(4) 0.0483(12) Uani d SP 0.33333 C 3
O O7 0.0152(4) 0.5000 0.8794(5) 0.0447(17) Uani d SP 0.66667 D 4
F F2 0.69789(11) 0.22163(6) 0.19969(11) 0.0286(4) Uani d . 1 . .
O O1 0.55734(13) 0.17802(7) 0.73845(15) 0.0286(5) Uani d . 1 . .
O O2 0.56440(14) 0.25726(7) 0.81762(14) 0.0302(5) Uani d . 1 . .
H H4 0.5504 0.2396 0.8692 0.045 Uiso calc R 1 . .
O O3 0.60949(13) 0.17118(7) 0.54491(15) 0.0283(5) Uani d . 1 . .
H H3 0.5969 0.1586 0.6025 0.042 Uiso calc R 1 . .
O O5 0.05523(17) 0.41020(10) 0.2439(2) 0.0570(7) Uani d D 1 . .
H H5B 0.0279(12) 0.3815(5) 0.234(3) 0.085 Uiso d D 1 . .
H H5C 0.0302(18) 0.4357(6) 0.210(2) 0.085 Uiso d D 1 . .
N N1 0.70541(15) 0.33043(8) 0.19082(16) 0.0218(5) Uani d . 1 . .
N N2 0.74434(15) 0.38831(9) 0.00739(17) 0.0235(5) Uani d . 1 . .
H H2 0.6895 0.4083 -0.0053 0.028 Uiso calc R 1 . .
N N3 0.62148(14) 0.33321(8) 0.55077(16) 0.0198(5) Uani d . 1 . .
C C1 0.60166(16) 0.30659(10) 0.6364(2) 0.0215(6) Uani d . 1 . .
H H1A 0.5905 0.3263 0.6972 0.026 Uiso calc R 1 . .
C C2 0.59658(16) 0.25233(10) 0.6410(2) 0.0203(6) Uani d . 1 . .
C C3 0.61226(17) 0.22153(11) 0.5512(2) 0.0227(6) Uani d . 1 . .
C C4 0.63379(16) 0.25024(10) 0.45924(19) 0.0187(5) Uani d . 1 . .
C C5 0.65146(16) 0.22261(10) 0.36745(19) 0.0209(6) Uani d . 1 . .
H H5 0.6481 0.1851 0.3656 0.025 Uiso calc R 1 . .
C C6 0.67306(17) 0.24941(10) 0.28238(19) 0.0212(6) Uani d . 1 . .
C C7 0.67653(16) 0.30550(10) 0.27776(19) 0.0206(6) Uani d . 1 . .
C C8 0.65728(17) 0.33298(10) 0.36801(19) 0.0209(6) Uani d . 1 . .
H H8 0.6572 0.3705 0.3677 0.025 Uiso calc R 1 . .
C C9 0.63802(16) 0.30572(10) 0.45928(19) 0.0191(5) Uani d . 1 . .
C C10 0.65575(17) 0.31800(11) 0.08222(19) 0.0220(6) Uani d . 1 . .
H H10A 0.5970 0.3388 0.0675 0.026 Uiso calc R 1 . .
H H10B 0.6391 0.2800 0.0778 0.026 Uiso calc R 1 . .
C C11 0.71759(18) 0.33095(11) 0.0000(2) 0.0249(6) Uani d . 1 . .
H H11A 0.7749 0.3088 0.0126 0.030 Uiso calc R 1 . .
H H11B 0.6838 0.3231 -0.0726 0.030 Uiso calc R 1 . .
C C12 0.79311(18) 0.40046(11) 0.1187(2) 0.0253(6) Uani d . 1 . .
H H12A 0.8084 0.4386 0.1245 0.030 Uiso calc R 1 . .
H H12B 0.8527 0.3804 0.1333 0.030 Uiso calc R 1 . .
C C13 0.73148(19) 0.38594(11) 0.2011(2) 0.0250(6) Uani d . 1 . .
H H13A 0.7657 0.3928 0.2740 0.030 Uiso calc R 1 . .
H H13B 0.6742 0.4081 0.1904 0.030 Uiso calc R 1 . .
C C14 0.57179(17) 0.22525(10) 0.73660(19) 0.0214(6) Uani d . 1 . .
C C15 0.62925(18) 0.39181(10) 0.5556(2) 0.0248(6) Uani d . 1 . .
H H15A 0.5993 0.4049 0.6159 0.030 Uiso calc R 1 . .
H H15B 0.5948 0.4070 0.4886 0.030 Uiso calc R 1 . .
C C16 0.72972(19) 0.41048(11) 0.5703(2) 0.0293(7) Uani d . 1 . .
H H16A 0.7600 0.4031 0.6438 0.044 Uiso calc R 1 . .
H H16B 0.7312 0.4486 0.5569 0.044 Uiso calc R 1 . .
H H16C 0.7633 0.3919 0.5198 0.044 Uiso calc R 1 . .
C C17 0.8038(2) 0.40306(12) -0.0740(2) 0.0336(7) Uani d . 1 . .
H H17A 0.8594 0.3802 -0.0661 0.050 Uiso calc R 1 . .
H H17B 0.8235 0.4400 -0.0635 0.050 Uiso calc R 1 . .
H H17C 0.7678 0.3987 -0.1459 0.050 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 '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
Cl2 Bi Cl4 . . 95.56(4) n
Cl2 Bi Cl3 . . 87.046(14) n
Cl4 Bi Cl3 . . 93.594(14) n
Cl2 Bi Cl3 . 6_565 87.046(14) n
Cl4 Bi Cl3 . 6_565 93.594(14) n
Cl3 Bi Cl3 . 6_565 171.10(3) n
Cl2 Bi Cl1 . . 87.06(3) n
Cl4 Bi Cl1 . . 177.38(4) n
Cl3 Bi Cl1 . . 86.529(14) n
Cl3 Bi Cl1 6_565 . 86.529(14) n
Cl2 Bi Cl1 . 5_667 170.06(3) n
Cl4 Bi Cl1 . 5_667 94.38(4) n
Cl3 Bi Cl1 . 5_667 92.335(14) n
Cl3 Bi Cl1 6_565 5_667 92.335(14) n
Cl1 Bi Cl1 . 5_667 83.00(3) n
Cl2 Bi Bi . 5_667 130.14(2) n
Cl4 Bi Bi . 5_667 134.31(3) n
Cl3 Bi Bi . 5_667 89.364(14) n
Cl3 Bi Bi 6_565 5_667 89.364(14) n
Cl1 Bi Bi . 5_667 43.076(18) n
Cl1 Bi Bi 5_667 5_667 39.921(15) n
Bi Cl1 Bi . 5_667 97.00(2) n
C14 O2 H4 . . 109.5 n
C3 O3 H3 . . 109.5 n
H5B O5 H5C . . 117(3) n
C7 N1 C13 . . 118.3(2) n
C7 N1 C10 . . 118.5(2) n
C13 N1 C10 . . 111.7(2) n
C17 N2 C11 . . 111.8(2) n
C17 N2 C12 . . 111.1(2) n
C11 N2 C12 . . 109.50(19) n
C17 N2 H2 . . 108.1 n
C11 N2 H2 . . 108.1 n
C12 N2 H2 . . 108.1 n
C1 N3 C9 . . 120.1(2) n
C1 N3 C15 . . 119.4(2) n
C9 N3 C15 . . 120.5(2) n
N3 C1 C2 . . 123.6(2) n
N3 C1 H1A . . 118.2 n
C2 C1 H1A . . 118.2 n
C1 C2 C3 . . 119.7(2) n
C1 C2 C14 . . 121.2(2) n
C3 C2 C14 . . 119.1(2) n
O3 C3 C2 . . 126.0(2) n
O3 C3 C4 . . 117.4(2) n
C2 C3 C4 . . 116.5(2) n
C9 C4 C5 . . 118.8(2) n
C9 C4 C3 . . 121.1(2) n
C5 C4 C3 . . 120.1(2) n
C6 C5 C4 . . 120.0(2) n
C6 C5 H5 . . 120.0 n
C4 C5 H5 . . 120.0 n
C5 C6 F2 . . 118.5(2) n
C5 C6 C7 . . 123.3(2) n
F2 C6 C7 . . 118.1(2) n
N1 C7 C8 . . 122.8(2) n
N1 C7 C6 . . 120.2(2) n
C8 C7 C6 . . 116.7(2) n
C7 C8 C9 . . 120.9(2) n
C7 C8 H8 . . 119.6 n
C9 C8 H8 . . 119.6 n
N3 C9 C4 . . 118.9(2) n
N3 C9 C8 . . 120.9(2) n
C4 C9 C8 . . 120.2(2) n
N1 C10 C11 . . 109.9(2) n
N1 C10 H10A . . 109.7 n
C11 C10 H10A . . 109.7 n
N1 C10 H10B . . 109.7 n
C11 C10 H10B . . 109.7 n
H10A C10 H10B . . 108.2 n
N2 C11 C10 . . 110.0(2) n
N2 C11 H11A . . 109.7 n
C10 C11 H11A . . 109.7 n
N2 C11 H11B . . 109.7 n
C10 C11 H11B . . 109.7 n
H11A C11 H11B . . 108.2 n
N2 C12 C13 . . 110.8(2) n
N2 C12 H12A . . 109.5 n
C13 C12 H12A . . 109.5 n
N2 C12 H12B . . 109.5 n
C13 C12 H12B . . 109.5 n
H12A C12 H12B . . 108.1 n
N1 C13 C12 . . 110.1(2) n
N1 C13 H13A . . 109.6 n
C12 C13 H13A . . 109.6 n
N1 C13 H13B . . 109.6 n
C12 C13 H13B . . 109.6 n
H13A C13 H13B . . 108.2 n
O1 C14 O2 . . 123.6(2) n
O1 C14 C2 . . 122.4(2) n
O2 C14 C2 . . 114.0(2) n
N3 C15 C16 . . 112.5(2) n
N3 C15 H15A . . 109.1 n
C16 C15 H15A . . 109.1 n
N3 C15 H15B . . 109.1 n
C16 C15 H15B . . 109.1 n
H15A C15 H15B . . 107.8 n
C15 C16 H16A . . 109.5 n
C15 C16 H16B . . 109.5 n
H16A C16 H16B . . 109.5 n
C15 C16 H16C . . 109.5 n
H16A C16 H16C . . 109.5 n
H16B C16 H16C . . 109.5 n
N2 C17 H17A . . 109.5 n
N2 C17 H17B . . 109.5 n
H17A C17 H17B . . 109.5 n
N2 C17 H17C . . 109.5 n
H17A C17 H17C . . 109.5 n
H17B C17 H17C . . 109.5 n
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
Bi Cl2 . 2.5037(10) y
Bi Cl4 . 2.5737(11) y
Bi Cl3 . 2.6910(7) y
Bi Cl3 6_565 2.6911(7) y
Bi Cl1 . 2.8834(8) y
Bi Cl1 5_667 3.0687(9) y
Bi Bi 5_667 4.4596(5) n
Cl1 Bi 5_667 3.0687(9) n
F2 C6 . 1.353(3) n
O1 C14 . 1.214(3) n
O2 C14 . 1.323(3) n
O2 H4 . 0.84 n
O3 C3 . 1.277(3) n
O3 H3 . 0.84 n
O5 H5B . 0.828(10) n
O5 H5C . 0.826(11) n
N1 C7 . 1.386(3) n
N1 C13 . 1.455(3) n
N1 C10 . 1.479(3) n
N2 C17 . 1.486(4) n
N2 C11 . 1.501(3) n
N2 C12 . 1.503(3) n
N2 H2 . 0.93 n
N3 C1 . 1.343(3) n
N3 C9 . 1.401(3) n
N3 C15 . 1.488(3) n
C1 C2 . 1.377(4) n
C1 H1A . 0.95 n
C2 C3 . 1.424(4) n
C2 C14 . 1.480(4) n
C3 C4 . 1.445(4) n
C4 C9 . 1.405(3) n
C4 C5 . 1.411(3) n
C5 C6 . 1.348(4) n
C5 H5 . 0.95 n
C6 C7 . 1.422(4) n
C7 C8 . 1.400(4) n
C8 C9 . 1.408(4) n
C8 H8 . 0.95 n
C10 C11 . 1.507(4) n
C10 H10A . 0.99 n
C10 H10B . 0.99 n
C11 H11A . 0.99 n
C11 H11B . 0.99 n
C12 C13 . 1.516(4) n
C12 H12A . 0.99 n
C12 H12B . 0.99 n
C13 H13A . 0.99 n
C13 H13B . 0.99 n
C15 C16 . 1.507(4) n
C15 H15A . 0.99 n
C15 H15B . 0.99 n
C16 H16A . 0.98 n
C16 H16B . 0.98 n
C16 H16C . 0.98 n
C17 H17A . 0.98 n
C17 H17B . 0.98 n
C17 H17C . 0.98 n
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O6 O6 2.822(6) 6_565 y
O6 Cl6 2.863(5) 2_756 y
O6 O5 2.961(4) 6_665 y
O6 O6 3.074(6) 2_756 y
O6 O3 3.091(4) 4_656 y
O7 Cl7 2.888(7) 5_567 y
O7 O7 3.146(14) 5_567 y
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
_geom_hbond_publ_flag
O2 H4 Cl5 1_556 0.84 2.18 3.014(2) 174 y
O3 H3 O1 . 0.84 1.96 2.675(3) 143 y
O3 H3 Cl6 4_646 0.84 2.06 2.559(5) 118 y
O5 H5B O1 7_556 0.830(10) 2.009(18) 2.790(3) 157(4) y
O5 H5C O7 5_566 0.830(10) 2.029(13) 2.851(5) 173(3) y
O5 H5C Cl7 5_566 0.830(10) 2.238(13) 3.056(4) 170(3) y
N2 H2 Cl1 5_666 0.93 2.52 3.262(2) 137 y
N2 H2 Cl3 2_656 0.93 2.77 3.423(2) 128 y
