#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/53/2225356.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_2225356
loop_
_publ_author_name
'Novaković, Sladjana B.'
'Drašković, Bojana M.'
'Vojinović-Ješić, Ljiljana S.'
'Češljević, Valerija I.'
'Leovac, Vukadin M.'
_publ_section_title
;
 Bis{N,N,N-trimethyl-2-oxo-2-[2-(2,3,4-
 trihydroxybenzylidene)hydrazinyl]ethanaminium}
 tetrachloridozincate(II) methanol solvate
;
_journal_coeditor_code           RK2191
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m328
_journal_page_last               m329
_journal_paper_doi               10.1107/S160053681000615X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C12 H18 N3 O4)2 [Zn Cl4], C H4 O'
_chemical_formula_moiety         '2(C12 H18 N3 O4 +), Cl4 Zn 2-, C H4 O'
_chemical_formula_sum            'C25 H40 Cl4 N6 O9 Zn'
_chemical_formula_weight         775.82
_chemical_name_systematic
;
Bis{N,N,N-trimethyl-2-oxo-2-[2-(2,3,4-
trihydroxybenzylidene)hydrazinyl]ethanaminium} tetrachloridozincate(II)
methanol solvate
;
_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                110.90(4)
_cell_angle_beta                 94.91(4)
_cell_angle_gamma                103.94(5)
_cell_formula_units_Z            2
_cell_length_a                   9.471(3)
_cell_length_b                   13.389(4)
_cell_length_c                   14.986(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.37
_cell_measurement_theta_min      11.46
_cell_volume                     1691.9(12)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4    (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999), PLATON (Spek, 2009) and
PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL97 (cheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ-scans
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7056
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.48
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.099
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.584
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0432
_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)+(0.0754P)²+0.7588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                5226
_reflns_number_total             6632
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            rk2191.cif
_cod_data_source_block           I
_cod_database_code               2225356
_cod_database_fobs_code          2225356
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
Zn Zn1 0.12662(4) 0.97209(3) 0.27361(2) 0.03615(12) Uani d . 1 . .
Cl Cl1 0.08234(9) 0.87169(6) 0.36739(6) 0.0457(2) Uani d . 1 . .
Cl Cl2 -0.02229(10) 0.86775(8) 0.12557(6) 0.0582(2) Uani d . 1 . .
Cl Cl3 0.07728(10) 1.13575(7) 0.34252(7) 0.0550(2) Uani d . 1 . .
Cl Cl4 0.36959(9) 0.99260(7) 0.25977(7) 0.0542(2) Uani d . 1 . .
O O1A 0.3976(3) 0.5823(2) 0.2618(2) 0.0630(7) Uani d . 1 . .
O O4A 0.0152(3) 0.3662(2) 0.11211(17) 0.0436(5) Uani d . 1 . .
O O5A -0.2207(3) 0.1888(2) -0.00766(19) 0.0516(6) Uani d . 1 . .
O O6A -0.4465(3) 0.2247(2) -0.10178(19) 0.0547(6) Uani d . 1 . .
O O1B 0.6208(3) 0.44499(19) 0.23238(19) 0.0510(6) Uani d . 1 . .
O O4B 0.9987(2) 0.63770(19) 0.40319(17) 0.0425(5) Uani d . 1 . .
O O5B 1.2379(3) 0.80292(19) 0.52686(19) 0.0508(6) Uani d . 1 . .
O O6B 1.4654(3) 0.7511(2) 0.60703(17) 0.0484(6) Uani d . 1 . .
N N1A 0.1257(3) 0.5816(2) 0.19456(18) 0.0365(5) Uani d . 1 . .
N N2A 0.2344(3) 0.6776(2) 0.25321(19) 0.0382(6) Uani d . 1 . .
N N3A 0.6305(3) 0.7890(2) 0.36455(18) 0.0427(6) Uani d . 1 . .
N N1B 0.8729(2) 0.4242(2) 0.31181(16) 0.0327(5) Uani d . 1 . .
N N2B 0.7550(3) 0.3346(2) 0.25584(18) 0.0336(5) Uani d . 1 . .
N N3B 0.3590(3) 0.2561(2) 0.14515(17) 0.0354(5) Uani d . 1 . .
C C1A 0.3662(3) 0.6692(3) 0.2858(2) 0.0390(6) Uani d . 1 . .
C C2A 0.0097(3) 0.5939(3) 0.1539(2) 0.0365(6) Uani d . 1 . .
H H2A 0.0015 0.6651 0.1655 0.044 Uiso calc R 1 . .
C C3A -0.1076(3) 0.4967(2) 0.0901(2) 0.0340(6) Uani d . 1 . .
C C4A -0.1013(3) 0.3874(3) 0.0709(2) 0.0338(6) Uani d . 1 . .
C C5A -0.2159(3) 0.2969(3) 0.0080(2) 0.0373(6) Uani d . 1 . .
C C6A -0.3357(3) 0.3144(3) -0.0383(2) 0.0402(7) Uani d . 1 . .
C C7A -0.3442(3) 0.4209(3) -0.0204(2) 0.0424(7) Uani d . 1 . .
H H7A -0.4253 0.4316 -0.0513 0.051 Uiso calc R 1 . .
C C8A -0.2319(3) 0.5109(3) 0.0430(2) 0.0395(7) Uani d . 1 . .
H H9A -0.2381 0.5827 0.0553 0.047 Uiso calc R 1 . .
C C9A 0.4695(3) 0.7812(3) 0.3546(3) 0.0446(7) Uani d . 1 . .
H H9A1 0.4536 0.8381 0.3324 0.054 Uiso calc R 1 . .
H H9A2 0.4432 0.7981 0.4184 0.054 Uiso calc R 1 . .
C C10A 0.6698(4) 0.7172(4) 0.4147(3) 0.0652(11) Uani d . 1 . .
H H10B 0.7738 0.7245 0.4196 0.098 Uiso calc R 1 . .
H H10A 0.6142 0.6405 0.3777 0.098 Uiso calc R 1 . .
H H10C 0.6465 0.7408 0.4786 0.098 Uiso calc R 1 . .
C C11A 0.7131(5) 0.9079(3) 0.4276(4) 0.0787(14) Uani d . 1 . .
H H11A 0.6905 0.9560 0.3975 0.118 Uiso calc R 1 . .
H H11C 0.8177 0.9167 0.4358 0.118 Uiso calc R 1 . .
H H11B 0.6841 0.9272 0.4900 0.118 Uiso calc R 1 . .
C C12A 0.6778(5) 0.7560(5) 0.2689(3) 0.0796(14) Uani d . 1 . .
H H12C 0.7816 0.7622 0.2784 0.119 Uiso calc R 1 . .
H H12A 0.6598 0.8042 0.2377 0.119 Uiso calc R 1 . .
H H12B 0.6226 0.6801 0.2288 0.119 Uiso calc R 1 . .
C C1B 0.6326(3) 0.3538(2) 0.2203(2) 0.0338(6) Uani d . 1 . .
C C2B 0.9820(3) 0.4038(2) 0.3508(2) 0.0329(6) Uani d . 1 . .
H H2B 0.9809 0.3303 0.3378 0.039 Uiso calc R 1 . .
C C3B 1.1081(3) 0.4953(2) 0.41539(19) 0.0307(6) Uani d . 1 . .
C C4B 1.1095(3) 0.6063(2) 0.4389(2) 0.0319(6) Uani d . 1 . .
C C5B 1.2296(3) 0.6925(2) 0.5024(2) 0.0346(6) Uani d . 1 . .
C C6B 1.3468(3) 0.6685(2) 0.54445(19) 0.0347(6) Uani d . 1 . .
C C7B 1.3446(3) 0.5582(3) 0.5228(2) 0.0377(6) Uani d . 1 . .
H H7B 1.4223 0.5420 0.5516 0.045 Uiso calc R 1 . .
C C8B 1.2270(3) 0.4731(2) 0.4586(2) 0.0356(6) Uani d . 1 . .
H H8B 1.2266 0.3994 0.4437 0.043 Uiso calc R 1 . .
C C9B 0.5121(3) 0.2445(2) 0.1623(2) 0.0368(6) Uani d . 1 . .
H H9B2 0.5382 0.2095 0.0997 0.044 Uiso calc R 1 . .
H H9B1 0.5101 0.1948 0.1963 0.044 Uiso calc R 1 . .
C C10B 0.3479(4) 0.3179(3) 0.0803(2) 0.0470(8) Uani d . 1 . .
H H10D 0.3735 0.2794 0.0193 0.071 Uiso calc R 1 . .
H H10F 0.4148 0.3921 0.1108 0.071 Uiso calc R 1 . .
H H10E 0.2484 0.3218 0.0693 0.071 Uiso calc R 1 . .
C C11B 0.2541(4) 0.1409(3) 0.0978(3) 0.0578(9) Uani d . 1 . .
H H11D 0.2795 0.1022 0.0368 0.087 Uiso calc R 1 . .
H H11E 0.1549 0.1453 0.0868 0.087 Uiso calc R 1 . .
H H11F 0.2607 0.1012 0.1394 0.087 Uiso calc R 1 . .
C C12B 0.3156(4) 0.3150(3) 0.2399(2) 0.0504(8) Uani d . 1 . .
H H12D 0.2158 0.3178 0.2276 0.076 Uiso calc R 1 . .
H H12E 0.3813 0.3896 0.2711 0.076 Uiso calc R 1 . .
H H12F 0.3221 0.2751 0.2813 0.076 Uiso calc R 1 . .
H H4B 0.940(4) 0.579(3) 0.370(3) 0.051(11) Uiso d . 1 . .
H H5B 1.166(6) 0.804(4) 0.500(4) 0.085(17) Uiso d . 1 . .
H H6B 1.454(5) 0.816(4) 0.621(3) 0.075(15) Uiso d . 1 . .
H H4A 0.075(5) 0.430(4) 0.143(3) 0.070(14) Uiso d . 1 . .
H H5A -0.147(5) 0.177(4) -0.030(3) 0.067(14) Uiso d . 1 . .
H H6A -0.427(6) 0.165(5) -0.114(4) 0.10(2) Uiso d . 1 . .
H H2NB 0.758(4) 0.276(3) 0.254(2) 0.038(9) Uiso d . 1 . .
H H2NA 0.212(4) 0.731(3) 0.267(3) 0.044(11) Uiso d . 1 . .
C C13 0.7289(7) 0.0438(5) 0.1584(4) 0.1002(18) Uani d . 1 . .
H H13A 0.8041 0.0717 0.1271 0.150 Uiso calc R 1 . .
H H13B 0.6329 0.0310 0.1224 0.150 Uiso calc R 1 . .
H H13C 0.7380 -0.0251 0.1608 0.150 Uiso calc R 1 . .
O O7 0.7452(4) 0.1197(3) 0.2501(3) 0.0843(10) Uani d . 1 . .
H H7O 0.8265 0.1296 0.2811 0.126 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl3 Zn1 Cl1 . . 109.97(5) ?
Cl3 Zn1 Cl2 . . 110.89(5) ?
Cl1 Zn1 Cl2 . . 107.16(5) ?
Cl3 Zn1 Cl4 . . 113.17(6) ?
Cl1 Zn1 Cl4 . . 105.36(5) ?
Cl2 Zn1 Cl4 . . 109.97(6) ?
C4A O4A H4A . . 103(3) ?
C5A O5A H5A . . 108(3) ?
C6A O6A H6A . . 113(4) ?
C4B O4B H4B . . 102(3) ?
C5B O5B H5B . . 106(4) ?
C6B O6B H6B . . 112(3) ?
C13 O7 H7O . . 109.5 ?
C2A N1A N2A . . 116.7(3) ?
C1A N2A N1A . . 118.6(3) ?
C1A N2A H2NA . . 126(3) ?
N1A N2A H2NA . . 116(3) ?
C12A N3A C9A . . 112.0(3) ?
C12A N3A C11A . . 110.4(3) ?
C9A N3A C11A . . 106.7(3) ?
C12A N3A C10A . . 108.2(3) ?
C9A N3A C10A . . 112.0(3) ?
C11A N3A C10A . . 107.4(3) ?
C2B N1B N2B . . 117.1(2) ?
C1B N2B N1B . . 118.6(3) ?
C1B N2B H2NB . . 124(2) ?
N1B N2B H2NB . . 116(2) ?
C11B N3B C10B . . 109.3(2) ?
C11B N3B C12B . . 108.3(3) ?
C10B N3B C12B . . 109.5(3) ?
C11B N3B C9B . . 107.3(2) ?
C10B N3B C9B . . 111.6(2) ?
C12B N3B C9B . . 110.8(2) ?
O1A C1A N2A . . 123.6(3) ?
O1A C1A C9A . . 124.5(3) ?
N2A C1A C9A . . 112.0(3) ?
N1A C2A C3A . . 119.6(3) ?
N1A C2A H2A . . 120.2 ?
C3A C2A H2A . . 120.2 ?
C4A C3A C8A . . 118.3(3) ?
C4A C3A C2A . . 122.4(3) ?
C8A C3A C2A . . 119.2(3) ?
O4A C4A C5A . . 117.7(3) ?
O4A C4A C3A . . 122.1(3) ?
C5A C4A C3A . . 120.2(3) ?
O5A C5A C4A . . 122.5(3) ?
O5A C5A C6A . . 117.6(3) ?
C4A C5A C6A . . 119.8(3) ?
O6A C6A C7A . . 119.7(3) ?
O6A C6A C5A . . 119.4(3) ?
C7A C6A C5A . . 121.0(3) ?
C8A C7A C6A . . 119.5(3) ?
C8A C7A H7A . . 120.3 ?
C6A C7A H7A . . 120.3 ?
C7A C8A C3A . . 121.3(3) ?
C7A C8A H9A . . 119.4 ?
C3A C8A H9A . . 119.4 ?
N3A C9A C1A . . 115.2(3) ?
N3A C9A H9A1 . . 108.5 ?
C1A C9A H9A1 . . 108.5 ?
N3A C9A H9A2 . . 108.5 ?
C1A C9A H9A2 . . 108.5 ?
H9A1 C9A H9A2 . . 107.5 ?
N3A C10A H10B . . 109.5 ?
N3A C10A H10A . . 109.5 ?
H10B C10A H10A . . 109.5 ?
N3A C10A H10C . . 109.5 ?
H10B C10A H10C . . 109.5 ?
H10A C10A H10C . . 109.5 ?
N3A C11A H11A . . 109.5 ?
N3A C11A H11C . . 109.5 ?
H11A C11A H11C . . 109.5 ?
N3A C11A H11B . . 109.5 ?
H11A C11A H11B . . 109.5 ?
H11C C11A H11B . . 109.5 ?
N3A C12A H12C . . 109.5 ?
N3A C12A H12A . . 109.5 ?
H12C C12A H12A . . 109.5 ?
N3A C12A H12B . . 109.5 ?
H12C C12A H12B . . 109.5 ?
H12A C12A H12B . . 109.5 ?
O1B C1B N2B . . 124.5(3) ?
O1B C1B C9B . . 124.6(3) ?
N2B C1B C9B . . 110.9(2) ?
N1B C2B C3B . . 120.2(3) ?
N1B C2B H2B . . 119.9 ?
C3B C2B H2B . . 119.9 ?
C4B C3B C8B . . 118.9(3) ?
C4B C3B C2B . . 120.9(2) ?
C8B C3B C2B . . 120.2(3) ?
O4B C4B C5B . . 116.0(3) ?
O4B C4B C3B . . 124.0(3) ?
C5B C4B C3B . . 120.0(3) ?
O5B C5B C6B . . 117.4(3) ?
O5B C5B C4B . . 122.5(3) ?
C6B C5B C4B . . 120.1(3) ?
O6B C6B C7B . . 118.6(3) ?
O6B C6B C5B . . 121.4(3) ?
C7B C6B C5B . . 120.1(3) ?
C8B C7B C6B . . 119.7(3) ?
C8B C7B H7B . . 120.1 ?
C6B C7B H7B . . 120.1 ?
C7B C8B C3B . . 121.2(3) ?
C7B C8B H8B . . 119.4 ?
C3B C8B H8B . . 119.4 ?
N3B C9B C1B . . 114.8(2) ?
N3B C9B H9B2 . . 108.6 ?
C1B C9B H9B2 . . 108.6 ?
N3B C9B H9B1 . . 108.6 ?
C1B C9B H9B1 . . 108.6 ?
H9B2 C9B H9B1 . . 107.5 ?
N3B C10B H10D . . 109.5 ?
N3B C10B H10F . . 109.5 ?
H10D C10B H10F . . 109.5 ?
N3B C10B H10E . . 109.5 ?
H10D C10B H10E . . 109.5 ?
H10F C10B H10E . . 109.5 ?
N3B C11B H11D . . 109.5 ?
N3B C11B H11E . . 109.5 ?
H11D C11B H11E . . 109.5 ?
N3B C11B H11F . . 109.5 ?
H11D C11B H11F . . 109.5 ?
H11E C11B H11F . . 109.5 ?
N3B C12B H12D . . 109.5 ?
N3B C12B H12E . . 109.5 ?
H12D C12B H12E . . 109.5 ?
N3B C12B H12F . . 109.5 ?
H12D C12B H12F . . 109.5 ?
H12E C12B H12F . . 109.5 ?
O7 C13 H13A . . 109.5 ?
O7 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
O7 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
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
Zn1 Cl3 . 2.2467(13) ?
Zn1 Cl1 . 2.2661(11) ?
Zn1 Cl2 . 2.2731(18) ?
Zn1 Cl4 . 2.2870(12) ?
O1A C1A . 1.208(4) ?
O4A C4A . 1.356(3) ?
O4A H4A . 0.84(4) ?
O5A C5A . 1.369(4) ?
O5A H5A . 0.82(5) ?
O6A C6A . 1.362(4) ?
O6A H6A . 0.82(6) ?
N1A C2A . 1.285(4) ?
N1A N2A . 1.373(4) ?
N2A C1A . 1.346(4) ?
N2A H2NA . 0.75(4) ?
N3A C12A . 1.484(5) ?
N3A C9A . 1.494(4) ?
N3A C11A . 1.497(5) ?
N3A C10A . 1.505(5) ?
C1A C9A . 1.513(4) ?
C2A C3A . 1.441(4) ?
C2A H2A . 0.9300 ?
C3A C4A . 1.405(4) ?
C3A C8A . 1.407(4) ?
C4A C5A . 1.382(4) ?
C5A C6A . 1.390(4) ?
C6A C7A . 1.378(5) ?
C7A C8A . 1.371(5) ?
C7A H7A . 0.9300 ?
C8A H9A . 0.9300 ?
C9A H9A1 . 0.9700 ?
C9A H9A2 . 0.9700 ?
C10A H10B . 0.9600 ?
C10A H10A . 0.9600 ?
C10A H10C . 0.9600 ?
C11A H11A . 0.9600 ?
C11A H11C . 0.9600 ?
C11A H11B . 0.9600 ?
C12A H12C . 0.9600 ?
C12A H12A . 0.9600 ?
C12A H12B . 0.9600 ?
O1B C1B . 1.203(4) ?
O4B C4B . 1.357(3) ?
O4B H4B . 0.80(4) ?
O5B C5B . 1.371(4) ?
O5B H5B . 0.77(5) ?
O6B C6B . 1.359(4) ?
O6B H6B . 0.85(5) ?
N1B C2B . 1.276(4) ?
N1B N2B . 1.366(3) ?
N2B C1B . 1.352(4) ?
N2B H2NB . 0.79(3) ?
N3B C11B . 1.493(4) ?
N3B C10B . 1.495(4) ?
N3B C12B . 1.504(4) ?
N3B C9B . 1.506(4) ?
C1B C9B . 1.523(4) ?
C2B C3B . 1.454(4) ?
C2B H2B . 0.9300 ?
C3B C4B . 1.396(4) ?
C3B C8B . 1.397(4) ?
C4B C5B . 1.390(4) ?
C5B C6B . 1.389(4) ?
C6B C7B . 1.388(4) ?
C7B C8B . 1.373(4) ?
C7B H7B . 0.9300 ?
C8B H8B . 0.9300 ?
C9B H9B2 . 0.9700 ?
C9B H9B1 . 0.9700 ?
C10B H10D . 0.9600 ?
C10B H10F . 0.9600 ?
C10B H10E . 0.9600 ?
C11B H11D . 0.9600 ?
C11B H11E . 0.9600 ?
C11B H11F . 0.9600 ?
C12B H12D . 0.9600 ?
C12B H12E . 0.9600 ?
C12B H12F . 0.9600 ?
C13 O7 . 1.355(6) ?
O7 H7O . 0.8200 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
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
O4A H4A N1A 1_555 0.84(5) 1.82(5) 2.592(4) 153(5) y
O5A H5A Cl2 2_565 0.83(5) 2.29(5) 3.094(4) 167(3) y
O6A H6A O5A 1_555 0.82(7) 2.30(6) 2.693(4) 110(5) y
O6A H6A Cl4 2_565 0.82(7) 2.64(6) 3.317(3) 141(5) y
O4B H4B N1B 1_555 0.80(4) 1.86(4) 2.599(4) 155(4) y
O5B H5B O4B 1_555 0.77(6) 2.28(6) 2.721(4) 118(5) y
O5B H5B Cl1 1_655 0.77(6) 2.60(5) 3.217(3) 139(5) y
O6B H6B O5B 1_555 0.85(5) 2.32(5) 2.728(4) 110(4) y
O6B H6B Cl4 2_776 0.85(5) 2.59(5) 3.193(3) 129(4) y
C10A H10A O1A 1_555 0.96 2.34 2.992(5) 124 y
C10B H10F O1B 1_555 0.96 2.33 2.978(4) 124 y
C10B H10E O4A 1_555 0.96 2.50 3.404(5) 157 y
C10B H10F O1B 1_555 0.96 2.33 2.978(4) 124 y
C12A H12A O6A 2_565 0.96 2.60 3.307(6) 131 y
C12A H12B O1A 1_555 0.96 2.41 3.043(7) 123 y
C12B H12E O1B 1_555 0.96 2.40 3.028(5) 123 y
C12A H12C Cl1 1_655 0.96 2.83 3.715(5) 154 y
O7 H7O Cl3 1_645 0.82 2.44 3.251(4) 169 y
N2A H2NA Cl1 1_555 0.77(4) 2.59(4) 3.287(3) 154(4) y
N2B H2NB O7 1_555 0.78(4) 2.05(4) 2.826(5) 175(4) y
