#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104703.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_2104703
loop_
_publ_author_name
'Kilner, Colin A.'
'Halcrow, Malcolm A.'
_publ_section_title
;
 Change in electronic structure in a six-coordinate copper(II) complex
 accompanied by an anion order/disorder transition
;
_journal_coeditor_code           ZB5011
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              206
_journal_page_last               212
_journal_paper_doi               10.1107/S0108768110003678
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C14 H14 Cu N6 O4, 2[Cl O4], 2[C3 H6 O]'
_chemical_formula_sum            'C20 H26 Cl2 Cu N6 O14'
_chemical_formula_weight         708.91
_chemical_name_systematic
;
Bis[2,6-bis{oximomethyl}pyridine]copper(II) diperchlorate bis-acetone
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           SHELXL-97
_cell_angle_alpha                107.936(3)
_cell_angle_beta                 95.762(2)
_cell_angle_gamma                103.4315(15)
_cell_formula_units_Z            2
_cell_length_a                   7.0855(3)
_cell_length_b                   13.1506(5)
_cell_length_c                   17.2510(8)
_cell_measurement_reflns_used    24551
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.01
_cell_volume                     1461.58(11)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '/w and /f 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  0.0958
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24551
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Using multiple and symmetry-related data measurements via the
 program SORTAV. See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.624
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6483
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0568
_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)+(0.0967P)²+0.4298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1513
_refine_ls_wR_factor_ref         0.1701
_reflns_number_gt                4699
_reflns_number_total             6483
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5011.cif
_cod_data_source_block           mh68200
_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 
;
_cod_original_cell_volume        1461.57(11)
_cod_database_code               2104703
_cod_database_fobs_code          2104703
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
Cu Cu1 0.36152(6) 0.57336(3) 0.26340(2) 0.04165(18) Uani d . 1 . .
N N2 0.4930(4) 0.7304(2) 0.30285(16) 0.0426(6) Uani d . 1 . .
C C3 0.6668(6) 0.7676(3) 0.2808(2) 0.0484(8) Uani d . 1 . .
C C4 0.7668(7) 0.8793(3) 0.3092(2) 0.0578(10) Uani d . 1 . .
H H4 0.8896 0.9048 0.2941 0.069 Uiso calc R 1 . .
C C5 0.6837(7) 0.9530(3) 0.3604(2) 0.0598(10) Uani d . 1 . .
H H5 0.7496 1.0303 0.3807 0.072 Uiso calc R 1 . .
C C6 0.5055(6) 0.9148(3) 0.3821(2) 0.0559(10) Uani d . 1 . .
H H6 0.4473 0.9653 0.4169 0.067 Uiso calc R 1 . .
C C7 0.4132(6) 0.8023(3) 0.3523(2) 0.0477(8) Uani d . 1 . .
C C8 0.7355(6) 0.6801(3) 0.2263(2) 0.0518(8) Uani d . 1 . .
H H8 0.8560 0.6965 0.2070 0.062 Uiso calc R 1 . .
N N9 0.6252(5) 0.5799(2) 0.20567(18) 0.0488(7) Uani d . 1 . .
O O10 0.6993(5) 0.5034(2) 0.1539(2) 0.0709(8) Uani d . 1 . .
H H10 0.6181 0.4402 0.1391 0.085 Uiso calc R 1 . .
C C11 0.2259(6) 0.7497(3) 0.3709(2) 0.0486(8) Uani d . 1 . .
H H11 0.1554 0.7924 0.4054 0.058 Uiso calc R 1 . .
N N12 0.1620(5) 0.6451(2) 0.33912(17) 0.0454(7) Uani d . 1 . .
O O13 -0.0129(4) 0.6010(2) 0.35984(18) 0.0610(7) Uani d . 1 . .
H H13 -0.0398 0.5312 0.3421 0.073 Uiso calc R 1 . .
N N14 0.2314(4) 0.4136(2) 0.22238(16) 0.0412(6) Uani d . 1 . .
C C15 0.1056(6) 0.3657(3) 0.1485(2) 0.0459(8) Uani d . 1 . .
C C16 0.0122(6) 0.2526(3) 0.1175(2) 0.0538(9) Uani d . 1 . .
H H16 -0.0797 0.2205 0.0666 0.065 Uiso calc R 1 . .
C C17 0.0561(6) 0.1871(3) 0.1627(2) 0.0560(9) Uani d . 1 . .
H H17 -0.0027 0.1090 0.1418 0.067 Uiso calc R 1 . .
C C18 0.1845(6) 0.2353(3) 0.2374(2) 0.0512(9) Uani d . 1 . .
H H18 0.2146 0.1911 0.2687 0.061 Uiso calc R 1 . .
C C19 0.2703(5) 0.3504(3) 0.2669(2) 0.0448(8) Uani d . 1 . .
C C20 0.0729(6) 0.4410(3) 0.1050(2) 0.0490(8) Uani d . 1 . .
H H20 -0.0127 0.4143 0.0527 0.059 Uiso calc R 1 . .
N N21 0.1634(5) 0.5438(2) 0.13989(17) 0.0481(7) Uani d . 1 . .
O O22 0.1243(5) 0.6080(2) 0.09351(16) 0.0641(8) Uani d . 1 . .
H H22 0.1624 0.6755 0.1234 0.077 Uiso calc R 1 . .
C C23 0.4028(5) 0.4090(3) 0.3460(2) 0.0466(8) Uani d . 1 . .
H H23 0.4281 0.3715 0.3833 0.056 Uiso calc R 1 . .
N N24 0.4840(4) 0.5122(2) 0.36386(17) 0.0455(7) Uani d . 1 . .
O O25 0.6093(4) 0.5606(2) 0.43922(15) 0.0578(7) Uani d . 1 . .
H H25 0.6475 0.6298 0.4501 0.069 Uiso calc R 1 . .
Cl Cl26 0.77202(15) 0.85049(7) 0.54636(5) 0.0519(3) Uani d . 1 . .
O O27 0.7967(5) 0.7797(2) 0.46750(16) 0.0609(7) Uani d . 1 . .
O O28 0.5703(6) 0.8197(3) 0.5532(2) 0.0927(12) Uani d . 1 . .
O O29 0.8951(7) 0.8374(3) 0.6108(2) 0.0962(12) Uani d . 1 . .
O O30 0.8276(5) 0.9636(2) 0.55053(18) 0.0636(7) Uani d . 1 . .
Cl Cl31A 0.2432(9) 0.8946(3) 0.1485(3) 0.0404(11) Uiso d PD 0.30 A 1
O O32A 0.3009(18) 0.8230(8) 0.1834(7) 0.074(3) Uiso d PD 0.30 A 1
O O33A 0.4056(18) 0.9831(10) 0.1608(9) 0.091(4) Uiso d PD 0.30 A 1
O O34A 0.084(2) 0.9507(11) 0.1817(8) 0.079(3) Uiso d PD 0.30 A 1
O O35A 0.1449(19) 0.8339(10) 0.0673(6) 0.063(3) Uiso d PD 0.30 A 1
Cl Cl31B 0.2317(11) 0.9006(4) 0.1657(3) 0.0456(15) Uiso d PD 0.30 B 2
O O32B 0.165(2) 0.8148(10) 0.1971(8) 0.068(5) Uiso d PD 0.30 B 2
O O33B 0.4401(16) 0.9489(11) 0.1774(8) 0.089(4) Uiso d PD 0.30 B 2
O O34B 0.183(3) 0.9951(11) 0.2211(9) 0.118(5) Uiso d PD 0.30 B 2
O O35B 0.137(3) 0.8779(17) 0.0834(9) 0.159(9) Uiso d PD 0.30 B 2
Cl Cl31C 0.1875(5) 0.8949(2) 0.1539(3) 0.0412(9) Uiso d PD 0.40 C 3
O O32C 0.2182(17) 0.8205(6) 0.2009(5) 0.043(2) Uiso d PD 0.40 C 3
O O33C 0.3470(15) 0.9965(7) 0.1926(6) 0.088(3) Uiso d PD 0.40 C 3
O O34C 0.0081(17) 0.9114(12) 0.1513(9) 0.131(5) Uiso d PD 0.40 C 3
O O35C 0.2279(16) 0.8391(7) 0.0704(5) 0.075(3) Uiso d PD 0.40 C 3
O O36 -0.1544(5) 0.3826(2) 0.29118(18) 0.0654(8) Uani d . 1 . .
C C37 -0.1958(6) 0.3183(3) 0.3295(2) 0.0546(9) Uani d . 1 . .
C C38 -0.3140(7) 0.2011(3) 0.2844(3) 0.0627(10) Uani d . 1 . .
H H38A -0.4185 0.1803 0.3144 0.075 Uiso calc R 1 . .
H H38B -0.2279 0.1519 0.2806 0.075 Uiso calc R 1 . .
H H38C -0.3734 0.1939 0.2285 0.075 Uiso calc R 1 . .
C C39 -0.1361(8) 0.3541(4) 0.4216(3) 0.0756(13) Uani d . 1 . .
H H39A -0.0188 0.3309 0.4350 0.091 Uiso calc R 1 . .
H H39B -0.2444 0.3196 0.4445 0.091 Uiso calc R 1 . .
H H39C -0.1060 0.4352 0.4456 0.091 Uiso calc R 1 . .
O O40 0.5021(5) 0.2877(2) 0.10283(18) 0.0685(8) Uani d . 1 . .
C C41 0.4259(7) 0.2352(4) 0.0322(3) 0.0639(10) Uani d . 1 . .
C C42 0.3981(9) 0.2905(5) -0.0308(3) 0.0878(15) Uani d . 1 . .
H H42A 0.4488 0.2552 -0.0800 0.105 Uiso calc R 1 . .
H H42B 0.4701 0.3696 -0.0070 0.105 Uiso calc R 1 . .
H H42C 0.2572 0.2826 -0.0465 0.105 Uiso calc R 1 . .
C C43 0.3460(9) 0.1092(4) 0.0038(3) 0.0880(15) Uani d . 1 . .
H H43A 0.3659 0.0841 0.0511 0.106 Uiso calc R 1 . .
H H43B 0.4160 0.0749 -0.0388 0.106 Uiso calc R 1 . .
H H43C 0.2046 0.0873 -0.0194 0.106 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'
Cl Cl 0.1484 0.1585 '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'
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
_geom_angle_publ_flag
N2 Cu1 N14 . . 179.09(12) ?
N2 Cu1 N12 . . 77.16(11) ?
N14 Cu1 N12 . . 103.75(11) ?
N2 Cu1 N9 . . 77.65(11) ?
N14 Cu1 N9 . . 101.43(11) ?
N12 Cu1 N9 . . 154.80(11) ?
N2 Cu1 N24 . . 103.98(11) ?
N14 Cu1 N24 . . 76.04(11) ?
N12 Cu1 N24 . . 92.55(10) ?
N9 Cu1 N24 . . 94.22(11) ?
N2 Cu1 N21 . . 103.99(11) ?
N14 Cu1 N21 . . 75.99(11) ?
N12 Cu1 N21 . . 93.73(11) ?
N9 Cu1 N21 . . 91.59(11) ?
N24 Cu1 N21 . . 152.03(10) ?
C7 N2 C3 . . 120.1(3) ?
C7 N2 Cu1 . . 120.1(2) ?
C3 N2 Cu1 . . 119.7(2) ?
N2 C3 C4 . . 121.2(3) ?
N2 C3 C8 . . 114.2(3) ?
C4 C3 C8 . . 124.5(4) ?
C3 C4 C5 . . 118.2(4) ?
C3 C4 H4 . . 120.9 ?
C5 C4 H4 . . 120.9 ?
C6 C5 C4 . . 120.3(3) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C7 C6 C5 . . 118.9(4) ?
C7 C6 H6 . . 120.6 ?
C5 C6 H6 . . 120.6 ?
N2 C7 C6 . . 121.2(4) ?
N2 C7 C11 . . 113.8(3) ?
C6 C7 C11 . . 125.0(3) ?
N9 C8 C3 . . 116.8(3) ?
N9 C8 H8 . . 121.6 ?
C3 C8 H8 . . 121.6 ?
C8 N9 O10 . . 113.0(3) ?
C8 N9 Cu1 . . 111.5(2) ?
O10 N9 Cu1 . . 135.5(2) ?
N9 O10 H10 . . 109.5 ?
N12 C11 C7 . . 117.0(3) ?
N12 C11 H11 . . 121.5 ?
C7 C11 H11 . . 121.5 ?
C11 N12 O13 . . 114.1(3) ?
C11 N12 Cu1 . . 111.9(2) ?
O13 N12 Cu1 . . 134.0(2) ?
N12 O13 H13 . . 109.5 ?
C19 N14 C15 . . 119.8(3) ?
C19 N14 Cu1 . . 119.9(2) ?
C15 N14 Cu1 . . 120.3(2) ?
N14 C15 C16 . . 121.6(3) ?
N14 C15 C20 . . 115.7(3) ?
C16 C15 C20 . . 122.7(3) ?
C15 C16 C17 . . 118.5(3) ?
C15 C16 H16 . . 120.8 ?
C17 C16 H16 . . 120.8 ?
C18 C17 C16 . . 120.1(3) ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 119.1(3) ?
C17 C18 H18 . . 120.5 ?
C19 C18 H18 . . 120.5 ?
N14 C19 C18 . . 120.9(3) ?
N14 C19 C23 . . 116.0(3) ?
C18 C19 C23 . . 123.1(3) ?
N21 C20 C15 . . 117.5(3) ?
N21 C20 H20 . . 121.3 ?
C15 C20 H20 . . 121.3 ?
C20 N21 O22 . . 113.1(3) ?
C20 N21 Cu1 . . 110.5(2) ?
O22 N21 Cu1 . . 136.4(2) ?
N21 O22 H22 . . 109.5 ?
N24 C23 C19 . . 117.8(3) ?
N24 C23 H23 . . 121.1 ?
C19 C23 H23 . . 121.1 ?
C23 N24 O25 . . 113.9(3) ?
C23 N24 Cu1 . . 110.0(2) ?
O25 N24 Cu1 . . 135.9(2) ?
N24 O25 H25 . . 109.5 ?
O28 Cl26 O29 . . 111.1(3) ?
O28 Cl26 O30 . . 109.2(2) ?
O29 Cl26 O30 . . 109.5(2) ?
O28 Cl26 O27 . . 108.7(2) ?
O29 Cl26 O27 . . 108.6(2) ?
O30 Cl26 O27 . . 109.67(17) ?
O32A Cl31A O33A . . 108.1(8) ?
O32A Cl31A O35A . . 108.6(7) ?
O33A Cl31A O35A . . 117.8(8) ?
O32A Cl31A O34A . . 119.5(7) ?
O33A Cl31A O34A . . 103.7(8) ?
O35A Cl31A O34A . . 99.5(8) ?
O32B Cl31B O35B . . 113.8(10) ?
O32B Cl31B O33B . . 118.3(9) ?
O35B Cl31B O33B . . 111.4(10) ?
O32B Cl31B O34B . . 104.0(8) ?
O35B Cl31B O34B . . 109.3(10) ?
O33B Cl31B O34B . . 98.2(8) ?
O34C Cl31C O33C . . 113.5(7) ?
O34C Cl31C O32C . . 113.4(7) ?
O33C Cl31C O32C . . 105.3(6) ?
O34C Cl31C O35C . . 113.2(7) ?
O33C Cl31C O35C . . 106.9(6) ?
O32C Cl31C O35C . . 103.8(5) ?
O36 C37 C38 . . 119.8(4) ?
O36 C37 C39 . . 122.3(4) ?
C38 C37 C39 . . 117.9(4) ?
C37 C38 H38A . . 109.5 ?
C37 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C37 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C37 C39 H39A . . 109.5 ?
C37 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C37 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
O40 C41 C42 . . 121.9(4) ?
O40 C41 C43 . . 120.6(4) ?
C42 C41 C43 . . 117.5(4) ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
C41 C43 H43A . . 109.5 ?
C41 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C41 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 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
Cu1 N2 . 1.925(3) ?
Cu1 N14 . 1.954(3) ?
Cu1 N12 . 2.197(3) ?
Cu1 N9 . 2.200(3) ?
Cu1 N24 . 2.299(3) ?
Cu1 N21 . 2.302(3) ?
N2 C7 . 1.338(4) ?
N2 C3 . 1.353(5) ?
C3 C4 . 1.380(5) ?
C3 C8 . 1.459(5) ?
C4 C5 . 1.382(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.379(6) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.377(5) ?
C6 H6 . 0.9500 ?
C7 C11 . 1.463(5) ?
C8 N9 . 1.285(5) ?
C8 H8 . 0.9500 ?
N9 O10 . 1.368(4) ?
O10 H10 . 0.8400 ?
C11 N12 . 1.263(4) ?
C11 H11 . 0.9500 ?
N12 O13 . 1.372(4) ?
O13 H13 . 0.8400 ?
N14 C19 . 1.346(4) ?
N14 C15 . 1.354(4) ?
C15 C16 . 1.385(5) ?
C15 C20 . 1.457(5) ?
C16 C17 . 1.390(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.373(6) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.398(5) ?
C18 H18 . 0.9500 ?
C19 C23 . 1.448(5) ?
C20 N21 . 1.273(4) ?
C20 H20 . 0.9500 ?
N21 O22 . 1.382(4) ?
O22 H22 . 0.8400 ?
C23 N24 . 1.269(4) ?
C23 H23 . 0.9500 ?
N24 O25 . 1.371(4) ?
O25 H25 . 0.8400 ?
Cl26 O28 . 1.419(4) ?
Cl26 O29 . 1.420(3) ?
Cl26 O30 . 1.424(3) ?
Cl26 O27 . 1.446(3) ?
Cl31A O32A . 1.378(10) ?
Cl31A O33A . 1.379(11) ?
Cl31A O35A . 1.393(10) ?
Cl31A O34A . 1.547(10) ?
Cl31B O32B . 1.402(10) ?
Cl31B O35B . 1.418(13) ?
Cl31B O33B . 1.432(12) ?
Cl31B O34B . 1.452(12) ?
Cl31C O34C . 1.337(10) ?
Cl31C O33C . 1.451(9) ?
Cl31C O32C . 1.488(7) ?
Cl31C O35C . 1.491(8) ?
O36 C37 . 1.227(5) ?
C37 C38 . 1.487(5) ?
C37 C39 . 1.495(6) ?
C38 H38A . 0.9800 ?
C38 H38B . 0.9800 ?
C38 H38C . 0.9800 ?
C39 H39A . 0.9800 ?
C39 H39B . 0.9800 ?
C39 H39C . 0.9800 ?
O40 C41 . 1.195(5) ?
C41 C42 . 1.503(7) ?
C41 C43 . 1.522(6) ?
C42 H42A . 0.9800 ?
C42 H42B . 0.9800 ?
C42 H42C . 0.9800 ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
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
O10 H10 O40 . 0.84 1.86 2.674(4) 163.9
O13 H13 O36 . 0.84 1.82 2.644(4) 165.9
O22 H22 O32A . 0.84 1.86 2.689(11) 167.3
O22 H22 O32B . 0.84 1.87 2.685(13) 161.6
O22 H22 O32C . 0.84 1.88 2.717(8) 170.7
O22 H22 O35A . 0.84 2.57 3.113(12) 123.0
O22 H22 O35B . 0.84 2.99 3.59(2) 130.3
O22 H22 O35C . 0.84 2.55 3.114(9) 125.4
O25 H25 O27 . 0.84 1.92 2.743(4) 165.2
