#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104702.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_2104702
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                107.7323(17)
_cell_angle_beta                 96.0184(16)
_cell_angle_gamma                103.5657(13)
_cell_formula_units_Z            2
_cell_length_a                   7.1247(2)
_cell_length_b                   13.1767(4)
_cell_length_c                   17.2946(6)
_cell_measurement_reflns_used    27221
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.42
_cell_measurement_theta_min      2.52
_cell_volume                     1475.84(8)
_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      250(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0980
_diffrn_reflns_av_sigmaI/netI    0.0623
_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            27221
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.782
_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    1.595
_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         0.548
_refine_diff_density_min         -0.673
_refine_ls_extinction_coef       0.020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6635
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0577
_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)+(0.1018P)²+0.4601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1737
_reflns_number_gt                5229
_reflns_number_total             6636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5011.cif
_cod_data_source_block           mh68250
_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_database_code               2104702
_cod_database_fobs_code          2104702
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 0.35715(5) 0.57370(3) 0.26333(2) 0.04755(18) Uani d . 1 . .
N N2 0.4880(4) 0.7309(2) 0.30282(15) 0.0503(6) Uani d . 1 . .
C C3 0.6607(5) 0.7681(3) 0.2815(2) 0.0552(7) Uani d . 1 . .
C C4 0.7607(6) 0.8804(3) 0.3107(2) 0.0684(9) Uani d . 1 . .
H H4 0.8834 0.9065 0.2963 0.082 Uiso calc R 1 . .
C C5 0.6776(7) 0.9529(3) 0.3611(2) 0.0710(10) Uani d . 1 . .
H H5 0.7433 1.0302 0.3818 0.085 Uiso calc R 1 . .
C C6 0.5003(6) 0.9145(3) 0.3817(2) 0.0659(9) Uani d . 1 . .
H H6 0.4419 0.9645 0.4160 0.079 Uiso calc R 1 . .
C C7 0.4086(5) 0.8021(3) 0.35176(19) 0.0533(7) Uani d . 1 . .
C C8 0.7301(5) 0.6813(3) 0.2275(2) 0.0603(8) Uani d . 1 . .
H H8 0.8505 0.6982 0.2088 0.072 Uiso calc R 1 . .
N N9 0.6207(4) 0.5814(2) 0.20653(17) 0.0578(7) Uani d . 1 . .
O O10 0.6948(5) 0.5056(2) 0.1551(2) 0.0848(8) Uani d . 1 . .
H H10 0.6117 0.4429 0.1383 0.102 Uiso calc R 1 . .
C C11 0.2208(5) 0.7492(3) 0.3703(2) 0.0569(8) Uani d . 1 . .
H H11 0.1507 0.7916 0.4045 0.068 Uiso calc R 1 . .
N N12 0.1571(4) 0.6445(2) 0.33857(16) 0.0535(6) Uani d . 1 . .
O O13 -0.0163(4) 0.6008(2) 0.35871(18) 0.0721(7) Uani d . 1 . .
H H13 -0.0484 0.5313 0.3377 0.086 Uiso calc R 1 . .
N N14 0.2271(4) 0.4140(2) 0.22164(15) 0.0484(6) Uani d . 1 . .
C C15 0.1021(5) 0.3664(2) 0.14834(19) 0.0520(7) Uani d . 1 . .
C C16 0.0113(6) 0.2534(3) 0.1167(2) 0.0639(9) Uani d . 1 . .
H H16 -0.0782 0.2212 0.0652 0.077 Uiso calc R 1 . .
C C17 0.0541(6) 0.1880(3) 0.1619(2) 0.0659(9) Uani d . 1 . .
H H17 -0.0046 0.1100 0.1411 0.079 Uiso calc R 1 . .
C C18 0.1820(5) 0.2369(3) 0.2370(2) 0.0597(8) Uani d . 1 . .
H H18 0.2126 0.1929 0.2684 0.072 Uiso calc R 1 . .
C C19 0.2651(5) 0.3503(2) 0.26615(19) 0.0509(7) Uani d . 1 . .
C C20 0.0700(5) 0.4423(3) 0.1055(2) 0.0583(8) Uani d . 1 . .
H H20 -0.0160 0.4160 0.0534 0.070 Uiso calc R 1 . .
N N21 0.1605(4) 0.5442(2) 0.13992(16) 0.0549(6) Uani d . 1 . .
O O22 0.1211(5) 0.6091(2) 0.09440(16) 0.0751(8) Uani d . 1 . .
H H22 0.1775 0.6762 0.1216 0.090 Uiso calc R 1 . .
C C23 0.3985(5) 0.4096(3) 0.3458(2) 0.0540(7) Uani d . 1 . .
H H23 0.4233 0.3727 0.3835 0.065 Uiso calc R 1 . .
N N24 0.4799(4) 0.5122(2) 0.36269(16) 0.0537(6) Uani d . 1 . .
O O25 0.6046(4) 0.5610(2) 0.43859(15) 0.0683(7) Uani d . 1 . .
H H25 0.6534 0.6288 0.4469 0.082 Uiso calc R 1 . .
Cl Cl26A 0.7803(10) 0.8476(5) 0.5464(4) 0.0532(15) Uani d PD 0.50 A 1
O O27A 0.783(4) 0.771(2) 0.4668(10) 0.071(5) Uani d PD 0.50 A 1
O O28A 0.5898(17) 0.8141(16) 0.5664(9) 0.085(3) Uani d PD 0.50 A 1
O O29A 0.923(2) 0.8424(18) 0.6083(12) 0.090(4) Uani d PD 0.50 A 1
O O30A 0.817(4) 0.9571(12) 0.5433(18) 0.070(4) Uani d PD 0.50 A 1
Cl Cl26B 0.7625(12) 0.8508(6) 0.5465(4) 0.068(2) Uani d PD 0.50 B 2
O O27B 0.806(4) 0.788(2) 0.4684(10) 0.069(4) Uani d PD 0.50 B 2
O O28B 0.5550(17) 0.8244(15) 0.5413(9) 0.083(3) Uani d PD 0.50 B 2
O O29B 0.858(2) 0.824(2) 0.6105(12) 0.118(7) Uani d PD 0.50 B 2
O O30B 0.841(4) 0.9672(13) 0.5584(18) 0.073(5) Uani d PD 0.50 B 2
Cl Cl31A 0.2073(14) 0.8941(5) 0.1455(5) 0.048(2) Uiso d PD 0.20 C 1
O O32A 0.3312(19) 0.8292(10) 0.1701(8) 0.064(3) Uiso d PD 0.20 C 1
O O33A 0.262(3) 1.0011(11) 0.2191(9) 0.096(5) Uiso d PD 0.20 C 1
O O34A 0.007(2) 0.841(2) 0.1338(16) 0.175(11) Uiso d PD 0.20 C 1
O O35A 0.260(4) 0.921(2) 0.0789(11) 0.170(11) Uiso d PD 0.20 C 1
Cl Cl31B 0.2456(5) 0.8989(2) 0.1581(3) 0.0555(10) Uiso d PD 0.40 D 2
O O32B 0.2434(14) 0.8187(6) 0.1965(5) 0.070(2) Uiso d PD 0.40 D 2
O O33B 0.4310(15) 0.9600(10) 0.1701(7) 0.123(4) Uiso d PD 0.40 D 2
O O34B 0.120(2) 0.9685(11) 0.2012(9) 0.148(4) Uiso d PD 0.40 D 2
O O35B 0.1271(15) 0.8526(8) 0.0748(5) 0.101(3) Uiso d PD 0.40 D 2
Cl Cl31C 0.1861(5) 0.8977(2) 0.1602(2) 0.0503(9) Uiso d PD 0.40 E 3
O O32C 0.1698(11) 0.8190(5) 0.1996(4) 0.0625(19) Uiso d PD 0.40 E 3
O O33C 0.3580(14) 0.9946(7) 0.1860(6) 0.093(2) Uiso d PD 0.40 E 3
O O34C 0.0216(15) 0.9302(10) 0.1600(7) 0.120(3) Uiso d PD 0.40 E 3
O O35C 0.2077(14) 0.8359(7) 0.0702(4) 0.087(2) Uiso d PD 0.40 E 3
O O36 -0.1564(4) 0.3821(2) 0.29216(19) 0.0788(8) Uani d . 1 . .
C C37 -0.1971(5) 0.3190(3) 0.3305(2) 0.0642(9) Uani d . 1 . .
C C38 -0.3147(7) 0.2016(3) 0.2852(3) 0.0754(10) Uani d . 1 . .
H H38A -0.4155 0.1795 0.3160 0.091 Uiso calc R 1 . .
H H38B -0.2277 0.1532 0.2799 0.091 Uiso calc R 1 . .
H H38C -0.3781 0.1949 0.2301 0.091 Uiso calc R 1 . .
C C39 -0.1409(8) 0.3542(4) 0.4218(3) 0.0917(13) Uani d . 1 . .
H H39A -0.0501 0.3143 0.4361 0.110 Uiso calc R 1 . .
H H39B -0.2589 0.3372 0.4452 0.110 Uiso calc R 1 . .
H H39C -0.0765 0.4342 0.4444 0.110 Uiso calc R 1 . .
O O40 0.4991(5) 0.2908(2) 0.10362(19) 0.0834(8) Uani d . 1 . .
C C41 0.4248(6) 0.2372(3) 0.0327(3) 0.0736(10) Uani d . 1 . .
C C42 0.3988(9) 0.2912(5) -0.0301(3) 0.1042(16) Uani d . 1 . .
H H42A 0.4434 0.2534 -0.0798 0.125 Uiso calc R 1 . .
H H42B 0.4763 0.3694 -0.0075 0.125 Uiso calc R 1 . .
H H42C 0.2595 0.2866 -0.0443 0.125 Uiso calc R 1 . .
C C43 0.3530(9) 0.1132(4) 0.0055(4) 0.1026(16) Uani d . 1 . .
H H43A 0.3860 0.0887 0.0520 0.123 Uiso calc R 1 . .
H H43B 0.4160 0.0807 -0.0399 0.123 Uiso calc R 1 . .
H H43C 0.2101 0.0891 -0.0134 0.123 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 . . 178.96(10) ?
N2 Cu1 N9 . . 77.58(11) ?
N14 Cu1 N9 . . 101.46(11) ?
N2 Cu1 N12 . . 77.24(11) ?
N14 Cu1 N12 . . 103.72(10) ?
N9 Cu1 N12 . . 154.81(11) ?
N2 Cu1 N24 . . 104.19(10) ?
N14 Cu1 N24 . . 76.22(10) ?
N9 Cu1 N24 . . 93.82(10) ?
N12 Cu1 N24 . . 92.92(10) ?
N2 Cu1 N21 . . 103.90(10) ?
N14 Cu1 N21 . . 75.69(10) ?
N9 Cu1 N21 . . 91.63(11) ?
N12 Cu1 N21 . . 93.77(10) ?
N24 Cu1 N21 . . 151.90(10) ?
C7 N2 C3 . . 120.3(3) ?
C7 N2 Cu1 . . 120.1(2) ?
C3 N2 Cu1 . . 119.6(2) ?
N2 C3 C4 . . 120.8(3) ?
N2 C3 C8 . . 114.5(3) ?
C4 C3 C8 . . 124.7(3) ?
C5 C4 C3 . . 118.4(4) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
C6 C5 C4 . . 120.4(3) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 118.8(4) ?
C5 C6 H6 . . 120.6 ?
C7 C6 H6 . . 120.6 ?
N2 C7 C6 . . 121.3(3) ?
N2 C7 C11 . . 114.1(3) ?
C6 C7 C11 . . 124.7(3) ?
N9 C8 C3 . . 116.8(3) ?
N9 C8 H8 . . 121.6 ?
C3 C8 H8 . . 121.6 ?
C8 N9 O10 . . 113.1(3) ?
C8 N9 Cu1 . . 111.5(2) ?
O10 N9 Cu1 . . 135.4(2) ?
N9 O10 H10 . . 109.5 ?
N12 C11 C7 . . 116.9(3) ?
N12 C11 H11 . . 121.6 ?
C7 C11 H11 . . 121.6 ?
C11 N12 O13 . . 113.9(3) ?
C11 N12 Cu1 . . 111.7(2) ?
O13 N12 Cu1 . . 134.4(2) ?
N12 O13 H13 . . 109.5 ?
C15 N14 C19 . . 119.5(3) ?
C15 N14 Cu1 . . 120.7(2) ?
C19 N14 Cu1 . . 119.9(2) ?
N14 C15 C16 . . 121.8(3) ?
N14 C15 C20 . . 115.3(3) ?
C16 C15 C20 . . 122.9(3) ?
C15 C16 C17 . . 118.4(3) ?
C15 C16 H16 . . 120.8 ?
C17 C16 H16 . . 120.8 ?
C18 C17 C16 . . 119.7(3) ?
C18 C17 H17 . . 120.2 ?
C16 C17 H17 . . 120.2 ?
C19 C18 C17 . . 119.3(3) ?
C19 C18 H18 . . 120.4 ?
C17 C18 H18 . . 120.4 ?
N14 C19 C18 . . 121.3(3) ?
N14 C19 C23 . . 115.6(3) ?
C18 C19 C23 . . 123.1(3) ?
N21 C20 C15 . . 117.8(3) ?
N21 C20 H20 . . 121.1 ?
C15 C20 H20 . . 121.1 ?
C20 N21 O22 . . 113.4(3) ?
C20 N21 Cu1 . . 110.5(2) ?
O22 N21 Cu1 . . 136.0(2) ?
N21 O22 H22 . . 109.5 ?
N24 C23 C19 . . 117.5(3) ?
N24 C23 H23 . . 121.3 ?
C19 C23 H23 . . 121.3 ?
C23 N24 O25 . . 113.4(3) ?
C23 N24 Cu1 . . 110.6(2) ?
O25 N24 Cu1 . . 135.68(19) ?
N24 O25 H25 . . 109.5 ?
O30A Cl26A O29A . . 110.8(10) ?
O30A Cl26A O28A . . 110.2(11) ?
O29A Cl26A O28A . . 107.9(9) ?
O30A Cl26A O27A . . 109.9(11) ?
O29A Cl26A O27A . . 109.8(11) ?
O28A Cl26A O27A . . 108.2(11) ?
O29B Cl26B O28B . . 112.2(9) ?
O29B Cl26B O30B . . 110.2(11) ?
O28B Cl26B O30B . . 109.9(11) ?
O29B Cl26B O27B . . 108.1(11) ?
O28B Cl26B O27B . . 109.3(10) ?
O30B Cl26B O27B . . 106.9(11) ?
O35A Cl31A O34A . . 113.3(13) ?
O35A Cl31A O32A . . 110.8(12) ?
O34A Cl31A O32A . . 111.9(11) ?
O35A Cl31A O33A . . 107.4(11) ?
O34A Cl31A O33A . . 109.3(12) ?
O32A Cl31A O33A . . 103.5(8) ?
O33B Cl31B O32B . . 108.3(6) ?
O33B Cl31B O35B . . 119.2(7) ?
O32B Cl31B O35B . . 112.7(5) ?
O33B Cl31B O34B . . 111.1(8) ?
O32B Cl31B O34B . . 105.2(7) ?
O35B Cl31B O34B . . 99.2(7) ?
O34C Cl31C O32C . . 108.4(6) ?
O34C Cl31C O33C . . 109.8(6) ?
O32C Cl31C O33C . . 120.6(5) ?
O34C Cl31C O35C . . 111.0(6) ?
O32C Cl31C O35C . . 105.2(5) ?
O33C Cl31C O35C . . 101.4(5) ?
O36 C37 C39 . . 123.0(4) ?
O36 C37 C38 . . 119.4(4) ?
C39 C37 C38 . . 117.6(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 . . 121.4(4) ?
O40 C41 C43 . . 120.4(4) ?
C42 C41 C43 . . 118.1(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 . 1.930(3) ?
Cu1 N14 . 1.956(3) ?
Cu1 N9 . 2.205(3) ?
Cu1 N12 . 2.206(3) ?
Cu1 N24 . 2.289(3) ?
Cu1 N21 . 2.298(3) ?
N2 C7 . 1.335(4) ?
N2 C3 . 1.347(4) ?
C3 C4 . 1.389(5) ?
C3 C8 . 1.461(5) ?
C4 C5 . 1.374(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.372(6) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.377(5) ?
C6 H6 . 0.9500 ?
C7 C11 . 1.472(5) ?
C8 N9 . 1.281(4) ?
C8 H8 . 0.9500 ?
N9 O10 . 1.369(4) ?
O10 H10 . 0.8400 ?
C11 N12 . 1.266(4) ?
C11 H11 . 0.9500 ?
N12 O13 . 1.363(4) ?
O13 H13 . 0.8400 ?
N14 C15 . 1.346(4) ?
N14 C19 . 1.352(4) ?
C15 C16 . 1.383(4) ?
C15 C20 . 1.458(4) ?
C16 C17 . 1.390(5) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.379(5) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.379(4) ?
C18 H18 . 0.9500 ?
C19 C23 . 1.460(5) ?
C20 N21 . 1.265(4) ?
C20 H20 . 0.9500 ?
N21 O22 . 1.380(3) ?
O22 H22 . 0.8400 ?
C23 N24 . 1.267(4) ?
C23 H23 . 0.9500 ?
N24 O25 . 1.378(4) ?
O25 H25 . 0.8400 ?
Cl26A O30A . 1.423(11) ?
Cl26A O29A . 1.427(12) ?
Cl26A O28A . 1.438(11) ?
Cl26A O27A . 1.443(12) ?
Cl26B O29B . 1.416(12) ?
Cl26B O28B . 1.424(12) ?
Cl26B O30B . 1.446(12) ?
Cl26B O27B . 1.459(11) ?
Cl31A O35A . 1.368(14) ?
Cl31A O34A . 1.399(15) ?
Cl31A O32A . 1.479(11) ?
Cl31A O33A . 1.519(12) ?
Cl31B O33B . 1.334(10) ?
Cl31B O32B . 1.407(7) ?
Cl31B O35B . 1.458(9) ?
Cl31B O34B . 1.517(11) ?
Cl31C O34C . 1.339(9) ?
Cl31C O32C . 1.394(7) ?
Cl31C O33C . 1.461(8) ?
Cl31C O35C . 1.564(8) ?
O36 C37 . 1.216(5) ?
C37 C39 . 1.485(6) ?
C37 C38 . 1.492(5) ?
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 . 1.202(5) ?
C41 C42 . 1.487(7) ?
C41 C43 . 1.497(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 1.85 2.664(4) 162.1
O13 H13 O36 . 0.84 1.82 2.648(4) 171.2
O22 H22 O32A . 0.84 1.93 2.759(13) 170.7
O22 H22 O32B . 0.84 1.84 2.662(8) 164.0
O22 H22 O32C . 0.84 1.97 2.727(7) 149.4
O22 H22 O35A . 0.84 3.46 4.10(2) 135.0
O22 H22 O35B . 0.84 2.77 3.319(10) 124.7
O22 H22 O35C . 0.84 2.50 3.073(9) 126.6
O25 H25 O27A . 0.84 1.79 2.63(3) 173.8
O25 H25 O27B . 0.84 2.03 2.86(3) 172.4
