#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104705.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_2104705
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                107.2708(17)
_cell_angle_beta                 94.0866(13)
_cell_angle_gamma                105.7498(12)
_cell_formula_units_Z            2
_cell_length_a                   6.8625(2)
_cell_length_b                   13.0680(3)
_cell_length_c                   17.5693(5)
_cell_measurement_reflns_used    25612
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.07
_cell_volume                     1428.17(7)
_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      100(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25612
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.776
_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    1.649
_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         0.447
_refine_diff_density_min         -0.732
_refine_ls_extinction_coef       0.0065(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6476
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0393
_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)+(0.0568P)²+0.4415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                5285
_reflns_number_total             6476
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5011.cif
_cod_data_source_block           mh68100
_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        1428.16(7)
_cod_database_code               2104705
_cod_database_fobs_code          2104705
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 0.35663(4) 0.58026(2) 0.260268(15) 0.02533(11) Uani d . 1 . .
N N2 0.5096(3) 0.73809(15) 0.29648(10) 0.0257(4) Uani d . 1 . .
C C3 0.6912(3) 0.77214(18) 0.27247(13) 0.0278(4) Uani d . 1 . .
C C4 0.8082(4) 0.88466(19) 0.29920(14) 0.0315(5) Uani d . 1 . .
H H4 0.9363 0.9082 0.2822 0.038 Uiso calc R 1 . .
C C5 0.7335(4) 0.96177(19) 0.35135(14) 0.0323(5) Uani d . 1 . .
H H5 0.8119 1.0392 0.3710 0.039 Uiso calc R 1 . .
C C6 0.5447(4) 0.92679(18) 0.37513(13) 0.0305(5) Uani d . 1 . .
H H6 0.4914 0.9795 0.4101 0.037 Uiso calc R 1 . .
C C7 0.4360(3) 0.81275(18) 0.34642(13) 0.0272(4) Uani d . 1 . .
C C8 0.7457(3) 0.67991(18) 0.21706(13) 0.0293(5) Uani d . 1 . .
H H8 0.8688 0.6927 0.1949 0.035 Uiso calc R 1 . .
N N9 0.6190(3) 0.58106(15) 0.20005(11) 0.0300(4) Uani d . 1 . .
O O10 0.6770(3) 0.49960(14) 0.14556(11) 0.0392(4) Uani d D 1 . .
H H10 0.597(4) 0.442(2) 0.1386(18) 0.047(4) Uiso d D 1 . .
C C11 0.2374(3) 0.76220(18) 0.36671(13) 0.0288(5) Uani d . 1 . .
H H11 0.1686 0.8061 0.4013 0.035 Uiso calc R 1 . .
N N12 0.1618(3) 0.65467(15) 0.33476(11) 0.0273(4) Uani d . 1 . .
O O13 -0.0225(3) 0.61153(14) 0.35671(11) 0.0350(4) Uani d D 1 . .
H H13 -0.056(5) 0.5477(18) 0.3376(18) 0.047(4) Uiso d D 1 . .
N N14 0.2053(3) 0.41782(14) 0.22236(10) 0.0251(4) Uani d . 1 . .
C C15 0.0749(3) 0.37009(18) 0.15133(12) 0.0264(4) Uani d . 1 . .
C C16 -0.0341(3) 0.25609(18) 0.12321(13) 0.0290(5) Uani d . 1 . .
H H16 -0.1278 0.2243 0.0737 0.035 Uiso calc R 1 . .
C C17 -0.0039(4) 0.18967(18) 0.16846(14) 0.0306(5) Uani d . 1 . .
H H17 -0.0759 0.1113 0.1500 0.037 Uiso calc R 1 . .
C C18 0.1319(3) 0.23794(17) 0.24098(13) 0.0284(5) Uani d . 1 . .
H H18 0.1561 0.1931 0.2722 0.034 Uiso calc R 1 . .
C C19 0.2324(3) 0.35341(17) 0.26714(13) 0.0264(4) Uani d . 1 . .
C C20 0.0557(3) 0.44456(18) 0.10555(13) 0.0284(5) Uani d . 1 . .
H H20 -0.0285 0.4165 0.0540 0.034 Uiso calc R 1 . .
N N21 0.1564(3) 0.54886(15) 0.13744(11) 0.0274(4) Uani d . 1 . .
O O22 0.1283(3) 0.61196(14) 0.08880(10) 0.0349(4) Uani d D 1 . .
H H22 0.174(5) 0.6747(19) 0.1174(17) 0.047(4) Uiso d D 1 . .
C C23 0.3725(3) 0.41146(17) 0.34437(13) 0.0272(4) Uani d . 1 . .
H H23 0.3907 0.3730 0.3812 0.033 Uiso calc R 1 . .
N N24 0.4697(3) 0.51614(15) 0.36028(10) 0.0268(4) Uani d . 1 . .
O O25 0.6003(2) 0.56217(13) 0.43320(9) 0.0318(4) Uani d D 1 . .
H H25 0.656(4) 0.6254(19) 0.4352(18) 0.047(4) Uiso d D 1 . .
Cl Cl26 0.73509(8) 0.84916(4) 0.53464(3) 0.02790(13) Uani d . 1 . .
O O27 0.7929(3) 0.78733(13) 0.46082(9) 0.0332(4) Uani d . 1 . .
O O28 0.5140(2) 0.81472(14) 0.52660(10) 0.0360(4) Uani d . 1 . .
O O29 0.8198(3) 0.82189(15) 0.60108(10) 0.0390(4) Uani d . 1 . .
O O30 0.8142(2) 0.96729(12) 0.54852(10) 0.0328(4) Uani d . 1 . .
Cl Cl31 0.27712(9) 0.90565(4) 0.14989(3) 0.03166(14) Uani d . 1 . .
O O32 0.2388(3) 0.82494(14) 0.19354(10) 0.0414(4) Uani d . 1 . .
O O33 0.4920(3) 0.96221(16) 0.16291(12) 0.0512(5) Uani d . 1 . .
O O34 0.1690(3) 0.98430(16) 0.17871(13) 0.0555(5) Uani d . 1 . .
O O35 0.2054(3) 0.84370(16) 0.06513(10) 0.0486(5) Uani d . 1 . .
O O36 -0.1940(2) 0.39171(13) 0.29160(10) 0.0335(4) Uani d . 1 . .
C C37 -0.2256(3) 0.32576(18) 0.32980(14) 0.0311(5) Uani d . 1 . .
C C38 -0.3688(4) 0.20861(19) 0.29110(15) 0.0353(5) Uani d . 1 . .
H H38A -0.4748 0.1940 0.3244 0.042 Uiso calc R 1 . .
H H38B -0.2917 0.1545 0.2863 0.042 Uiso calc R 1 . .
H H38C -0.4336 0.2006 0.2372 0.042 Uiso calc R 1 . .
C C39 -0.1244(4) 0.3579(2) 0.41562(15) 0.0404(6) Uani d . 1 . .
H H39A -0.0551 0.3031 0.4203 0.048 Uiso calc R 1 . .
H H39B -0.2285 0.3586 0.4510 0.048 Uiso calc R 1 . .
H H39C -0.0236 0.4330 0.4316 0.048 Uiso calc R 1 . .
O O40 0.4625(3) 0.28378(13) 0.10387(10) 0.0373(4) Uani d . 1 . .
C C41 0.3796(4) 0.2277(2) 0.03463(14) 0.0334(5) Uani d . 1 . .
C C42 0.3606(4) 0.2797(2) -0.02956(17) 0.0444(6) Uani d . 1 . .
H H42A 0.4078 0.2396 -0.0776 0.053 Uiso calc R 1 . .
H H42B 0.4448 0.3590 -0.0096 0.053 Uiso calc R 1 . .
H H42C 0.2167 0.2746 -0.0436 0.053 Uiso calc R 1 . .
C C43 0.2892(4) 0.1025(2) 0.01011(16) 0.0421(6) Uani d . 1 . .
H H43A 0.2960 0.0789 0.0580 0.050 Uiso calc R 1 . .
H H43B 0.3667 0.0663 -0.0283 0.050 Uiso calc R 1 . .
H H43C 0.1456 0.0802 -0.0154 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'
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 . . 178.75(7) ?
N2 Cu1 N9 . . 77.87(7) ?
N14 Cu1 N9 . . 100.92(7) ?
N2 Cu1 N12 . . 77.71(7) ?
N14 Cu1 N12 . . 103.51(7) ?
N9 Cu1 N12 . . 155.52(7) ?
N2 Cu1 N24 . . 103.87(7) ?
N14 Cu1 N24 . . 75.87(7) ?
N9 Cu1 N24 . . 95.71(7) ?
N12 Cu1 N24 . . 91.69(7) ?
N2 Cu1 N21 . . 104.84(7) ?
N14 Cu1 N21 . . 75.40(7) ?
N9 Cu1 N21 . . 89.31(7) ?
N12 Cu1 N21 . . 95.33(7) ?
N24 Cu1 N21 . . 151.27(6) ?
C7 N2 C3 . . 120.65(18) ?
C7 N2 Cu1 . . 119.71(15) ?
C3 N2 Cu1 . . 119.62(15) ?
N2 C3 C4 . . 121.2(2) ?
N2 C3 C8 . . 113.26(19) ?
C4 C3 C8 . . 125.6(2) ?
C5 C4 C3 . . 118.3(2) ?
C5 C4 H4 . . 120.8 ?
C3 C4 H4 . . 120.8 ?
C4 C5 C6 . . 120.5(2) ?
C4 C5 H5 . . 119.8 ?
C6 C5 H5 . . 119.8 ?
C7 C6 C5 . . 118.2(2) ?
C7 C6 H6 . . 120.9 ?
C5 C6 H6 . . 120.9 ?
N2 C7 C6 . . 121.2(2) ?
N2 C7 C11 . . 113.86(18) ?
C6 C7 C11 . . 125.0(2) ?
N9 C8 C3 . . 116.55(19) ?
N9 C8 H8 . . 121.7 ?
C3 C8 H8 . . 121.7 ?
C8 N9 O10 . . 113.14(18) ?
C8 N9 Cu1 . . 112.67(15) ?
O10 N9 Cu1 . . 134.16(14) ?
N9 O10 H10 . . 108(2) ?
N12 C11 C7 . . 115.81(19) ?
N12 C11 H11 . . 122.1 ?
C7 C11 H11 . . 122.1 ?
C11 N12 O13 . . 113.42(18) ?
C11 N12 Cu1 . . 112.90(15) ?
O13 N12 Cu1 . . 133.67(13) ?
N12 O13 H13 . . 108(2) ?
C19 N14 C15 . . 119.46(18) ?
C19 N14 Cu1 . . 120.14(14) ?
C15 N14 Cu1 . . 120.41(14) ?
N14 C15 C16 . . 121.7(2) ?
N14 C15 C20 . . 116.43(18) ?
C16 C15 C20 . . 121.87(19) ?
C17 C16 C15 . . 118.9(2) ?
C17 C16 H16 . . 120.6 ?
C15 C16 H16 . . 120.6 ?
C16 C17 C18 . . 119.7(2) ?
C16 C17 H17 . . 120.2 ?
C18 C17 H17 . . 120.2 ?
C17 C18 C19 . . 118.8(2) ?
C17 C18 H18 . . 120.6 ?
C19 C18 H18 . . 120.6 ?
N14 C19 C18 . . 121.5(2) ?
N14 C19 C23 . . 116.40(18) ?
C18 C19 C23 . . 122.12(19) ?
N21 C20 C15 . . 117.48(19) ?
N21 C20 H20 . . 121.3 ?
C15 C20 H20 . . 121.3 ?
C20 N21 O22 . . 112.80(18) ?
C20 N21 Cu1 . . 110.20(14) ?
O22 N21 Cu1 . . 136.87(13) ?
N21 O22 H22 . . 104(2) ?
N24 C23 C19 . . 117.44(19) ?
N24 C23 H23 . . 121.3 ?
C19 C23 H23 . . 121.3 ?
C23 N24 O25 . . 112.95(17) ?
C23 N24 Cu1 . . 109.90(14) ?
O25 N24 Cu1 . . 136.96(13) ?
N24 O25 H25 . . 104(2) ?
O30 Cl26 O28 . . 110.50(10) ?
O30 Cl26 O29 . . 109.97(10) ?
O28 Cl26 O29 . . 109.28(10) ?
O30 Cl26 O27 . . 109.65(9) ?
O28 Cl26 O27 . . 108.95(10) ?
O29 Cl26 O27 . . 108.45(10) ?
O34 Cl31 O33 . . 110.29(12) ?
O34 Cl31 O35 . . 110.91(13) ?
O33 Cl31 O35 . . 109.79(12) ?
O34 Cl31 O32 . . 108.69(11) ?
O33 Cl31 O32 . . 109.38(12) ?
O35 Cl31 O32 . . 107.73(10) ?
O36 C37 C38 . . 120.2(2) ?
O36 C37 C39 . . 122.2(2) ?
C38 C37 C39 . . 117.6(2) ?
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 . . 122.1(2) ?
O40 C41 C43 . . 121.2(2) ?
C42 C41 C43 . . 116.7(2) ?
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 . 1.9263(18) ?
Cu1 N14 . 1.9732(17) ?
Cu1 N9 . 2.1514(19) ?
Cu1 N12 . 2.1553(18) ?
Cu1 N24 . 2.3291(18) ?
Cu1 N21 . 2.3364(18) ?
N2 C7 . 1.341(3) ?
N2 C3 . 1.347(3) ?
C3 C4 . 1.386(3) ?
C3 C8 . 1.463(3) ?
C4 C5 . 1.384(3) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.390(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.389(3) ?
C6 H6 . 0.9500 ?
C7 C11 . 1.464(3) ?
C8 N9 . 1.280(3) ?
C8 H8 . 0.9500 ?
N9 O10 . 1.374(2) ?
O10 H10 . 0.77(2) ?
C11 N12 . 1.286(3) ?
C11 H11 . 0.9500 ?
N12 O13 . 1.370(2) ?
O13 H13 . 0.76(2) ?
N14 C19 . 1.349(3) ?
N14 C15 . 1.350(3) ?
C15 C16 . 1.389(3) ?
C15 C20 . 1.460(3) ?
C16 C17 . 1.383(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.387(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.393(3) ?
C18 H18 . 0.9500 ?
C19 C23 . 1.466(3) ?
C20 N21 . 1.276(3) ?
C20 H20 . 0.9500 ?
N21 O22 . 1.389(2) ?
O22 H22 . 0.78(2) ?
C23 N24 . 1.283(3) ?
C23 H23 . 0.9500 ?
N24 O25 . 1.376(2) ?
O25 H25 . 0.80(2) ?
Cl26 O30 . 1.4284(16) ?
Cl26 O28 . 1.4438(17) ?
Cl26 O29 . 1.4459(17) ?
Cl26 O27 . 1.4550(16) ?
Cl31 O34 . 1.4218(19) ?
Cl31 O33 . 1.4257(19) ?
Cl31 O35 . 1.4417(18) ?
Cl31 O32 . 1.4588(17) ?
O36 C37 . 1.226(3) ?
C37 C38 . 1.497(3) ?
C37 C39 . 1.499(3) ?
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 . 1.219(3) ?
C41 C42 . 1.495(4) ?
C41 C43 . 1.497(3) ?
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 . 0.77(2) 1.91(2) 2.650(2) 162(3)
O13 H13 O36 . 0.76(2) 1.89(2) 2.640(2) 168(3)
O22 H22 O32 . 0.78(2) 1.93(2) 2.706(2) 170(3)
O22 H22 O35 . 0.78(2) 2.60(3) 3.088(2) 122(3)
O25 H25 O27 . 0.80(2) 1.96(2) 2.755(2) 170(3)
