#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104704.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_2104704
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                107.2954(16)
_cell_angle_beta                 94.5678(12)
_cell_angle_gamma                105.3383(11)
_cell_formula_units_Z            2
_cell_length_a                   6.8970(2)
_cell_length_b                   13.1061(3)
_cell_length_c                   17.5747(5)
_cell_measurement_reflns_used    28604
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.06
_cell_volume                     1440.99(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      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28604
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.777
_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    1.634
_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         0.371
_refine_diff_density_min         -0.636
_refine_ls_extinction_coef       0.0056(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0394
_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)+(0.0495P)²+0.5400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                5328
_reflns_number_total             6556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5011.cif
_cod_data_source_block           mh68150
_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        1441.00(7)
_cod_database_code               2104704
_cod_database_fobs_code          2104704
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 0.35659(4) 0.57945(2) 0.260696(15) 0.03068(11) Uani d . 1 . .
N N2 0.5066(3) 0.73676(15) 0.29751(11) 0.0319(4) Uani d . 1 . .
C C3 0.6865(3) 0.77130(19) 0.27403(13) 0.0346(5) Uani d . 1 . .
C C4 0.8008(4) 0.8834(2) 0.30094(15) 0.0403(5) Uani d . 1 . .
H H4 0.9279 0.9073 0.2843 0.048 Uiso calc R 1 . .
C C5 0.7245(4) 0.95970(19) 0.35294(15) 0.0413(5) Uani d . 1 . .
H H5 0.8008 1.0369 0.3728 0.050 Uiso calc R 1 . .
C C6 0.5388(4) 0.92436(19) 0.37607(14) 0.0386(5) Uani d . 1 . .
H H6 0.4852 0.9766 0.4111 0.046 Uiso calc R 1 . .
C C7 0.4318(3) 0.81086(18) 0.34712(13) 0.0335(5) Uani d . 1 . .
C C8 0.7432(3) 0.68023(19) 0.21885(14) 0.0364(5) Uani d . 1 . .
H H8 0.8657 0.6937 0.1972 0.044 Uiso calc R 1 . .
N N9 0.6192(3) 0.58126(16) 0.20123(12) 0.0361(4) Uani d . 1 . .
O O10 0.6792(3) 0.50081(15) 0.14700(12) 0.0513(5) Uani d D 1 . .
H H10 0.603(4) 0.441(2) 0.1418(19) 0.057(5) Uiso d D 1 . .
C C11 0.2356(3) 0.75985(18) 0.36730(13) 0.0348(5) Uani d . 1 . .
H H11 0.1671 0.8033 0.4020 0.042 Uiso calc R 1 . .
N N12 0.1617(3) 0.65310(15) 0.33538(11) 0.0330(4) Uani d . 1 . .
O O13 -0.0208(3) 0.61008(14) 0.35704(11) 0.0437(4) Uani d D 1 . .
H H13 -0.055(5) 0.5447(19) 0.3364(18) 0.057(5) Uiso d D 1 . .
N N14 0.2092(3) 0.41776(14) 0.22205(10) 0.0298(4) Uani d . 1 . .
C C15 0.0788(3) 0.37023(18) 0.15056(13) 0.0322(5) Uani d . 1 . .
C C16 -0.0271(4) 0.25695(19) 0.12205(14) 0.0370(5) Uani d . 1 . .
H H16 -0.1206 0.2253 0.0724 0.044 Uiso calc R 1 . .
C C17 0.0056(4) 0.19044(19) 0.16708(14) 0.0381(5) Uani d . 1 . .
H H17 -0.0644 0.1123 0.1482 0.046 Uiso calc R 1 . .
C C18 0.1407(4) 0.23860(18) 0.23963(14) 0.0358(5) Uani d . 1 . .
H H18 0.1664 0.1938 0.2706 0.043 Uiso calc R 1 . .
C C19 0.2379(3) 0.35319(18) 0.26644(13) 0.0313(4) Uani d . 1 . .
C C20 0.0570(3) 0.44518(18) 0.10544(13) 0.0343(5) Uani d . 1 . .
H H20 -0.0278 0.4177 0.0539 0.041 Uiso calc R 1 . .
N N21 0.1560(3) 0.54851(15) 0.13789(11) 0.0335(4) Uani d . 1 . .
O O22 0.1254(3) 0.61191(14) 0.08990(10) 0.0442(4) Uani d D 1 . .
H H22 0.171(5) 0.6762(19) 0.1175(17) 0.057(5) Uiso d D 1 . .
C C23 0.3772(3) 0.41108(17) 0.34376(13) 0.0326(5) Uani d . 1 . .
H H23 0.3968 0.3726 0.3804 0.039 Uiso calc R 1 . .
N N24 0.4718(3) 0.51521(15) 0.36033(11) 0.0330(4) Uani d . 1 . .
O O25 0.6014(3) 0.56118(14) 0.43349(10) 0.0401(4) Uani d D 1 . .
H H25 0.660(4) 0.6240(19) 0.4383(19) 0.057(5) Uiso d D 1 . .
Cl Cl26 0.73875(8) 0.84868(4) 0.53653(3) 0.03528(14) Uani d . 1 . .
O O27 0.7932(3) 0.78552(13) 0.46270(10) 0.0427(4) Uani d . 1 . .
O O28 0.5196(3) 0.81507(15) 0.52926(11) 0.0499(4) Uani d . 1 . .
O O29 0.8271(3) 0.82389(17) 0.60343(11) 0.0553(5) Uani d . 1 . .
O O30 0.8151(3) 0.96563(13) 0.54873(10) 0.0434(4) Uani d . 1 . .
Cl Cl31 0.26813(10) 0.90450(5) 0.15095(3) 0.04124(15) Uani d . 1 . .
O O32 0.2331(3) 0.82404(15) 0.19380(11) 0.0560(5) Uani d . 1 . .
O O33 0.4797(3) 0.96208(19) 0.16471(15) 0.0754(7) Uani d . 1 . .
O O34 0.1595(4) 0.9815(2) 0.18003(17) 0.0863(8) Uani d . 1 . .
O O35 0.2001(4) 0.84384(18) 0.06653(11) 0.0675(6) Uani d . 1 . .
O O36 -0.1866(3) 0.39067(13) 0.29253(11) 0.0443(4) Uani d . 1 . .
C C37 -0.2187(4) 0.32516(19) 0.33066(15) 0.0396(5) Uani d . 1 . .
C C38 -0.3576(4) 0.20823(19) 0.29095(16) 0.0460(6) Uani d . 1 . .
H H38A -0.4622 0.1921 0.3240 0.055 Uiso calc R 1 . .
H H38B -0.2784 0.1552 0.2856 0.055 Uiso calc R 1 . .
H H38C -0.4234 0.2007 0.2372 0.055 Uiso calc R 1 . .
C C39 -0.1223(4) 0.3578(2) 0.41683(17) 0.0549(7) Uani d . 1 . .
H H39A -0.0541 0.3032 0.4229 0.066 Uiso calc R 1 . .
H H39B -0.2276 0.3593 0.4511 0.066 Uiso calc R 1 . .
H H39C -0.0219 0.4323 0.4331 0.066 Uiso calc R 1 . .
O O40 0.4681(3) 0.28523(14) 0.10367(11) 0.0483(4) Uani d . 1 . .
C C41 0.3870(4) 0.2287(2) 0.03438(16) 0.0434(6) Uani d . 1 . .
C C42 0.3650(5) 0.2801(3) -0.03011(19) 0.0604(7) Uani d . 1 . .
H H42A 0.4182 0.2427 -0.0771 0.073 Uiso calc R 1 . .
H H42B 0.4418 0.3601 -0.0092 0.073 Uiso calc R 1 . .
H H42C 0.2204 0.2711 -0.0462 0.073 Uiso calc R 1 . .
C C43 0.3012(5) 0.1043(2) 0.01018(19) 0.0587(7) Uani d . 1 . .
H H43A 0.3174 0.0810 0.0577 0.070 Uiso calc R 1 . .
H H43B 0.3738 0.0688 -0.0305 0.070 Uiso calc R 1 . .
H H43C 0.1559 0.0815 -0.0126 0.070 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 . . 178.59(7) ?
N2 Cu1 N9 . . 77.78(7) ?
N14 Cu1 N9 . . 100.85(7) ?
N2 Cu1 N12 . . 77.68(7) ?
N14 Cu1 N12 . . 103.70(7) ?
N9 Cu1 N12 . . 155.42(7) ?
N2 Cu1 N24 . . 103.94(7) ?
N14 Cu1 N24 . . 75.81(7) ?
N9 Cu1 N24 . . 95.39(7) ?
N12 Cu1 N24 . . 91.76(7) ?
N2 Cu1 N21 . . 104.80(7) ?
N14 Cu1 N21 . . 75.43(7) ?
N9 Cu1 N21 . . 89.67(7) ?
N12 Cu1 N21 . . 95.29(7) ?
N24 Cu1 N21 . . 151.24(6) ?
C7 N2 C3 . . 120.56(19) ?
C7 N2 Cu1 . . 119.70(15) ?
C3 N2 Cu1 . . 119.73(15) ?
N2 C3 C4 . . 121.3(2) ?
N2 C3 C8 . . 113.45(19) ?
C4 C3 C8 . . 125.3(2) ?
C3 C4 C5 . . 118.1(2) ?
C3 C4 H4 . . 121.0 ?
C5 C4 H4 . . 121.0 ?
C6 C5 C4 . . 120.5(2) ?
C6 C5 H5 . . 119.7 ?
C4 C5 H5 . . 119.7 ?
C5 C6 C7 . . 118.5(2) ?
C5 C6 H6 . . 120.7 ?
C7 C6 H6 . . 120.7 ?
N2 C7 C6 . . 121.0(2) ?
N2 C7 C11 . . 113.83(19) ?
C6 C7 C11 . . 125.2(2) ?
N9 C8 C3 . . 116.6(2) ?
N9 C8 H8 . . 121.7 ?
C3 C8 H8 . . 121.7 ?
C8 N9 O10 . . 113.17(18) ?
C8 N9 Cu1 . . 112.45(15) ?
O10 N9 Cu1 . . 134.34(14) ?
N9 O10 H10 . . 109(2) ?
N12 C11 C7 . . 116.09(19) ?
N12 C11 H11 . . 122.0 ?
C7 C11 H11 . . 122.0 ?
C11 N12 O13 . . 113.45(17) ?
C11 N12 Cu1 . . 112.69(15) ?
O13 N12 Cu1 . . 133.84(13) ?
N12 O13 H13 . . 108(2) ?
C19 N14 C15 . . 119.35(18) ?
C19 N14 Cu1 . . 120.27(14) ?
C15 N14 Cu1 . . 120.37(14) ?
N14 C15 C16 . . 121.6(2) ?
N14 C15 C20 . . 116.27(19) ?
C16 C15 C20 . . 122.1(2) ?
C15 C16 C17 . . 118.9(2) ?
C15 C16 H16 . . 120.5 ?
C17 C16 H16 . . 120.5 ?
C18 C17 C16 . . 119.6(2) ?
C18 C17 H17 . . 120.2 ?
C16 C17 H17 . . 120.2 ?
C17 C18 C19 . . 119.0(2) ?
C17 C18 H18 . . 120.5 ?
C19 C18 H18 . . 120.5 ?
N14 C19 C18 . . 121.5(2) ?
N14 C19 C23 . . 116.11(18) ?
C18 C19 C23 . . 122.38(19) ?
N21 C20 C15 . . 117.4(2) ?
N21 C20 H20 . . 121.3 ?
C15 C20 H20 . . 121.3 ?
C20 N21 O22 . . 112.66(18) ?
C20 N21 Cu1 . . 110.49(14) ?
O22 N21 Cu1 . . 136.75(13) ?
N21 O22 H22 . . 107(2) ?
N24 C23 C19 . . 117.74(19) ?
N24 C23 H23 . . 121.1 ?
C19 C23 H23 . . 121.1 ?
C23 N24 O25 . . 113.20(18) ?
C23 N24 Cu1 . . 109.82(14) ?
O25 N24 Cu1 . . 136.77(13) ?
N24 O25 H25 . . 108(2) ?
O30 Cl26 O29 . . 109.97(11) ?
O30 Cl26 O28 . . 110.12(11) ?
O29 Cl26 O28 . . 109.61(12) ?
O30 Cl26 O27 . . 109.57(10) ?
O29 Cl26 O27 . . 108.66(11) ?
O28 Cl26 O27 . . 108.88(11) ?
O34 Cl31 O33 . . 109.84(16) ?
O34 Cl31 O35 . . 111.64(16) ?
O33 Cl31 O35 . . 109.34(14) ?
O34 Cl31 O32 . . 108.61(13) ?
O33 Cl31 O32 . . 109.53(14) ?
O35 Cl31 O32 . . 107.83(12) ?
O36 C37 C39 . . 122.1(2) ?
O36 C37 C38 . . 120.1(2) ?
C39 C37 C38 . . 117.8(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 C43 . . 121.1(2) ?
O40 C41 C42 . . 122.0(2) ?
C43 C41 C42 . . 116.8(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 . 1.9266(18) ?
Cu1 N14 . 1.9698(17) ?
Cu1 N9 . 2.1600(19) ?
Cu1 N12 . 2.1621(18) ?
Cu1 N24 . 2.3271(18) ?
Cu1 N21 . 2.3331(18) ?
N2 C7 . 1.343(3) ?
N2 C3 . 1.345(3) ?
C3 C4 . 1.385(3) ?
C3 C8 . 1.462(3) ?
C4 C5 . 1.388(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.379(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.388(3) ?
C6 H6 . 0.9500 ?
C7 C11 . 1.464(3) ?
C8 N9 . 1.282(3) ?
C8 H8 . 0.9500 ?
N9 O10 . 1.374(2) ?
O10 H10 . 0.79(2) ?
C11 N12 . 1.282(3) ?
C11 H11 . 0.9500 ?
N12 O13 . 1.370(2) ?
O13 H13 . 0.78(2) ?
N14 C19 . 1.349(3) ?
N14 C15 . 1.354(3) ?
C15 C16 . 1.384(3) ?
C15 C20 . 1.462(3) ?
C16 C17 . 1.387(3) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.383(3) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.387(3) ?
C18 H18 . 0.9500 ?
C19 C23 . 1.463(3) ?
C20 N21 . 1.271(3) ?
C20 H20 . 0.9500 ?
N21 O22 . 1.388(2) ?
O22 H22 . 0.80(2) ?
C23 N24 . 1.279(3) ?
C23 H23 . 0.9500 ?
N24 O25 . 1.373(2) ?
O25 H25 . 0.79(2) ?
Cl26 O30 . 1.4255(16) ?
Cl26 O29 . 1.4411(18) ?
Cl26 O28 . 1.4418(18) ?
Cl26 O27 . 1.4538(16) ?
Cl31 O34 . 1.413(2) ?
Cl31 O33 . 1.418(2) ?
Cl31 O35 . 1.430(2) ?
Cl31 O32 . 1.4505(18) ?
O36 C37 . 1.225(3) ?
C37 C39 . 1.491(4) ?
C37 C38 . 1.495(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 . 1.217(3) ?
C41 C43 . 1.492(3) ?
C41 C42 . 1.497(4) ?
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 . 0.79(2) 1.89(2) 2.655(3) 162(3)
O13 H13 O36 . 0.78(2) 1.87(2) 2.642(2) 168(3)
O22 H22 O32 . 0.80(2) 1.91(2) 2.700(3) 168(3)
O22 H22 O35 . 0.80(2) 2.58(3) 3.102(3) 125(3)
O25 H25 O27 . 0.79(2) 1.97(2) 2.756(2) 173(3)
