#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/47/2104706.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_2104706
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                107.211(2)
_cell_angle_beta                 93.712(2)
_cell_angle_gamma                105.976(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8472(2)
_cell_length_b                   13.0645(5)
_cell_length_c                   17.5942(6)
_cell_measurement_reflns_used    11317
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      3.29
_cell_volume                     1426.92(9)
_computing_cell_refinement       'APEX 2 software, Bruker Nonius 2004'
_computing_data_collection       'APEX 2 software, Bruker Nonius 2004'
_computing_data_reduction        'SAINT, Bruker Nonius 2004'
_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      30(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Bruker X8 Apex diffractometer'
_diffrn_measurement_method       '/w and /f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0341
_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            11317
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  1.154
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2002). SADABS v. 2.03. University of
G/ottingen, Germany.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rectangular prism'
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6089
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0276
_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)+(0.0306P)²+1.0526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                5373
_reflns_number_total             6087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zb5011.cif
_cod_data_source_block           mh6830
_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        1426.92(8)
_cod_database_code               2104706
_cod_database_fobs_code          2104706
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 0.35668(3) 0.580458(16) 0.259984(11) 0.00772(6) Uani d . 1 . .
N N2 0.5121(2) 0.73926(11) 0.29580(8) 0.0086(3) Uani d . 1 . .
C C3 0.6940(3) 0.77259(14) 0.27155(9) 0.0104(3) Uani d . 1 . .
C C4 0.8135(3) 0.88532(14) 0.29751(10) 0.0114(3) Uani d . 1 . .
H H4 0.9419 0.9084 0.2801 0.014 Uiso calc R 1 . .
C C5 0.7383(3) 0.96349(14) 0.35012(10) 0.0116(3) Uani d . 1 . .
H H5 0.8171 1.0409 0.3693 0.014 Uiso calc R 1 . .
C C6 0.5494(3) 0.92865(14) 0.37447(10) 0.0107(3) Uani d . 1 . .
H H6 0.4968 0.9816 0.4096 0.013 Uiso calc R 1 . .
C C7 0.4382(3) 0.81391(14) 0.34607(9) 0.0098(3) Uani d . 1 . .
C C8 0.7489(3) 0.67981(14) 0.21580(10) 0.0108(3) Uani d . 1 . .
H H8 0.8721 0.6925 0.1933 0.013 Uiso calc R 1 . .
N N9 0.6203(2) 0.58045(12) 0.19930(8) 0.0108(3) Uani d . 1 . .
O O10 0.6767(2) 0.49813(10) 0.14440(7) 0.0144(2) Uani d D 1 . .
H H10 0.594(4) 0.4389(19) 0.1404(15) 0.026(3) Uiso d D 1 . .
C C11 0.2379(3) 0.76341(14) 0.36654(9) 0.0100(3) Uani d . 1 . .
H H11 0.1690 0.8073 0.4012 0.012 Uiso calc R 1 . .
N N12 0.1612(2) 0.65532(12) 0.33439(8) 0.0102(3) Uani d . 1 . .
O O13 -0.02491(19) 0.61178(10) 0.35641(8) 0.0136(2) Uani d D 1 . .
H H13 -0.062(4) 0.5446(18) 0.3332(15) 0.026(3) Uiso d D 1 . .
N N14 0.2036(2) 0.41762(11) 0.22253(8) 0.0081(2) Uani d . 1 . .
C C15 0.0723(3) 0.36926(14) 0.15163(9) 0.0099(3) Uani d . 1 . .
C C16 -0.0387(3) 0.25509(14) 0.12381(10) 0.0112(3) Uani d . 1 . .
H H16 -0.1323 0.2235 0.0746 0.013 Uiso calc R 1 . .
C C17 -0.0102(3) 0.18780(14) 0.16961(10) 0.0113(3) Uani d . 1 . .
H H17 -0.0822 0.1094 0.1514 0.014 Uiso calc R 1 . .
C C18 0.1255(3) 0.23730(14) 0.24230(10) 0.0110(3) Uani d . 1 . .
H H18 0.1479 0.1929 0.2741 0.013 Uiso calc R 1 . .
C C19 0.2279(2) 0.35282(14) 0.26781(9) 0.0093(3) Uani d . 1 . .
C C20 0.0548(3) 0.44388(14) 0.10498(10) 0.0101(3) Uani d . 1 . .
H H20 -0.0287 0.4157 0.0535 0.012 Uiso calc R 1 . .
N N21 0.1574(2) 0.54876(12) 0.13689(8) 0.0106(3) Uani d . 1 . .
O O22 0.1309(2) 0.61191(11) 0.08812(7) 0.0133(2) Uani d D 1 . .
H H22 0.180(4) 0.6744(19) 0.1172(15) 0.026(3) Uiso d D 1 . .
C C23 0.3690(3) 0.41179(14) 0.34532(10) 0.0103(3) Uani d . 1 . .
H H23 0.3856 0.3738 0.3825 0.012 Uiso calc R 1 . .
N N24 0.4678(2) 0.51576(12) 0.36038(8) 0.0101(3) Uani d . 1 . .
O O25 0.59941(19) 0.56277(10) 0.43334(7) 0.0123(2) Uani d D 1 . .
H H25 0.652(4) 0.6251(18) 0.4360(15) 0.026(3) Uiso d D 1 . .
Cl Cl26 0.73327(6) 0.84941(3) 0.53318(2) 0.00900(9) Uani d . 1 . .
O O27 0.79322(19) 0.78883(10) 0.45889(7) 0.0123(2) Uani d . 1 . .
O O28 0.51059(19) 0.81485(10) 0.52508(7) 0.0137(2) Uani d . 1 . .
O O29 0.8168(2) 0.82020(11) 0.59919(7) 0.0143(2) Uani d . 1 . .
O O30 0.81419(19) 0.96892(10) 0.54840(7) 0.0127(2) Uani d . 1 . .
Cl Cl31 0.28283(6) 0.90646(3) 0.14951(2) 0.00973(9) Uani d . 1 . .
O O32 0.2409(2) 0.82523(10) 0.19364(7) 0.0145(2) Uani d . 1 . .
O O33 0.5008(2) 0.96156(11) 0.16205(8) 0.0175(3) Uani d . 1 . .
O O34 0.1746(2) 0.98699(11) 0.17805(8) 0.0179(3) Uani d . 1 . .
O O35 0.2097(2) 0.84415(11) 0.06436(7) 0.0168(3) Uani d . 1 . .
O O36 -0.20036(19) 0.39218(10) 0.29049(7) 0.0122(2) Uani d . 1 . .
C C37 -0.2308(3) 0.32599(14) 0.32883(10) 0.0110(3) Uani d . 1 . .
C C38 -0.3781(3) 0.20867(14) 0.29120(10) 0.0128(3) Uani d . 1 . .
H H38A -0.4823 0.1949 0.3257 0.015 Uiso calc R 1 . .
H H38B -0.3025 0.1538 0.2854 0.015 Uiso calc R 1 . .
H H38C -0.4455 0.2009 0.2380 0.015 Uiso calc R 1 . .
C C39 -0.1268(3) 0.35842(15) 0.41424(10) 0.0153(3) Uani d . 1 . .
H H39A -0.0548 0.3045 0.4182 0.018 Uiso calc R 1 . .
H H39B -0.2303 0.3578 0.4502 0.018 Uiso calc R 1 . .
H H39C -0.0276 0.4341 0.4299 0.018 Uiso calc R 1 . .
O O40 0.45923(19) 0.28220(10) 0.10423(7) 0.0138(2) Uani d . 1 . .
C C41 0.3752(3) 0.22666(14) 0.03469(10) 0.0118(3) Uani d . 1 . .
C C42 0.3587(3) 0.28026(15) -0.02973(11) 0.0166(3) Uani d . 1 . .
H H42A 0.3999 0.2380 -0.0786 0.020 Uiso calc R 1 . .
H H42B 0.4494 0.3583 -0.0105 0.020 Uiso calc R 1 . .
H H42C 0.2163 0.2792 -0.0418 0.020 Uiso calc R 1 . .
C C43 0.2809(3) 0.10073(14) 0.00994(11) 0.0160(3) Uani d . 1 . .
H H43A 0.2780 0.0773 0.0580 0.019 Uiso calc R 1 . .
H H43B 0.3632 0.0640 -0.0258 0.019 Uiso calc R 1 . .
H H43C 0.1403 0.0790 -0.0184 0.019 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 . . 178.71(6) ?
N2 Cu1 N9 . . 77.94(6) ?
N14 Cu1 N9 . . 100.80(5) ?
N2 Cu1 N12 . . 77.77(6) ?
N14 Cu1 N12 . . 103.49(6) ?
N9 Cu1 N12 . . 155.65(6) ?
N2 Cu1 N24 . . 104.00(5) ?
N14 Cu1 N24 . . 75.77(5) ?
N9 Cu1 N24 . . 95.84(5) ?
N12 Cu1 N24 . . 91.63(5) ?
N2 Cu1 N21 . . 104.84(5) ?
N14 Cu1 N21 . . 75.38(5) ?
N9 Cu1 N21 . . 89.06(5) ?
N12 Cu1 N21 . . 95.50(5) ?
N24 Cu1 N21 . . 151.15(5) ?
C3 N2 C7 . . 121.11(14) ?
C3 N2 Cu1 . . 119.48(11) ?
C7 N2 Cu1 . . 119.40(12) ?
N2 C3 C4 . . 121.45(15) ?
N2 C3 C8 . . 113.61(14) ?
C4 C3 C8 . . 124.93(15) ?
C3 C4 C5 . . 117.85(16) ?
C3 C4 H4 . . 121.1 ?
C5 C4 H4 . . 121.1 ?
C6 C5 C4 . . 120.43(15) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 118.50(15) ?
C5 C6 H6 . . 120.7 ?
C7 C6 H6 . . 120.7 ?
N2 C7 C6 . . 120.64(15) ?
N2 C7 C11 . . 114.07(14) ?
C6 C7 C11 . . 125.29(15) ?
N9 C8 C3 . . 116.24(15) ?
N9 C8 H8 . . 121.9 ?
C3 C8 H8 . . 121.9 ?
C8 N9 O10 . . 113.32(14) ?
C8 N9 Cu1 . . 112.69(11) ?
O10 N9 Cu1 . . 133.93(11) ?
N9 O10 H10 . . 106.8(19) ?
N12 C11 C7 . . 115.68(14) ?
N12 C11 H11 . . 122.2 ?
C7 C11 H11 . . 122.2 ?
C11 N12 O13 . . 113.48(13) ?
C11 N12 Cu1 . . 113.06(11) ?
O13 N12 Cu1 . . 133.43(10) ?
N12 O13 H13 . . 107(2) ?
C19 N14 C15 . . 119.06(14) ?
C19 N14 Cu1 . . 120.27(11) ?
C15 N14 Cu1 . . 120.67(11) ?
N14 C15 C16 . . 122.10(15) ?
N14 C15 C20 . . 116.33(14) ?
C16 C15 C20 . . 121.57(15) ?
C15 C16 C17 . . 118.84(15) ?
C15 C16 H16 . . 120.6 ?
C17 C16 H16 . . 120.6 ?
C18 C17 C16 . . 119.10(15) ?
C18 C17 H17 . . 120.5 ?
C16 C17 H17 . . 120.5 ?
C17 C18 C19 . . 119.21(15) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
N14 C19 C18 . . 121.66(15) ?
N14 C19 C23 . . 116.06(14) ?
C18 C19 C23 . . 122.28(14) ?
N21 C20 C15 . . 117.08(14) ?
N21 C20 H20 . . 121.5 ?
C15 C20 H20 . . 121.5 ?
C20 N21 O22 . . 112.62(13) ?
C20 N21 Cu1 . . 110.45(11) ?
O22 N21 Cu1 . . 136.81(10) ?
N21 O22 H22 . . 103.0(19) ?
N24 C23 C19 . . 117.51(14) ?
N24 C23 H23 . . 121.2 ?
C19 C23 H23 . . 121.2 ?
C23 N24 O25 . . 113.22(13) ?
C23 N24 Cu1 . . 110.09(11) ?
O25 N24 Cu1 . . 136.47(10) ?
N24 O25 H25 . . 104.6(19) ?
O30 Cl26 O28 . . 110.47(7) ?
O30 Cl26 O29 . . 109.90(7) ?
O28 Cl26 O29 . . 109.25(8) ?
O30 Cl26 O27 . . 109.63(7) ?
O28 Cl26 O27 . . 109.17(7) ?
O29 Cl26 O27 . . 108.38(7) ?
O33 Cl31 O34 . . 110.85(8) ?
O33 Cl31 O35 . . 109.75(8) ?
O34 Cl31 O35 . . 110.31(8) ?
O33 Cl31 O32 . . 109.23(8) ?
O34 Cl31 O32 . . 108.87(8) ?
O35 Cl31 O32 . . 107.77(7) ?
O36 C37 C39 . . 122.08(15) ?
O36 C37 C38 . . 120.26(15) ?
C39 C37 C38 . . 117.66(14) ?
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 . . 120.98(15) ?
O40 C41 C42 . . 122.27(15) ?
C43 C41 C42 . . 116.75(15) ?
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 . 1.9386(14) ?
Cu1 N14 . 1.9780(14) ?
Cu1 N9 . 2.1559(14) ?
Cu1 N12 . 2.1567(14) ?
Cu1 N24 . 2.3403(14) ?
Cu1 N21 . 2.3450(14) ?
N2 C3 . 1.343(2) ?
N2 C7 . 1.345(2) ?
C3 C4 . 1.392(2) ?
C3 C8 . 1.472(2) ?
C4 C5 . 1.398(2) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.388(3) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.398(2) ?
C6 H6 . 0.9500 ?
C7 C11 . 1.467(2) ?
C8 N9 . 1.288(2) ?
C8 H8 . 0.9500 ?
N9 O10 . 1.3786(18) ?
O10 H10 . 0.80(2) ?
C11 N12 . 1.293(2) ?
C11 H11 . 0.9500 ?
N12 O13 . 1.3759(19) ?
O13 H13 . 0.81(2) ?
N14 C19 . 1.356(2) ?
N14 C15 . 1.356(2) ?
C15 C16 . 1.392(2) ?
C15 C20 . 1.471(2) ?
C16 C17 . 1.398(2) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.394(2) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.395(2) ?
C18 H18 . 0.9500 ?
C19 C23 . 1.478(2) ?
C20 N21 . 1.284(2) ?
C20 H20 . 0.9500 ?
N21 O22 . 1.3896(18) ?
O22 H22 . 0.79(2) ?
C23 N24 . 1.277(2) ?
C23 H23 . 0.9500 ?
N24 O25 . 1.3842(18) ?
O25 H25 . 0.78(2) ?
Cl26 O30 . 1.4401(12) ?
Cl26 O28 . 1.4505(13) ?
Cl26 O29 . 1.4554(12) ?
Cl26 O27 . 1.4627(12) ?
Cl31 O33 . 1.4373(14) ?
Cl31 O34 . 1.4398(13) ?
Cl31 O35 . 1.4543(12) ?
Cl31 O32 . 1.4697(12) ?
O36 C37 . 1.229(2) ?
C37 C39 . 1.504(2) ?
C37 C38 . 1.506(2) ?
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 . 1.228(2) ?
C41 C43 . 1.506(2) ?
C41 C42 . 1.511(2) ?
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 . 0.80(2) 1.89(2) 2.6545(18) 160(3)
O13 H13 O36 . 0.81(2) 1.85(2) 2.6406(17) 167(3)
O22 H22 O32 . 0.79(2) 1.94(2) 2.7171(18) 168(3)
O22 H22 O35 . 0.79(2) 2.61(3) 3.0904(18) 121(2)
O25 H25 O27 . 0.78(2) 1.99(2) 2.7686(18) 172(3)
