#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7001403
loop_
_publ_author_name
'Bélombé, M. M.'
'Nenwa, J.'
'Mbiangué, Y. A.'
'Majoumo-Mbé, F.'
'Lönnecke, P.'
'Hey-Hawkins, E.'
_publ_section_title
;
 Hydrogen-bonded pillars of alternating chiral complex cations and
 anions: 1. Synthesis, characterization, X-ray structure and thermal
 stability of catena-{[Co(H2oxado)3][Cr(C2O4)3]·5H2O} and of its
 precursor (H3oxado)[Co(H2oxado)3](SO4)2·2H2O
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4519
_journal_page_last               4525
_journal_paper_doi               10.1039/b818793b
_journal_year                    2009
_chemical_formula_sum            'C12 H24 Co Cr N12 O22.5'
_chemical_formula_weight         807.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.409(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.8792(8)
_cell_length_b                   17.7159(14)
_cell_length_c                   17.6960(14)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.18
_cell_volume                     3024.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP3 for Windows (L. J. Farrugia, 1997)'
_computing_publication_material  'WINGX (L.J. Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick,1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0876
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.49
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.020
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7572
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1529
_reflns_number_gt                3956
_reflns_number_total             7572
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818793b.txt
_cod_data_source_block           c1361fin
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C12 H24 Co Cr N12 O22.50'
_cod_database_code               7001403
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.08486(5) 0.31725(3) 0.38149(3) 0.01692(15) Uani 1 1 d . . .
Cr1 Cr 0.58367(6) 0.32111(3) 0.38164(4) 0.01978(17) Uani 1 1 d . . .
O1 O 0.2930(3) 0.21440(17) 0.47260(19) 0.0340(8) Uani 1 1 d D . .
O2 O -0.0635(3) 0.43266(15) 0.45233(17) 0.0256(7) Uani 1 1 d D . .
O3 O 0.2702(3) 0.44731(15) 0.43001(17) 0.0257(7) Uani 1 1 d D . .
O4 O -0.1424(3) 0.32037(17) 0.24135(17) 0.0287(7) Uani 1 1 d D . .
O5 O 0.2088(3) 0.28863(17) 0.24577(17) 0.0272(7) Uani 1 1 d D . .
O6 O -0.0632(3) 0.20076(17) 0.45107(18) 0.0303(7) Uani 1 1 d D . .
O7 O 0.4392(3) 0.36592(15) 0.29928(16) 0.0236(7) Uani 1 1 d . . .
O8 O 0.6834(3) 0.41420(15) 0.36580(16) 0.0241(7) Uani 1 1 d . . .
O9 O 0.3920(3) 0.47100(18) 0.2282(2) 0.0402(8) Uani 1 1 d . . .
O10 O 0.6464(3) 0.52649(17) 0.30645(18) 0.0362(8) Uani 1 1 d . . .
O11 O 0.5033(3) 0.36858(16) 0.46098(16) 0.0241(7) Uani 1 1 d . . .
O12 O 0.7290(3) 0.29270(16) 0.47153(16) 0.0255(7) Uani 1 1 d . . .
O13 O 0.5669(3) 0.41084(17) 0.58227(17) 0.0339(8) Uani 1 1 d . . .
O14 O 0.7892(3) 0.3098(2) 0.59968(19) 0.0444(9) Uani 1 1 d . . .
O15 O 0.4792(3) 0.22620(15) 0.38256(16) 0.0241(7) Uani 1 1 d . . .
O16 O 0.6681(3) 0.26326(16) 0.30845(16) 0.0260(7) Uani 1 1 d . . .
O17 O 0.4582(3) 0.10975(17) 0.3330(2) 0.0411(9) Uani 1 1 d . . .
O18 O 0.6533(4) 0.15369(18) 0.24553(19) 0.0405(8) Uani 1 1 d . . .
O19 O 0.1828(5) 0.0991(3) 0.5773(3) 0.0995(18) Uani 1 1 d . . .
O20 O 0.9285(15) 0.1631(6) 0.6140(5) 0.213(10) Uani 0.701(13) 1 d P . .
O20F O 0.730(2) 0.075(2) 0.5826(9) 0.23(2) Uani 0.299(13) 1 d P . .
O21 O 0.4517(15) 0.0618(6) 0.4947(6) 0.128(5) Uani 0.50 1 d P . .
O22 O 0.5273(6) 0.1963(3) 0.5942(3) 0.1098(19) Uani 1 1 d . . .
O23 O -0.0871(18) 0.0321(6) 0.4954(8) 0.074(6) Uani 0.378(16) 1 d P . .
O23F O -0.2206(19) 0.0549(9) 0.4591(9) 0.191(8) Uani 0.622(16) 1 d P . .
N1 N 0.2189(3) 0.28166(17) 0.46943(19) 0.0204(7) Uani 1 1 d . . .
N2 N 0.0173(3) 0.36716(17) 0.46256(19) 0.0193(7) Uani 1 1 d . . .
N3 N 0.2736(5) 0.2813(2) 0.6056(2) 0.0363(10) Uani 1 1 d D . .
N4 N 0.0985(4) 0.4139(2) 0.5874(2) 0.0307(9) Uani 1 1 d D . .
N5 N 0.1760(3) 0.41093(18) 0.37036(19) 0.0204(7) Uani 1 1 d . . .
N6 N -0.0443(3) 0.36070(18) 0.29542(19) 0.0212(8) Uani 1 1 d . . .
N7 N 0.1387(4) 0.5320(2) 0.3190(2) 0.0278(9) Uani 1 1 d D . .
N8 N -0.0745(4) 0.4566(2) 0.2023(2) 0.0339(10) Uani 1 1 d D . .
N9 N 0.1535(3) 0.25904(18) 0.30657(19) 0.0214(7) Uani 1 1 d . . .
N10 N -0.0126(3) 0.22484(18) 0.38720(19) 0.0205(7) Uani 1 1 d . . .
N11 N 0.1052(5) 0.1519(2) 0.2282(2) 0.0333(9) Uani 1 1 d D . .
N12 N -0.0087(5) 0.0966(2) 0.3573(3) 0.0376(10) Uani 1 1 d D . .
C1 C 0.2063(4) 0.3054(2) 0.5370(3) 0.0229(9) Uani 1 1 d . . .
C2 C 0.1020(4) 0.3665(2) 0.5299(2) 0.0206(9) Uani 1 1 d . . .
C3 C 0.1098(4) 0.4593(2) 0.3209(2) 0.0186(9) Uani 1 1 d . . .
C4 C -0.0125(4) 0.4247(2) 0.2686(2) 0.0208(9) Uani 1 1 d . . .
C5 C 0.0970(4) 0.1929(2) 0.2900(2) 0.0219(9) Uani 1 1 d . . .
C6 C 0.0186(4) 0.1681(2) 0.3474(2) 0.0217(9) Uani 1 1 d . . .
C7 C 0.4667(4) 0.4332(2) 0.2776(2) 0.0243(9) Uani 1 1 d . . .
C8 C 0.6112(4) 0.4638(2) 0.3192(2) 0.0252(10) Uani 1 1 d . . .
C9 C 0.5857(4) 0.3721(2) 0.5294(2) 0.0238(9) Uani 1 1 d . . .
C10 C 0.7139(4) 0.3209(2) 0.5368(3) 0.0256(10) Uani 1 1 d . . .
C11 C 0.5091(5) 0.1728(2) 0.3386(3) 0.0277(10) Uani 1 1 d . . .
C12 C 0.6206(4) 0.1956(2) 0.2914(2) 0.0260(10) Uani 1 1 d . . .
H1N H 0.335(3) 0.254(2) 0.604(2) 0.021(12) Uiso 1 1 d D . .
H1O H 0.346(5) 0.219(3) 0.440(3) 0.059(18) Uiso 1 1 d D . .
H2N H 0.255(4) 0.295(2) 0.6457(17) 0.024(13) Uiso 1 1 d D . .
H2O H -0.147(3) 0.420(3) 0.434(3) 0.055(17) Uiso 1 1 d D . .
H3N H 0.170(3) 0.417(3) 0.618(2) 0.046(17) Uiso 1 1 d D . .
H3O H 0.334(4) 0.414(2) 0.443(3) 0.060(18) Uiso 1 1 d D . .
H4N H 0.046(5) 0.448(2) 0.569(3) 0.056(18) Uiso 1 1 d D . .
H4O H -0.202(5) 0.303(3) 0.266(3) 0.065(19) Uiso 1 1 d D . .
H5N H 0.201(4) 0.545(3) 0.354(2) 0.035(14) Uiso 1 1 d D . .
H5O H 0.277(4) 0.313(3) 0.275(3) 0.055(17) Uiso 1 1 d D . .
H6N H 0.090(4) 0.557(2) 0.287(2) 0.028(13) Uiso 1 1 d D . .
H6O H -0.115(4) 0.237(2) 0.462(3) 0.045(16) Uiso 1 1 d D . .
H7N H -0.045(4) 0.5002(16) 0.195(3) 0.036(14) Uiso 1 1 d D . .
H8N H -0.145(3) 0.433(2) 0.177(2) 0.030(13) Uiso 1 1 d D . .
H9N H 0.132(5) 0.173(3) 0.191(2) 0.049(17) Uiso 1 1 d D . .
H10N H 0.054(4) 0.1148(19) 0.214(3) 0.035(14) Uiso 1 1 d D . .
H11N H 0.017(5) 0.061(2) 0.333(3) 0.054(12) Uiso 1 1 d D . .
H12N H -0.057(5) 0.089(3) 0.390(2) 0.054(12) Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 Co1 N9 80.38(14) . . ?
N10 Co1 N5 176.87(14) . . ?
N9 Co1 N5 98.67(14) . . ?
N10 Co1 N1 86.76(14) . . ?
N9 Co1 N1 95.68(14) . . ?
N5 Co1 N1 96.31(13) . . ?
N10 Co1 N2 95.43(14) . . ?
N9 Co1 N2 174.57(14) . . ?
N5 Co1 N2 85.69(14) . . ?
N1 Co1 N2 80.56(14) . . ?
N10 Co1 N6 97.38(14) . . ?
N9 Co1 N6 86.61(14) . . ?
N5 Co1 N6 79.57(13) . . ?
N1 Co1 N6 175.57(14) . . ?
N2 Co1 N6 97.41(14) . . ?
O11 Cr1 O12 82.36(12) . . ?
O11 Cr1 O16 173.81(12) . . ?
O12 Cr1 O16 93.44(12) . . ?
O11 Cr1 O8 92.00(12) . . ?
O12 Cr1 O8 91.65(11) . . ?
O16 Cr1 O8 92.66(12) . . ?
O11 Cr1 O7 90.96(12) . . ?
O12 Cr1 O7 170.72(12) . . ?
O16 Cr1 O7 93.71(12) . . ?
O8 Cr1 O7 82.12(11) . . ?
O11 Cr1 O15 93.84(12) . . ?
O12 Cr1 O15 93.87(12) . . ?
O16 Cr1 O15 81.87(12) . . ?
O8 Cr1 O15 172.45(12) . . ?
O7 Cr1 O15 92.99(11) . . ?
N1 O1 H1O 106(4) . . ?
N2 O2 H2O 108(4) . . ?
N5 O3 H3O 103(4) . . ?
N6 O4 H4O 107(4) . . ?
N9 O5 H5O 96(4) . . ?
N10 O6 H6O 106(3) . . ?
C7 O7 Cr1 115.0(2) . . ?
C8 O8 Cr1 115.5(2) . . ?
C9 O11 Cr1 114.8(3) . . ?
C10 O12 Cr1 114.7(3) . . ?
C11 O15 Cr1 115.4(3) . . ?
C12 O16 Cr1 116.7(3) . . ?
C1 N1 O1 113.2(3) . . ?
C1 N1 Co1 117.0(3) . . ?
O1 N1 Co1 125.3(3) . . ?
C2 N2 O2 111.3(3) . . ?
C2 N2 Co1 114.9(3) . . ?
O2 N2 Co1 124.4(2) . . ?
C1 N3 H1N 114(3) . . ?
C1 N3 H2N 123(3) . . ?
H1N N3 H2N 123(5) . . ?
C2 N4 H3N 114(4) . . ?
C2 N4 H4N 106(4) . . ?
H3N N4 H4N 128(5) . . ?
C3 N5 O3 111.1(3) . . ?
C3 N5 Co1 117.5(3) . . ?
O3 N5 Co1 124.7(2) . . ?
C4 N6 O4 112.5(3) . . ?
C4 N6 Co1 117.9(3) . . ?
O4 N6 Co1 125.4(2) . . ?
C3 N7 H5N 113(3) . . ?
C3 N7 H6N 117(3) . . ?
H5N N7 H6N 129(5) . . ?
C4 N8 H7N 115(3) . . ?
C4 N8 H8N 115(3) . . ?
H7N N8 H8N 129(4) . . ?
C5 N9 O5 112.4(3) . . ?
C5 N9 Co1 116.2(3) . . ?
O5 N9 Co1 125.6(2) . . ?
C6 N10 O6 111.7(3) . . ?
C6 N10 Co1 116.8(3) . . ?
O6 N10 Co1 125.1(2) . . ?
C5 N11 H9N 118(3) . . ?
C5 N11 H10N 123(3) . . ?
H9N N11 H10N 113(5) . . ?
C6 N12 H11N 124(4) . . ?
C6 N12 H12N 114(4) . . ?
H11N N12 H12N 122(5) . . ?
N1 C1 N3 127.7(4) . . ?
N1 C1 C2 111.2(4) . . ?
N3 C1 C2 121.1(4) . . ?
N2 C2 N4 125.5(4) . . ?
N2 C2 C1 112.5(4) . . ?
N4 C2 C1 122.0(4) . . ?
N5 C3 N7 125.5(4) . . ?
N5 C3 C4 111.8(3) . . ?
N7 C3 C4 122.6(4) . . ?
N6 C4 N8 126.5(4) . . ?
N6 C4 C3 111.3(3) . . ?
N8 C4 C3 122.2(4) . . ?
N9 C5 N11 125.3(4) . . ?
N9 C5 C6 112.2(4) . . ?
N11 C5 C6 122.6(4) . . ?
N10 C6 N12 126.3(4) . . ?
N10 C6 C5 111.3(3) . . ?
N12 C6 C5 122.3(4) . . ?
O9 C7 O7 125.8(4) . . ?
O9 C7 C8 120.0(4) . . ?
O7 C7 C8 114.1(4) . . ?
O10 C8 O8 126.9(4) . . ?
O10 C8 C7 120.5(4) . . ?
O8 C8 C7 112.6(3) . . ?
O13 C9 O11 125.2(4) . . ?
O13 C9 C10 122.0(4) . . ?
O11 C9 C10 112.8(4) . . ?
O14 C10 O12 126.0(4) . . ?
O14 C10 C9 120.3(4) . . ?
O12 C10 C9 113.7(4) . . ?
O17 C11 O15 124.9(4) . . ?
O17 C11 C12 121.0(4) . . ?
O15 C11 C12 114.0(4) . . ?
O18 C12 O16 126.4(4) . . ?
O18 C12 C11 121.6(4) . . ?
O16 C12 C11 112.0(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N10 1.913(3) . ?
Co1 N9 1.915(3) . ?
Co1 N5 1.919(3) . ?
Co1 N1 1.920(3) . ?
Co1 N2 1.923(3) . ?
Co1 N6 1.925(3) . ?
Cr1 O11 1.946(3) . ?
Cr1 O12 1.966(3) . ?
Cr1 O16 1.972(3) . ?
Cr1 O8 1.972(3) . ?
Cr1 O7 1.974(3) . ?
Cr1 O15 1.975(3) . ?
O1 N1 1.393(4) . ?
O1 H1O 0.87(3) . ?
O2 N2 1.398(4) . ?
O2 H2O 0.85(3) . ?
O3 N5 1.404(4) . ?
O3 H3O 0.86(3) . ?
O4 N6 1.402(4) . ?
O4 H4O 0.87(3) . ?
O5 N9 1.408(4) . ?
O5 H5O 0.87(3) . ?
O6 N10 1.397(4) . ?
O6 H6O 0.87(3) . ?
O7 C7 1.299(5) . ?
O8 C8 1.308(5) . ?
O9 C7 1.216(5) . ?
O10 C8 1.199(5) . ?
O11 C9 1.307(5) . ?
O12 C10 1.296(5) . ?
O13 C9 1.206(5) . ?
O14 C10 1.214(5) . ?
O15 C11 1.298(5) . ?
O16 C12 1.298(5) . ?
O17 C11 1.221(5) . ?
O18 C12 1.196(5) . ?
O23 O23F 1.396(17) . ?
N1 C1 1.299(5) . ?
N2 C2 1.301(5) . ?
N3 C1 1.322(5) . ?
N3 H1N 0.78(2) . ?
N3 H2N 0.81(2) . ?
N4 C2 1.326(5) . ?
N4 H3N 0.80(2) . ?
N4 H4N 0.82(2) . ?
N5 C3 1.298(5) . ?
N6 C4 1.293(5) . ?
N7 C3 1.321(5) . ?
N7 H5N 0.81(2) . ?
N7 H6N 0.80(2) . ?
N8 C4 1.328(5) . ?
N8 H7N 0.85(2) . ?
N8 H8N 0.85(2) . ?
N9 C5 1.304(5) . ?
N10 C6 1.302(5) . ?
N11 C5 1.330(5) . ?
N11 H9N 0.85(2) . ?
N11 H10N 0.84(2) . ?
N12 C6 1.315(5) . ?
N12 H11N 0.83(2) . ?
N12 H12N 0.83(2) . ?
C1 C2 1.481(5) . ?
C3 C4 1.488(5) . ?
C5 C6 1.470(6) . ?
C7 C8 1.556(6) . ?
C9 C10 1.540(6) . ?
C11 C12 1.571(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1O O15 0.87(3) 1.82(3) 2.688(4) 172(5) .
O2 H2O O8 0.85(3) 1.84(3) 2.656(4) 160(5) 1_455
O3 H3O O11 0.86(3) 1.82(3) 2.648(4) 161(5) .
O4 H4O O16 0.87(3) 1.76(3) 2.626(4) 175(6) 1_455
O5 H5O O7 0.87(3) 1.83(3) 2.651(4) 157(5) .
O6 H6O O12 0.87(3) 1.87(3) 2.705(4) 161(5) 1_455
N3 H1N O22 0.78(2) 2.20(2) 2.968(7) 169(4) .
N4 H4N O2 0.82(2) 2.13(5) 2.597(5) 116(4) .
N4 H3N O10 0.80(2) 2.24(3) 2.993(5) 157(5) 3_666
N7 H6N O17 0.80(2) 2.27(3) 2.991(5) 151(4) 2
N8 H7N O17 0.85(2) 2.22(2) 3.063(5) 175(5) 2
N8 H8N O19 0.85(2) 2.25(3) 3.055(6) 159(4) 4_565
N11 H10N O13 0.84(2) 2.40(5) 2.762(5) 107(4) 4_565
N12 H12N O23 0.83(2) 2.20(4) 2.948(12) 149(5) .
N12 H11N O9 0.83(2) 2.22(2) 3.053(5) 174(5) 2_545
