#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/27/2222782.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_2222782
loop_
_publ_author_name
'Graia, Mohsen'
'Ksiksi, Regaya'
'Driss, Ahmed'
_publ_section_title
;
 Nonapiperidinium monohydrogen decavanadate tetranitrate
;
_journal_coeditor_code           LH2828
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m953
_journal_page_last               m954
_journal_paper_doi               10.1107/S1600536809026555
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '(C5 H12 N)9 [H V10 O28] (N O3)4'
_chemical_formula_moiety         '9(C5 H12 N +), H O28 V10 5-, 4(N O3 -)'
_chemical_formula_sum            'C45 H109 N13 O40 V10'
_chemical_formula_weight         1981.85
_chemical_name_systematic
;
Nonapiperidinium monohydrogen decavanadate tetranitrate
;
_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                105.858(2)
_cell_angle_beta                 110.335(2)
_cell_angle_gamma                92.457(2)
_cell_formula_units_Z            1
_cell_length_a                   11.593(2)
_cell_length_b                   13.290(2)
_cell_length_c                   14.676(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.17
_cell_measurement_theta_min      11.77
_cell_volume                     2015.6(5)
_computing_cell_refinement
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Macíček & Yordanov, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9193
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagone
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .14
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.317
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         8755
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0432
_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)+(0.0517P)²+1.3683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                6099
_reflns_number_total             8755
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh2828.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2222782
_cod_database_fobs_code          2222782
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
V V1 0.55004(5) 0.32924(4) 0.57070(4) 0.03398(13) Uani d . 1 . .
V V2 0.65119(4) 0.53839(4) 0.54702(4) 0.03033(12) Uani d . 1 . .
V V3 0.53337(5) 0.33546(4) 0.35568(4) 0.03371(13) Uani d . 1 . .
V V4 0.62554(5) 0.54954(4) 0.33350(4) 0.03911(14) Uani d . 1 . .
V V5 0.34440(5) 0.46252(4) 0.24253(4) 0.03735(14) Uani d . 1 . .
O O1 0.64328(19) 0.38796(15) 0.50197(15) 0.0347(5) Uani d . 1 . .
O O2 0.75038(19) 0.56505(17) 0.66911(15) 0.0381(5) Uani d . 1 . .
O O3 0.73307(19) 0.56874(17) 0.48006(16) 0.0398(5) Uani d . 1 . .
O O4 0.63901(19) 0.40224(17) 0.31868(16) 0.0402(5) Uani d . 1 . .
O O5 0.5792(2) 0.67820(17) 0.38378(16) 0.0405(5) Uani d . 1 . .
O O6 0.4801(2) 0.50774(18) 0.21948(15) 0.0442(5) Uani d . 1 . .
O O7 0.39219(19) 0.33201(16) 0.24371(15) 0.0384(5) Uani d . 1 . .
O O8 0.33299(19) 0.60716(17) 0.30494(15) 0.0388(5) Uani d . 1 . .
O O9 0.2324(2) 0.4357(2) 0.13345(16) 0.0544(6) Uani d . 1 . .
O O10 0.7271(2) 0.5810(2) 0.29078(19) 0.0591(7) Uani d . 1 . .
O O11 0.5568(2) 0.21462(17) 0.32664(17) 0.0479(6) Uani d . 1 . .
O O12 0.5744(2) 0.20838(17) 0.54415(18) 0.0493(6) Uani d . 1 . .
O O13 0.50819(17) 0.49809(15) 0.59153(14) 0.0329(4) Uani d . 1 . .
O O14 0.41649(19) 0.32453(16) 0.43204(15) 0.0377(5) Uani d . 1 . .
N NO1 0.0877(6) 0.0576(4) 0.2869(3) 0.0928(15) Uani d . 1 . .
O ON1 0.0314(4) 0.0356(4) 0.1946(3) 0.1313(17) Uani d . 1 . .
O ON2 0.0455(4) 0.0246(3) 0.3412(3) 0.1027(12) Uani d . 1 . .
O ON3 0.1908(5) 0.1153(3) 0.3274(3) 0.1214(17) Uani d . 1 . .
N NO2A 0.7294(9) 0.2038(8) -0.0230(6) 0.067(4) Uani d PD 0.50 A 1
O ON4A 0.6735(8) 0.1750(5) 0.0262(5) 0.081(2) Uani d PD 0.50 A 1
O ON5A 0.8303(11) 0.2627(12) 0.0230(8) 0.118(6) Uani d PD 0.50 A 1
O ON6A 0.6819(10) 0.1762(6) -0.1164(5) 0.095(3) Uani d PD 0.50 A 1
N NO2B 0.3155(9) 0.7704(8) 0.0289(7) 0.069(3) Uani d PD 0.50 B 2
O ON4B 0.3787(7) 0.7673(7) -0.0239(5) 0.088(2) Uani d PD 0.50 B 2
O ON5B 0.2040(8) 0.7800(15) -0.0057(10) 0.111(5) Uani d PD 0.50 B 2
O ON6B 0.3636(8) 0.7675(8) 0.1167(5) 0.097(3) Uani d PD 0.50 B 2
N NC1 0.1785(3) 0.7091(2) 0.1898(2) 0.0501(7) Uani d D 1 . .
H HC1A 0.2326 0.6740 0.2251 0.060 Uiso calc R 1 . .
H HC1B 0.2150 0.7357 0.1546 0.060 Uiso calc R 1 . .
C C11 0.1520(4) 0.7977(3) 0.2628(3) 0.0617(10) Uani d D 1 . .
H H11A 0.0981 0.8390 0.2259 0.074 Uiso calc R 1 . .
H H11B 0.2291 0.8438 0.3095 0.074 Uiso calc R 1 . .
C C12 0.0900(4) 0.7552(4) 0.3221(4) 0.0780(13) Uani d D 1 . .
H H12A 0.0693 0.8134 0.3672 0.094 Uiso calc R 1 . .
H H12B 0.1472 0.7196 0.3639 0.094 Uiso calc R 1 . .
C C13 -0.0280(4) 0.6778(4) 0.2506(5) 0.0964(17) Uani d D 1 . .
H H13A -0.0632 0.6474 0.2899 0.116 Uiso calc R 1 . .
H H13B -0.0890 0.7150 0.2142 0.116 Uiso calc R 1 . .
C C14 0.0021(4) 0.5903(4) 0.1746(4) 0.0895(16) Uani d D 1 . .
H H14A 0.0558 0.5485 0.2109 0.107 Uiso calc R 1 . .
H H14B -0.0743 0.5440 0.1268 0.107 Uiso calc R 1 . .
C C15 0.0651(4) 0.6333(3) 0.1166(3) 0.0719(12) Uani d D 1 . .
H H15A 0.0878 0.5758 0.0723 0.086 Uiso calc R 1 . .
H H15B 0.0087 0.6690 0.0743 0.086 Uiso calc R 1 . .
N NC2 0.7900(3) 0.2878(2) 0.2361(2) 0.0481(7) Uani d D 1 . .
H HC2A 0.7548 0.2636 0.1675 0.058 Uiso calc R 1 . .
H HC2B 0.7356 0.3223 0.2592 0.058 Uiso calc R 1 . .
C C21 0.8144(4) 0.1962(3) 0.2766(3) 0.0592(10) Uani d D 1 . .
H H21A 0.8686 0.1558 0.2485 0.071 Uiso calc R 1 . .
H H21B 0.7367 0.1501 0.2561 0.071 Uiso calc R 1 . .
C C22 0.8749(4) 0.2352(3) 0.3914(3) 0.0674(11) Uani d D 1 . .
H H22A 0.8949 0.1753 0.4166 0.081 Uiso calc R 1 . .
H H22B 0.8167 0.2687 0.4193 0.081 Uiso calc R 1 . .
C C23 0.9934(4) 0.3139(3) 0.4281(4) 0.0705(12) Uani d D 1 . .
H H23A 1.0562 0.2785 0.4080 0.085 Uiso calc R 1 . .
H H23B 1.0257 0.3423 0.5020 0.085 Uiso calc R 1 . .
C C24 0.9644(4) 0.4038(3) 0.3813(3) 0.0666(11) Uani d D 1 . .
H H24A 0.9089 0.4438 0.4079 0.080 Uiso calc R 1 . .
H H24B 1.0409 0.4512 0.4010 0.080 Uiso calc R 1 . .
C C25 0.9051(4) 0.3631(3) 0.2668(3) 0.0665(11) Uani d D 1 . .
H H25A 0.8849 0.4217 0.2396 0.080 Uiso calc R 1 . .
H H25B 0.9626 0.3277 0.2392 0.080 Uiso calc R 1 . .
N NC3 0.2756(3) 0.1265(2) 0.5400(2) 0.0582(8) Uani d D 1 . .
H HC3A 0.3266 0.1885 0.5636 0.070 Uiso calc R 1 . .
H HC3B 0.2239 0.1196 0.4758 0.070 Uiso calc R 1 . .
C C31 0.3514(4) 0.0395(3) 0.5372(3) 0.0701(12) Uani d D 1 . .
H H31A 0.3995 0.0433 0.4955 0.084 Uiso calc R 1 . .
H H31B 0.2971 -0.0282 0.5069 0.084 Uiso calc R 1 . .
C C32 0.4371(4) 0.0478(4) 0.6429(4) 0.0754(13) Uani d D 1 . .
H H32A 0.4980 0.1113 0.6696 0.091 Uiso calc R 1 . .
H H32B 0.4814 -0.0126 0.6407 0.091 Uiso calc R 1 . .
C C33 0.3668(5) 0.0516(4) 0.7133(4) 0.0879(15) Uani d D 1 . .
H H33A 0.4257 0.0642 0.7825 0.105 Uiso calc R 1 . .
H H33B 0.3151 -0.0162 0.6927 0.105 Uiso calc R 1 . .
C C34 0.2857(5) 0.1383(4) 0.7110(4) 0.0842(14) Uani d D 1 . .
H H34A 0.2358 0.1340 0.7512 0.101 Uiso calc R 1 . .
H H34B 0.3385 0.2067 0.7418 0.101 Uiso calc R 1 . .
C C35 0.2012(4) 0.1296(4) 0.6038(4) 0.0799(14) Uani d D 1 . .
H H35A 0.1405 0.0658 0.5758 0.096 Uiso calc R 1 . .
H H35B 0.1568 0.1898 0.6045 0.096 Uiso calc R 1 . .
N NC4 0.2310(4) 0.1475(3) 0.1487(3) 0.0796(11) Uani d D 1 . .
H HC4A 0.2795 0.2109 0.1827 0.096 Uiso calc R 1 . .
H HC4B 0.1871 0.1355 0.1856 0.096 Uiso calc R 1 . .
C C41 0.1427(5) 0.1505(4) 0.0468(5) 0.111(2) Uani d D 1 . .
H H41A 0.0856 0.0843 0.0122 0.133 Uiso calc R 1 . .
H H41B 0.0943 0.2073 0.0568 0.133 Uiso calc R 1 . .
C C42 0.2114(6) 0.1669(5) -0.0166(5) 0.114(2) Uani d D 1 . .
H H42A 0.2619 0.2364 0.0150 0.137 Uiso calc R 1 . .
H H42B 0.1526 0.1651 -0.0830 0.137 Uiso calc R 1 . .
C C43 0.2948(6) 0.0835(5) -0.0303(4) 0.119(2) Uani d D 1 . .
H H43A 0.3442 0.1007 -0.0669 0.143 Uiso calc R 1 . .
H H43B 0.2441 0.0150 -0.0701 0.143 Uiso calc R 1 . .
C C44 0.3815(5) 0.0786(5) 0.0750(4) 0.0982(17) Uani d D 1 . .
H H44A 0.4276 0.0200 0.0655 0.118 Uiso calc R 1 . .
H H44B 0.4409 0.1434 0.1102 0.118 Uiso calc R 1 . .
C C45 0.3101(5) 0.0651(4) 0.1384(4) 0.0896(16) Uani d D 1 . .
H H45A 0.2585 -0.0038 0.1075 0.108 Uiso calc R 1 . .
H H45B 0.3676 0.0678 0.2056 0.108 Uiso calc R 1 . .
N NC5 0.4959 0.6247(10) 0.0557(12) 0.074(4) Uani d PDU 0.32 C -1
H HC5A 0.4993 0.6110 0.1133 0.089 Uiso calc PR 0.32 C -1
H HC5B 0.4890 0.6935 0.0644 0.089 Uiso calc PR 0.32 C -1
C C51 0.3848 0.5597(14) -0.0301(17) 0.070(6) Uani d PDU 0.32 C -1
H H51A 0.3801 0.5738 -0.0926 0.084 Uiso calc PR 0.32 C -1
H H51B 0.3104 0.5774 -0.0173 0.084 Uiso calc PR 0.32 C -1
C C52 0.3927 0.4430(15) -0.0415(18) 0.054(5) Uani d PDU 0.32 C -1
H H52A 0.3941 0.4273 0.0196 0.065 Uiso calc PR 0.32 C -1
H H52B 0.3219 0.3988 -0.0993 0.065 Uiso calc PR 0.32 C -1
C C53 0.5118 0.4239(9) -0.0582(11) 0.051(3) Uani d PDU 0.32 C -1
H H53A 0.5073 0.4388 -0.1203 0.061 Uiso calc PR 0.32 C -1
H H53B 0.5198 0.3497 -0.0678 0.061 Uiso calc PR 0.32 C -1
C C54 0.6266 0.4906(16) 0.0293(16) 0.063(5) Uani d PDU 0.32 C -1
H H54A 0.6338 0.4759 0.0920 0.075 Uiso calc PR 0.32 C -1
H H54B 0.7008 0.4749 0.0151 0.075 Uiso calc PR 0.32 C -1
C C55 0.6128 0.6047(15) 0.0395(16) 0.068(5) Uani d PDU 0.32 C -1
H H55A 0.6830 0.6503 0.0968 0.081 Uiso calc PR 0.32 C -1
H H55B 0.6108 0.6200 -0.0219 0.081 Uiso calc PR 0.32 C -1
N NC6 0.493(2) 0.5751(14) -0.0322(17) 0.061(5) Uani d PDU 0.18 D -2
H HC6A 0.4901 0.6450 -0.0147 0.073 Uiso calc PR 0.18 D -2
H HC6B 0.4911 0.5541 -0.0964 0.073 Uiso calc PR 0.18 D -2
C C61 0.383(2) 0.519(2) -0.029(3) 0.067(8) Uani d PDU 0.18 D -2
H H61A 0.3071 0.5352 -0.0734 0.080 Uiso calc PR 0.18 D -2
H H61B 0.3835 0.5401 0.0403 0.080 Uiso calc PR 0.18 D -2
C C62 0.389(3) 0.402(2) -0.064(2) 0.055(7) Uani d PDU 0.18 D -2
H H62A 0.3159 0.3613 -0.0652 0.066 Uiso calc PR 0.18 D -2
H H62B 0.3897 0.3813 -0.1321 0.066 Uiso calc PR 0.18 D -2
C C63 0.505(3) 0.3777(17) 0.0089(19) 0.061(5) Uani d PDU 0.18 D -2
H H63A 0.5076 0.3023 -0.0104 0.073 Uiso calc PR 0.18 D -2
H H63B 0.5062 0.4006 0.0779 0.073 Uiso calc PR 0.18 D -2
C C64 0.617(3) 0.438(2) 0.003(3) 0.072(8) Uani d PDU 0.18 D -2
H H64A 0.6942 0.4223 0.0473 0.087 Uiso calc PR 0.18 D -2
H H64B 0.6150 0.4160 -0.0661 0.087 Uiso calc PR 0.18 D -2
C C65 0.611(2) 0.555(2) 0.038(3) 0.058(9) Uani d PDU 0.18 D -2
H H65A 0.6132 0.5762 0.1071 0.070 Uiso calc PR 0.18 D -2
H H65B 0.6811 0.5952 0.0359 0.070 Uiso calc PR 0.18 D -2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-5 -1 10
-3 -2 10
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
O12 V1 O8 . 2_666 104.18(11) ?
O12 V1 O5 . 2_666 101.89(11) ?
O8 V1 O5 2_666 2_666 95.28(10) ?
O12 V1 O1 . . 100.96(11) ?
O8 V1 O1 2_666 . 92.68(9) ?
O5 V1 O1 2_666 . 153.11(9) ?
O12 V1 O14 . . 99.69(10) ?
O8 V1 O14 2_666 . 155.02(9) ?
O5 V1 O14 2_666 . 86.82(9) ?
O1 V1 O14 . . 75.51(8) ?
O12 V1 O13 . . 174.38(10) ?
O8 V1 O13 2_666 . 80.74(8) ?
O5 V1 O13 2_666 . 80.13(8) ?
O1 V1 O13 . . 75.87(7) ?
O14 V1 O13 . . 75.10(7) ?
O12 V1 V3 . . 90.74(9) ?
O8 V1 V3 2_666 . 130.72(7) ?
O5 V1 V3 2_666 . 127.63(7) ?
O1 V1 V3 . . 38.07(6) ?
O14 V1 V3 . . 40.83(6) ?
O13 V1 V3 . . 83.92(5) ?
O2 V2 O3 . . 107.57(11) ?
O2 V2 O1 . . 99.52(9) ?
O3 V2 O1 . . 97.77(10) ?
O2 V2 O14 . 2_666 95.78(9) ?
O3 V2 O14 . 2_666 94.86(10) ?
O1 V2 O14 . 2_666 156.18(9) ?
O2 V2 O13 . . 88.43(9) ?
O3 V2 O13 . . 163.72(9) ?
O1 V2 O13 . . 82.11(8) ?
O14 V2 O13 2_666 . 80.16(8) ?
O2 V2 O13 . 2_666 165.82(9) ?
O3 V2 O13 . 2_666 86.29(9) ?
O1 V2 O13 . 2_666 81.06(8) ?
O14 V2 O13 2_666 2_666 79.69(8) ?
O13 V2 O13 . 2_666 77.59(8) ?
O2 V2 V5 . 2_666 39.01(7) ?
O3 V2 V5 . 2_666 146.50(8) ?
O1 V2 V5 . 2_666 92.17(6) ?
O14 V2 V5 2_666 2_666 88.30(6) ?
O13 V2 V5 . 2_666 49.42(5) ?
O13 V2 V5 2_666 2_666 126.97(6) ?
O2 V2 V4 . . 144.46(8) ?
O3 V2 V4 . . 36.99(7) ?
O1 V2 V4 . . 90.73(6) ?
O14 V2 V4 2_666 . 87.29(6) ?
O13 V2 V4 . . 126.83(5) ?
O13 V2 V4 2_666 . 49.30(5) ?
V5 V2 V4 2_666 . 174.76(2) ?
O11 V3 O4 . . 103.86(11) ?
O11 V3 O7 . . 101.51(11) ?
O4 V3 O7 . . 95.26(10) ?
O11 V3 O1 . . 100.88(10) ?
O4 V3 O1 . . 92.61(9) ?
O7 V3 O1 . . 153.70(9) ?
O11 V3 O14 . . 99.32(11) ?
O4 V3 O14 . . 155.65(9) ?
O7 V3 O14 . . 87.27(9) ?
O1 V3 O14 . . 75.62(8) ?
O11 V3 O13 . 2_666 173.84(10) ?
O4 V3 O13 . 2_666 81.88(8) ?
O7 V3 O13 . 2_666 79.94(8) ?
O1 V3 O13 . 2_666 76.38(7) ?
O14 V3 O13 . 2_666 74.71(8) ?
O11 V3 V1 . . 90.45(9) ?
O4 V3 V1 . . 130.59(7) ?
O7 V3 V1 . . 128.29(7) ?
O1 V3 V1 . . 37.99(6) ?
O14 V3 V1 . . 41.02(6) ?
O13 V3 V1 2_666 . 84.03(5) ?
O11 V3 V5 . . 133.84(8) ?
O4 V3 V5 . . 83.23(7) ?
O7 V3 V5 . . 32.56(6) ?
O1 V3 V5 . . 124.61(6) ?
O14 V3 V5 . . 86.12(6) ?
O13 V3 V5 2_666 . 48.29(5) ?
V1 V3 V5 . . 119.61(2) ?
O10 V4 O6 . . 103.65(12) ?
O10 V4 O5 . . 103.03(12) ?
O6 V4 O5 . . 92.59(10) ?
O10 V4 O4 . . 100.98(12) ?
O6 V4 O4 . . 88.62(10) ?
O5 V4 O4 . . 154.94(9) ?
O10 V4 O3 . . 101.07(11) ?
O6 V4 O3 . . 154.99(9) ?
O5 V4 O3 . . 85.48(9) ?
O4 V4 O3 . . 82.99(9) ?
O10 V4 O13 . 2_666 174.85(11) ?
O6 V4 O13 . 2_666 81.17(8) ?
O5 V4 O13 . 2_666 78.32(8) ?
O4 V4 O13 . 2_666 77.15(8) ?
O3 V4 O13 . 2_666 74.01(8) ?
O10 V4 V2 . . 131.42(10) ?
O6 V4 V2 . . 124.76(7) ?
O5 V4 V2 . . 80.44(7) ?
O4 V4 V2 . . 78.37(6) ?
O3 V4 V2 . . 30.36(6) ?
O13 V4 V2 2_666 . 43.65(5) ?
O10 V4 V5 . . 136.23(10) ?
O6 V4 V5 . . 32.60(7) ?
O5 V4 V5 . . 85.55(7) ?
O4 V4 V5 . . 82.07(7) ?
O3 V4 V5 . . 122.51(6) ?
O13 V4 V5 2_666 . 48.57(5) ?
V2 V4 V5 . . 92.184(19) ?
O9 V5 O6 . . 103.89(12) ?
O9 V5 O7 . . 102.81(11) ?
O6 V5 O7 . . 93.08(10) ?
O9 V5 O8 . . 101.31(11) ?
O6 V5 O8 . . 89.64(10) ?
O7 V5 O8 . . 154.30(9) ?
O9 V5 O2 . 2_666 100.73(11) ?
O6 V5 O2 . 2_666 155.14(9) ?
O7 V5 O2 . 2_666 84.73(9) ?
O8 V5 O2 . 2_666 82.19(9) ?
O9 V5 O13 . 2_666 174.15(11) ?
O6 V5 O13 . 2_666 81.70(8) ?
O7 V5 O13 . 2_666 78.39(8) ?
O8 V5 O13 . 2_666 76.73(8) ?
O2 V5 O13 2_666 2_666 73.60(7) ?
O9 V5 V2 . 2_666 131.76(10) ?
O6 V5 V2 . 2_666 124.20(7) ?
O7 V5 V2 . 2_666 80.10(6) ?
O8 V5 V2 . 2_666 77.28(6) ?
O2 V5 V2 2_666 2_666 31.04(6) ?
O13 V5 V2 2_666 2_666 42.56(5) ?
O9 V5 V4 . . 136.76(10) ?
O6 V5 V4 . . 32.90(7) ?
O7 V5 V4 . . 86.10(7) ?
O8 V5 V4 . . 82.40(7) ?
O2 V5 V4 2_666 . 122.33(6) ?
O13 V5 V4 2_666 . 48.80(5) ?
V2 V5 V4 2_666 . 91.317(19) ?
O9 V5 V3 . . 135.45(9) ?
O6 V5 V3 . . 81.46(7) ?
O7 V5 V3 . . 32.87(6) ?
O8 V5 V3 . . 123.11(6) ?
O2 V5 V3 2_666 . 83.46(6) ?
O13 V5 V3 2_666 . 46.42(5) ?
V2 V5 V3 2_666 . 63.252(17) ?
V4 V5 V3 . . 60.646(19) ?
V2 O1 V1 . . 106.75(9) ?
V2 O1 V3 . . 107.80(9) ?
V1 O1 V3 . . 103.94(10) ?
V2 O2 V5 . 2_666 109.95(11) ?
V2 O3 V4 . . 112.65(11) ?
V3 O4 V4 . . 114.73(10) ?
V1 O5 V4 2_666 . 115.14(11) ?
V5 O6 V4 . . 114.50(11) ?
V5 O7 V3 . . 114.57(11) ?
V1 O8 V5 2_666 . 115.62(10) ?
V2 O13 V2 . 2_666 102.41(8) ?
V2 O13 V3 . 2_666 96.58(8) ?
V2 O13 V3 2_666 2_666 91.23(7) ?
V2 O13 V1 . . 91.44(7) ?
V2 O13 V1 2_666 . 95.85(8) ?
V3 O13 V1 2_666 . 167.94(9) ?
V2 O13 V5 . 2_666 88.02(7) ?
V2 O13 V5 2_666 2_666 169.33(10) ?
V3 O13 V5 2_666 2_666 85.29(7) ?
V1 O13 V5 . 2_666 86.00(6) ?
V2 O13 V4 . 2_666 170.19(9) ?
V2 O13 V4 2_666 2_666 87.06(7) ?
V3 O13 V4 2_666 2_666 85.64(6) ?
V1 O13 V4 . 2_666 84.98(7) ?
V5 O13 V4 2_666 2_666 82.63(6) ?
V2 O14 V3 2_666 . 106.17(9) ?
V2 O14 V1 2_666 . 107.18(9) ?
V3 O14 V1 . . 98.15(9) ?
ON1 NO1 ON2 . . 122.1(7) ?
ON1 NO1 ON3 . . 119.3(6) ?
ON2 NO1 ON3 . . 118.7(5) ?
ON6A NO2A ON5A . . 120.8(8) ?
ON6A NO2A ON4A . . 119.7(7) ?
ON5A NO2A ON4A . . 119.5(7) ?
ON6B NO2B ON4B . . 120.1(7) ?
ON6B NO2B ON5B . . 119.9(8) ?
ON4B NO2B ON5B . . 120.0(8) ?
C11 NC1 C15 . . 113.1(3) ?
C11 NC1 HC1A . . 109.0 ?
C15 NC1 HC1A . . 109.0 ?
C11 NC1 HC1B . . 109.0 ?
C15 NC1 HC1B . . 109.0 ?
HC1A NC1 HC1B . . 107.8 ?
NC1 C11 C12 . . 110.0(3) ?
NC1 C11 H11A . . 109.7 ?
C12 C11 H11A . . 109.7 ?
NC1 C11 H11B . . 109.7 ?
C12 C11 H11B . . 109.7 ?
H11A C11 H11B . . 108.2 ?
C11 C12 C13 . . 110.9(4) ?
C11 C12 H12A . . 109.5 ?
C13 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C13 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.0 ?
C14 C13 C12 . . 109.9(4) ?
C14 C13 H13A . . 109.7 ?
C12 C13 H13A . . 109.7 ?
C14 C13 H13B . . 109.7 ?
C12 C13 H13B . . 109.7 ?
H13A C13 H13B . . 108.2 ?
C15 C14 C13 . . 112.1(4) ?
C15 C14 H14A . . 109.2 ?
C13 C14 H14A . . 109.2 ?
C15 C14 H14B . . 109.2 ?
C13 C14 H14B . . 109.2 ?
H14A C14 H14B . . 107.9 ?
NC1 C15 C14 . . 109.4(4) ?
NC1 C15 H15A . . 109.8 ?
C14 C15 H15A . . 109.8 ?
NC1 C15 H15B . . 109.8 ?
C14 C15 H15B . . 109.8 ?
H15A C15 H15B . . 108.3 ?
C25 NC2 C21 . . 112.5(3) ?
C25 NC2 HC2A . . 109.1 ?
C21 NC2 HC2A . . 109.1 ?
C25 NC2 HC2B . . 109.1 ?
C21 NC2 HC2B . . 109.1 ?
HC2A NC2 HC2B . . 107.8 ?
NC2 C21 C22 . . 109.9(3) ?
NC2 C21 H21A . . 109.7 ?
C22 C21 H21A . . 109.7 ?
NC2 C21 H21B . . 109.7 ?
C22 C21 H21B . . 109.7 ?
H21A C21 H21B . . 108.2 ?
C21 C22 C23 . . 111.9(4) ?
C21 C22 H22A . . 109.2 ?
C23 C22 H22A . . 109.2 ?
C21 C22 H22B . . 109.2 ?
C23 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
C22 C23 C24 . . 109.4(3) ?
C22 C23 H23A . . 109.8 ?
C24 C23 H23A . . 109.8 ?
C22 C23 H23B . . 109.8 ?
C24 C23 H23B . . 109.8 ?
H23A C23 H23B . . 108.2 ?
C25 C24 C23 . . 111.8(3) ?
C25 C24 H24A . . 109.3 ?
C23 C24 H24A . . 109.3 ?
C25 C24 H24B . . 109.3 ?
C23 C24 H24B . . 109.3 ?
H24A C24 H24B . . 107.9 ?
NC2 C25 C24 . . 109.4(3) ?
NC2 C25 H25A . . 109.8 ?
C24 C25 H25A . . 109.8 ?
NC2 C25 H25B . . 109.8 ?
C24 C25 H25B . . 109.8 ?
H25A C25 H25B . . 108.2 ?
C35 NC3 C31 . . 114.1(4) ?
C35 NC3 HC3A . . 108.7 ?
C31 NC3 HC3A . . 108.7 ?
C35 NC3 HC3B . . 108.7 ?
C31 NC3 HC3B . . 108.7 ?
HC3A NC3 HC3B . . 107.6 ?
NC3 C31 C32 . . 110.0(3) ?
NC3 C31 H31A . . 109.7 ?
C32 C31 H31A . . 109.7 ?
NC3 C31 H31B . . 109.7 ?
C32 C31 H31B . . 109.7 ?
H31A C31 H31B . . 108.2 ?
C31 C32 C33 . . 111.6(4) ?
C31 C32 H32A . . 109.3 ?
C33 C32 H32A . . 109.3 ?
C31 C32 H32B . . 109.3 ?
C33 C32 H32B . . 109.3 ?
H32A C32 H32B . . 108.0 ?
C32 C33 C34 . . 111.2(4) ?
C32 C33 H33A . . 109.4 ?
C34 C33 H33A . . 109.4 ?
C32 C33 H33B . . 109.4 ?
C34 C33 H33B . . 109.4 ?
H33A C33 H33B . . 108.0 ?
C35 C34 C33 . . 112.0(4) ?
C35 C34 H34A . . 109.2 ?
C33 C34 H34A . . 109.2 ?
C35 C34 H34B . . 109.2 ?
C33 C34 H34B . . 109.2 ?
H34A C34 H34B . . 107.9 ?
NC3 C35 C34 . . 109.5(4) ?
NC3 C35 H35A . . 109.8 ?
C34 C35 H35A . . 109.8 ?
NC3 C35 H35B . . 109.8 ?
C34 C35 H35B . . 109.8 ?
H35A C35 H35B . . 108.2 ?
C45 NC4 C41 . . 112.1(4) ?
C45 NC4 HC4A . . 109.2 ?
C41 NC4 HC4A . . 109.2 ?
C45 NC4 HC4B . . 109.2 ?
C41 NC4 HC4B . . 109.2 ?
HC4A NC4 HC4B . . 107.9 ?
C42 C41 NC4 . . 110.5(4) ?
C42 C41 H41A . . 109.5 ?
NC4 C41 H41A . . 109.5 ?
C42 C41 H41B . . 109.5 ?
NC4 C41 H41B . . 109.5 ?
H41A C41 H41B . . 108.1 ?
C41 C42 C43 . . 112.1(5) ?
C41 C42 H42A . . 109.2 ?
C43 C42 H42A . . 109.2 ?
C41 C42 H42B . . 109.2 ?
C43 C42 H42B . . 109.2 ?
H42A C42 H42B . . 107.9 ?
C42 C43 C44 . . 109.9(5) ?
C42 C43 H43A . . 109.7 ?
C44 C43 H43A . . 109.7 ?
C42 C43 H43B . . 109.7 ?
C44 C43 H43B . . 109.7 ?
H43A C43 H43B . . 108.2 ?
C45 C44 C43 . . 111.4(5) ?
C45 C44 H44A . . 109.3 ?
C43 C44 H44A . . 109.3 ?
C45 C44 H44B . . 109.3 ?
C43 C44 H44B . . 109.3 ?
H44A C44 H44B . . 108.0 ?
NC4 C45 C44 . . 111.7(4) ?
NC4 C45 H45A . . 109.3 ?
C44 C45 H45A . . 109.3 ?
NC4 C45 H45B . . 109.3 ?
C44 C45 H45B . . 109.3 ?
H45A C45 H45B . . 108.0 ?
C51 NC5 C55 . . 112.7(11) ?
C51 NC5 HC5A . . 109.0 ?
C55 NC5 HC5A . . 109.0 ?
C51 NC5 HC5B . . 109.0 ?
C55 NC5 HC5B . . 109.0 ?
HC5A NC5 HC5B . . 107.8 ?
NC5 C51 C52 . . 109.3(11) ?
NC5 C51 H51A . . 109.8 ?
C52 C51 H51A . . 109.8 ?
NC5 C51 H51B . . 109.8 ?
C52 C51 H51B . . 109.8 ?
H51A C51 H51B . . 108.3 ?
C53 C52 C51 . . 105.9(10) ?
C53 C52 H52A . . 110.6 ?
C51 C52 H52A . . 110.6 ?
C53 C52 H52B . . 110.6 ?
C51 C52 H52B . . 110.6 ?
H52A C52 H52B . . 108.7 ?
C52 C53 C54 . . 113.5(11) ?
C52 C53 H53A . . 108.9 ?
C54 C53 H53A . . 108.9 ?
C52 C53 H53B . . 108.9 ?
C54 C53 H53B . . 108.9 ?
H53A C53 H53B . . 107.7 ?
C55 C54 C53 . . 107.3(10) ?
C55 C54 H54A . . 110.3 ?
C53 C54 H54A . . 110.3 ?
C55 C54 H54B . . 110.3 ?
C53 C54 H54B . . 110.3 ?
H54A C54 H54B . . 108.5 ?
NC5 C55 C54 . . 108.9(11) ?
NC5 C55 H55A . . 109.9 ?
C54 C55 H55A . . 109.9 ?
NC5 C55 H55B . . 109.9 ?
C54 C55 H55B . . 109.9 ?
H55A C55 H55B . . 108.3 ?
C61 NC6 C65 . . 112.0(19) ?
C61 NC6 HC6A . . 109.2 ?
C65 NC6 HC6A . . 109.2 ?
C61 NC6 HC6B . . 109.2 ?
C65 NC6 HC6B . . 109.2 ?
HC6A NC6 HC6B . . 107.9 ?
NC6 C61 C62 . . 107.0(18) ?
NC6 C61 H61A . . 110.3 ?
C62 C61 H61A . . 110.3 ?
NC6 C61 H61B . . 110.3 ?
C62 C61 H61B . . 110.3 ?
H61A C61 H61B . . 108.6 ?
C63 C62 C61 . . 109.3(18) ?
C63 C62 H62A . . 109.8 ?
C61 C62 H62A . . 109.8 ?
C63 C62 H62B . . 109.8 ?
C61 C62 H62B . . 109.8 ?
H62A C62 H62B . . 108.3 ?
C62 C63 C64 . . 107.7(17) ?
C62 C63 H63A . . 110.2 ?
C64 C63 H63A . . 110.2 ?
C62 C63 H63B . . 110.2 ?
C64 C63 H63B . . 110.2 ?
H63A C63 H63B . . 108.5 ?
C65 C64 C63 . . 107.7(18) ?
C65 C64 H64A . . 110.2 ?
C63 C64 H64A . . 110.2 ?
C65 C64 H64B . . 110.2 ?
C63 C64 H64B . . 110.2 ?
H64A C64 H64B . . 108.5 ?
NC6 C65 C64 . . 108.5(18) ?
NC6 C65 H65A . . 110.0 ?
C64 C65 H65A . . 110.0 ?
NC6 C65 H65B . . 110.0 ?
C64 C65 H65B . . 110.0 ?
H65A C65 H65B . . 108.4 ?
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
V1 O12 . 1.608(2) ?
V1 O8 2_666 1.795(2) ?
V1 O5 2_666 1.849(2) ?
V1 O1 . 1.978(2) ?
V1 O14 . 2.067(2) ?
V1 O13 . 2.277(2) ?
V1 V3 . 3.1180(8) ?
V2 O2 . 1.687(2) ?
V2 O3 . 1.692(2) ?
V2 O1 . 1.914(2) ?
V2 O14 2_666 2.003(2) ?
V2 O13 . 2.081(2) ?
V2 O13 2_666 2.1346(19) ?
V2 V5 2_666 3.0747(8) ?
V2 V4 . 3.0887(8) ?
V3 O11 . 1.606(2) ?
V3 O4 . 1.793(2) ?
V3 O7 . 1.861(2) ?
V3 O1 . 1.981(2) ?
V3 O14 . 2.059(2) ?
V3 O13 2_666 2.2672(19) ?
V3 V5 . 3.1193(8) ?
V4 O10 . 1.602(2) ?
V4 O6 . 1.845(2) ?
V4 O5 . 1.850(2) ?
V4 O4 . 1.929(2) ?
V4 O3 . 2.014(2) ?
V4 O13 2_666 2.345(2) ?
V4 V5 . 3.0906(9) ?
V5 O9 . 1.606(2) ?
V5 O6 . 1.830(2) ?
V5 O7 . 1.846(2) ?
V5 O8 . 1.922(2) ?
V5 O2 2_666 2.059(2) ?
V5 O13 2_666 2.3366(19) ?
V5 V2 2_666 3.0747(8) ?
O2 V5 2_666 2.059(2) ?
O5 V1 2_666 1.849(2) ?
O8 V1 2_666 1.795(2) ?
O13 V2 2_666 2.1346(19) ?
O13 V3 2_666 2.2672(19) ?
O13 V5 2_666 2.3366(19) ?
O13 V4 2_666 2.345(2) ?
O14 V2 2_666 2.003(2) ?
NO1 ON1 . 1.224(5) ?
NO1 ON2 . 1.229(6) ?
NO1 ON3 . 1.244(6) ?
NO2A ON6A . 1.224(8) ?
NO2A ON5A . 1.233(8) ?
NO2A ON4A . 1.243(8) ?
NO2B ON6B . 1.227(8) ?
NO2B ON4B . 1.232(8) ?
NO2B ON5B . 1.241(8) ?
NC1 C11 . 1.484(4) ?
NC1 C15 . 1.486(5) ?
NC1 HC1A . 0.9000 ?
NC1 HC1B . 0.9000 ?
C11 C12 . 1.504(6) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C13 . 1.524(6) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.521(6) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.499(6) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
NC2 C25 . 1.485(5) ?
NC2 C21 . 1.491(5) ?
NC2 HC2A . 0.9000 ?
NC2 HC2B . 0.9000 ?
C21 C22 . 1.506(6) ?
C21 H21A . 0.9700 ?
C21 H21B . 0.9700 ?
C22 C23 . 1.525(6) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.528(6) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 C25 . 1.502(6) ?
C24 H24A . 0.9700 ?
C24 H24B . 0.9700 ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
NC3 C35 . 1.472(5) ?
NC3 C31 . 1.482(5) ?
NC3 HC3A . 0.9000 ?
NC3 HC3B . 0.9000 ?
C31 C32 . 1.493(6) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
C32 C33 . 1.515(6) ?
C32 H32A . 0.9700 ?
C32 H32B . 0.9700 ?
C33 C34 . 1.519(6) ?
C33 H33A . 0.9700 ?
C33 H33B . 0.9700 ?
C34 C35 . 1.506(7) ?
C34 H34A . 0.9700 ?
C34 H34B . 0.9700 ?
C35 H35A . 0.9700 ?
C35 H35B . 0.9700 ?
NC4 C45 . 1.468(6) ?
NC4 C41 . 1.502(7) ?
NC4 HC4A . 0.9000 ?
NC4 HC4B . 0.9000 ?
C41 C42 . 1.469(8) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
C42 C43 . 1.521(8) ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C43 C44 . 1.542(7) ?
C43 H43A . 0.9700 ?
C43 H43B . 0.9700 ?
C44 C45 . 1.482(7) ?
C44 H44A . 0.9700 ?
C44 H44B . 0.9700 ?
C45 H45A . 0.9700 ?
C45 H45B . 0.9700 ?
NC5 C51 . 1.475(12) ?
NC5 C55 . 1.477(11) ?
NC5 HC5A . 0.9000 ?
NC5 HC5B . 0.9000 ?
C51 C52 . 1.524(14) ?
C51 H51A . 0.9700 ?
C51 H51B . 0.9700 ?
C52 C53 . 1.503(12) ?
C52 H52A . 0.9700 ?
C52 H52B . 0.9700 ?
C53 C54 . 1.515(12) ?
C53 H53A . 0.9700 ?
C53 H53B . 0.9700 ?
C54 C55 . 1.503(15) ?
C54 H54A . 0.9700 ?
C54 H54B . 0.9700 ?
C55 H55A . 0.9700 ?
C55 H55B . 0.9700 ?
NC6 C61 . 1.474(17) ?
NC6 C65 . 1.482(16) ?
NC6 HC6A . 0.9000 ?
NC6 HC6B . 0.9000 ?
C61 C62 . 1.516(17) ?
C61 H61A . 0.9700 ?
C61 H61B . 0.9700 ?
C62 C63 . 1.508(17) ?
C62 H62A . 0.9700 ?
C62 H62B . 0.9700 ?
C63 C64 . 1.535(17) ?
C63 H63A . 0.9700 ?
C63 H63B . 0.9700 ?
C64 C65 . 1.514(17) ?
C64 H64A . 0.9700 ?
C64 H64B . 0.9700 ?
C65 H65A . 0.9700 ?
C65 H65B . 0.9700 ?
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
NC1 HC1A O8 . 0.90 1.80 2.693(3) 174.1
NC1 HC1B ON6A 2_665 0.90 1.95 2.829(8) 163.5
NC1 HC1B ON6B . 0.90 2.05 2.876(9) 152.7
NC1 HC1B ON5A 2_665 0.90 2.48 3.214(12) 139.0
NC1 HC1B ON5B . 0.90 2.54 3.355(13) 150.7
NC2 HC2A ON4A . 0.90 1.95 2.824(7) 164.4
NC2 HC2A ON4B 2_665 0.90 2.05 2.909(8) 158.5
NC2 HC2A ON5B 2_665 0.90 2.50 3.280(13) 144.9
NC2 HC2A ON5A . 0.90 2.56 3.251(12) 134.4
NC2 HC2B O4 . 0.90 1.85 2.746(3) 173.6
NC3 HC3A O5 2_666 0.90 1.85 2.749(4) 174.8
NC3 HC3B ON3 . 0.90 2.06 2.885(5) 151.9
NC3 HC3B ON2 . 0.90 2.31 3.095(5) 145.3
NC4 HC4A O7 . 0.90 1.82 2.716(4) 172.3
NC4 HC4B ON3 . 0.90 2.16 2.954(6) 147.4
NC4 HC4B ON1 . 0.90 2.26 3.060(6) 148.2
NC5 HC5A O6 . 0.90 2.40 3.248(17) 157.8
NC6 HC6A ON4B . 0.90 2.12 2.92(2) 147.2
NC6 HC6B O6 2_665 0.90 1.92 2.80(2) 166.1
