#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341436.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_4341436
loop_
_publ_author_name
'Olshansky, Jacob H.'
'Wiener, Karina J.'
'Smith, Matthew D.'
'Nourmahnad, Anahita'
'Charles, Max J.'
'Zeller, Matthias'
'Schrier, Joshua'
'Norquist, Alexander J.'
_publ_section_title
;
 Formation Principles for Vanadium Selenites: The Role of pH on Product
 Composition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141103102403006
_journal_paper_doi               10.1021/ic501736r
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C5 H18 N2 O21 Se6 V3'
_chemical_formula_sum            'C5 H18 N2 O21 Se6 V3'
_chemical_formula_weight         1068.78
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                93.868(2)
_cell_angle_beta                 108.723(2)
_cell_angle_gamma                103.234(2)
_cell_formula_units_Z            1
_cell_length_a                   8.0024(14)
_cell_length_b                   8.8989(16)
_cell_length_c                   9.1287(16)
_cell_measurement_reflns_used    4212
_cell_measurement_temperature    100
_cell_measurement_theta_max      32
_cell_measurement_theta_min      2
_cell_volume                     592.28(18)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13623
_diffrn_reflns_theta_full        25.249
_diffrn_reflns_theta_max         31.961
_diffrn_reflns_theta_min         2.379
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.477
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.996
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.25
_refine_ls_abs_structure_details 'Flack (1983), 3277 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.027(8)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8512
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         6304
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.0040195
_refine_ls_shift/su_mean         0.0008992
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 0.58P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0513
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0500
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                6536
_reflns_number_total             7004
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0206
_oxford_refine_ls_scale          0.17242(4)
_oxford_reflns_number_all        6987
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic501736r_si_002.cif
_cod_data_source_block           '[(R)-C5H14N2][(VO)3(SeO3)2(HSeO3)4]-3a'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_atom_sites_solution_primary' value 'Direct' changed to
'direct' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_sg_symbol_H-M      'P 1 '
_cod_database_code               4341436
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
V1 V 0.04695(9) 0.04524(8) -0.72347(8) 0.0079 1.0000 Uani .
V2 V -0.18869(10) 0.23252(9) -1.22253(9) 0.0063 1.0000 Uani .
V3 V -0.70320(11) -0.25591(9) -1.22223(9) 0.0061 1.0000 Uani .
Se1 Se -0.29109(7) -0.04132(6) -1.03096(6) 0.0064 1.0000 Uani .
Se2 Se -0.60723(7) 0.02113(6) -1.41477(6) 0.0064 1.0000 Uani .
Se3 Se -0.75634(8) 0.00186(7) -0.96742(6) 0.0075 1.0000 Uani .
Se4 Se -0.13902(8) -0.03212(7) -1.46744(6) 0.0080 1.0000 Uani .
Se5 Se -0.79828(7) -0.62605(6) -1.24777(6) 0.0065 1.0000 Uani .
Se6 Se -1.09190(7) -0.40004(6) -1.19739(6) 0.0068 1.0000 Uani .
O1 O 0.0202(3) 0.2134(3) -0.7537(3) 0.0139 1.0000 Uani .
O2 O -0.0986(4) -0.0912(4) -0.9286(3) 0.0091 1.0000 Uani .
O3 O 0.2616(4) 0.0234(4) -0.7753(3) 0.0122 1.0000 Uani .
O4 O 0.2012(4) 0.0805(4) -0.4995(4) 0.0091 1.0000 Uani .
O5 O -0.1517(4) -0.0616(4) -0.6564(4) 0.0127 1.0000 Uani .
O6 O -0.1898(4) 0.3109(4) -1.0597(3) 0.0109 1.0000 Uani .
O7 O -0.2403(4) 0.0069(4) -1.1917(3) 0.0080 1.0000 Uani .
O8 O -0.4598(4) 0.2033(3) -1.3427(4) 0.0081 1.0000 Uani .
O9 O -0.1387(4) 0.4294(3) -1.3166(3) 0.0078 1.0000 Uani .
O10 O 0.0832(4) 0.2477(3) -1.1639(4) 0.0087 1.0000 Uani .
O11 O -0.2075(4) 0.1287(4) -1.4564(4) 0.0101 1.0000 Uani .
O12 O -0.7045(4) -0.3312(4) -1.3879(4) 0.0120 1.0000 Uani .
O13 O -0.4313(4) -0.2282(3) -1.1009(4) 0.0087 1.0000 Uani .
O14 O -0.6486(4) -0.0295(4) -1.2508(3) 0.0079 1.0000 Uani .
O15 O -0.9759(4) -0.2715(3) -1.2798(4) 0.0095 1.0000 Uani .
O16 O -0.7514(4) -0.4558(3) -1.1294(3) 0.0075 1.0000 Uani .
O17 O -0.6831(4) -0.1560(4) -0.9863(4) 0.0099 1.0000 Uani .
O18 O -0.5513(4) 0.1531(4) -0.9322(4) 0.0120 1.0000 Uani .
O19 O -0.3465(4) -0.1802(3) -1.5100(4) 0.0105 1.0000 Uani .
O20 O -0.5835(4) -0.6608(3) -1.1605(4) 0.0091 1.0000 Uani .
O21 O -1.3074(4) -0.3655(4) -1.2809(4) 0.0106 1.0000 Uani .
N1 N -0.4560(5) -0.3833(4) -0.8043(4) 0.0152 1.0000 Uani .
N2 N -0.3712(5) -0.6418(4) -0.6504(4) 0.0182 1.0000 Uani .
C1 C -0.6065(6) -0.5048(5) -0.7794(5) 0.0154 1.0000 Uani .
C2 C -0.5226(6) -0.5774(5) -0.6356(5) 0.0168 1.0000 Uani .
C3 C -0.2252(6) -0.5209(5) -0.6758(5) 0.0171 1.0000 Uani .
C4 C -0.3047(6) -0.4462(5) -0.8187(5) 0.0156 1.0000 Uani .
C5 C -0.7512(6) -0.4305(5) -0.7599(5) 0.0193 1.0000 Uani .
H1 H -0.5525 0.1921 -1.0268 0.0144 1.0000 Uiso R
H2 H -0.3329 -0.2415 -1.4278 0.0126 1.0000 Uiso R
H3 H -0.5543 -0.7154 -1.2379 0.0108 1.0000 Uiso R
H4 H -1.3566 -0.3442 -1.2023 0.0129 1.0000 Uiso R
H5 H -0.4074 -0.3012 -0.7179 0.0186 1.0000 Uiso R
H6 H -0.5069 -0.3432 -0.8975 0.0186 1.0000 Uiso R
H7 H -0.6605 -0.5842 -0.8684 0.0184 1.0000 Uiso R
H8 H -0.6149 -0.6595 -0.6243 0.0200 1.0000 Uiso R
H9 H -0.4757 -0.4996 -0.5455 0.0200 1.0000 Uiso R
H10 H -0.3193 -0.6815 -0.5572 0.0221 1.0000 Uiso R
H11 H -0.4198 -0.7240 -0.7367 0.0221 1.0000 Uiso R
H12 H -0.1694 -0.4425 -0.5861 0.0205 1.0000 Uiso R
H13 H -0.1359 -0.5681 -0.6916 0.0205 1.0000 Uiso R
H14 H -0.2112 -0.3635 -0.8274 0.0187 1.0000 Uiso R
H15 H -0.3501 -0.5227 -0.9097 0.0187 1.0000 Uiso R
H16 H -0.6979 -0.3500 -0.6720 0.0234 1.0000 Uiso R
H17 H -0.8455 -0.5072 -0.7443 0.0234 1.0000 Uiso R
H18 H -0.8013 -0.3874 -0.8513 0.0234 1.0000 Uiso R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
V 0.3005 0.5294 10.2971 6.8657 7.3511 0.4385 2.0703 26.8938 2.0571 102.4780
1.2199 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Se -0.0929 2.2259 17.0006 2.4098 5.8196 0.2726 3.9731 15.2372 4.3543 43.8163
2.8409 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Se3 1_655 V1 Se4 1_556 159.90(2) yes
Se3 1_655 V1 Se1 . 80.49(2) yes
Se4 1_556 V1 Se1 . 101.74(2) yes
Se3 1_655 V1 O1 . 97.48(10) yes
Se4 1_556 V1 O1 . 102.56(10) yes
Se1 . V1 O1 . 79.20(9) yes
Se3 1_655 V1 O2 . 61.40(10) yes
Se4 1_556 V1 O2 . 111.41(10) yes
Se1 . V1 O2 . 29.86(9) yes
O1 . V1 O2 . 104.19(13) yes
Se3 1_655 V1 O3 . 28.31(9) yes
Se4 1_556 V1 O3 . 140.43(9) yes
Se1 . V1 O3 . 108.19(9) yes
O1 . V1 O3 . 107.92(14) yes
O2 . V1 O3 . 85.05(13) yes
Se3 1_655 V1 O4 . 116.42(9) yes
Se4 1_556 V1 O4 . 60.29(9) yes
Se1 . V1 O4 . 162.02(10) yes
O1 . V1 O4 . 103.19(13) yes
O2 . V1 O4 . 152.57(16) yes
Se3 1_655 V1 O5 . 142.01(9) yes
Se4 1_556 V1 O5 . 27.03(9) yes
Se1 . V1 O5 . 76.71(10) yes
O1 . V1 O5 . 107.46(14) yes
O2 . V1 O5 . 84.57(13) yes
O3 . V1 O4 . 88.22(13) yes
O3 . V1 O5 . 144.56(16) yes
O4 . V1 O5 . 85.66(14) yes
Se5 1_665 V2 Se1 . 126.50(3) yes
Se5 1_665 V2 O6 . 108.25(12) yes
Se1 . V2 O6 . 71.94(12) yes
Se5 1_665 V2 O7 . 114.93(9) yes
Se1 . V2 O7 . 27.71(9) yes
O6 . V2 O7 . 99.47(14) yes
Se5 1_665 V2 O8 . 140.70(10) yes
Se1 . V2 O8 . 89.89(9) yes
O6 . V2 O8 . 95.94(15) yes
O7 . V2 O8 . 90.07(12) yes
Se5 1_665 V2 O9 . 59.27(9) yes
Se1 . V2 O9 . 169.28(9) yes
O6 . V2 O9 . 97.95(14) yes
O7 . V2 O9 . 162.57(13) yes
O8 . V2 O9 . 87.62(12) yes
Se5 1_665 V2 O10 . 28.23(8) yes
Se1 . V2 O10 . 98.34(9) yes
O6 . V2 O10 . 99.74(15) yes
O7 . V2 O10 . 90.88(12) yes
O8 . V2 O10 . 163.91(13) yes
Se5 1_665 V2 O11 . 74.67(9) yes
Se1 . V2 O11 . 109.24(9) yes
O6 . V2 O11 . 175.55(15) yes
O7 . V2 O11 . 82.01(12) yes
O8 . V2 O11 . 79.83(13) yes
O9 . V2 O10 . 86.67(12) yes
O9 . V2 O11 . 80.58(12) yes
O10 . V2 O11 . 84.40(13) yes
Se2 . V3 Se6 . 125.87(3) yes
Se2 . V3 O12 . 71.28(12) yes
Se6 . V3 O12 . 107.83(12) yes
Se2 . V3 O13 . 91.22(9) yes
Se6 . V3 O13 . 140.13(9) yes
O12 . V3 O13 . 96.87(14) yes
Se2 . V3 O14 . 27.39(9) yes
Se6 . V3 O14 . 115.87(9) yes
O12 . V3 O14 . 98.60(15) yes
O13 . V3 O14 . 89.85(12) yes
Se2 . V3 O15 . 97.61(9) yes
Se6 . V3 O15 . 28.30(8) yes
O12 . V3 O15 . 99.18(15) yes
O13 . V3 O15 . 163.48(13) yes
O14 . V3 O15 . 91.61(12) yes
Se2 . V3 O16 . 169.17(9) yes
Se6 . V3 O16 . 59.50(9) yes
O12 . V3 O16 . 98.38(15) yes
O13 . V3 O16 . 86.78(12) yes
O14 . V3 O16 . 162.97(13) yes
Se2 . V3 O17 . 109.77(8) yes
Se6 . V3 O17 . 74.80(9) yes
O12 . V3 O17 . 176.04(15) yes
O13 . V3 O17 . 79.34(12) yes
O14 . V3 O17 . 82.63(12) yes
O15 . V3 O16 . 87.02(12) yes
O15 . V3 O17 . 84.53(12) yes
O16 . V3 O17 . 80.33(12) yes
V1 . Se1 V2 . 101.94(2) yes
V1 . Se1 O2 . 35.78(11) yes
V2 . Se1 O2 . 109.52(11) yes
V1 . Se1 O7 . 113.69(11) yes
V2 . Se1 O7 . 33.40(11) yes
O2 . Se1 O7 . 100.25(15) yes
V1 . Se1 O13 . 123.59(11) yes
V2 . Se1 O13 . 128.95(11) yes
O2 . Se1 O13 . 97.37(15) yes
O7 . Se1 O13 . 101.00(15) yes
O4 1_454 Se2 V3 . 108.92(11) yes
O4 1_454 Se2 O8 . 97.05(15) yes
V3 . Se2 O8 . 127.88(11) yes
O4 1_454 Se2 O14 . 98.52(15) yes
V3 . Se2 O14 . 33.01(10) yes
O8 . Se2 O14 . 100.53(15) yes
O3 1_455 Se3 V1 1_455 33.14(10) yes
O3 1_455 Se3 O17 . 102.66(16) yes
V1 1_455 Se3 O17 . 120.93(11) yes
O3 1_455 Se3 O18 . 93.03(15) yes
V1 1_455 Se3 O18 . 113.20(11) yes
O17 . Se3 O18 . 100.89(16) yes
O5 1_554 Se4 V1 1_554 31.61(11) yes
O5 1_554 Se4 O11 . 102.91(16) yes
V1 1_554 Se4 O11 . 97.72(11) yes
O5 1_554 Se4 O19 . 90.71(15) yes
V1 1_554 Se4 O19 . 122.12(11) yes
O11 . Se4 O19 . 101.87(16) yes
O10 1_445 Se5 V2 1_445 34.85(10) yes
O10 1_445 Se5 O16 . 101.43(15) yes
V2 1_445 Se5 O16 . 95.50(11) yes
O10 1_445 Se5 O20 . 97.77(14) yes
V2 1_445 Se5 O20 . 132.62(10) yes
O16 . Se5 O20 . 95.47(15) yes
O9 1_445 Se6 V3 . 95.78(11) yes
O9 1_445 Se6 O15 . 102.22(15) yes
V3 . Se6 O15 . 35.26(11) yes
O9 1_445 Se6 O21 . 96.04(15) yes
V3 . Se6 O21 . 133.15(11) yes
O15 . Se6 O21 . 97.89(15) yes
V1 . O2 Se1 . 114.36(17) yes
V1 . O3 Se3 1_655 118.55(17) yes
V1 . O4 Se2 1_656 128.41(18) yes
V1 . O5 Se4 1_556 121.36(17) yes
V2 . O7 Se1 . 118.89(17) yes
V2 . O8 Se2 . 121.46(16) yes
V2 . O9 Se6 1_665 116.09(16) yes
V2 . O10 Se5 1_665 116.92(16) yes
V2 . O11 Se4 . 117.34(16) yes
V3 . O13 Se1 . 118.54(17) yes
V3 . O14 Se2 . 119.60(17) yes
V3 . O15 Se6 . 116.44(16) yes
V3 . O16 Se5 . 117.04(16) yes
V3 . O17 Se3 . 118.88(16) yes
Se3 . O18 H1 . 109.7 no
Se4 . O19 H2 . 108.6 no
Se5 . O20 H3 . 108.8 no
Se6 . O21 H4 . 110.7 no
C1 . N1 C4 . 113.0(3) yes
C1 . N1 H5 . 108.6 no
C4 . N1 H5 . 108.6 no
C1 . N1 H6 . 108.6 no
C4 . N1 H6 . 108.6 no
H5 . N1 H6 . 109.5 no
C2 . N2 C3 . 111.9(3) yes
C2 . N2 H10 . 108.9 no
C3 . N2 H10 . 108.9 no
C2 . N2 H11 . 108.9 no
C3 . N2 H11 . 108.8 no
H10 . N2 H11 . 109.5 no
N1 . C1 C2 . 108.7(3) yes
N1 . C1 C5 . 109.8(3) yes
C2 . C1 C5 . 111.5(3) yes
N1 . C1 H7 . 109.0 no
C2 . C1 H7 . 108.9 no
C5 . C1 H7 . 108.9 no
C1 . C2 N2 . 111.5(3) yes
C1 . C2 H8 . 109.0 no
N2 . C2 H8 . 108.9 no
C1 . C2 H9 . 109.0 no
N2 . C2 H9 . 109.0 no
H8 . C2 H9 . 109.5 no
N2 . C3 C4 . 110.7(3) yes
N2 . C3 H12 . 109.2 no
C4 . C3 H12 . 109.2 no
N2 . C3 H13 . 109.1 no
C4 . C3 H13 . 109.2 no
H12 . C3 H13 . 109.5 no
C3 . C4 N1 . 110.7(3) yes
C3 . C4 H14 . 109.2 no
N1 . C4 H14 . 109.2 no
C3 . C4 H15 . 109.1 no
N1 . C4 H15 . 109.2 no
H14 . C4 H15 . 109.5 no
C1 . C5 H16 . 109.5 no
C1 . C5 H17 . 109.5 no
H16 . C5 H17 . 109.5 no
C1 . C5 H18 . 109.5 no
H16 . C5 H18 . 109.5 no
H17 . C5 H18 . 109.5 no
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 O1 . 1.589(3) yes
V1 O2 . 1.996(3) yes
V1 O3 . 1.968(3) yes
V1 O4 . 1.980(3) yes
V1 O5 . 1.954(3) yes
V2 O6 . 1.602(3) yes
V2 O7 . 2.013(3) yes
V2 O8 . 2.038(3) yes
V2 O9 . 2.018(3) yes
V2 O10 . 2.037(3) yes
V2 O11 . 2.213(3) yes
V3 O12 . 1.608(3) yes
V3 O13 . 2.047(3) yes
V3 O14 . 2.015(3) yes
V3 O15 . 2.043(3) yes
V3 O16 . 2.032(3) yes
V3 O17 . 2.215(3) yes
Se1 O2 . 1.699(3) yes
Se1 O7 . 1.700(3) yes
Se1 O13 . 1.725(3) yes
Se2 O4 1_454 1.700(3) yes
Se2 O8 . 1.713(3) yes
Se2 O14 . 1.702(3) yes
Se3 O3 1_455 1.707(3) yes
Se3 O17 . 1.660(3) yes
Se3 O18 . 1.789(3) yes
Se4 O5 1_554 1.694(3) yes
Se4 O11 . 1.653(3) yes
Se4 O19 . 1.778(3) yes
Se5 O10 1_445 1.686(3) yes
Se5 O16 . 1.692(3) yes
Se5 O20 . 1.755(3) yes
Se6 O9 1_445 1.698(3) yes
Se6 O15 . 1.677(3) yes
Se6 O21 . 1.755(3) yes
O18 H1 . 0.950 no
O19 H2 . 0.950 no
O20 H3 . 0.950 no
O21 H4 . 0.950 no
N1 C1 . 1.512(5) yes
N1 C4 . 1.483(6) yes
N1 H5 . 0.950 no
N1 H6 . 0.950 no
N2 C2 . 1.493(6) yes
N2 C3 . 1.486(6) yes
N2 H10 . 0.950 no
N2 H11 . 0.950 no
C1 C2 . 1.529(6) yes
C1 C5 . 1.509(6) yes
C1 H7 . 0.950 no
C2 H8 . 0.950 no
C2 H9 . 0.950 no
C3 C4 . 1.525(6) yes
C3 H12 . 0.950 no
C3 H13 . 0.950 no
C4 H14 . 0.950 no
C4 H15 . 0.950 no
C5 H16 . 0.950 no
C5 H17 . 0.950 no
C5 H18 . 0.950 no
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_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O18 H1 O20 1_565 152.73(14) 0.950 1.853 2.733(6) yes
O19 H2 O21 1_655 176.80(14) 0.950 1.784 2.733(6) yes
O20 H3 O8 1_545 167.62(16) 0.950 1.623 2.559(6) yes
O21 H4 O13 1_455 152.45(15) 0.950 1.670 2.551(6) yes
N1 H5 O5 . 130.62(11) 0.950 2.480 3.181(6) yes
N1 H5 O19 1_556 162.33(13) 0.950 1.971 2.891(6) yes
N1 H6 O13 . 142.24(12) 0.950 2.356 3.162(6) yes
N1 H6 O16 . 132.12(11) 0.950 2.339 3.058(6) yes
N1 H6 O17 . 139.21(11) 0.950 2.438 3.218(6) yes
C2 H9 O21 1_656 161.17(13) 0.950 2.421 3.334(6) yes
N2 H10 O9 1_546 133.59(12) 0.950 2.214 2.951(6) yes
N2 H10 O11 1_546 145.91(13) 0.950 2.207 3.041(6) yes
N2 H11 O18 1_545 164.04(14) 0.950 1.868 2.794(6) yes
C4 H15 O20 . 153.05(13) 0.950 2.462 3.337(6) yes
C5 H17 O1 1_445 146.59(11) 0.950 2.456 3.291(6) yes
