#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341437.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_4341437
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                93.9196(18)
_cell_angle_beta                 108.7243(16)
_cell_angle_gamma                103.2235(17)
_cell_formula_units_Z            1
_cell_length_a                   8.0016(12)
_cell_length_b                   8.9089(14)
_cell_length_c                   9.1270(14)
_cell_measurement_reflns_used    4622
_cell_measurement_temperature    100
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     592.71(16)
_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 0.990
_diffrn_measured_fraction_theta_max 0.913
_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  0.029
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13266
_diffrn_reflns_theta_full        25.292
_diffrn_reflns_theta_max         31.615
_diffrn_reflns_theta_min         2.377
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.469
_exptl_absorpt_correction_T_max  0.04
_exptl_absorpt_correction_T_min  0.03
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.994
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.68
_refine_diff_density_min         -1.87
_refine_ls_abs_structure_details 'Flack (1983), 3273 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.034(8)
_refine_ls_extinction_coef       37.7(14)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_refine_ls_goodness_of_fit_ref   0.8764
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.0009315
_refine_ls_shift/su_mean         0.0000596
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 55.4 81.2 57.3 23.0 8.78 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0587
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0577
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              13
_reflns_limit_l_min              -13
_reflns_number_gt                6661
_reflns_number_total             6923
_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   0.0227
_oxford_refine_ls_scale          0.5938(8)
_oxford_reflns_number_all        6907
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_cod_data_source_file            ic501736r_si_002.cif
_cod_data_source_block           '[(S)-C5H14N2][(VO)3(SeO3)2(HSeO3)4]-3b'
_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               4341437
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
_atom_site_refinement_flags_adp
V1 V -2.12514(8) -0.60695(8) -1.60452(7) 0.0044 1.0000 Uani . .
V2 V -1.88957(10) -0.79395(9) -1.10541(8) 0.0033 1.0000 Uani . .
V3 V -1.37499(10) -0.30555(9) -1.10561(8) 0.0031 1.0000 Uani . .
Se1 Se -1.78697(7) -0.52046(6) -1.29699(6) 0.0034 1.0000 Uani . .
Se2 Se -1.47083(7) -0.58269(6) -0.91315(6) 0.0035 1.0000 Uani . .
Se3 Se -2.32172(7) -0.56322(6) -1.36077(6) 0.0046 1.0000 Uani . .
Se4 Se -1.93937(7) -0.52893(6) -0.86081(6) 0.0046 1.0000 Uani . .
Se5 Se -1.28008(7) 0.06462(6) -1.08024(6) 0.0035 1.0000 Uani . .
Se6 Se -0.98649(7) -0.16139(6) -1.13060(6) 0.0037 1.0000 Uani . .
O1 O -2.0976(4) -0.7755(3) -1.5742(3) 0.0110 1.0000 Uani . .
O2 O -1.9789(4) -0.4702(4) -1.3991(3) 0.0073 1.0000 Uani . .
O3 O -2.3402(4) -0.5846(4) -1.5536(3) 0.0085 1.0000 Uani . .
O4 O -2.2789(4) -0.6412(4) -1.8272(3) 0.0071 1.0000 Uani . .
O5 O -1.9268(4) -0.4989(4) -1.6722(3) 0.0094 1.0000 Uani . .
O6 O -1.8880(4) -0.8729(4) -1.2686(3) 0.0089 1.0000 Uani . .
O7 O -1.8386(4) -0.5677(4) -1.1363(3) 0.0054 1.0000 Uani . .
O8 O -1.6192(4) -0.7656(3) -0.9854(3) 0.0057 1.0000 Uani . .
O9 O -1.9397(4) -0.9914(3) -1.0100(3) 0.0054 1.0000 Uani . .
O10 O -2.1623(4) -0.8091(4) -1.1638(3) 0.0062 1.0000 Uani . .
O11 O -1.8714(4) -0.6907(4) -0.8715(3) 0.0072 1.0000 Uani . .
O12 O -1.3740(4) -0.2303(4) -0.9400(4) 0.0091 1.0000 Uani . .
O13 O -1.6474(4) -0.3340(3) -1.2271(3) 0.0053 1.0000 Uani . .
O14 O -1.4303(4) -0.5314(3) -1.0770(3) 0.0054 1.0000 Uani . .
O15 O -1.1023(4) -0.2894(3) -1.0477(4) 0.0067 1.0000 Uani . .
O16 O -1.3275(4) -0.1068(3) -1.1982(3) 0.0053 1.0000 Uani . U
O17 O -1.3953(4) -0.4056(4) -1.3412(4) 0.0073 1.0000 Uani . .
O18 O -2.5266(4) -0.7145(4) -1.3964(4) 0.0101 1.0000 Uani . .
O19 O -1.7314(4) -0.3813(4) -0.8185(3) 0.0078 1.0000 Uani . .
O20 O -1.4948(4) 0.0994(4) -1.1680(3) 0.0071 1.0000 Uani . .
O21 O -0.7707(4) -0.1959(4) -1.0477(4) 0.0083 1.0000 Uani . .
N1 N -0.6219(5) -0.1786(4) -0.5232(4) 0.0112 1.0000 Uani . .
N2 N -0.7067(5) 0.0796(4) -0.6772(4) 0.0149 1.0000 Uani . .
C1 C -0.4725(5) -0.0571(5) -0.5498(4) 0.0109 1.0000 Uani . .
C2 C -0.5555(6) 0.0158(5) -0.6928(4) 0.0145 1.0000 Uani . .
C3 C -0.8546(6) -0.0413(5) -0.6526(4) 0.0137 1.0000 Uani . .
C4 C -0.7739(6) -0.1155(5) -0.5088(4) 0.0128 1.0000 Uani . .
C5 C -0.3264(6) -0.1312(5) -0.5682(5) 0.0160 1.0000 Uani . .
H1 H -2.5147 -0.7722 -1.3116 0.0120 1.0000 Uiso R .
H2 H -1.7427 -0.3200 -0.9006 0.0095 1.0000 Uiso R .
H3 H -1.5361 0.1386 -1.0904 0.0085 1.0000 Uiso R .
H4 H -0.7419 -0.2519 -1.1246 0.0100 1.0000 Uiso R .
H5 H -0.5700 -0.2180 -0.4297 0.0133 1.0000 Uiso R .
H6 H -0.6705 -0.2610 -0.6093 0.0133 1.0000 Uiso R .
H7 H -0.4174 0.0245 -0.4570 0.0137 1.0000 Uiso R .
H8 H -0.4596 0.1004 -0.7021 0.0174 1.0000 Uiso R .
H9 H -0.6030 -0.0623 -0.7855 0.0173 1.0000 Uiso R .
H10 H -0.6577 0.1609 -0.5899 0.0175 1.0000 Uiso R .
H11 H -0.7581 0.1206 -0.7697 0.0175 1.0000 Uiso R .
H12 H -0.9495 0.0036 -0.6409 0.0175 1.0000 Uiso R .
H13 H -0.9073 -0.1210 -0.7435 0.0173 1.0000 Uiso R .
H14 H -0.8698 -0.2005 -0.5002 0.0160 1.0000 Uiso R .
H15 H -0.7276 -0.0370 -0.4150 0.0158 1.0000 Uiso R .
H16 H -0.2888 -0.1876 -0.4830 0.0232 1.0000 Uiso R .
H17 H -0.2231 -0.0500 -0.5665 0.0233 1.0000 Uiso R .
H18 H -0.3728 -0.2005 -0.6654 0.0231 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
Se4 1_554 V1 Se1 . 101.75(2) yes
Se4 1_554 V1 Se3 . 159.70(2) yes
Se1 . V1 Se3 . 80.53(2) yes
Se4 1_554 V1 O1 . 102.60(10) yes
Se1 . V1 O1 . 79.07(10) yes
Se3 . V1 O1 . 97.64(10) yes
Se4 1_554 V1 O2 . 111.28(9) yes
Se1 . V1 O2 . 29.83(9) yes
Se3 . V1 O2 . 61.48(9) yes
O1 . V1 O2 . 104.12(13) yes
Se4 1_554 V1 O3 . 140.03(9) yes
Se1 . V1 O3 . 108.42(9) yes
Se3 . V1 O3 . 28.53(8) yes
O1 . V1 O3 . 108.28(14) yes
O2 . V1 O3 . 85.28(13) yes
Se4 1_554 V1 O4 . 60.32(9) yes
Se1 . V1 O4 . 162.07(9) yes
Se3 . V1 O4 . 116.25(9) yes
O1 . V1 O4 . 103.48(14) yes
O2 . V1 O4 . 152.34(16) yes
Se4 1_554 V1 O5 . 26.95(9) yes
Se1 . V1 O5 . 76.89(9) yes
Se3 . V1 O5 . 141.82(9) yes
O1 . V1 O5 . 107.67(14) yes
O2 . V1 O5 . 84.49(13) yes
O3 . V1 O4 . 87.83(12) yes
O3 . V1 O5 . 144.00(16) yes
O4 . V1 O5 . 85.51(13) yes
Se5 1_445 V2 Se1 . 126.55(2) yes
Se5 1_445 V2 O6 . 108.32(12) yes
Se1 . V2 O6 . 72.01(12) yes
Se5 1_445 V2 O7 . 114.75(8) yes
Se1 . V2 O7 . 27.82(8) yes
O6 . V2 O7 . 99.64(14) yes
Se5 1_445 V2 O8 . 140.57(9) yes
Se1 . V2 O8 . 90.04(9) yes
O6 . V2 O8 . 95.74(14) yes
O7 . V2 O8 . 90.45(12) yes
Se5 1_445 V2 O9 . 59.24(8) yes
Se1 . V2 O9 . 169.43(9) yes
O6 . V2 O9 . 98.05(14) yes
O7 . V2 O9 . 162.31(12) yes
O8 . V2 O9 . 87.37(12) yes
Se5 1_445 V2 O10 . 28.18(8) yes
Se1 . V2 O10 . 98.42(9) yes
O6 . V2 O10 . 100.00(14) yes
O7 . V2 O10 . 90.68(12) yes
O8 . V2 O10 . 163.80(12) yes
Se5 1_445 V2 O11 . 74.52(9) yes
Se1 . V2 O11 . 109.38(9) yes
O6 . V2 O11 . 175.44(15) yes
O7 . V2 O11 . 82.08(11) yes
O8 . V2 O11 . 79.99(12) yes
O9 . V2 O10 . 86.65(12) yes
O9 . V2 O11 . 80.25(12) yes
O10 . V2 O11 . 84.17(12) yes
Se2 . V3 Se6 . 125.88(2) yes
Se2 . V3 O12 . 71.31(12) yes
Se6 . V3 O12 . 107.93(12) yes
Se2 . V3 O13 . 91.10(9) yes
Se6 . V3 O13 . 140.18(9) yes
O12 . V3 O13 . 96.80(14) yes
Se2 . V3 O14 . 27.20(8) yes
Se6 . V3 O14 . 116.11(9) yes
O12 . V3 O14 . 98.46(14) yes
O13 . V3 O14 . 89.54(12) yes
Se2 . V3 O15 . 97.62(9) yes
Se6 . V3 O15 . 28.32(8) yes
O12 . V3 O15 . 99.15(15) yes
O13 . V3 O15 . 163.59(12) yes
O14 . V3 O15 . 91.90(12) yes
Se2 . V3 O16 . 169.20(9) yes
Se6 . V3 O16 . 59.54(8) yes
O12 . V3 O16 . 98.39(15) yes
O13 . V3 O16 . 86.84(12) yes
O14 . V3 O16 . 163.07(12) yes
Se2 . V3 O17 . 109.66(9) yes
Se6 . V3 O17 . 74.84(9) yes
O12 . V3 O17 . 175.94(15) yes
O13 . V3 O17 . 79.29(12) yes
O14 . V3 O17 . 82.69(12) yes
O15 . V3 O16 . 87.05(12) yes
O15 . V3 O17 . 84.68(12) yes
O16 . V3 O17 . 80.39(12) yes
V1 . Se1 V2 . 101.93(2) yes
V1 . Se1 O2 . 35.87(11) yes
V2 . Se1 O2 . 109.60(11) yes
V1 . Se1 O7 . 113.51(10) yes
V2 . Se1 O7 . 33.69(10) yes
O2 . Se1 O7 . 99.93(14) yes
V1 . Se1 O13 . 123.50(10) yes
V2 . Se1 O13 . 128.96(10) yes
O2 . Se1 O13 . 97.11(15) yes
O7 . Se1 O13 . 100.82(15) yes
O4 1_656 Se2 V3 . 109.04(11) yes
O4 1_656 Se2 O8 . 97.30(15) yes
V3 . Se2 O8 . 127.99(10) yes
O4 1_656 Se2 O14 . 99.12(14) yes
V3 . Se2 O14 . 32.78(10) yes
O8 . Se2 O14 . 100.75(14) yes
O17 1_455 Se3 V1 . 121.18(11) yes
O17 1_455 Se3 O3 . 102.68(16) yes
V1 . Se3 O3 . 33.33(10) yes
O17 1_455 Se3 O18 . 100.89(16) yes
V1 . Se3 O18 . 113.03(11) yes
O3 . Se3 O18 . 92.86(15) yes
O5 1_556 Se4 V1 1_556 31.67(11) yes
O5 1_556 Se4 O11 . 102.85(16) yes
V1 1_556 Se4 O11 . 97.25(10) yes
O5 1_556 Se4 O19 . 90.82(15) yes
V1 1_556 Se4 O19 . 122.34(10) yes
O11 . Se4 O19 . 101.93(15) yes
O10 1_665 Se5 V2 1_665 35.01(10) yes
O10 1_665 Se5 O16 . 101.98(14) yes
V2 1_665 Se5 O16 . 95.76(10) yes
O10 1_665 Se5 O20 . 97.48(14) yes
V2 1_665 Se5 O20 . 132.50(10) yes
O16 . Se5 O20 . 95.48(14) yes
O9 1_665 Se6 V3 . 95.63(10) yes
O9 1_665 Se6 O15 . 101.72(14) yes
V3 . Se6 O15 . 35.25(10) yes
O9 1_665 Se6 O21 . 96.04(15) yes
V3 . Se6 O21 . 133.24(10) yes
O15 . Se6 O21 . 98.00(15) yes
V1 . O2 Se1 . 114.30(16) yes
V1 . O3 Se3 . 118.15(16) yes
V1 . O4 Se2 1_454 129.04(17) yes
V1 . O5 Se4 1_554 121.38(17) yes
V2 . O7 Se1 . 118.49(16) yes
V2 . O8 Se2 . 121.28(16) yes
V2 . O9 Se6 1_445 115.50(15) yes
V2 . O10 Se5 1_445 116.80(15) yes
V2 . O11 Se4 . 117.10(16) yes
V3 . O13 Se1 . 118.58(16) yes
V3 . O14 Se2 . 120.01(16) yes
V3 . O15 Se6 . 116.43(16) yes
V3 . O16 Se5 . 117.42(15) yes
V3 . O17 Se3 1_655 119.08(16) yes
Se3 . O18 H1 . 110.6 no
Se4 . O19 H2 . 109.4 no
Se5 . O20 H3 . 110.3 no
Se6 . O21 H4 . 110.3 no
C1 . N1 C4 . 112.9(3) yes
C1 . N1 H5 . 108.7 no
C4 . N1 H5 . 108.8 no
C1 . N1 H6 . 108.4 no
C4 . N1 H6 . 108.6 no
H5 . N1 H6 . 109.5 no
C2 . N2 C3 . 112.4(3) yes
C2 . N2 H10 . 108.7 no
C3 . N2 H10 . 108.5 no
C2 . N2 H11 . 108.9 no
C3 . N2 H11 . 108.8 no
H10 . N2 H11 . 109.5 no
N1 . C1 C2 . 109.5(3) yes
N1 . C1 C5 . 109.7(3) yes
C2 . C1 C5 . 111.8(3) yes
N1 . C1 H7 . 108.0 no
C2 . C1 H7 . 108.9 no
C5 . C1 H7 . 108.9 no
C1 . C2 N2 . 111.2(3) yes
C1 . C2 H8 . 108.3 no
N2 . C2 H8 . 109.1 no
C1 . C2 H9 . 109.5 no
N2 . C2 H9 . 109.1 no
H8 . C2 H9 . 109.7 no
N2 . C3 C4 . 110.0(3) yes
N2 . C3 H12 . 110.7 no
C4 . C3 H12 . 110.7 no
N2 . C3 H13 . 108.1 no
C4 . C3 H13 . 108.8 no
H12 . C3 H13 . 108.6 no
C3 . C4 N1 . 110.9(3) yes
C3 . C4 H14 . 108.9 no
N1 . C4 H14 . 109.0 no
C3 . C4 H15 . 109.3 no
N1 . C4 H15 . 109.3 no
H14 . C4 H15 . 109.5 no
C1 . C5 H16 . 109.5 no
C1 . C5 H17 . 108.7 no
H16 . C5 H17 . 109.2 no
C1 . C5 H18 . 110.0 no
H16 . C5 H18 . 109.8 no
H17 . C5 H18 . 109.6 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 . 1.597(3) yes
V1 O2 . 1.999(3) yes
V1 O3 . 1.969(3) yes
V1 O4 . 1.968(3) yes
V1 O5 . 1.959(3) yes
V2 O6 . 1.608(3) yes
V2 O7 . 2.021(3) yes
V2 O8 . 2.033(3) yes
V2 O9 . 2.031(3) yes
V2 O10 . 2.043(3) yes
V2 O11 . 2.213(3) yes
V3 O12 . 1.608(3) yes
V3 O13 . 2.050(3) yes
V3 O14 . 2.013(3) yes
V3 O15 . 2.042(3) yes
V3 O16 . 2.024(3) yes
V3 O17 . 2.212(3) yes
Se1 O2 . 1.697(3) yes
Se1 O7 . 1.701(3) yes
Se1 O13 . 1.722(3) yes
Se2 O4 1_656 1.701(3) yes
Se2 O8 . 1.722(3) yes
Se2 O14 . 1.699(3) yes
Se3 O17 1_455 1.662(3) yes
Se3 O3 . 1.711(3) yes
Se3 O18 . 1.788(3) yes
Se4 O5 1_556 1.691(3) yes
Se4 O11 . 1.660(3) yes
Se4 O19 . 1.779(3) yes
Se5 O10 1_665 1.682(3) yes
Se5 O16 . 1.698(3) yes
Se5 O20 . 1.756(3) yes
Se6 O9 1_665 1.701(3) yes
Se6 O15 . 1.678(3) yes
Se6 O21 . 1.756(3) yes
O18 H1 . 0.950 no
O19 H2 . 0.950 no
O20 H3 . 0.950 no
O21 H4 . 0.950 no
N1 C1 . 1.513(5) yes
N1 C4 . 1.489(5) yes
N1 H5 . 0.950 no
N1 H6 . 0.950 no
N2 C2 . 1.491(6) yes
N2 C3 . 1.494(6) yes
N2 H10 . 0.950 no
N2 H11 . 0.950 no
C1 C2 . 1.525(5) yes
C1 C5 . 1.515(6) yes
C1 H7 . 0.985 no
C2 H8 . 0.975 no
C2 H9 . 0.968 no
C3 C4 . 1.531(5) yes
C3 H12 . 0.966 no
C3 H13 . 0.963 no
C4 H14 . 0.974 no
C4 H15 . 0.977 no
C5 H16 . 0.959 no
C5 H17 . 0.961 no
C5 H18 . 0.957 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_445 173.13(14) 0.950 1.791 2.736(6) yes
O19 H2 O21 1_455 175.88(14) 0.950 1.788 2.737(6) yes
O20 H3 O8 1_565 166.64(15) 0.950 1.626 2.560(6) yes
O21 H4 O13 1_655 167.25(15) 0.950 1.611 2.546(6) yes
N1 H5 O13 1_656 141.60(11) 0.950 2.361 3.161(6) yes
N1 H5 O16 1_656 132.80(11) 0.950 2.327 3.053(6) yes
N1 H5 O17 1_656 139.26(11) 0.950 2.435 3.215(6) yes
N1 H6 O5 1_656 130.93(11) 0.950 2.473 3.178(6) yes
N1 H6 O19 1_655 161.78(13) 0.950 1.979 2.897(6) yes
C2 H9 O21 . 161.80(13) 0.968 2.401 3.334(6) yes
N2 H10 O18 1_766 165.27(15) 0.950 1.861 2.790(6) yes
N2 H11 O9 1_665 132.67(12) 0.950 2.216 2.944(6) yes
N2 H11 O11 1_665 146.78(12) 0.950 2.210 3.050(6) yes
C4 H15 O20 1_656 152.49(12) 0.977 2.434 3.332(6) yes
C5 H16 O17 1_656 144.97(12) 0.959 2.543 3.373(6) yes
C5 H17 O1 1_766 147.87(12) 0.961 2.437 3.290(6) yes
C5 H18 O12 1_655 144.38(12) 0.957 2.499 3.324(6) yes
