#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:54:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179517 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/14/4341433.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_4341433
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         'H4 O21 Se6 V3, C5 H14 N2'
_chemical_formula_sum            'C5 H18 N2 O21 Se6 V3'
_chemical_formula_weight         1068.79
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                93.598(4)
_cell_angle_beta                 108.804(4)
_cell_angle_gamma                103.521(4)
_cell_formula_units_Z            1
_cell_length_a                   8.031(3)
_cell_length_b                   8.923(3)
_cell_length_c                   9.111(3)
_cell_measurement_reflns_used    1564
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.56
_cell_measurement_theta_min      2.78
_cell_volume                     594.1(4)
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'Apex2 v2011.2-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement
;  
SHELXTL 6.14, Shelxle (Hübschle et al., 2011)
;
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13896
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.82
_diffrn_reflns_theta_min         2.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.444
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             503
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 3363 Friedel pairs'
_refine_ls_abs_structure_Flack   0.050(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         7087
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0367
_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)+(0.0561P)²+1.1105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                6422
_reflns_number_total             7087
_reflns_threshold_expression     I>2σ(I)
_oxford_refine_ls_scale          0.5552(3)
_cod_data_source_file            ic501736r_si_002.cif
_cod_data_source_block           '[C5H14N2][(VO)3(SeO3)2(HSeO3)4]-1a'
_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.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 
;
_cod_original_cell_volume        594.1(3)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4341433
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
V1 V 0.7570(2) 0.24442(17) 0.50165(17) 0.0067(3) 1.0000 Uani
V2 V 1.2428(2) 0.75531(17) 0.50121(18) 0.0076(3) 1.0000 Uani
V3 V 1.0065(3) -0.0554(3) 1.0031(3) 0.0088(17) 0.6918 Uani
V4 V 0.9915(7) 0.0506(7) 0.9963(6) 0.0088(17) 0.3082 Uani
Se1 Se 0.65934(10) -0.03315(8) 0.69311(9) 0.00751(16) 1.0000 Uani
Se2 Se 1.34344(10) 1.03186(8) 0.30966(9) 0.00763(16) 1.0000 Uani
Se3 Se 0.80857(11) -0.01362(9) 0.24898(9) 0.00981(18) 1.0000 Uani
Se4 Se 1.19328(11) 1.01625(9) 0.74945(9) 0.01036(18) 1.0000 Uani
Se5 Se 0.85352(10) 0.61368(8) 0.52654(9) 0.00741(17) 1.0000 Uani
Se6 Se 1.14616(10) 0.38734(8) 0.47593(9) 0.00753(17) 1.0000 Uani
O1 O 0.7593(9) 0.3193(8) 0.6671(8) 0.0133(4) 1.0000 Uani
O2 O 0.7031(9) 0.0184(7) 0.5305(8) 0.0098(4) 1.0000 Uani
O3 O 1.0288(8) 0.2599(7) 0.5585(8) 0.0105(4) 1.0000 Uani
O4 O 0.8034(9) 0.4422(7) 0.4067(7) 0.0091(4) 1.0000 Uani
O5 O 1.4856(9) 1.2165(7) 0.3805(8) 0.0111(9) 1.0000 Uani
O6 O 0.7357(10) 0.1451(8) 0.2658(8) 0.0117(4) 1.0000 Uani
O7 O 1.2424(9) 0.6783(8) 0.3355(8) 0.0133(4) 1.0000 Uani
O8 O 1.2956(9) 0.9817(7) 0.4723(8) 0.0098(4) 1.0000 Uani
O9 O 0.9717(9) 0.7406(7) 0.4434(8) 0.0105(4) 1.0000 Uani
O10 O 1.1917(9) 0.5547(7) 0.5945(8) 0.0091(4) 1.0000 Uani
O11 O 0.5134(8) -0.2156(7) 0.6199(8) 0.0098(8) 1.0000 Uani
O12 O 1.2616(10) 0.8563(8) 0.7356(8) 0.0117(4) 1.0000 Uani
O13 O 1.0306(14) -0.2235(11) 1.0355(11) 0.0144(8) 0.6918 Uani
O14 O 0.8501(8) -0.0934(7) 0.7818(7) 0.0111(9) 1.0000 Uani
O15 O 1.2070(9) 1.0434(9) 0.9401(8) 0.0161(5) 1.0000 Uani
O16 O 1.1519(8) 1.0818(7) 0.2108(7) 0.0098(8) 1.0000 Uani
O17 O 0.7913(9) -0.0339(9) 0.0582(8) 0.0161(5) 1.0000 Uani
O18 O 0.966(3) 0.222(2) 0.960(2) 0.0144(8) 0.3082 Uani
O19 O 0.6025(9) -0.1652(8) 0.2114(8) 0.0141(4) 1.0000 Uani
O20 O 1.3983(9) 1.1648(8) 0.7899(8) 0.0141(4) 1.0000 Uani
O21 O 0.6392(8) 0.6484(8) 0.4399(8) 0.0107(4) 1.0000 Uani
O22 O 1.3596(8) 0.3509(8) 0.5613(8) 0.0107(4) 1.0000 Uani
N1 N 0.5047(16) 0.3785(13) 1.0859(14) 0.0196(12) 0.6918 Uani
N2 N 0.4181(14) 0.6348(11) 0.9353(12) 0.0196(12) 0.6918 Uani
N3 N 0.486(3) 0.621(3) 0.916(3) 0.0196(12) 0.3082 Uani
N4 N 0.566(3) 0.366(3) 1.080(3) 0.0196(12) 0.3082 Uani
C1 C 0.6532(16) 0.5005(14) 1.0590(14) 0.0192(12) 0.6918 Uani
C2 C 0.5691(16) 0.5731(14) 0.9167(14) 0.0167(11) 0.6918 Uani
C3 C 0.2690(16) 0.5104(15) 0.9566(14) 0.0192(12) 0.6918 Uani
C4 C 0.3527(16) 0.4360(15) 1.0999(14) 0.0167(11) 0.6918 Uani
C5 C 0.801(2) 0.429(2) 1.040(2) 0.0334(18) 0.6918 Uani
C6 C 0.337(3) 0.499(3) 0.944(3) 0.0192(12) 0.3082 Uani
C7 C 0.416(3) 0.431(3) 1.092(3) 0.0167(11) 0.3082 Uani
C8 C 0.713(3) 0.481(3) 1.045(3) 0.0192(12) 0.3082 Uani
C9 C 0.632(3) 0.554(3) 0.899(3) 0.0167(11) 0.3082 Uani
C10 C 0.191(4) 0.573(5) 0.961(5) 0.0334(18) 0.3082 Uani
H1 H 0.6009 -0.1978 0.2956 0.0500 1.0000 Uiso
H2 H 1.3855 1.2213 0.7187 0.0500 1.0000 Uiso
H3 H 0.5964 0.6665 0.5098 0.0500 1.0000 Uiso
H4 H 1.3826 0.2991 0.4937 0.0500 1.0000 Uiso
H5 H 0.4592 0.2975 1.0040 0.0500 0.6918 Uiso
H6 H 0.5554 0.3395 1.1760 0.0500 0.6918 Uiso
H7 H 0.7097 0.5838 1.1526 0.0500 0.6918 Uiso
H8 H 0.5205 0.4939 0.8216 0.0500 0.6918 Uiso
H9 H 0.6639 0.6592 0.9035 0.0500 0.6918 Uiso
H10 H 0.3692 0.6787 0.8481 0.0500 0.6918 Uiso
H11 H 0.4652 0.7120 1.0208 0.0500 0.6918 Uiso
H12 H 0.1742 0.5566 0.9723 0.0500 0.6918 Uiso
H13 H 0.2110 0.4302 0.8620 0.0500 0.6918 Uiso
H14 H 0.2577 0.3483 1.1104 0.0500 0.6918 Uiso
H15 H 0.3974 0.5141 1.1956 0.0500 0.6918 Uiso
H16 H 0.8981 0.5094 1.0264 0.0500 0.6918 Uiso
H17 H 0.7476 0.3470 0.9486 0.0500 0.6918 Uiso
H18 H 0.8514 0.3828 1.1344 0.0500 0.6918 Uiso
H19 H 0.4367 0.6618 0.8269 0.0500 0.3082 Uiso
H20 H 0.5361 0.7010 0.9992 0.0500 0.3082 Uiso
H21 H 0.2804 0.4130 0.8521 0.0500 0.3082 Uiso
H22 H 0.3194 0.3480 1.1062 0.0500 0.3082 Uiso
H23 H 0.4638 0.5139 1.1837 0.0500 0.3082 Uiso
H24 H 0.5175 0.2810 1.0018 0.0500 0.3082 Uiso
H25 H 0.6178 0.3317 1.1726 0.0500 0.3082 Uiso
H26 H 0.8018 0.4278 1.0271 0.0500 0.3082 Uiso
H27 H 0.7799 0.5647 1.1357 0.0500 0.3082 Uiso
H28 H 0.5812 0.4736 0.8046 0.0500 0.3082 Uiso
H29 H 0.7293 0.6372 0.8845 0.0500 0.3082 Uiso
H30 H 0.0807 0.4915 0.9512 0.0500 0.3082 Uiso
H31 H 0.2364 0.6378 1.0640 0.0500 0.3082 Uiso
H32 H 0.1613 0.6386 0.8787 0.0500 0.3082 Uiso
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 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
O5 1_445 V1 O1 . 96.8(3) yes
O5 1_445 V1 O2 . 90.0(3) yes
O1 . V1 O2 . 98.8(3) yes
O5 1_445 V1 O3 . 163.39(7) yes
O1 . V1 O3 . 99.1(3) yes
O2 . V1 O3 . 91.3(3) yes
O5 1_445 V1 O4 . 86.5(2) yes
O1 . V1 O4 . 98.7(3) yes
O2 . V1 O4 . 162.4(5) yes
O5 1_445 V1 O6 . 79.4(3) yes
O1 . V1 O6 . 176.0(3) yes
O2 . V1 O6 . 82.5(3) yes
O3 . V1 O4 . 87.3(2) yes
O3 . V1 O6 . 84.4(2) yes
O4 . V1 O6 . 79.9(3) yes
O11 1_665 V2 O7 . 95.9(3) yes
O11 1_665 V2 O8 . 89.8(2) yes
O7 . V2 O8 . 99.5(3) yes
O11 1_665 V2 O9 . 164.1(7) yes
O7 . V2 O9 . 99.7(3) yes
O8 . V2 O9 . 90.8(3) yes
O11 1_665 V2 O10 . 87.9(3) yes
O7 . V2 O10 . 97.9(3) yes
O8 . V2 O10 . 162.6(5) yes
O11 1_665 V2 O12 . 80.3(3) yes
O7 . V2 O12 . 175.9(2) yes
O8 . V2 O12 . 81.9(3) yes
O9 . V2 O10 . 86.8(2) yes
O9 . V2 O12 . 84.0(2) yes
O10 . V2 O12 . 80.8(3) yes
O16 1_546 V3 O17 1_556 84.0(7) yes
O16 1_546 V3 O15 1_545 84.9(3) yes
O17 1_556 V3 O15 1_545 147.1(11) yes
O16 1_546 V3 O13 . 103.9(3) yes
O17 1_556 V3 O13 . 106.743(16) yes
O15 1_545 V3 O13 . 105.93(2) yes
O16 1_546 V3 O14 . 153.287(10) yes
O17 1_556 V3 O14 . 88.227(7) yes
O15 1_545 V3 O14 . 87.91(3) yes
O16 1_546 V3 O18 . 74.43(3) yes
O17 1_556 V3 O18 . 71.834(15) yes
O15 1_545 V3 O18 . 75.41(3) yes
O13 . V3 O14 . 102.76(2) yes
O13 . V3 O18 . 177.879 yes
O14 . V3 O18 . 78.864(14) yes
O15 1_545 V4 O16 1_546 86.156(8) yes
O15 1_545 V4 O17 1_556 154.430(9) yes
O16 1_546 V4 O17 1_556 89.727(9) yes
O15 1_545 V4 O13 . 75.229(15) yes
O16 1_546 V4 O13 . 77.371(14) yes
O17 1_556 V4 O13 . 79.24(3) yes
Se3 1_556 V4 O13 . 81.000(19) yes
Se4 1_545 V4 O13 . 82.20(2) yes
O15 1_545 V4 O14 . 83.29(3) yes
O16 1_546 V4 O14 . 149.855(8) yes
O17 1_556 V4 O14 . 87.808(12) yes
O15 1_545 V4 O18 . 102.833(16) yes
O16 1_546 V4 O18 . 105.600(12) yes
O17 1_556 V4 O18 . 102.58(3) yes
O13 . V4 O14 . 72.653(8) yes
O13 . V4 O18 . 176.438 yes
O14 . V4 O18 . 104.26(3) yes
O2 . Se1 O11 . 100.4(3) yes
O2 . Se1 O14 . 99.1(4) yes
O11 . Se1 O14 . 96.4(3) yes
O5 . Se2 O8 . 100.9(3) yes
O5 . Se2 O16 . 98.0(3) yes
O8 . Se2 O16 . 100.1(3) yes
O6 . Se3 O17 . 101.9(4) yes
O6 . Se3 O19 . 101.1(4) yes
O17 . Se3 O19 . 92.6(2) yes
O12 . Se4 O15 . 103.3(4) yes
O12 . Se4 O20 . 102.0(4) yes
O15 . Se4 O20 . 91.3(2) yes
O4 . Se5 O9 . 101.99(18) yes
O4 . Se5 O21 . 95.14(17) yes
O9 . Se5 O21 . 97.9(3) yes
O3 . Se6 O10 . 101.3(2) yes
O3 . Se6 O22 . 97.5(3) yes
O10 . Se6 O22 . 96.40(17) yes
V4 1_565 O15 V3 1_565 29.226(9) yes
V4 1_565 O15 Se4 . 121.424(18) yes
V3 1_565 O15 Se4 . 121.064(17) yes
V3 1_564 O16 V4 1_564 28.793(10) yes
V3 1_564 O16 Se2 . 113.232(17) yes
V4 1_564 O16 Se2 . 136.247(9) yes
V3 1_554 O17 V4 1_554 29.197(10) yes
V3 1_554 O17 Se3 . 119.413(18) yes
V4 1_554 O17 Se3 . 121.555(18) yes
V3 . O18 V4 . 2.980 yes
Se3 . O19 H1 . 109.5 no
Se4 . O20 H2 . 109.5 no
Se5 . O21 H3 . 109.5 no
Se6 . O22 H4 . 109.5 no
C1 . N1 C4 . 114.18(2) yes
C1 . N1 H5 . 108.7 no
C4 . N1 H5 . 108.7 no
C1 . N1 H6 . 108.7 no
C4 . N1 H6 . 108.7 no
C7 . N1 H6 . 113.7 no
H5 . N1 H6 . 107.6 no
C1 . N1 H24 . 92.5 no
C4 . N1 H24 . 134.7 no
C7 . N1 H24 . 138.3 no
H6 . N1 H24 . 95.0 no
C1 . N1 H25 . 89.0 no
C4 . N1 H25 . 134.0 no
C7 . N1 H25 . 137.6 no
H5 . N1 H25 . 99.3 no
H24 . N1 H25 . 78.8 no
C2 . N2 C3 . 112.524(18) yes
C2 . N2 C6 . 88.61(3) yes
C2 . N2 H10 . 109.1 no
C3 . N2 H10 . 109.1 no
C6 . N2 H10 . 118.4 no
C2 . N2 H11 . 109.1 no
C3 . N2 H11 . 109.1 no
C6 . N2 H11 . 121.3 no
H10 . N2 H11 . 107.8 no
C3 . N2 H19 . 127.8 no
C6 . N2 H19 . 119.8 no
H11 . N2 H19 . 118.9 no
C3 . N2 H20 . 137.6 no
C6 . N2 H20 . 131.0 no
H19 . N2 H20 . 93.5 no
C2 . N3 C6 . 104.34(2) yes
C6 . N3 C9 . 111.53(2) yes
C2 . N3 H10 . 150.8 no
C6 . N3 H10 . 86.6 no
C9 . N3 H10 . 143.3 no
C2 . N3 H11 . 133.8 no
C6 . N3 H11 . 84.7 no
C9 . N3 H11 . 137.4 no
H10 . N3 H11 . 73.3 no
C2 . N3 H19 . 117.4 no
C6 . N3 H19 . 109.3 no
C9 . N3 H19 . 109.3 no
H11 . N3 H19 . 100.9 no
C2 . N3 H20 . 108.3 no
C6 . N3 H20 . 109.3 no
C9 . N3 H20 . 109.3 no
H10 . N3 H20 . 92.9 no
H19 . N3 H20 . 108.0 no
C1 . N4 C7 . 90.64(3) yes
C1 . N4 C8 . 23.049 yes
C7 . N4 C8 . 113.502(18) yes
C1 . N4 H5 . 125.3 no
C7 . N4 H5 . 76.2 no
C8 . N4 H5 . 125.8 no
C1 . N4 H6 . 125.6 no
C7 . N4 H6 . 76.8 no
C8 . N4 H6 . 131.3 no
H5 . N4 H6 . 102.9 no
C1 . N4 H24 . 122.1 no
C7 . N4 H24 . 108.9 no
C8 . N4 H24 . 108.9 no
H6 . N4 H24 . 112.0 no
C1 . N4 H25 . 116.5 no
C7 . N4 H25 . 108.9 no
C8 . N4 H25 . 108.9 no
H5 . N4 H25 . 118.0 no
H24 . N4 H25 . 107.7 no
N1 . C1 N4 . 20.844(3) yes
N1 . C1 C2 . 109.14(2) yes
N4 . C1 C2 . 120.111(13) yes
N1 . C1 C5 . 110.22(2) yes
N4 . C1 C5 . 89.385(10) yes
C2 . C1 C5 . 111.97(2) yes
N1 . C1 C9 . 122.367(14) yes
N4 . C1 C9 . 124.689(9) yes
C2 . C1 C9 . 23.959(8) yes
C5 . C1 C9 . 88.11(2) yes
N1 . C1 H7 . 108.5 no
N4 . C1 H7 . 116.5 no
C2 . C1 H7 . 108.5 no
C5 . C1 H7 . 108.5 no
C9 . C1 H7 . 116.5 no
N1 . C1 H27 . 130.7 no
N4 . C1 H27 . 123.8 no
C2 . C1 H27 . 116.1 no
C9 . C1 H27 . 106.9 no
C1 . C2 N2 . 110.45(2) yes
C1 . C2 N3 . 119.850(19) yes
N2 . C2 C8 . 129.886(11) yes
N3 . C2 C8 . 139.065(9) yes
C1 . C2 H8 . 109.6 no
N2 . C2 H8 . 109.6 no
N3 . C2 H8 . 108.5 no
C8 . C2 H8 . 99.6 no
C1 . C2 H9 . 109.6 no
N2 . C2 H9 . 109.6 no
N3 . C2 H9 . 100.4 no
C8 . C2 H9 . 98.3 no
H8 . C2 H9 . 108.1 no
N2 . C3 C4 . 108.58(2) yes
N2 . C3 C7 . 94.67(2) yes
N2 . C3 C10 . 97.43(2) yes
C4 . C3 C10 . 119.66(2) yes
C7 . C3 C10 . 135.299(16) yes
N2 . C3 H12 . 110.0 no
C4 . C3 H12 . 110.0 no
C7 . C3 H12 . 127.2 no
N2 . C3 H13 . 110.0 no
C4 . C3 H13 . 110.0 no
C7 . C3 H13 . 105.4 no
C10 . C3 H13 . 110.3 no
H12 . C3 H13 . 108.4 no
N2 . C3 H21 . 90.6 no
C4 . C3 H21 . 97.5 no
C7 . C3 H21 . 85.9 no
C10 . C3 H21 . 136.5 no
H12 . C3 H21 . 137.1 no
C3 . C4 N1 . 111.17(2) yes
N1 . C4 C6 . 88.02(2) yes
C3 . C4 H14 . 109.4 no
N1 . C4 H14 . 109.4 no
C6 . C4 H14 . 122.4 no
C3 . C4 H15 . 109.4 no
N1 . C4 H15 . 109.4 no
C6 . C4 H15 . 117.1 no
H14 . C4 H15 . 108.0 no
C3 . C4 H22 . 123.7 no
C6 . C4 H22 . 123.6 no
H15 . C4 H22 . 119.1 no
C3 . C4 H23 . 112.3 no
N1 . C4 H23 . 78.3 no
C6 . C4 H23 . 105.9 no
H14 . C4 H23 . 130.9 no
H22 . C4 H23 . 123.9 no
C1 . C5 H16 . 109.5 no
C8 . C5 H16 . 103.7 no
C1 . C5 H17 . 109.5 no
C8 . C5 H17 . 109.4 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
C4 . C6 N3 . 124.699(9) yes
C4 . C6 N2 . 123.184(15) yes
N3 . C6 C7 . 109.99(2) yes
N2 . C6 C7 . 117.289(12) yes
C4 . C6 C10 . 89.835(16) yes
N3 . C6 C10 . 109.37(2) yes
N2 . C6 C10 . 84.289(10) yes
C7 . C6 C10 . 109.54(2) yes
C4 . C6 H13 . 105.8 no
N3 . C6 H13 . 129.2 no
N2 . C6 H13 . 125.9 no
C7 . C6 H13 . 116.5 no
C10 . C6 H13 . 73.6 no
C4 . C6 H21 . 112.0 no
N3 . C6 H21 . 109.3 no
N2 . C6 H21 . 123.3 no
C7 . C6 H21 . 109.3 no
C10 . C6 H21 . 109.3 no
C6 . C7 N4 . 109.99(2) yes
N4 . C7 C3 . 130.510(11) yes
C6 . C7 N1 . 113.41(2) yes
C3 . C7 N1 . 133.338(17) yes
C6 . C7 H15 . 103.8 no
N4 . C7 H15 . 134.2 no
C3 . C7 H15 . 87.8 no
N1 . C7 H15 . 135.2 no
C6 . C7 H22 . 109.7 no
N4 . C7 H22 . 109.7 no
C3 . C7 H22 . 95.6 no
N1 . C7 H22 . 103.2 no
H15 . C7 H22 . 86.0 no
C6 . C7 H23 . 109.7 no
N4 . C7 H23 . 109.7 no
C3 . C7 H23 . 101.2 no
N1 . C7 H23 . 112.4 no
H22 . C7 H23 . 108.2 no
N4 . C8 C2 . 96.79(2) yes
N4 . C8 C5 . 106.32(2) yes
C2 . C8 C5 . 136.789(15) yes
N4 . C8 C9 . 111.16(2) yes
C2 . C8 C9 . 20.979(4) yes
C5 . C8 C9 . 116.160(7) yes
N4 . C8 H7 . 87.7 no
C2 . C8 H7 . 83.4 no
C5 . C8 H7 . 132.5 no
C9 . C8 H7 . 99.1 no
N4 . C8 H26 . 109.4 no
C2 . C8 H26 . 130.0 no
C5 . C8 H26 . 6.8 no
C9 . C8 H26 . 109.4 no
H7 . C8 H26 . 137.5 no
N4 . C8 H27 . 109.4 no
C2 . C8 H27 . 101.8 no
C5 . C8 H27 . 104.0 no
C9 . C8 H27 . 109.4 no
H7 . C8 H27 . 30.6 no
H26 . C8 H27 . 108.0 no
C8 . C9 N3 . 110.15(2) yes
C1 . C9 N3 . 87.773(15) yes
C8 . C9 H8 . 117.4 no
C1 . C9 H8 . 110.4 no
C8 . C9 H9 . 119.3 no
C1 . C9 H9 . 113.6 no
H8 . C9 H9 . 119.4 no
C8 . C9 H28 . 109.6 no
C1 . C9 H28 . 118.1 no
N3 . C9 H28 . 109.6 no
H9 . C9 H28 . 128.3 no
C8 . C9 H29 . 109.6 no
C1 . C9 H29 . 121.1 no
N3 . C9 H29 . 109.6 no
H8 . C9 H29 . 128.4 no
H28 . C9 H29 . 108.1 no
C6 . C10 C3 . 10.987 yes
C6 . C10 H30 . 109.5 no
C3 . C10 H30 . 99.4 no
C6 . C10 H31 . 109.5 no
C3 . C10 H31 . 110.2 no
H30 . C10 H31 . 109.5 no
C6 . C10 H32 . 109.5 no
C3 . C10 H32 . 118.2 no
H30 . C10 H32 . 109.5 no
H31 . C10 H32 . 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 O5 1_445 2.0466(5) yes
V1 O1 . 1.603(7) yes
V1 O2 . 2.014(6) yes
V1 O3 . 2.043(10) yes
V1 O4 . 2.024(6) yes
V1 O6 . 2.210(7) yes
V2 O11 1_665 2.0346(5) yes
V2 O7 . 1.618(7) yes
V2 O8 . 2.017(6) yes
V2 O9 . 2.038(6) yes
V2 O10 . 2.041(5) yes
V2 O12 . 2.210(6) yes
V3 O16 1_546 2.0152(4) yes
V3 O17 1_556 1.9948(5) yes
V3 O15 1_545 1.9221(4) yes
V3 O13 . 1.5896(4) yes
V3 O14 . 1.9594(5) yes
V4 O15 1_545 1.9706(5) yes
V4 O16 1_546 1.9227(5) yes
V4 O17 1_556 1.8819(4) yes
V4 O13 . 2.5682(7) yes
V4 O14 . 2.0820(5) yes
V4 O18 . 1.6241(4) yes
Se1 O2 . 1.696(7) yes
Se1 O11 . 1.714(6) yes
Se1 O14 . 1.712(7) yes
Se2 O5 . 1.717(7) yes
Se2 O8 . 1.707(7) yes
Se2 O16 . 1.689(7) yes
Se3 O6 . 1.670(8) yes
Se3 O17 . 1.693(7) yes
Se3 O19 . 1.793(4) yes
Se4 O12 . 1.656(4) yes
Se4 O15 . 1.703(5) yes
Se4 O20 . 1.769(4) yes
Se5 O4 . 1.707(4) yes
Se5 O9 . 1.681(7) yes
Se5 O21 . 1.757(4) yes
Se6 O3 . 1.677(7) yes
Se6 O10 . 1.679(4) yes
Se6 O22 . 1.756(7) yes
O19 H1 . 0.840 no
O20 H2 . 0.840 no
O21 H3 . 0.840 no
O22 H4 . 0.840 no
N1 C1 . 1.5100(3) yes
N1 C4 . 1.4681(3) yes
N1 H5 . 0.920 no
N1 H6 . 0.920 no
N1 H24 . 1.168 no
N1 H25 . 1.174 no
N2 C2 . 1.4952(3) yes
N2 C3 . 1.5016(3) yes
N2 H10 . 0.920 no
N2 H11 . 0.920 no
N2 H19 . 1.079 no
N2 H20 . 0.961 no
N3 C6 . 1.5224(3) yes
N3 C9 . 1.4770(3) yes
N3 H10 . 1.193 no
N3 H11 . 1.294 no
N3 H19 . 0.920 no
N3 H20 . 0.920 no
N4 C7 . 1.4844(3) yes
N4 C8 . 1.5087(3) yes
N4 H5 . 0.951 no
N4 H6 . 0.948 no
N4 H24 . 0.920 no
N4 H25 . 0.920 no
C1 C2 . 1.5162(3) yes
C1 C5 . 1.5215(3) yes
C1 C9 . 1.5351(4) yes
C1 H7 . 1.000 no
C1 H27 . 1.035 no
C2 H8 . 0.990 no
C2 H9 . 0.990 no
C3 C4 . 1.5317(3) yes
C3 C10 . 0.94237(19) yes
C3 H12 . 0.990 no
C3 H13 . 0.990 no
C3 H21 . 1.289 no
C4 C6 . 1.5388(4) yes
C4 H14 . 0.990 no
C4 H15 . 0.990 no
C4 H22 . 0.779 no
C4 H23 . 1.033 no
C5 C8 . 0.9402(2) yes
C5 H16 . 0.980 no
C5 H17 . 0.980 no
C5 H18 . 0.980 no
C6 C7 . 1.5201(3) yes
C6 C10 . 1.5192(3) yes
C6 H13 . 1.055 no
C6 H21 . 1.000 no
C7 H15 . 1.235 no
C7 H22 . 0.990 no
C7 H23 . 0.990 no
C8 C9 . 1.5363(3) yes
C8 H26 . 0.990 no
C8 H27 . 0.990 no
C9 H8 . 0.952 no
C9 H9 . 0.904 no
C9 H28 . 0.990 no
C9 H29 . 0.990 no
C10 H30 . 0.980 no
C10 H31 . 0.980 no
C10 H32 . 0.980 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
O19 H1 O21 1_545 150.538(3) 0.840 1.966 2.729 yes
O20 H2 O22 1_565 179 0.84 1.89 2.726 yes
O21 H3 O11 1_565 153.889(7) 0.840 1.785 2.566 yes
O22 H4 O5 1_545 165.905(3) 0.840 1.742 2.565 yes
N1 H5 O15 1_445 132.576(10) 0.920 2.550 3.244 yes
N1 H5 O20 1_445 163 0.92 2.07 2.959 yes
N4 H5 O15 1_445 147.535(7) 0.951 2.550 3.391 yes
N4 H5 O20 1_445 135.688(7) 0.951 2.068 2.828 yes
N1 H6 O4 1_556 133.930(14) 0.920 2.330 3.041 yes
N1 H6 O5 1_446 142.952(13) 0.920 2.372 3.156 yes
N1 H6 O6 1_556 139.323(3) 0.920 2.520 3.273 yes
N4 H6 O5 1_446 166.508(4) 0.948 2.372 3.302 yes
C2 H8 O22 1_455 164.689(3) 0.990 2.408 3.373 yes
C9 H8 O22 1_455 149.066(3) 0.952 2.408 3.261 yes
N2 H10 O10 1_455 128.575(16) 0.920 2.327 2.988 yes
N2 H10 O12 1_455 153 0.92 2.14 2.986 yes
N3 H10 O12 1_455 156 1.19 2.14 3.262 yes
N2 H11 O19 1_566 164.642(3) 0.920 1.843 2.741 yes
C4 H14 O18 1_455 134.972(12) 0.990 2.267 3.049 yes
C4 H15 O21 1_556 149.957(9) 0.990 2.439 3.333 yes
C5 H16 O13 1_565 148 0.98 2.35 3.229 yes
C5 H16 C10 1_655 147.153(11) 0.980 2.555 3.420 yes
C5 H17 O1 . 135.787(9) 0.980 2.597 3.369 yes
N2 H19 O11 1_565 166.181(4) 1.079 2.414 3.471 yes
N3 H19 O10 1_455 132.380(14) 0.920 2.334 3.031 yes
N3 H19 O11 1_565 141.961(14) 0.920 2.414 3.189 yes
N3 H19 O12 1_455 140.717(3) 0.920 2.498 3.262 yes
N2 H20 O19 1_566 127.188(6) 0.961 2.050 2.741 yes
N3 H20 O19 1_566 163 0.92 2.05 2.944 yes
C4 H23 O21 1_556 154.992(3) 1.033 2.369 3.333 yes
C7 H23 O21 1_556 159.375(4) 0.990 2.369 3.314 yes
N1 H24 O20 1_445 141.550(10) 1.168 1.953 2.959 yes
N4 H24 O20 1_445 158 0.92 1.95 2.828 yes
N1 H25 O4 1_556 127.732(14) 1.174 2.178 3.041 yes
N1 H25 O6 1_556 152.852(4) 1.174 2.185 3.273 yes
N4 H25 O4 1_556 135.545(15) 0.920 2.178 2.907 yes
N4 H25 O6 1_556 141.756(4) 0.920 2.185 2.963 yes
C9 H28 O22 1_455 152.895(7) 0.990 2.349 3.261 yes
C9 H29 O13 1_565 136.426(13) 0.990 2.350 3.142 yes
C10 H30 O18 1_455 144.158(3) 0.980 2.385 3.231 yes
C10 H30 C5 1_455 143.167(9) 0.980 2.584 3.420 yes
C10 H31 O7 1_456 150.374(8) 0.980 2.462 3.350 yes
C10 H32 O12 1_455 150.169(10) 0.980 2.525 3.410 yes
