#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/95/7019590.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_7019590
loop_
_publ_author_name
'Chen, Baokuan'
'Wang, Bo'
'Lin, Zhengguo'
'Fan, Linyuan'
'Gao, Yuanzhe'
'Chi, Yingnan'
'Hu, Changwen'
_publ_section_title
;
 Controlled solvothermal synthesis of novel organic functionalized
 polyoxovanadates.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6910
_journal_page_last               6913
_journal_paper_doi               10.1039/c2dt30660c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C48 H40 As8 N8 O56 V16, 4(C3 H7 N O), 12(O)'
_chemical_formula_sum            'C60 H68 As8 N12 O72 V16'
_chemical_formula_weight         3523.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 124.473(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.181(4)
_cell_length_b                   26.241(4)
_cell_length_c                   14.983(2)
_cell_measurement_reflns_used    2722
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.50
_cell_volume                     7838(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0842
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19402
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.661
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0740
_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)+(0.1650P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2175
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                4306
_reflns_number_total             7087
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30660c.txt
_cod_data_source_block           compound1
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_original_formula_sum        ' C60 H68 As8 N12 O72 V16'
_cod_database_code               7019590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
As1 As 0.16120(4) 0.11199(3) 0.82220(7) 0.0314(3) Uani 1 1 d .
As2 As 0.12641(5) 0.11132(3) 0.40214(7) 0.0313(3) Uani 1 1 d .
V1 V 0.0000 0.22429(7) 0.5000 0.0317(5) Uani 1 2 d S
V2 V 0.27715(10) 0.0000 0.71225(17) 0.0297(5) Uani 1 2 d S
V3 V -0.01484(7) 0.17825(5) 0.30127(11) 0.0326(4) Uani 1 1 d .
V4 V 0.21992(8) 0.10146(5) 0.66872(13) 0.0347(4) Uani 1 1 d .
V5 V 0.22786(10) 0.0000 0.84943(16) 0.0336(5) Uani 1 2 d S
V6 V 0.20494(10) 0.0000 0.47892(17) 0.0311(5) Uani 1 2 d S
O1 O 0.2892(4) 0.0000 0.9760(7) 0.044(2) Uani 1 2 d S
O2 O 0.1444(3) 0.1240(2) 0.5266(4) 0.0358(14) Uani 1 1 d .
O3 O 0.1618(3) 0.04784(19) 0.8335(4) 0.0327(14) Uani 1 1 d .
O4 O 0.2530(3) 0.0472(2) 0.7776(4) 0.0329(14) Uani 1 1 d .
O5 O 0.1352(3) 0.0498(2) 0.3845(5) 0.0385(15) Uani 1 1 d .
O6 O 0.2400(3) 0.0476(2) 0.5998(5) 0.0321(13) Uani 1 1 d .
O7 O -0.0183(3) 0.2206(2) 0.2231(5) 0.0473(17) Uani 1 1 d .
O8 O 0.2564(4) 0.0000 0.4438(8) 0.046(2) Uani 1 2 d S
O9 O 0.1660(3) 0.1311(2) 0.7203(5) 0.0381(15) Uani 1 1 d .
O10 O 0.3572(5) 0.0000 0.7736(9) 0.062(3) Uani 1 2 d S
O11 O 0.0452(3) 0.1243(2) 0.3137(5) 0.0397(15) Uani 1 1 d .
O12 O 0.0549(3) 0.2019(2) 0.4485(5) 0.0376(14) Uani 1 1 d .
O13 O -0.0709(3) 0.2028(2) 0.3505(4) 0.0350(14) Uani 1 1 d .
O14 O 0.2787(3) 0.1422(2) 0.7113(5) 0.0477(17) Uani 1 1 d .
O15 O 0.0000 0.2858(3) 0.5000 0.047(2) Uani 1 2 d S
O16 O 0.0868(3) 0.1298(2) 0.7944(5) 0.0374(14) Uani 1 1 d .
C3 C 0.1805(4) 0.1540(3) 0.3787(7) 0.033(2) Uani 1 1 d .
N1 N 0.2920(6) 0.2481(4) 0.3125(10) 0.091(4) Uani 1 1 d .
H1B H 0.2854 0.2805 0.3067 0.109 Uiso 1 1 calc R
H1C H 0.3202 0.2350 0.3014 0.109 Uiso 1 1 calc R
C6 C 0.2577(6) 0.2175(4) 0.3394(9) 0.055(3) Uani 1 1 d .
C12 C 0.3344(6) 0.1717(5) 1.1587(9) 0.068(3) Uani 1 1 d D
C11 C 0.3095(6) 0.1223(4) 1.1518(9) 0.064(3) Uani 1 1 d .
H11A H 0.3265 0.1016 1.2123 0.077 Uiso 1 1 calc R
C10 C 0.2568(6) 0.1061(4) 1.0461(9) 0.057(3) Uani 1 1 d .
H10A H 0.2386 0.0736 1.0364 0.069 Uiso 1 1 calc R
C4 C 0.2201(6) 0.1312(4) 0.3494(10) 0.065(3) Uani 1 1 d .
H4A H 0.2216 0.0960 0.3442 0.079 Uiso 1 1 calc R
C8 C 0.2627(7) 0.1807(5) 0.9695(9) 0.086(5) Uani 1 1 d .
H8A H 0.2491 0.2007 0.9090 0.103 Uiso 1 1 calc R
C2 C 0.1747(6) 0.2035(4) 0.3787(11) 0.071(4) Uani 1 1 d .
H2A H 0.1450 0.2173 0.3927 0.085 Uiso 1 1 calc R
N2 N 0.3865(5) 0.1918(5) 1.2598(8) 0.094(4) Uani 1 1 d D
C5 C 0.2579(6) 0.1639(4) 0.3280(10) 0.066(3) Uani 1 1 d .
H5A H 0.2836 0.1498 0.3059 0.079 Uiso 1 1 calc R
C7 C 0.3178(7) 0.1988(5) 1.0746(11) 0.094(5) Uani 1 1 d .
H7A H 0.3405 0.2288 1.0814 0.113 Uiso 1 1 calc R
C1 C 0.2116(6) 0.2358(4) 0.3585(12) 0.080(4) Uani 1 1 d .
H1A H 0.2052 0.2708 0.3577 0.096 Uiso 1 1 calc R
C9 C 0.2316(4) 0.1386(3) 0.9555(7) 0.034(2) Uani 1 1 d .
C13 C 0.0902(12) 0.2626(10) 0.111(2) 0.188(10) Uani 1 1 d U
H13A H 0.1074 0.2841 0.0798 0.282 Uiso 1 1 calc R
H13B H 0.1148 0.2686 0.1872 0.282 Uiso 1 1 calc R
H13C H 0.0437 0.2701 0.0778 0.282 Uiso 1 1 calc R
C14 C 0.1368(8) 0.1895(7) 0.0452(13) 0.118(6) Uani 1 1 d U
H14A H 0.1506 0.2200 0.0273 0.178 Uiso 1 1 calc R
H14B H 0.1097 0.1692 -0.0188 0.178 Uiso 1 1 calc R
H14C H 0.1758 0.1704 0.0982 0.178 Uiso 1 1 calc R
C15 C 0.0697(14) 0.1593(9) 0.1080(19) 0.169(9) Uani 1 1 d DU
H15A H 0.0411 0.1652 0.1300 0.203 Uiso 1 1 calc R
N3 N 0.0983(6) 0.2030(7) 0.0888(9) 0.111(5) Uani 1 1 d D
O17 O 0.0815(11) 0.1136(8) 0.0963(17) 0.221(9) Uani 1 1 d DU
O1W O 0.1039(4) 0.0000 0.5767(6) 0.034(2) Uani 1 2 d S
O2W O 0.1130(6) 0.0000 0.9110(11) 0.079(4) Uani 1 2 d S
O3W O 0.0493(9) 0.0726(6) 0.9085(15) 0.187(6) Uani 1 1 d U
O4W O 0.0000 0.1125(10) 0.5000 0.083(8) Uani 0.50 2 d SPU
O5W O 0.4037(10) 0.1275(9) 0.5818(18) 0.111(6) Uani 0.50 1 d PU
O6W O 0.0104(14) 0.0000 0.715(2) 0.103(7) Uani 0.50 2 d SPU
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'
As As 0.0499 2.0058 '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
O16 As1 O9 108.1(3) . .
O16 As1 O3 104.5(3) . .
O9 As1 O3 112.8(3) . .
O16 As1 C9 111.3(3) . .
O9 As1 C9 111.7(3) . .
O3 As1 C9 108.2(3) . .
O11 As2 O5 105.6(3) . .
O11 As2 O2 106.8(3) . .
O5 As2 O2 112.9(3) . .
O11 As2 C3 110.9(3) . .
O5 As2 C3 112.2(3) . .
O2 As2 C3 108.3(3) . .
O15 V1 O12 107.39(18) . 2_556
O15 V1 O12 107.39(18) . .
O12 V1 O12 145.2(4) 2_556 .
O15 V1 O13 106.54(18) . .
O12 V1 O13 90.8(2) 2_556 .
O12 V1 O13 79.3(2) . .
O15 V1 O13 106.54(18) . 2_556
O12 V1 O13 79.3(2) 2_556 2_556
O12 V1 O13 90.8(2) . 2_556
O13 V1 O13 146.9(4) . 2_556
O15 V1 V3 113.41(4) . .
O12 V1 V3 122.28(18) 2_556 .
O12 V1 V3 39.50(16) . .
O13 V1 V3 39.87(17) . .
O13 V1 V3 122.77(18) 2_556 .
O15 V1 V3 113.41(4) . 2_556
O12 V1 V3 39.50(16) 2_556 2_556
O12 V1 V3 122.28(18) . 2_556
O13 V1 V3 122.77(18) . 2_556
O13 V1 V3 39.87(17) 2_556 2_556
V3 V1 V3 133.18(8) . 2_556
O10 V2 O4 109.5(4) . 6
O10 V2 O4 109.5(4) . .
O4 V2 O4 83.1(4) 6 .
O10 V2 O6 109.0(4) . 6
O4 V2 O6 84.0(2) 6 6
O4 V2 O6 141.5(3) . 6
O10 V2 O6 109.0(4) . .
O4 V2 O6 141.5(3) 6 .
O4 V2 O6 84.0(2) . .
O6 V2 O6 83.9(3) 6 .
O10 V2 V6 113.6(4) . .
O4 V2 V6 118.72(18) 6 .
O4 V2 V6 118.72(18) . .
O6 V2 V6 41.98(17) 6 .
O6 V2 V6 41.98(17) . .
O10 V2 V4 113.33(5) . 6
O4 V2 V4 42.05(17) 6 6
O4 V2 V4 118.41(19) . 6
O6 V2 V4 42.17(17) 6 6
O6 V2 V4 119.08(18) . 6
V6 V2 V4 80.99(5) . 6
O10 V2 V4 113.33(5) . .
O4 V2 V4 118.41(19) 6 .
O4 V2 V4 42.05(17) . .
O6 V2 V4 119.08(18) 6 .
O6 V2 V4 42.17(17) . .
V6 V2 V4 80.99(5) . .
V4 V2 V4 133.34(9) 6 .
O10 V2 V5 116.1(4) . .
O4 V2 V5 41.56(18) 6 .
O4 V2 V5 41.56(18) . .
O6 V2 V5 117.25(19) 6 .
O6 V2 V5 117.25(19) . .
V6 V2 V5 130.35(9) . .
V4 V2 V5 79.88(5) 6 .
V4 V2 V5 79.88(5) . .
O7 V3 O11 107.7(3) . .
O7 V3 O16 105.1(3) . 2_556
O11 V3 O16 84.5(3) . 2_556
O7 V3 O12 105.1(3) . .
O11 V3 O12 90.1(3) . .
O16 V3 O12 149.5(3) 2_556 .
O7 V3 O13 106.6(3) . .
O11 V3 O13 145.6(3) . .
O16 V3 O13 88.4(2) 2_556 .
O12 V3 O13 79.2(2) . .
O7 V3 V1 111.9(3) . .
O11 V3 V1 121.58(18) . .
O16 V3 V1 122.38(19) 2_556 .
O12 V3 V1 39.38(18) . .
O13 V3 V1 39.90(16) . .
O14 V4 O2 107.8(3) . .
O14 V4 O4 107.6(3) . .
O2 V4 O4 144.6(3) . .
O14 V4 O6 105.2(3) . .
O2 V4 O6 90.1(2) . .
O4 V4 O6 79.0(2) . .
O14 V4 O9 102.3(3) . .
O2 V4 O9 83.8(2) . .
O4 V4 O9 90.5(2) . .
O6 V4 O9 152.4(2) . .
O14 V4 V2 108.7(2) . .
O2 V4 V2 123.75(18) . .
O4 V4 V2 39.55(17) . .
O6 V4 V2 39.61(17) . .
O9 V4 V2 126.81(18) . .
O1 V5 O3 106.9(3) . 6
O1 V5 O3 106.9(3) . .
O3 V5 O3 80.8(3) 6 .
O1 V5 O4 106.4(3) . .
O3 V5 O4 146.8(3) 6 .
O3 V5 O4 90.7(2) . .
O1 V5 O4 106.4(3) . 6
O3 V5 O4 90.7(2) 6 6
O3 V5 O4 146.8(3) . 6
O4 V5 O4 78.9(3) . 6
O1 V5 V2 111.0(3) . .
O3 V5 V2 123.59(18) 6 .
O3 V5 V2 123.59(18) . .
O4 V5 V2 39.44(17) . .
O4 V5 V2 39.44(17) 6 .
O8 V6 O6 107.1(3) . .
O8 V6 O6 107.1(3) . 6
O6 V6 O6 79.4(3) . 6
O8 V6 O5 105.9(3) . 6
O6 V6 O5 146.9(3) . 6
O6 V6 O5 89.3(2) 6 6
O8 V6 O5 105.9(3) . .
O6 V6 O5 89.3(2) . .
O6 V6 O5 146.9(3) 6 .
O5 V6 O5 83.4(3) 6 .
O8 V6 V2 110.3(4) . .
O6 V6 V2 39.73(17) . .
O6 V6 V2 39.73(17) 6 .
O5 V6 V2 123.79(19) 6 .
O5 V6 V2 123.79(19) . .
As2 O2 V4 129.9(3) . .
As1 O3 V5 128.1(3) . .
V2 O4 V5 99.0(2) . .
V2 O4 V4 98.4(3) . .
V5 O4 V4 144.3(3) . .
As2 O5 V6 131.6(3) . .
V2 O6 V6 98.3(2) . .
V2 O6 V4 98.2(3) . .
V6 O6 V4 147.1(3) . .
As1 O9 V4 129.1(3) . .
As2 O11 V3 134.3(3) . .
V1 O12 V3 101.1(3) . .
V3 O13 V1 100.2(2) . .
As1 O16 V3 138.3(4) . 2_556
C2 C3 C4 121.2(9) . .
C2 C3 As2 120.1(7) . .
C4 C3 As2 118.3(7) . .
C6 N1 H1B 120.0 . .
C6 N1 H1C 120.0 . .
H1B N1 H1C 120.0 . .
N1 C6 C1 123.4(10) . .
N1 C6 C5 120.2(10) . .
C1 C6 C5 115.3(10) . .
C7 C12 C11 123.3(10) . .
C7 C12 N2 115.7(12) . .
C11 C12 N2 120.4(12) . .
C12 C11 C10 115.7(10) . .
C12 C11 H11A 122.2 . .
C10 C11 H11A 122.2 . .
C9 C10 C11 120.9(10) . .
C9 C10 H10A 119.5 . .
C11 C10 H10A 119.5 . .
C3 C4 C5 117.3(10) . .
C3 C4 H4A 121.3 . .
C5 C4 H4A 121.3 . .
C9 C8 C7 123.4(10) . .
C9 C8 H8A 118.3 . .
C7 C8 H8A 118.3 . .
C3 C2 C1 121.9(10) . .
C3 C2 H2A 119.1 . .
C1 C2 H2A 119.1 . .
C6 C5 C4 121.8(11) . .
C6 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C12 C7 C8 117.6(11) . .
C12 C7 H7A 121.2 . .
C8 C7 H7A 121.2 . .
C2 C1 C6 121.8(10) . .
C2 C1 H1A 119.1 . .
C6 C1 H1A 119.1 . .
C8 C9 C10 117.9(9) . .
C8 C9 As1 125.9(8) . .
C10 C9 As1 115.8(7) . .
N3 C13 H13A 109.5 . .
N3 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N3 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N3 C14 H14A 109.5 . .
N3 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N3 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O17 C15 N3 123(2) . .
O17 C15 H15A 118.3 . .
N3 C15 H15A 118.3 . .
C15 N3 C14 113.4(18) . .
C15 N3 C13 126.4(17) . .
C14 N3 C13 120.3(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
As1 O16 1.668(6) .
As1 O9 1.672(6) .
As1 O3 1.691(5) .
As1 C9 1.878(8) .
As2 O11 1.668(6) .
As2 O5 1.670(6) .
As2 O2 1.690(6) .
As2 C3 1.898(8) .
V1 O15 1.614(9) .
V1 O12 1.966(6) 2_556
V1 O12 1.966(6) .
V1 O13 1.982(5) .
V1 O13 1.982(5) 2_556
V1 V3 3.0405(17) .
V1 V3 3.0405(17) 2_556
V2 O10 1.607(10) .
V2 O4 1.866(6) 6
V2 O4 1.866(6) .
V2 O6 1.868(6) 6
V2 O6 1.868(6) .
V2 V6 2.891(3) .
V2 V4 2.8994(17) 6
V2 V4 2.8994(17) .
V2 V5 2.901(3) .
V3 O7 1.583(6) .
V3 O11 1.960(6) .
V3 O16 1.969(6) 2_556
V3 O12 1.971(6) .
V3 O13 1.981(6) .
V4 O14 1.595(6) .
V4 O2 1.954(6) .
V4 O4 1.963(6) .
V4 O6 1.967(6) .
V4 O9 2.011(6) .
V5 O1 1.617(8) .
V5 O3 1.937(6) 6
V5 O3 1.937(6) .
V5 O4 1.949(6) .
V5 O4 1.949(6) 6
V6 O8 1.602(9) .
V6 O6 1.954(6) .
V6 O6 1.954(6) 6
V6 O5 1.963(6) 6
V6 O5 1.963(6) .
O16 V3 1.969(6) 2_556
C3 C2 1.306(14) .
C3 C4 1.392(14) .
N1 C6 1.369(13) .
N1 H1B 0.8600 .
N1 H1C 0.8600 .
C6 C1 1.386(15) .
C6 C5 1.415(15) .
C12 C7 1.297(16) .
C12 C11 1.409(16) .
C12 N2 1.414(11) .
C11 C10 1.424(14) .
C11 H11A 0.9300 .
C10 C9 1.416(14) .
C10 H10A 0.9300 .
C4 C5 1.418(14) .
C4 H4A 0.9300 .
C8 C9 1.286(14) .
C8 C7 1.452(16) .
C8 H8A 0.9300 .
C2 C1 1.382(15) .
C2 H2A 0.9300 .
C5 H5A 0.9300 .
C7 H7A 0.9300 .
C1 H1A 0.9300 .
C13 N3 1.63(3) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 N3 1.453(18) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 O17 1.268(16) .
C15 N3 1.449(17) .
C15 H15A 0.9300 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.037 0.000 -0.026 990.8 448.3
2 0.001 0.500 -0.018 990.8 448.3
