#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/97/7019799.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_7019799
loop_
_publ_author_name
'Han, Li-Wei'
'Lin, Jing-Xiang'
'Lü, Jian'
'Cao, Rong'
_publ_section_title
;
 New types of hybrid solids of tetravanadate polyanions and cucurbituril.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10080
_journal_page_last               10084
_journal_paper_doi               10.1039/c2dt30559c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C80 H154 Li4 N40 O59 V4'
_chemical_formula_weight         2851.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.609(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.277(2)
_cell_length_b                   29.3537(15)
_cell_length_c                   20.5347(18)
_cell_measurement_temperature    293(2)
_cell_volume                     12462.5(17)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Mercury
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0434
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43170
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.398
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         10987
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1024
_refine_ls_R_factor_gt           0.0986
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1734P)²+36.7846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2862
_refine_ls_wR_factor_ref         0.2916
_reflns_number_gt                10309
_reflns_number_total             10987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30559c.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        12462.5(18)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019799
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
V1 V 0.38594(4) 0.19689(3) 0.16313(5) 0.0459(3) Uani 1 1 d .
V2 V 0.48015(4) 0.19666(4) 0.35212(5) 0.0540(3) Uani 1 1 d .
O52 O 0.41049(19) 0.2027(2) 0.2608(2) 0.0812(15) Uani 1 1 d .
O8 O 0.4848(5) 0.2482(5) 0.3925(7) 0.093(3) Uani 0.50 1 d P
O8' O 0.4762(5) 0.2181(5) 0.4176(7) 0.093(3) Uani 0.50 1 d P
O17 O 0.4742(4) 0.1605(4) 0.4102(6) 0.081(2) Uani 0.50 1 d P
O17' O 0.4888(4) 0.1419(4) 0.3669(6) 0.081(2) Uani 0.50 1 d P
O65 O 0.5500(2) 0.2045(4) 0.3506(3) 0.158(4) Uani 1 1 d .
O78 O 0.3567(4) 0.2489(4) 0.1303(5) 0.0724(18) Uani 0.50 1 d P
O78' O 0.3198(5) 0.2249(4) 0.1078(5) 0.0724(18) Uani 0.50 1 d P
O79 O 0.3254(4) 0.1635(3) 0.1058(5) 0.0734(17) Uani 0.50 1 d P
O79' O 0.3718(5) 0.1432(3) 0.1444(5) 0.0734(17) Uani 0.50 1 d P
O1 O 0.20733(14) 0.36317(11) 0.39803(18) 0.0422(7) Uani 1 1 d .
O2 O 0.36353(14) 0.54982(10) 0.25138(18) 0.0394(7) Uani 1 1 d .
O3 O 0.43571(15) 0.38175(11) 0.35695(18) 0.0422(7) Uani 1 1 d .
O4 O 0.29834(13) 0.47842(10) 0.11930(17) 0.0367(6) Uani 1 1 d .
O5 O 0.34532(14) 0.37648(10) 0.18293(18) 0.0401(7) Uani 1 1 d .
O6 O 0.44692(15) 0.48662(11) 0.40279(18) 0.0423(7) Uani 1 1 d .
O7 O 0.11479(16) 0.35861(12) 0.21738(19) 0.0465(8) Uani 1 1 d .
O9 O 0.06813(16) 0.45784(13) 0.1514(2) 0.0524(9) Uani 1 1 d .
O10 O 0.13500(15) 0.52309(13) 0.29085(19) 0.0481(8) Uani 1 1 d .
O13 O 0.21942(14) 0.46807(12) 0.44536(18) 0.0448(8) Uani 1 1 d .
O21 O 0.11058(17) 0.42818(13) 0.3159(2) 0.0537(9) Uani 1 1 d .
O23 O 0.42062(17) 0.46285(12) 0.2556(2) 0.0510(8) Uani 1 1 d .
O51 O 0.5000 0.36942(19) 0.2500 0.0747(18) Uani 1 2 d S
O60 O 0.0000 0.5033(2) 0.2500 0.0793(19) Uani 1 2 d S
C24 C 0.2195(2) 0.29841(14) 0.3043(3) 0.0387(10) Uani 1 1 d .
H24A H 0.1823 0.2988 0.3101 0.046 Uiso 1 1 calc R
H24B H 0.2316 0.2668 0.3049 0.046 Uiso 1 1 calc R
C26 C 0.24052(19) 0.47906(14) 0.0948(2) 0.0307(8) Uani 1 1 d .
C30 C 0.2963(2) 0.35764(13) 0.1720(2) 0.0354(9) Uani 1 1 d .
C31 C 0.41974(18) 0.48975(15) 0.4388(2) 0.0338(9) Uani 1 1 d .
C34 C 0.31873(19) 0.56244(12) 0.2580(2) 0.0310(8) Uani 1 1 d .
C35 C 0.2375(2) 0.55996(14) 0.1204(2) 0.0352(9) Uani 1 1 d .
H35A H 0.2081 0.5833 0.0868 0.042 Uiso 1 1 calc R
H35B H 0.2753 0.5604 0.1159 0.042 Uiso 1 1 calc R
C36 C 0.4062(2) 0.36412(14) 0.3836(2) 0.0358(9) Uani 1 1 d .
C37 C 0.2499(2) 0.55688(16) 0.4192(3) 0.0406(10) Uani 1 1 d .
H37A H 0.2118 0.5511 0.4220 0.049 Uiso 1 1 calc R
H37B H 0.2696 0.5848 0.4472 0.049 Uiso 1 1 calc R
C40 C 0.3655(2) 0.52275(15) 0.4942(2) 0.0354(9) Uani 1 1 d .
C42 C 0.2282(2) 0.30563(13) 0.1845(3) 0.0365(9) Uani 1 1 d .
C43 C 0.1493(2) 0.34658(14) 0.1935(2) 0.0353(9) Uani 1 1 d .
C44 C 0.2609(2) 0.35271(14) 0.4095(2) 0.0349(9) Uani 1 1 d .
C45 C 0.13689(19) 0.50786(16) 0.0539(2) 0.0368(9) Uani 1 1 d .
C46 C 0.45127(19) 0.41407(16) 0.4953(2) 0.0394(10) Uani 1 1 d .
H46A H 0.4845 0.4183 0.4831 0.047 Uiso 1 1 calc R
H46B H 0.4726 0.4056 0.5488 0.047 Uiso 1 1 calc R
C47 C 0.3202(2) 0.40312(16) 0.5196(3) 0.0402(10) Uani 1 1 d .
H47A H 0.2806 0.4007 0.5202 0.048 Uiso 1 1 calc R
H47B H 0.3559 0.3960 0.5706 0.048 Uiso 1 1 calc R
C48 C 0.2231(2) 0.39905(15) 0.0542(2) 0.0363(9) Uani 1 1 d .
H48A H 0.1919 0.3860 0.0050 0.044 Uiso 1 1 calc R
H48B H 0.2631 0.4036 0.0553 0.044 Uiso 1 1 calc R
C49 C 0.2751(2) 0.47803(16) 0.4654(2) 0.0362(9) Uani 1 1 d .
C50 C 0.3516(2) 0.30653(14) 0.2826(3) 0.0402(10) Uani 1 1 d .
H50A H 0.3882 0.3116 0.2766 0.048 Uiso 1 1 calc R
H50B H 0.3474 0.2739 0.2864 0.048 Uiso 1 1 calc R
C53 C 0.3409(2) 0.31217(14) 0.4015(3) 0.0363(9) Uani 1 1 d .
C54 C 0.1734(2) 0.54603(15) 0.2825(3) 0.0382(9) Uani 1 1 d .
C55 C 0.3821(2) 0.56746(15) 0.3973(2) 0.0366(9) Uani 1 1 d .
H55A H 0.4175 0.5675 0.3882 0.044 Uiso 1 1 calc R
H55B H 0.3872 0.5941 0.4279 0.044 Uiso 1 1 calc R
C56 C 0.13163(19) 0.45549(16) 0.0309(2) 0.0368(9) Uani 1 1 d .
C57 C 0.09340(19) 0.46585(17) 0.1141(2) 0.0398(10) Uani 1 1 d .
C58 C 0.1064(2) 0.54799(18) 0.1430(3) 0.0440(11) Uani 1 1 d .
H58A H 0.0943 0.5742 0.1094 0.053 Uiso 1 1 calc R
H58B H 0.0722 0.5430 0.1534 0.053 Uiso 1 1 calc R
C59 C 0.1003(2) 0.5413(2) -0.0129(3) 0.0527(12) Uani 1 1 d .
H59A H 0.1158 0.5384 -0.0472 0.079 Uiso 1 1 calc R
H59B H 0.1074 0.5719 0.0065 0.079 Uiso 1 1 calc R
H59C H 0.0549 0.5346 -0.0398 0.079 Uiso 1 1 calc R
C61 C 0.2161(2) 0.59025(14) 0.2241(3) 0.0369(9) Uani 1 1 d .
C62 C 0.0887(2) 0.38728(17) 0.0715(3) 0.0460(11) Uani 1 1 d .
H62A H 0.0537 0.3850 0.0812 0.055 Uiso 1 1 calc R
H62B H 0.0725 0.3760 0.0202 0.055 Uiso 1 1 calc R
C63 C 0.2629(2) 0.59226(13) 0.3133(3) 0.0365(9) Uani 1 1 d .
C64 C 0.3931(2) 0.56056(17) 0.5540(3) 0.0470(11) Uani 1 1 d .
H64A H 0.3798 0.5558 0.5901 0.070 Uiso 1 1 calc R
H64B H 0.3773 0.5895 0.5293 0.070 Uiso 1 1 calc R
H64C H 0.4394 0.5601 0.5803 0.070 Uiso 1 1 calc R
C66 C 0.4346(2) 0.4684(2) 0.6131(2) 0.0493(12) Uani 1 1 d .
H66A H 0.4729 0.4860 0.6284 0.074 Uiso 1 1 calc R
H66B H 0.4462 0.4370 0.6264 0.074 Uiso 1 1 calc R
H66C H 0.4139 0.4797 0.6389 0.074 Uiso 1 1 calc R
C67 C 0.38829(19) 0.47256(16) 0.5266(2) 0.0354(9) Uani 1 1 d .
C68 C 0.3739(2) 0.34686(15) 0.4713(2) 0.0383(9) Uani 1 1 d .
C69 C 0.0901(2) 0.4450(2) -0.0541(3) 0.0555(13) Uani 1 1 d .
H69A H 0.0876 0.4126 -0.0617 0.083 Uiso 1 1 calc R
H69B H 0.1090 0.4588 -0.0803 0.083 Uiso 1 1 calc R
H69C H 0.0474 0.4570 -0.0741 0.083 Uiso 1 1 calc R
C70 C 0.4180(3) 0.3253(2) 0.5493(3) 0.0587(14) Uani 1 1 d .
H70A H 0.3935 0.3045 0.5604 0.088 Uiso 1 1 calc R
H70B H 0.4360 0.3487 0.5877 0.088 Uiso 1 1 calc R
H70C H 0.4523 0.3092 0.5491 0.088 Uiso 1 1 calc R
C71 C 0.1868(2) 0.33504(15) 0.1103(2) 0.0392(10) Uani 1 1 d .
C73 C 0.3565(3) 0.26221(17) 0.4224(4) 0.0564(13) Uani 1 1 d .
H73A H 0.4019 0.2572 0.4444 0.085 Uiso 1 1 calc R
H73B H 0.3325 0.2439 0.3773 0.085 Uiso 1 1 calc R
H73C H 0.3447 0.2540 0.4588 0.085 Uiso 1 1 calc R
C74 C 0.2257(3) 0.25427(16) 0.1719(4) 0.0573(14) Uani 1 1 d .
H74A H 0.1816 0.2441 0.1473 0.086 Uiso 1 1 calc R
H74B H 0.2510 0.2392 0.2203 0.086 Uiso 1 1 calc R
H74C H 0.2427 0.2472 0.1402 0.086 Uiso 1 1 calc R
C75 C 0.1524(3) 0.3089(2) 0.0352(3) 0.0630(16) Uani 1 1 d .
H75A H 0.1284 0.3297 -0.0063 0.095 Uiso 1 1 calc R
H75B H 0.1234 0.2871 0.0363 0.095 Uiso 1 1 calc R
H75C H 0.1838 0.2932 0.0284 0.095 Uiso 1 1 calc R
C76 C 0.1876(3) 0.63595(18) 0.1844(4) 0.0611(15) Uani 1 1 d .
H76A H 0.1616 0.6314 0.1301 0.092 Uiso 1 1 calc R
H76B H 0.2221 0.6568 0.1960 0.092 Uiso 1 1 calc R
H76C H 0.1613 0.6483 0.2023 0.092 Uiso 1 1 calc R
C77 C 0.2764(3) 0.63975(16) 0.3482(4) 0.0570(13) Uani 1 1 d .
H77A H 0.3011 0.6374 0.4030 0.085 Uiso 1 1 calc R
H77B H 0.2362 0.6549 0.3322 0.085 Uiso 1 1 calc R
H77C H 0.3004 0.6569 0.3315 0.085 Uiso 1 1 calc R
N8 N 0.20097(17) 0.31821(12) 0.2308(2) 0.0354(8) Uani 1 1 d .
N11 N 0.41789(16) 0.45691(13) 0.4844(2) 0.0362(8) Uani 1 1 d .
N12 N 0.31855(16) 0.36942(13) 0.4671(2) 0.0365(8) Uani 1 1 d .
N14 N 0.22991(17) 0.56349(12) 0.3398(2) 0.0368(8) Uani 1 1 d .
N15 N 0.32185(16) 0.57165(12) 0.3244(2) 0.0350(8) Uani 1 1 d .
N16 N 0.25725(17) 0.57102(12) 0.1986(2) 0.0355(8) Uani 1 1 d .
N17 N 0.20633(16) 0.51611(12) 0.09535(19) 0.0343(7) Uani 1 1 d .
N18 N 0.38753(17) 0.52763(13) 0.4406(2) 0.0369(8) Uani 1 1 d .
N19 N 0.19922(17) 0.44308(12) 0.0611(2) 0.0361(8) Uani 1 1 d .
N20 N 0.27220(17) 0.32158(12) 0.3684(2) 0.0366(8) Uani 1 1 d .
N22 N 0.36494(18) 0.32775(12) 0.3532(2) 0.0369(8) Uani 1 1 d .
N25 N 0.11045(17) 0.50825(14) 0.1031(2) 0.0414(9) Uani 1 1 d .
N27 N 0.32701(17) 0.44945(13) 0.5020(2) 0.0378(8) Uani 1 1 d .
N28 N 0.23472(17) 0.36693(12) 0.1134(2) 0.0358(8) Uani 1 1 d .
N29 N 0.29537(16) 0.51953(13) 0.4562(2) 0.0364(8) Uani 1 1 d .
N32 N 0.29398(18) 0.32321(11) 0.2156(2) 0.0375(8) Uani 1 1 d .
N33 N 0.40968(17) 0.37705(13) 0.4495(2) 0.0377(8) Uani 1 1 d .
N38 N 0.14114(17) 0.35805(13) 0.1252(2) 0.0398(8) Uani 1 1 d .
N39 N 0.16569(17) 0.55850(14) 0.2144(2) 0.0418(9) Uani 1 1 d .
N41 N 0.10557(17) 0.43507(14) 0.0743(2) 0.0431(9) Uani 1 1 d .
Li1 Li 0.0724(8) 0.4781(7) 0.2489(11) 0.117(6) Uani 1 1 d .
Li4 Li 0.4290(4) 0.3987(3) 0.2613(5) 0.0472(18) Uani 1 1 d .
O81 O 0.7962(3) 0.1912(2) 0.5157(4) 0.110(2) Uani 1 1 d U
O84 O 0.5219(3) 0.1216(3) 0.8383(5) 0.132(2) Uani 1 1 d U
O11 O 0.3209(4) 0.1582(3) 0.4883(4) 0.120(2) Uani 1 1 d U
O16 O 0.2359(9) 0.0560(6) -0.2821(10) 0.143(5) Uani 0.50 1 d PU
O80 O 0.4576(7) 0.1752(5) 0.5321(8) 0.097(3) Uani 0.50 1 d PU
O80' O 0.4350(7) 0.1586(5) 0.5032(8) 0.097(3) Uani 0.50 1 d PU
O12 O 0.5107(14) -0.0940(8) -0.242(2) 0.073(5) Uani 0.25 1 d PU
O12' O 0.5181(13) -0.0935(8) -0.2675(14) 0.073(5) Uani 0.25 1 d PU
O14 O 0.0620(6) -0.1185(4) -0.2330(8) 0.090(2) Uani 0.50 1 d PU
O14' O 0.0433(6) -0.1159(4) -0.2796(7) 0.090(2) Uani 0.50 1 d PU
O15 O 0.4500(7) 0.3087(5) 0.1492(9) 0.101(3) Uani 0.50 1 d PU
O15' O 0.4262(7) 0.3151(5) 0.1053(9) 0.101(3) Uani 0.50 1 d PU
O18 O 0.5759(12) 0.3173(8) 0.5142(13) 0.091(4) Uani 0.25 1 d PU
O18' O 0.5345(12) 0.2976(8) 0.5018(13) 0.091(4) Uani 0.25 1 d PU
O19 O 0.2873(9) 0.2828(7) 0.5793(12) 0.172(7) Uani 0.50 1 d PU
O20 O 0.0621(9) 0.2477(7) 0.1300(12) 0.171(7) Uani 0.50 1 d PU
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'
Li Li -0.0003 0.0001 '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
O79' V1 O78' 108.6(5) . .
O79' V1 O79 41.2(4) . .
O78' V1 O79 67.4(5) . .
O79' V1 O78 143.4(5) . .
O78' V1 O78 36.7(4) . .
O79 V1 O78 103.0(5) . .
O79' V1 O65 100.6(5) . 2_655
O78' V1 O65 117.6(4) . 2_655
O79 V1 O65 120.2(4) . 2_655
O78 V1 O65 92.6(5) . 2_655
O79' V1 O52 105.4(4) . .
O78' V1 O52 111.4(4) . .
O79 V1 O52 120.7(4) . .
O78 V1 O52 100.9(4) . .
O65 V1 O52 111.8(2) 2_655 .
O8' V2 O17' 107.6(6) . .
O8' V2 O17 64.0(7) . .
O17' V2 O17 44.4(5) . .
O8' V2 O8 39.3(5) . .
O17' V2 O8 144.9(6) . .
O17 V2 O8 103.2(6) . .
O8' V2 O65 118.4(5) . .
O17' V2 O65 95.9(5) . .
O17 V2 O65 123.7(4) . .
O8 V2 O65 94.3(5) . .
O8' V2 O52 115.3(4) . .
O17' V2 O52 104.8(4) . .
O17 V2 O52 115.7(4) . .
O8 V2 O52 102.2(4) . .
O65 V2 O52 111.8(2) . .
V2 O52 V1 139.6(3) . .
O8' O8 V2 62.1(9) . .
O8 O8' V2 78.6(9) . .
O8 O8' O17 139.8(11) . .
V2 O8' O17 61.5(6) . .
O17' O17 V2 66.6(6) . .
O17' O17 O8' 119.9(9) . .
V2 O17 O8' 54.4(5) . .
O17 O17' V2 69.0(7) . .
V1 O65 V2 163.4(7) 2_655 .
O78' O78 V1 69.3(8) . .
O78 O78' V1 74.0(8) . .
O78 O78' O79 128.8(9) . .
V1 O78' O79 56.8(4) . .
O79' O79 V1 68.2(7) . .
O79' O79 O78' 124.1(9) . .
V1 O79 O78' 55.9(4) . .
O79 O79' V1 70.5(7) . .
C36 O3 Li4 143.2(4) . .
C30 O5 Li4 143.7(4) . .
C57 O9 Li1 140.4(6) . .
C54 O10 Li1 145.3(6) . .
Li4 O51 Li4 130.3(6) 2_655 .
Li1 O60 Li1 134.6(13) 2 .
N20 C24 N8 113.9(3) . .
O4 C26 N19 125.2(4) . .
O4 C26 N17 125.5(4) . .
N19 C26 N17 109.3(3) . .
O5 C30 N28 125.5(4) . .
O5 C30 N32 125.7(4) . .
N28 C30 N32 108.8(4) . .
O6 C31 N11 125.7(4) . .
O6 C31 N18 124.9(4) . .
N11 C31 N18 109.4(3) . .
O2 C34 N15 126.1(4) . .
O2 C34 N16 125.2(4) . .
N15 C34 N16 108.7(3) . .
N17 C35 N16 113.7(3) . .
O3 C36 N33 125.5(4) . .
O3 C36 N22 125.9(4) . .
N33 C36 N22 108.5(4) . .
N14 C37 N29 113.8(3) . .
N29 C40 N18 113.0(3) . .
N29 C40 C64 112.0(4) . .
N18 C40 C64 110.8(3) . .
N29 C40 C67 102.5(3) . .
N18 C40 C67 102.8(3) . .
C64 C40 C67 115.3(4) . .
N8 C42 N32 112.8(3) . .
N8 C42 C74 111.5(4) . .
N32 C42 C74 111.1(4) . .
N8 C42 C71 102.3(3) . .
N32 C42 C71 103.1(3) . .
C74 C42 C71 115.5(4) . .
O7 C43 N38 125.8(4) . .
O7 C43 N8 125.1(4) . .
N38 C43 N8 109.1(4) . .
O1 C44 N20 125.6(4) . .
O1 C44 N12 125.1(4) . .
N20 C44 N12 109.3(4) . .
N25 C45 N17 112.9(3) . .
N25 C45 C59 110.9(4) . .
N17 C45 C59 111.5(4) . .
N25 C45 C56 102.5(3) . .
N17 C45 C56 102.8(3) . .
C59 C45 C56 115.7(4) . .
N33 C46 N11 114.1(3) . .
N27 C47 N12 114.9(3) . .
N28 C48 N19 114.3(3) . .
O13 C49 N29 125.5(4) . .
O13 C49 N27 125.2(4) . .
N29 C49 N27 109.2(3) . .
N32 C50 N22 113.9(3) . .
N20 C53 N22 113.0(3) . .
N20 C53 C73 111.6(4) . .
N22 C53 C73 111.5(4) . .
N20 C53 C68 102.2(3) . .
N22 C53 C68 102.7(3) . .
C73 C53 C68 115.5(4) . .
O10 C54 N14 125.5(4) . .
O10 C54 N39 125.7(4) . .
N14 C54 N39 108.8(4) . .
N18 C55 N15 115.2(3) . .
N41 C56 N19 112.8(3) . .
N41 C56 C69 112.2(4) . .
N19 C56 C69 110.9(4) . .
N41 C56 C45 102.0(3) . .
N19 C56 C45 102.5(3) . .
C69 C56 C45 115.9(4) . .
O9 C57 N41 126.0(5) . .
O9 C57 N25 124.8(5) . .
N41 C57 N25 109.1(4) . .
N39 C58 N25 114.4(3) . .
N16 C61 N39 112.6(3) . .
N16 C61 C76 110.5(4) . .
N39 C61 C76 111.8(4) . .
N16 C61 C63 102.6(3) . .
N39 C61 C63 102.9(3) . .
C76 C61 C63 115.8(4) . .
N38 C62 N41 115.1(4) . .
N14 C63 N15 112.9(3) . .
N14 C63 C77 112.3(4) . .
N15 C63 C77 110.8(4) . .
N14 C63 C61 102.2(3) . .
N15 C63 C61 102.6(3) . .
C77 C63 C61 115.4(4) . .
N11 C67 N27 112.2(3) . .
N11 C67 C66 111.9(4) . .
N27 C67 C66 111.0(4) . .
N11 C67 C40 102.4(3) . .
N27 C67 C40 102.5(3) . .
C66 C67 C40 116.2(4) . .
N33 C68 N12 112.5(3) . .
N33 C68 C70 111.7(4) . .
N12 C68 C70 111.5(4) . .
N33 C68 C53 102.2(3) . .
N12 C68 C53 103.0(3) . .
C70 C68 C53 115.3(4) . .
N38 C71 N28 111.5(3) . .
N38 C71 C75 111.8(4) . .
N28 C71 C75 111.6(4) . .
N38 C71 C42 102.8(3) . .
N28 C71 C42 102.6(3) . .
C75 C71 C42 115.9(4) . .
C43 N8 C24 121.4(4) . .
C43 N8 C42 112.8(4) . .
C24 N8 C42 125.2(4) . .
C31 N11 C46 120.3(3) . .
C31 N11 C67 112.9(4) . .
C46 N11 C67 126.2(4) . .
C44 N12 C47 120.5(4) . .
C44 N12 C68 112.4(4) . .
C47 N12 C68 127.0(4) . .
C54 N14 C37 121.0(4) . .
C54 N14 C63 113.6(4) . .
C37 N14 C63 125.1(4) . .
C34 N15 C55 121.2(3) . .
C34 N15 C63 113.2(3) . .
C55 N15 C63 125.0(3) . .
C34 N16 C35 121.2(3) . .
C34 N16 C61 112.6(3) . .
C35 N16 C61 126.2(3) . .
C26 N17 C35 120.2(3) . .
C26 N17 C45 112.5(3) . .
C35 N17 C45 125.9(3) . .
C31 N18 C55 120.9(3) . .
C31 N18 C40 112.3(4) . .
C55 N18 C40 126.6(4) . .
C26 N19 C48 120.8(3) . .
C26 N19 C56 112.5(3) . .
C48 N19 C56 126.6(3) . .
C44 N20 C24 120.8(4) . .
C44 N20 C53 112.9(4) . .
C24 N20 C53 126.0(4) . .
C36 N22 C50 121.1(4) . .
C36 N22 C53 113.0(4) . .
C50 N22 C53 125.7(4) . .
C57 N25 C45 113.0(4) . .
C57 N25 C58 121.3(4) . .
C45 N25 C58 125.5(4) . .
C49 N27 C47 121.6(4) . .
C49 N27 C67 112.5(4) . .
C47 N27 C67 125.6(4) . .
C30 N28 C48 120.8(3) . .
C30 N28 C71 112.7(3) . .
C48 N28 C71 125.4(4) . .
C49 N29 C40 112.9(4) . .
C49 N29 C37 121.0(3) . .
C40 N29 C37 125.8(4) . .
C30 N32 C50 121.6(4) . .
C30 N32 C42 112.5(4) . .
C50 N32 C42 125.9(4) . .
C36 N33 C46 120.8(4) . .
C36 N33 C68 113.3(4) . .
C46 N33 C68 125.5(4) . .
C43 N38 C62 121.9(4) . .
C43 N38 C71 112.8(4) . .
C62 N38 C71 125.1(4) . .
C54 N39 C58 120.7(4) . .
C54 N39 C61 112.1(4) . .
C58 N39 C61 126.0(4) . .
C57 N41 C62 121.4(4) . .
C57 N41 C56 113.3(4) . .
C62 N41 C56 125.0(4) . .
O10 Li1 O21 104.2(9) . .
O10 Li1 O60 104.6(9) . .
O21 Li1 O60 113.2(9) . .
O10 Li1 O9 105.8(8) . .
O21 Li1 O9 104.0(9) . .
O60 Li1 O9 123.2(9) . .
O10 Li1 Li1 125.0(6) . 2
O21 Li1 Li1 95.9(6) . 2
O60 Li1 Li1 22.7(6) . 2
O9 Li1 Li1 118.2(9) . 2
O23 Li4 O5 104.6(4) . .
O23 Li4 O3 105.4(4) . .
O5 Li4 O3 104.5(4) . .
O23 Li4 O51 118.8(4) . .
O5 Li4 O51 110.2(4) . .
O3 Li4 O51 112.2(4) . .
O12 O12 O12' 97(10) 2_654 .
O12 O12 O12' 50(8) 2_654 2_654
O12' O12 O12' 147(5) . 2_654
O12 O12' O12 33(5) . 2_654
O12 O12' O12' 19(3) . 2_654
O12 O12' O12' 14(3) 2_654 2_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O79' 1.616(10) .
V1 O78' 1.623(9) .
V1 O79 1.641(9) .
V1 O78 1.669(10) .
V1 O65 1.735(5) 2_655
V1 O52 1.776(4) .
V2 O8' 1.534(11) .
V2 O17' 1.630(11) .
V2 O17 1.658(9) .
V2 O8 1.701(13) .
V2 O65 1.727(5) .
V2 O52 1.756(4) .
O8 O8' 1.099(16) .
O8' O17 1.696(18) .
O17 O17' 1.242(14) .
O65 V1 1.735(5) 2_655
O78 O78' 1.037(12) .
O78' O79 1.811(15) .
O79 O79' 1.147(13) .
O1 C44 1.234(5) .
O2 C34 1.222(5) .
O3 C36 1.220(5) .
O3 Li4 1.949(9) .
O4 C26 1.218(5) .
O5 C30 1.222(5) .
O5 Li4 1.928(9) .
O6 C31 1.226(5) .
O7 C43 1.224(5) .
O9 C57 1.228(5) .
O9 Li1 2.039(17) .
O10 C54 1.232(5) .
O10 Li1 1.850(17) .
O13 C49 1.225(5) .
O21 Li1 1.89(2) .
O23 Li4 1.892(9) .
O51 Li4 2.044(8) 2_655
O51 Li4 2.044(8) .
O60 Li1 1.919(16) 2
O60 Li1 1.919(16) .
C24 N20 1.437(6) .
C24 N8 1.453(6) .
C26 N19 1.368(5) .
C26 N17 1.371(5) .
C30 N28 1.368(6) .
C30 N32 1.370(6) .
C31 N11 1.360(6) .
C31 N18 1.371(6) .
C34 N15 1.353(5) .
C34 N16 1.367(5) .
C35 N17 1.445(5) .
C35 N16 1.452(6) .
C36 N33 1.366(6) .
C36 N22 1.371(6) .
C37 N14 1.450(6) .
C37 N29 1.456(6) .
C40 N29 1.457(5) .
C40 N18 1.461(5) .
C40 C64 1.526(6) .
C40 C67 1.592(6) .
C42 N8 1.463(5) .
C42 N32 1.467(6) .
C42 C74 1.525(6) .
C42 C71 1.572(7) .
C43 N38 1.353(6) .
C43 N8 1.359(6) .
C44 N20 1.365(6) .
C44 N12 1.365(6) .
C45 N25 1.454(5) .
C45 N17 1.456(5) .
C45 C59 1.535(6) .
C45 C56 1.593(7) .
C46 N33 1.445(6) .
C46 N11 1.448(6) .
C47 N27 1.439(6) .
C47 N12 1.447(6) .
C48 N28 1.444(6) .
C48 N19 1.453(6) .
C49 N29 1.364(6) .
C49 N27 1.365(6) .
C50 N32 1.440(6) .
C50 N22 1.449(6) .
C53 N20 1.461(6) .
C53 N22 1.462(5) .
C53 C73 1.519(6) .
C53 C68 1.591(7) .
C54 N14 1.356(6) .
C54 N39 1.360(6) .
C55 N18 1.432(6) .
C55 N15 1.449(6) .
C56 N41 1.463(5) .
C56 N19 1.464(5) .
C56 C69 1.522(6) .
C57 N41 1.352(6) .
C57 N25 1.368(6) .
C58 N39 1.452(6) .
C58 N25 1.458(6) .
C61 N16 1.461(5) .
C61 N39 1.467(6) .
C61 C76 1.533(6) .
C61 C63 1.571(6) .
C62 N38 1.450(6) .
C62 N41 1.454(6) .
C63 N14 1.452(6) .
C63 N15 1.457(5) .
C63 C77 1.523(6) .
C66 C67 1.531(6) .
C67 N11 1.460(5) .
C67 N27 1.463(5) .
C68 N33 1.465(5) .
C68 N12 1.460(6) .
C68 C70 1.522(6) .
C71 N38 1.461(6) .
C71 N28 1.468(5) .
C71 C75 1.521(6) .
Li1 Li1 3.54(3) 2
O80 O80' 0.740(17) .
O12 O12 0.45(6) 2_654
O12 O12' 0.64(4) .
O12 O12' 0.82(3) 2_654
O12' O12 0.82(3) 2_654
O12' O12' 1.40(4) 2_654
O14 O14' 0.821(14) .
O15 O15' 0.797(17) .
O18 O18' 1.07(3) .
