#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/57/1515762.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_1515762
loop_
_publ_author_name
'Scales, Emma'
'Sorace, Lorenzo'
'Dei, Andrea'
'Caneschi, Andrea'
'Muryn, Christopher A.'
'Collison, David'
'McInnes, Eric J. L.'
_publ_section_title
;
 Low-valent vanadium catecholate clusters
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              221
_journal_paper_doi               10.1039/c0sc00142b
_journal_volume                  1
_journal_year                    2010
_chemical_formula_sum            'C98 H124 O24 V6'
_chemical_formula_weight         1991.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.286(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.486(4)
_cell_length_b                   28.417(11)
_cell_length_c                   14.966(5)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      46.520
_cell_measurement_theta_min      4.918
_cell_volume                     4806(3)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1527
_diffrn_reflns_av_sigmaI/netI    0.2416
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10297
_diffrn_reflns_theta_full        23.33
_diffrn_reflns_theta_max         23.33
_diffrn_reflns_theta_min         3.50
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.7148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            needle
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blue/black
_exptl_crystal_F_000             2042
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         5527
_refine_ls_number_restraints     459
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0778
_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)+(0.0681P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                2521
_reflns_number_total             5527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00142b.txt
_cod_data_source_block           test2
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               1515762
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.47607(13) 1.04736(5) 0.45542(12) 0.0275(5) Uani 1 1 d .
V2 V 0.42111(13) 0.95890(5) 0.33543(12) 0.0284(5) Uani 1 1 d .
V3 V 0.30720(13) 1.02245(5) 0.62863(12) 0.0291(5) Uani 1 1 d .
O1 O 0.4496(4) 1.01332(18) 0.5712(4) 0.0256(17) Uani 1 1 d .
O2 O 0.3907(5) 1.10651(19) 0.4784(5) 0.0341(10) Uani 1 1 d U
O9 O 0.2519(5) 1.0820(2) 0.5593(4) 0.0338(10) Uani 1 1 d U
O3 O 0.3403(5) 1.0177(2) 0.3734(4) 0.0326(9) Uani 1 1 d U
O4 O 0.5213(5) 1.07784(19) 0.3461(4) 0.0271(16) Uiso 1 1 d .
O5 O 0.6051(4) 1.07193(19) 0.5471(4) 0.0259(14) Uani 1 1 d U
O6 O 0.3322(5) 0.9055(2) 0.2892(4) 0.0349(10) Uani 1 1 d U
O7 O 0.5647(5) 0.9391(2) 0.2942(5) 0.0343(15) Uani 1 1 d U
O8 O 0.3716(5) 0.9864(2) 0.2220(4) 0.0334(9) Uani 1 1 d U
O10 O 0.2066(5) 0.9808(2) 0.5461(4) 0.0323(11) Uani 1 1 d U
O11 O 0.1753(5) 1.0339(2) 0.6948(4) 0.0331(11) Uani 1 1 d U
O12 O 0.3547(5) 0.96822(19) 0.7151(4) 0.0295(11) Uani 1 1 d U
C1 C 0.6568(7) 1.1160(3) 0.5596(7) 0.0260(15) Uani 1 1 d U
C2 C 0.3088(8) 0.8721(3) 0.3518(7) 0.0354(9) Uani 1 1 d U
C3 C 0.2515(8) 0.8292(3) 0.3248(7) 0.0363(9) Uani 1 1 d U
C4 C 0.2348(8) 0.8008(3) 0.3987(7) 0.0367(9) Uani 1 1 d U
H4 H 0.1946 0.7718 0.3846 0.055 Uiso 1 1 calc R
C5 C 0.2708(8) 0.8111(3) 0.4885(7) 0.0371(9) Uani 1 1 d U
C6 C 0.3278(8) 0.8548(3) 0.5107(7) 0.0368(10) Uani 1 1 d U
H6 H 0.3546 0.8638 0.5721 0.055 Uiso 1 1 calc R
C7 C 0.2106(8) 0.8165(3) 0.2260(7) 0.0374(9) Uani 1 1 d U
C8 C 0.3185(8) 0.8124(3) 0.1789(7) 0.0383(12) Uani 1 1 d U
H8A H 0.3587 0.8429 0.1808 0.057 Uiso 1 1 calc R
H8B H 0.2925 0.8029 0.1155 0.057 Uiso 1 1 calc R
H8C H 0.3732 0.7888 0.2103 0.057 Uiso 1 1 calc R
C9 C 0.1246(8) 0.8528(3) 0.1775(7) 0.0391(12) Uani 1 1 d U
H9A H 0.0558 0.8551 0.2076 0.059 Uiso 1 1 calc R
H9B H 0.0987 0.8433 0.1141 0.059 Uiso 1 1 calc R
H9C H 0.1639 0.8835 0.1794 0.059 Uiso 1 1 calc R
C10 C 0.1463(8) 0.7684(3) 0.2163(7) 0.0387(12) Uani 1 1 d U
H10A H 0.1982 0.7443 0.2489 0.058 Uiso 1 1 calc R
H10B H 0.1262 0.7600 0.1519 0.058 Uiso 1 1 calc R
H10C H 0.0737 0.7706 0.2419 0.058 Uiso 1 1 calc R
C11 C 0.2484(8) 0.7758(3) 0.5650(7) 0.0381(9) Uani 1 1 d U
C12 C 0.3221(8) 0.7316(3) 0.5579(7) 0.0400(12) Uani 1 1 d U
H12A H 0.3100 0.7091 0.6051 0.060 Uiso 1 1 calc R
H12B H 0.4060 0.7401 0.5661 0.060 Uiso 1 1 calc R
H12C H 0.2975 0.7172 0.4980 0.060 Uiso 1 1 calc R
C13 C 0.2912(8) 0.7963(3) 0.6598(6) 0.0391(12) Uani 1 1 d U
H13A H 0.2573 0.8278 0.6633 0.059 Uiso 1 1 calc R
H13B H 0.3777 0.7985 0.6712 0.059 Uiso 1 1 calc R
H13C H 0.2658 0.7759 0.7054 0.059 Uiso 1 1 calc R
C14 C 0.1213(8) 0.7646(3) 0.5542(7) 0.0389(12) Uani 1 1 d U
H14A H 0.0947 0.7499 0.4948 0.058 Uiso 1 1 calc R
H14B H 0.0765 0.7937 0.5583 0.058 Uiso 1 1 calc R
H14C H 0.1082 0.7429 0.6023 0.058 Uiso 1 1 calc R
C15 C 0.2759(8) 1.0405(3) 0.2994(7) 0.0337(8) Uani 1 1 d U
C16 C 0.2924(8) 1.0227(3) 0.2143(7) 0.0339(8) Uani 1 1 d U
C17 C 0.2340(8) 1.0412(3) 0.1325(7) 0.0350(8) Uani 1 1 d U
C18 C 0.1580(8) 1.0796(3) 0.1409(7) 0.0353(8) Uani 1 1 d U
H18 H 0.1135 1.0927 0.0870 0.053 Uiso 1 1 calc R
C19 C 0.1450(8) 1.0994(3) 0.2243(7) 0.0356(8) Uani 1 1 d U
C20 C 0.2046(7) 1.0785(3) 0.3031(7) 0.0346(8) Uani 1 1 d U
H20 H 0.1955 1.0908 0.3604 0.052 Uiso 1 1 calc R
C21 C 0.2481(8) 1.0207(3) 0.0406(7) 0.0359(9) Uani 1 1 d U
C22 C 0.3731(7) 1.0188(3) 0.0303(7) 0.0361(11) Uani 1 1 d U
H22A H 0.4061 1.0507 0.0344 0.054 Uiso 1 1 calc R
H22B H 0.3789 1.0052 -0.0289 0.054 Uiso 1 1 calc R
H22C H 0.4176 0.9993 0.0787 0.054 Uiso 1 1 calc R
C23 C 0.1913(8) 0.9708(3) 0.0363(7) 0.0369(12) Uani 1 1 d U
H23A H 0.1717 0.9605 -0.0272 0.055 Uiso 1 1 calc R
H23B H 0.1192 0.9718 0.0626 0.055 Uiso 1 1 calc R
H23C H 0.2475 0.9486 0.0706 0.055 Uiso 1 1 calc R
C24 C 0.1780(8) 1.0494(3) -0.0389(6) 0.0385(12) Uani 1 1 d U
H24A H 0.2042 1.0822 -0.0340 0.058 Uiso 1 1 calc R
H24B H 0.0933 1.0478 -0.0366 0.058 Uiso 1 1 calc R
H24C H 0.1919 1.0362 -0.0966 0.058 Uiso 1 1 calc R
C25 C 0.0602(8) 1.1416(3) 0.2251(7) 0.0367(9) Uani 1 1 d U
C26 C 0.0745(8) 1.1645(3) 0.3178(7) 0.0380(12) Uani 1 1 d U
H26A H 0.0304 1.1942 0.3130 0.057 Uiso 1 1 calc R
H26B H 0.1585 1.1707 0.3405 0.057 Uiso 1 1 calc R
H26C H 0.0437 1.1434 0.3599 0.057 Uiso 1 1 calc R
C27 C 0.0925(8) 1.1790(3) 0.1590(7) 0.0381(12) Uani 1 1 d U
H27A H 0.0796 1.1661 0.0973 0.057 Uiso 1 1 calc R
H27B H 0.1759 1.1878 0.1772 0.057 Uiso 1 1 calc R
H27C H 0.0427 1.2069 0.1606 0.057 Uiso 1 1 calc R
C28 C -0.0636(7) 1.1269(3) 0.1931(7) 0.0379(12) Uani 1 1 d U
H28A H -0.0703 1.1116 0.1337 0.057 Uiso 1 1 calc R
H28B H -0.1153 1.1546 0.1877 0.057 Uiso 1 1 calc R
H28C H -0.0875 1.1048 0.2367 0.057 Uiso 1 1 calc R
C29 C 0.3146(8) 1.1134(3) 0.5242(7) 0.0344(9) Uani 1 1 d U
C30 C 0.2820(8) 1.1642(3) 0.5462(7) 0.0354(9) Uani 1 1 d U
C31 C 0.1891(8) 1.1739(3) 0.5876(7) 0.0359(10) Uani 1 1 d U
H31 H 0.1402 1.1491 0.6020 0.054 Uiso 1 1 calc R
C32 C 0.1652(8) 1.2202(3) 0.6090(7) 0.0367(10) Uani 1 1 d U
H32 H 0.0992 1.2277 0.6367 0.055 Uiso 1 1 calc R
C33 C 0.2409(8) 1.2551(3) 0.5886(7) 0.0370(10) Uani 1 1 d U
H33 H 0.2265 1.2868 0.6036 0.056 Uiso 1 1 calc R
C34 C 0.3322(8) 1.2458(3) 0.5489(7) 0.0368(10) Uani 1 1 d U
H34 H 0.3816 1.2710 0.5367 0.055 Uiso 1 1 calc R
C35 C 0.3581(8) 1.1999(3) 0.5245(7) 0.0362(10) Uani 1 1 d U
H35 H 0.4229 1.1931 0.4950 0.054 Uiso 1 1 calc R
C36 C 0.4239(8) 0.9341(3) 0.7176(7) 0.0294(10) Uani 1 1 d U
C37 C 0.4423(8) 0.9035(3) 0.8008(7) 0.0298(10) Uani 1 1 d U
C38 C 0.5338(8) 0.8711(3) 0.8141(7) 0.0303(10) Uani 1 1 d U
H38 H 0.5838 0.8672 0.7705 0.045 Uiso 1 1 calc R
C39 C 0.5503(8) 0.8442(3) 0.8933(7) 0.0306(10) Uani 1 1 d U
H39 H 0.6133 0.8221 0.9036 0.046 Uiso 1 1 calc R
C40 C 0.4789(8) 0.8487(3) 0.9564(7) 0.0306(10) Uani 1 1 d U
H40 H 0.4924 0.8299 1.0098 0.046 Uiso 1 1 calc R
C41 C 0.3876(8) 0.8804(3) 0.9424(7) 0.0304(10) Uani 1 1 d U
H41 H 0.3374 0.8836 0.9862 0.046 Uiso 1 1 calc R
C42 C 0.3683(8) 0.9077(3) 0.8650(7) 0.0301(10) Uani 1 1 d U
H42 H 0.3045 0.9294 0.8553 0.045 Uiso 1 1 calc R
C43 C 0.1105(8) 0.9612(3) 0.5559(7) 0.0328(10) Uani 1 1 d U
C44 C 0.0454(8) 0.9747(3) 0.6228(7) 0.0333(10) Uani 1 1 d U
H44 H -0.0255 0.9580 0.6256 0.050 Uiso 1 1 calc R
C45 C 0.0775(8) 1.0111(3) 0.6854(7) 0.0335(10) Uani 1 1 d U
C46 C 0.0669(7) 0.9228(3) 0.4916(7) 0.0338(13) Uani 1 1 d U
H46A H 0.0900 0.9291 0.4328 0.051 Uiso 1 1 calc R
H46B H -0.0195 0.9210 0.4838 0.051 Uiso 1 1 calc R
H46C H 0.1014 0.8928 0.5158 0.051 Uiso 1 1 calc R
C47 C -0.0056(7) 1.0250(3) 0.7479(7) 0.0351(13) Uani 1 1 d U
H47A H 0.0137 1.0568 0.7711 0.053 Uiso 1 1 calc R
H47B H 0.0024 1.0028 0.7988 0.053 Uiso 1 1 calc R
H47C H -0.0872 1.0243 0.7145 0.053 Uiso 1 1 calc R
C48 C 0.5647(8) 0.9229(3) 0.2024(7) 0.0349(15) Uani 1 1 d U
H48A H 0.5975 0.9476 0.1674 0.052 Uiso 1 1 calc R
H48B H 0.4827 0.9161 0.1718 0.052 Uiso 1 1 calc R
C49 C 0.6398(8) 0.8785(3) 0.2060(7) 0.0365(16) Uani 1 1 d U
H49A H 0.7184 0.8846 0.2418 0.055 Uiso 1 1 calc R
H49B H 0.6475 0.8693 0.1442 0.055 Uiso 1 1 calc R
H49C H 0.6017 0.8530 0.2343 0.055 Uiso 1 1 calc R
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'
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'
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
O5 V1 O3 173.5(3) . .
O5 V1 O1 98.7(2) . 3_676
O3 V1 O1 80.1(2) . 3_676
O5 V1 O4 98.3(2) . .
O3 V1 O4 88.2(2) . .
O1 V1 O4 91.6(2) 3_676 .
O5 V1 O2 85.0(2) . .
O3 V1 O2 96.1(2) . .
O1 V1 O2 176.1(2) 3_676 .
O4 V1 O2 89.1(3) . .
O5 V1 O1 77.6(2) . .
O3 V1 O1 95.9(2) . .
O1 V1 O1 83.9(2) 3_676 .
O4 V1 O1 173.3(2) . .
O2 V1 O1 95.7(2) . .
O5 V1 V1 87.30(18) . 3_676
O3 V1 V1 87.49(18) . 3_676
O1 V1 V1 42.70(17) 3_676 3_676
O4 V1 V1 134.12(19) . 3_676
O2 V1 V1 136.8(2) . 3_676
O1 V1 V1 41.22(15) . 3_676
O5 V1 V2 138.38(17) . .
O3 V1 V2 40.61(17) . .
O1 V1 V2 39.73(16) 3_676 .
O4 V1 V2 86.15(18) . .
O2 V1 V2 136.56(19) . .
O1 V1 V2 93.52(16) . .
V1 V1 V2 62.11(7) 3_676 .
O8 V2 O6 87.0(3) . .
O8 V2 O7 88.3(3) . .
O6 V2 O7 94.9(3) . .
O8 V2 O1 122.4(2) . 3_676
O6 V2 O1 148.6(3) . 3_676
O7 V2 O1 76.8(2) . 3_676
O8 V2 O5 154.1(2) . 3_676
O6 V2 O5 79.4(3) . 3_676
O7 V2 O5 114.5(3) . 3_676
O1 V2 O5 76.9(2) 3_676 3_676
O8 V2 O3 80.2(3) . .
O6 V2 O3 121.1(2) . .
O7 V2 O3 141.1(2) . .
O1 V2 O3 78.5(2) 3_676 .
O5 V2 O3 88.1(2) 3_676 .
O8 V2 V1 100.69(19) . .
O6 V2 V1 155.1(2) . .
O7 V2 V1 108.85(19) . .
O1 V2 V1 39.39(15) 3_676 .
O5 V2 V1 83.95(17) 3_676 .
O3 V2 V1 39.42(17) . .
O8 V2 V3 102.66(19) . 3_676
O6 V2 V3 131.21(19) . 3_676
O7 V2 V3 39.09(18) . 3_676
O1 V2 V3 38.78(15) 3_676 3_676
O5 V2 V3 102.85(16) 3_676 3_676
O3 V2 V3 107.68(17) . 3_676
V1 V2 V3 70.53(5) . 3_676
O10 V3 O11 89.8(3) . .
O10 V3 O1 95.0(2) . .
O11 V3 O1 175.0(3) . .
O10 V3 O7 170.1(2) . 3_676
O11 V3 O7 99.7(2) . 3_676
O1 V3 O7 75.4(2) . 3_676
O10 V3 O12 90.3(2) . .
O11 V3 O12 87.0(2) . .
O1 V3 O12 91.6(2) . .
O7 V3 O12 87.7(2) 3_676 .
O10 V3 O9 95.0(3) . .
O11 V3 O9 85.4(2) . .
O1 V3 O9 95.4(2) . .
O7 V3 O9 88.4(2) 3_676 .
O12 V3 O9 170.8(3) . .
O10 V3 V2 132.77(18) . 3_676
O11 V3 V2 135.89(19) . 3_676
O1 V3 V2 39.10(17) . 3_676
O7 V3 V2 37.33(17) 3_676 3_676
O12 V3 V2 82.63(17) . 3_676
O9 V3 V2 99.18(17) . 3_676
V1 O1 V3 127.6(3) 3_676 .
V1 O1 V2 100.9(2) 3_676 3_676
V3 O1 V2 102.1(3) . 3_676
V1 O1 V1 96.1(2) 3_676 .
V3 O1 V1 123.9(3) . .
V2 O1 V1 101.5(2) 3_676 .
C29 O2 V1 130.6(6) . .
C29 O9 V3 128.8(6) . .
C15 O3 V1 123.1(5) . .
C15 O3 V2 111.6(6) . .
V1 O3 V2 100.0(3) . .
C36 O4 V1 136.9(6) 3_676 .
C1 O5 V1 132.0(6) . .
C1 O5 V2 113.5(5) . 3_676
V1 O5 V2 104.0(2) . 3_676
C2 O6 V2 117.2(6) . .
C48 O7 V2 122.5(5) . .
C48 O7 V3 126.2(5) . 3_676
V2 O7 V3 103.6(3) . 3_676
C16 O8 V2 118.9(6) . .
C43 O10 V3 128.8(7) . .
C45 O11 V3 126.5(6) . .
C36 O12 V3 135.0(7) . .
C2 C1 C6 122.9(9) 3_676 3_676
C2 C1 O5 113.6(9) 3_676 .
C6 C1 O5 123.5(9) 3_676 .
C1 C2 O6 115.5(8) 3_676 .
C1 C2 C3 122.3(10) 3_676 .
O6 C2 C3 122.2(9) . .
C2 C3 C4 113.1(9) . .
C2 C3 C7 122.3(9) . .
C4 C3 C7 124.6(9) . .
C5 C4 C3 126.2(9) . .
C5 C4 H4 116.9 . .
C3 C4 H4 116.9 . .
C4 C5 C6 117.6(10) . .
C4 C5 C11 121.3(9) . .
C6 C5 C11 121.1(9) . .
C1 C6 C5 117.9(10) 3_676 .
C1 C6 H6 121.1 3_676 .
C5 C6 H6 121.1 . .
C3 C7 C9 111.5(8) . .
C3 C7 C8 109.4(8) . .
C9 C7 C8 110.0(8) . .
C3 C7 C10 111.2(8) . .
C9 C7 C10 107.2(7) . .
C8 C7 C10 107.5(7) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C11 C12 111.4(8) . .
C14 C11 C13 109.4(9) . .
C12 C11 C13 106.7(8) . .
C14 C11 C5 110.1(8) . .
C12 C11 C5 107.9(8) . .
C13 C11 C5 111.3(8) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 O3 125.5(10) . .
C20 C15 C16 119.9(10) . .
O3 C15 C16 114.5(8) . .
O8 C16 C17 124.7(10) . .
O8 C16 C15 112.9(9) . .
C17 C16 C15 122.5(9) . .
C16 C17 C18 114.9(10) . .
C16 C17 C21 122.5(9) . .
C18 C17 C21 122.6(9) . .
C19 C18 C17 123.6(10) . .
C19 C18 H18 118.2 . .
C17 C18 H18 118.2 . .
C20 C19 C18 118.1(9) . .
C20 C19 C25 122.8(10) . .
C18 C19 C25 119.1(9) . .
C15 C20 C19 120.9(10) . .
C15 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C22 C21 C17 111.7(8) . .
C22 C21 C24 108.8(8) . .
C17 C21 C24 111.7(8) . .
C22 C21 C23 111.7(8) . .
C17 C21 C23 105.9(8) . .
C24 C21 C23 106.9(7) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C28 C25 C26 111.0(8) . .
C28 C25 C27 108.4(8) . .
C26 C25 C27 106.9(8) . .
C28 C25 C19 110.5(8) . .
C26 C25 C19 112.0(8) . .
C27 C25 C19 107.8(8) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O2 C29 O9 128.1(9) . .
O2 C29 C30 119.7(9) . .
O9 C29 C30 112.2(9) . .
C31 C30 C35 121.9(9) . .
C31 C30 C29 122.1(9) . .
C35 C30 C29 116.0(9) . .
C30 C31 C32 120.2(9) . .
C30 C31 H31 119.9 . .
C32 C31 H31 119.9 . .
C33 C32 C31 117.7(9) . .
C33 C32 H32 121.1 . .
C31 C32 H32 121.1 . .
C34 C33 C32 122.4(9) . .
C34 C33 H33 118.8 . .
C32 C33 H33 118.8 . .
C33 C34 C35 121.7(9) . .
C33 C34 H34 119.2 . .
C35 C34 H34 119.2 . .
C34 C35 C30 116.1(9) . .
C34 C35 H35 122.0 . .
C30 C35 H35 122.0 . .
O12 C36 O4 125.4(9) . 3_676
O12 C36 C37 117.8(9) . .
O4 C36 C37 116.8(8) 3_676 .
C38 C37 C42 119.8(9) . .
C38 C37 C36 119.6(10) . .
C42 C37 C36 120.6(9) . .
C37 C38 C39 118.1(10) . .
C37 C38 H38 120.9 . .
C39 C38 H38 120.9 . .
C40 C39 C38 122.0(9) . .
C40 C39 H39 119.0 . .
C38 C39 H39 119.0 . .
C39 C40 C41 119.6(9) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C40 C41 C42 120.1(10) . .
C40 C41 H41 119.9 . .
C42 C41 H41 119.9 . .
C41 C42 C37 120.3(9) . .
C41 C42 H42 119.9 . .
C37 C42 H42 119.9 . .
O10 C43 C44 123.2(9) . .
O10 C43 C46 116.6(9) . .
C44 C43 C46 120.1(8) . .
C45 C44 C43 124.6(9) . .
C45 C44 H44 117.7 . .
C43 C44 H44 117.7 . .
O11 C45 C44 124.6(9) . .
O11 C45 C47 116.1(8) . .
C44 C45 C47 119.3(8) . .
C43 C46 H46A 109.5 . .
C43 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C43 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
O7 C48 C49 109.0(8) . .
O7 C48 H48A 109.9 . .
C49 C48 H48A 109.9 . .
O7 C48 H48B 109.9 . .
C49 C48 H48B 109.9 . .
H48A C48 H48B 108.3 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O5 1.960(6) .
V1 O3 1.991(6) .
V1 O1 1.995(5) 3_676
V1 O4 2.000(6) .
V1 O2 2.006(6) .
V1 O1 2.054(6) .
V1 V1 3.011(3) 3_676
V1 V2 3.088(2) .
V2 O8 1.863(6) .
V2 O6 1.891(6) .
V2 O7 1.944(6) .
V2 O1 2.010(6) 3_676
V2 O5 2.035(6) 3_676
V2 O3 2.041(6) .
V2 V3 3.116(2) 3_676
V3 O10 1.937(6) .
V3 O11 1.980(6) .
V3 O1 1.996(5) .
V3 O7 2.021(6) 3_676
V3 O12 2.024(6) .
V3 O9 2.026(6) .
V3 V2 3.116(2) 3_676
O1 V1 1.995(5) 3_676
O1 V2 2.010(6) 3_676
O2 C29 1.219(10) .
O9 C29 1.314(11) .
O3 C15 1.378(10) .
O4 C36 1.278(10) 3_676
O5 C1 1.385(9) .
O5 V2 2.035(6) 3_676
O6 C2 1.391(11) .
O7 C48 1.449(10) .
O7 V3 2.021(6) 3_676
O8 C16 1.366(10) .
O10 C43 1.267(10) .
O11 C45 1.283(10) .
O12 C36 1.251(10) .
C1 C2 1.357(13) 3_676
C1 C6 1.374(12) 3_676
C2 C1 1.357(13) 3_676
C2 C3 1.409(12) .
C3 C4 1.410(12) .
C3 C7 1.514(13) .
C4 C5 1.366(13) .
C4 H4 0.9500 .
C5 C6 1.417(12) .
C5 C11 1.577(13) .
C6 C1 1.374(12) 3_676
C6 H6 0.9500 .
C7 C9 1.521(11) .
C7 C8 1.536(12) .
C7 C10 1.548(11) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C14 1.474(11) .
C11 C12 1.530(12) .
C11 C13 1.531(12) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.361(12) .
C15 C16 1.415(13) .
C16 C17 1.390(13) .
C17 C18 1.417(12) .
C17 C21 1.528(13) .
C18 C19 1.401(13) .
C18 H18 0.9500 .
C19 C20 1.387(12) .
C19 C25 1.546(12) .
C20 H20 0.9500 .
C21 C22 1.473(11) .
C21 C24 1.545(12) .
C21 C23 1.559(11) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C28 1.478(11) .
C25 C26 1.516(12) .
C25 C27 1.541(12) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.542(12) .
C30 C31 1.354(12) .
C30 C35 1.415(12) .
C31 C32 1.394(11) .
C31 H31 0.9500 .
C32 C33 1.388(12) .
C32 H32 0.9500 .
C33 C34 1.320(11) .
C33 H33 0.9500 .
C34 C35 1.403(11) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 O4 1.278(10) 3_676
C36 C37 1.502(13) .
C37 C38 1.385(11) .
C37 C42 1.397(12) .
C38 C39 1.394(12) .
C38 H38 0.9500 .
C39 C40 1.363(11) .
C39 H39 0.9500 .
C40 C41 1.371(11) .
C40 H40 0.9500 .
C41 C42 1.379(12) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.405(12) .
C43 C46 1.483(12) .
C44 C45 1.399(12) .
C44 H44 0.9500 .
C45 C47 1.504(12) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.524(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O5 V1 V2 O8 -130.0(3) . .
O3 V1 V2 O8 59.8(3) . .
O1 V1 V2 O8 -129.0(3) 3_676 .
O4 V1 V2 O8 -31.8(2) . .
O2 V1 V2 O8 52.7(4) . .
O1 V1 V2 O8 154.9(2) . .
V1 V1 V2 O8 -177.4(2) 3_676 .
O5 V1 V2 O6 123.9(5) . .
O3 V1 V2 O6 -46.4(5) . .
O1 V1 V2 O6 124.8(5) 3_676 .
O4 V1 V2 O6 -138.0(5) . .
O2 V1 V2 O6 -53.5(6) . .
O1 V1 V2 O6 48.7(5) . .
V1 V1 V2 O6 76.4(5) 3_676 .
O5 V1 V2 O7 -38.1(3) . .
O3 V1 V2 O7 151.7(4) . .
O1 V1 V2 O7 -37.2(3) 3_676 .
O4 V1 V2 O7 60.0(3) . .
O2 V1 V2 O7 144.6(4) . .
O1 V1 V2 O7 -113.3(3) . .
V1 V1 V2 O7 -85.6(2) 3_676 .
O5 V1 V2 O1 -0.9(4) . 3_676
O3 V1 V2 O1 -171.1(4) . 3_676
O4 V1 V2 O1 97.2(3) . 3_676
O2 V1 V2 O1 -178.3(4) . 3_676
O1 V1 V2 O1 -76.1(3) . 3_676
V1 V1 V2 O1 -48.4(3) 3_676 3_676
O5 V1 V2 O5 75.8(3) . 3_676
O3 V1 V2 O5 -94.5(3) . 3_676
O1 V1 V2 O5 76.7(3) 3_676 3_676
O4 V1 V2 O5 173.9(2) . 3_676
O2 V1 V2 O5 -101.6(3) . 3_676
O1 V1 V2 O5 0.6(2) . 3_676
V1 V1 V2 O5 28.30(16) 3_676 3_676
O5 V1 V2 O3 170.2(4) . .
O1 V1 V2 O3 171.1(4) 3_676 .
O4 V1 V2 O3 -91.7(3) . .
O2 V1 V2 O3 -7.1(4) . .
O1 V1 V2 O3 95.0(3) . .
V1 V1 V2 O3 122.8(3) 3_676 .
O5 V1 V2 V3 -30.2(3) . 3_676
O3 V1 V2 V3 159.6(3) . 3_676
O1 V1 V2 V3 -29.3(3) 3_676 3_676
O4 V1 V2 V3 67.94(16) . 3_676
O2 V1 V2 V3 152.5(3) . 3_676
O1 V1 V2 V3 -105.37(15) . 3_676
V1 V1 V2 V3 -77.64(6) 3_676 3_676
O10 V3 O1 V1 -52.4(4) . 3_676
O11 V3 O1 V1 113(3) . 3_676
O7 V3 O1 V1 125.2(4) 3_676 3_676
O12 V3 O1 V1 38.0(4) . 3_676
O9 V3 O1 V1 -147.9(4) . 3_676
V2 V3 O1 V1 114.2(5) 3_676 3_676
O10 V3 O1 V2 -166.6(3) . 3_676
O11 V3 O1 V2 -2(3) . 3_676
O7 V3 O1 V2 11.0(2) 3_676 3_676
O12 V3 O1 V2 -76.2(3) . 3_676
O9 V3 O1 V2 97.9(3) . 3_676
O10 V3 O1 V1 80.4(3) . .
O11 V3 O1 V1 -115(3) . .
O7 V3 O1 V1 -102.0(3) 3_676 .
O12 V3 O1 V1 170.8(3) . .
O9 V3 O1 V1 -15.1(4) . .
V2 V3 O1 V1 -113.0(4) 3_676 .
O5 V1 O1 V1 -100.3(2) . 3_676
O3 V1 O1 V1 79.3(2) . 3_676
O1 V1 O1 V1 0.0 3_676 3_676
O4 V1 O1 V1 -48(2) . 3_676
O2 V1 O1 V1 176.1(2) . 3_676
V2 V1 O1 V1 38.61(18) . 3_676
O5 V1 O1 V3 115.4(3) . .
O3 V1 O1 V3 -65.0(3) . .
O1 V1 O1 V3 -144.3(4) 3_676 .
O4 V1 O1 V3 167.3(19) . .
O2 V1 O1 V3 31.8(4) . .
V1 V1 O1 V3 -144.3(4) 3_676 .
V2 V1 O1 V3 -105.7(3) . .
O5 V1 O1 V2 2.2(2) . 3_676
O3 V1 O1 V2 -178.3(2) . 3_676
O1 V1 O1 V2 102.4(3) 3_676 3_676
O4 V1 O1 V2 54(2) . 3_676
O2 V1 O1 V2 -81.4(2) . 3_676
V1 V1 O1 V2 102.4(3) 3_676 3_676
V2 V1 O1 V2 141.05(17) . 3_676
O5 V1 O2 C29 -100.3(9) . .
O3 V1 O2 C29 73.3(9) . .
O1 V1 O2 C29 61(5) 3_676 .
O4 V1 O2 C29 161.4(9) . .
O1 V1 O2 C29 -23.3(9) . .
V1 V1 O2 C29 -19.6(10) 3_676 .
V2 V1 O2 C29 78.0(9) . .
O10 V3 O9 C29 -122.1(8) . .
O11 V3 O9 C29 148.5(9) . .
O1 V3 O9 C29 -26.6(9) . .
O7 V3 O9 C29 48.5(9) 3_676 .
O12 V3 O9 C29 113.4(16) . .
V2 V3 O9 C29 12.7(9) 3_676 .
O5 V1 O3 C15 151(2) . .
O1 V1 O3 C15 -129.8(7) 3_676 .
O4 V1 O3 C15 -37.8(7) . .
O2 V1 O3 C15 51.1(7) . .
O1 V1 O3 C15 147.5(7) . .
V1 V1 O3 C15 -172.1(7) 3_676 .
V2 V1 O3 C15 -124.0(8) . .
O5 V1 O3 V2 -85(2) . .
O1 V1 O3 V2 -5.7(3) 3_676 .
O4 V1 O3 V2 86.2(3) . .
O2 V1 O3 V2 175.1(3) . .
O1 V1 O3 V2 -88.5(3) . .
V1 V1 O3 V2 -48.1(2) 3_676 .
O8 V2 O3 C15 11.2(5) . .
O6 V2 O3 C15 -69.1(6) . .
O7 V2 O3 C15 86.0(7) . .
O1 V2 O3 C15 137.4(5) 3_676 .
O5 V2 O3 C15 -145.6(5) 3_676 .
V1 V2 O3 C15 131.7(6) . .
V3 V2 O3 C15 111.5(5) 3_676 .
O8 V2 O3 V1 -120.4(3) . .
O6 V2 O3 V1 159.2(3) . .
O7 V2 O3 V1 -45.7(5) . .
O1 V2 O3 V1 5.7(3) 3_676 .
O5 V2 O3 V1 82.7(3) 3_676 .
V3 V2 O3 V1 -20.2(3) 3_676 .
O5 V1 O4 C36 98.5(8) . 3_676
O3 V1 O4 C36 -80.5(8) . 3_676
O1 V1 O4 C36 -0.5(8) 3_676 3_676
O2 V1 O4 C36 -176.7(8) . 3_676
O1 V1 O4 C36 48(2) . 3_676
V1 V1 O4 C36 4.2(9) 3_676 3_676
V2 V1 O4 C36 -39.9(8) . 3_676
O3 V1 O5 C1 -147(2) . .
O1 V1 O5 C1 135.1(7) 3_676 .
O4 V1 O5 C1 42.2(7) . .
O2 V1 O5 C1 -46.2(7) . .
O1 V1 O5 C1 -143.2(7) . .
V1 V1 O5 C1 176.4(7) 3_676 .
V2 V1 O5 C1 135.7(6) . .
O3 V1 O5 V2 -6(2) . 3_676
O1 V1 O5 V2 -83.9(3) 3_676 3_676
O4 V1 O5 V2 -176.8(2) . 3_676
O2 V1 O5 V2 94.8(3) . 3_676
O1 V1 O5 V2 -2.2(2) . 3_676
V1 V1 O5 V2 -42.6(2) 3_676 3_676
V2 V1 O5 V2 -83.3(3) . 3_676
O8 V2 O6 C2 -165.3(6) . .
O7 V2 O6 C2 106.7(6) . .
O1 V2 O6 C2 34.2(9) 3_676 .
O5 V2 O6 C2 -7.4(6) 3_676 .
O3 V2 O6 C2 -88.7(7) . .
V1 V2 O6 C2 -56.2(9) . .
V3 V2 O6 C2 90.5(6) 3_676 .
O8 V2 O7 C48 -38.2(6) . .
O6 V2 O7 C48 48.6(6) . .
O1 V2 O7 C48 -162.1(6) 3_676 .
O5 V2 O7 C48 129.2(6) 3_676 .
O3 V2 O7 C48 -110.3(7) . .
V1 V2 O7 C48 -138.9(6) . .
V3 V2 O7 C48 -150.8(8) 3_676 .
O8 V2 O7 V3 112.6(3) . 3_676
O6 V2 O7 V3 -160.6(3) . 3_676
O1 V2 O7 V3 -11.3(3) 3_676 3_676
O5 V2 O7 V3 -80.0(3) 3_676 3_676
O3 V2 O7 V3 40.5(6) . 3_676
V1 V2 O7 V3 11.9(3) . 3_676
O6 V2 O8 C16 109.6(6) . .
O7 V2 O8 C16 -155.4(6) . .
O1 V2 O8 C16 -82.3(6) 3_676 .
O5 V2 O8 C16 51.7(9) 3_676 .
O3 V2 O8 C16 -12.7(6) . .
V1 V2 O8 C16 -46.6(6) . .
V3 V2 O8 C16 -118.8(5) 3_676 .
O11 V3 O10 C43 -17.4(7) . .
O1 V3 O10 C43 161.3(7) . .
O7 V3 O10 C43 147.9(14) 3_676 .
O12 V3 O10 C43 69.7(7) . .
O9 V3 O10 C43 -102.8(7) . .
V2 V3 O10 C43 149.9(6) 3_676 .
O10 V3 O11 C45 11.3(7) . .
O1 V3 O11 C45 -154(3) . .
O7 V3 O11 C45 -166.1(7) 3_676 .
O12 V3 O11 C45 -79.0(7) . .
O9 V3 O11 C45 106.3(7) . .
V2 V3 O11 C45 -155.2(6) 3_676 .
O10 V3 O12 C36 77.3(8) . .
O11 V3 O12 C36 167.1(8) . .
O1 V3 O12 C36 -17.7(8) . .
O7 V3 O12 C36 -93.0(8) 3_676 .
O9 V3 O12 C36 -157.8(14) . .
V2 V3 O12 C36 -55.8(8) 3_676 .
V1 O5 C1 C2 144.9(7) . 3_676
V2 O5 C1 C2 6.6(9) 3_676 3_676
V1 O5 C1 C6 -35.2(12) . 3_676
V2 O5 C1 C6 -173.5(7) 3_676 3_676
V2 O6 C2 C1 6.0(11) . 3_676
V2 O6 C2 C3 -174.9(7) . .
C1 C2 C3 C4 -0.1(13) 3_676 .
O6 C2 C3 C4 -179.1(8) . .
C1 C2 C3 C7 178.6(9) 3_676 .
O6 C2 C3 C7 -0.4(14) . .
C2 C3 C4 C5 -1.6(15) . .
C7 C3 C4 C5 179.7(9) . .
C3 C4 C5 C6 1.7(15) . .
C3 C4 C5 C11 -179.0(9) . .
C4 C5 C6 C1 -0.1(13) . 3_676
C11 C5 C6 C1 -179.4(9) . 3_676
C2 C3 C7 C9 -58.1(12) . .
C4 C3 C7 C9 120.4(10) . .
C2 C3 C7 C8 63.7(11) . .
C4 C3 C7 C8 -117.8(10) . .
C2 C3 C7 C10 -177.7(8) . .
C4 C3 C7 C10 0.8(13) . .
C4 C5 C11 C14 -55.7(12) . .
C6 C5 C11 C14 123.6(9) . .
C4 C5 C11 C12 66.1(11) . .
C6 C5 C11 C12 -114.6(10) . .
C4 C5 C11 C13 -177.1(9) . .
C6 C5 C11 C13 2.2(12) . .
V1 O3 C15 C20 -67.0(11) . .
V2 O3 C15 C20 174.3(7) . .
V1 O3 C15 C16 110.3(8) . .
V2 O3 C15 C16 -8.4(9) . .
V2 O8 C16 C17 -169.1(7) . .
V2 O8 C16 C15 11.6(10) . .
C20 C15 C16 O8 176.4(8) . .
O3 C15 C16 O8 -1.1(11) . .
C20 C15 C16 C17 -3.0(14) . .
O3 C15 C16 C17 179.6(8) . .
O8 C16 C17 C18 -178.4(8) . .
C15 C16 C17 C18 0.8(13) . .
O8 C16 C17 C21 3.2(14) . .
C15 C16 C17 C21 -177.6(8) . .
C16 C17 C18 C19 2.6(14) . .
C21 C17 C18 C19 -179.0(9) . .
C17 C18 C19 C20 -3.9(14) . .
C17 C18 C19 C25 179.5(8) . .
O3 C15 C20 C19 178.8(8) . .
C16 C15 C20 C19 1.7(14) . .
C18 C19 C20 C15 1.6(14) . .
C25 C19 C20 C15 178.1(8) . .
C16 C17 C21 C22 -55.2(12) . .
C18 C17 C21 C22 126.5(9) . .
C16 C17 C21 C24 -177.4(8) . .
C18 C17 C21 C24 4.3(12) . .
C16 C17 C21 C23 66.6(11) . .
C18 C17 C21 C23 -111.6(9) . .
C20 C19 C25 C28 -109.6(10) . .
C18 C19 C25 C28 66.8(11) . .
C20 C19 C25 C26 14.7(13) . .
C18 C19 C25 C26 -168.9(8) . .
C20 C19 C25 C27 132.1(9) . .
C18 C19 C25 C27 -51.5(11) . .
V1 O2 C29 O9 -13.1(16) . .
V1 O2 C29 C30 167.4(6) . .
V3 O9 C29 O2 46.4(15) . .
V3 O9 C29 C30 -134.0(7) . .
O2 C29 C30 C31 172.1(9) . .
O9 C29 C30 C31 -7.5(15) . .
O2 C29 C30 C35 -10.6(15) . .
O9 C29 C30 C35 169.7(9) . .
C35 C30 C31 C32 0.8(16) . .
C29 C30 C31 C32 177.8(9) . .
C30 C31 C32 C33 -1.5(16) . .
C31 C32 C33 C34 1.0(16) . .
C32 C33 C34 C35 0.3(17) . .
C33 C34 C35 C30 -1.1(16) . .
C31 C30 C35 C34 0.5(16) . .
C29 C30 C35 C34 -176.7(9) . .
V3 O12 C36 O4 -7.5(14) . 3_676
V3 O12 C36 C37 174.2(5) . .
O12 C36 C37 C38 -167.9(8) . .
O4 C36 C37 C38 13.7(12) 3_676 .
O12 C36 C37 C42 11.9(12) . .
O4 C36 C37 C42 -166.5(8) 3_676 .
C42 C37 C38 C39 -1.5(13) . .
C36 C37 C38 C39 178.3(8) . .
C37 C38 C39 C40 0.7(13) . .
C38 C39 C40 C41 0.1(13) . .
C39 C40 C41 C42 -0.2(13) . .
C40 C41 C42 C37 -0.6(13) . .
C38 C37 C42 C41 1.5(13) . .
C36 C37 C42 C41 -178.3(8) . .
V3 O10 C43 C44 14.4(13) . .
V3 O10 C43 C46 -166.4(6) . .
O10 C43 C44 C45 0.4(15) . .
C46 C43 C44 C45 -178.7(9) . .
V3 O11 C45 C44 -2.8(13) . .
V3 O11 C45 C47 176.6(6) . .
C43 C44 C45 O11 -6.3(15) . .
C43 C44 C45 C47 174.4(9) . .
V2 O7 C48 C49 -134.6(6) . .
V3 O7 C48 C49 81.3(8) 3_676 .
