#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:15:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180496 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/65/7216576.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_7216576
loop_
_publ_author_name
'Sharma, Sanjeev'
'Ramanan, Arunachalam'
'Zavalij, Peter Y.'
'Whittingham, M. Stanley'
_publ_section_title
;
 The first example of a novel one-dimensional cyclic tetrameric
 metavanadate: [PPh4]2V4O11
;
_journal_issue                   100
_journal_name_full               CrystEngComm
_journal_page_first              601
_journal_paper_doi               10.1039/b209979a
_journal_volume                  4
_journal_year                    2002
_chemical_formula_moiety         '(C24 H20 P 1+)2, (V4 O11 2-)'
_chemical_formula_sum            'C48 H40 O11 P2 V4'
_chemical_formula_weight         1058.50
_chemical_name_systematic        'tetraphenylphosponium vanadium oxide'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 94.7500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   7.7127(4)
_cell_length_b                   24.2056(12)
_cell_length_c                   36.5848(18)
_cell_measurement_reflns_used    6493
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      46.083
_cell_measurement_theta_min      4.775
_cell_volume                     6806.6(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty,1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       '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  0.1195
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            50743
_diffrn_reflns_theta_full        24.11
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_min         1.01
_diffrn_standards_decay_%        -0.56
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3228
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.055
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         10809
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'1/[σ²(Fo²)+(0.0453P)²+4.9253P], P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1216
_reflns_number_gt                7267
_reflns_number_total             10809
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b209979a.txt
_cod_data_source_block           as
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7216576
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.09560(10) 0.48982(3) 0.31442(2) 0.0182(2) Uani 1 1 d .
V2 V 0.82703(10) 0.59775(3) 0.31412(2) 0.0175(2) Uani 1 1 d .
V3 V 0.51120(10) 0.51353(3) 0.34421(2) 0.0187(2) Uani 1 1 d .
V4 V 0.81656(11) 0.41054(4) 0.36273(3) 0.0240(2) Uani 1 1 d .
V5 V 0.19812(10) 0.46659(4) 0.99325(2) 0.0176(2) Uani 1 1 d .
V6 V 0.44764(11) 0.54139(4) 0.94326(2) 0.0254(2) Uani 1 1 d .
O1 O 1.3271(4) 0.48564(14) 0.31679(10) 0.0322(9) Uani 1 1 d .
O2 O 1.0278(4) 0.55563(14) 0.32354(10) 0.0292(9) Uani 1 1 d .
O3 O 1.0255(5) 0.47527(15) 0.27325(11) 0.0425(11) Uani 1 1 d .
O4 O 0.8331(4) 0.64438(14) 0.34586(9) 0.0232(8) Uani 1 1 d .
O5 O 0.8244(4) 0.62848(14) 0.27491(9) 0.0275(9) Uani 1 1 d .
O6 O 0.6323(4) 0.55336(13) 0.31604(9) 0.0235(8) Uani 1 1 d .
O7 O 0.4456(5) 0.55041(15) 0.37644(10) 0.0327(10) Uani 1 1 d .
O8 O 0.6364(4) 0.45992(15) 0.36270(11) 0.0348(10) Uani 1 1 d .
O9 O 0.7559(5) 0.35719(17) 0.33876(14) 0.0577(14) Uani 1 1 d .
O10 O 0.8712(5) 0.39178(19) 0.40409(12) 0.0545(13) Uani 1 1 d .
O11 O 1.0072(5) 0.44498(16) 0.34474(11) 0.0406(11) Uani 1 1 d .
O12 O 0.3451(4) 0.47696(14) 1.03097(9) 0.0257(9) Uani 1 1 d .
O13 O 0.1627(5) 0.40220(16) 0.98822(12) 0.0466(12) Uani 1 1 d .
O14 O 0.0000 0.5000 1.0000 0.0478(17) Uani 1 2 d S
O15 O 0.2791(4) 0.49125(16) 0.95399(9) 0.0295(9) Uani 1 1 d .
O16 O 0.3949(6) 0.60359(17) 0.95375(13) 0.0620(14) Uani 1 1 d .
O17 O 0.4667(5) 0.5381(2) 0.89980(10) 0.0552(14) Uani 1 1 d .
P1 P 0.31040(17) 0.65938(6) 0.49041(4) 0.0191(3) Uani 1 1 d .
P2 P 0.10010(16) 0.82864(5) 0.30888(4) 0.0158(3) Uani 1 1 d .
P3 P 0.42029(17) 0.35631(5) 0.85034(4) 0.0183(3) Uani 1 1 d .
C1 C 0.4944(6) 0.7179(2) 0.32214(14) 0.0212(12) Uani 1 1 d .
H1 H 0.6099 0.7153 0.3167 0.025 Uiso 1 1 calc R
C2 C -0.0717(6) 0.81410(19) 0.27401(13) 0.0170(11) Uani 1 1 d .
C3 C 0.3990(6) 0.7645(2) 0.31176(13) 0.0197(12) Uani 1 1 d .
H3 H 0.4487 0.7927 0.2989 0.024 Uiso 1 1 calc R
C4 C 0.4439(7) 0.9550(2) 0.30687(15) 0.0263(13) Uani 1 1 d .
H4 H 0.5064 0.9776 0.3238 0.032 Uiso 1 1 calc R
C5 C 0.3270(6) 0.91681(19) 0.31872(14) 0.0193(12) Uani 1 1 d .
H5 H 0.3078 0.9144 0.3434 0.023 Uiso 1 1 calc R
C6 C 0.1523(6) 0.7254(2) 0.33945(13) 0.0183(12) Uani 1 1 d .
H6 H 0.0383 0.7284 0.3457 0.022 Uiso 1 1 calc R
C7 C 0.2277(6) 0.76854(19) 0.32072(13) 0.0153(11) Uani 1 1 d .
C8 C -0.1670(6) 0.8686(2) 0.34767(15) 0.0238(13) Uani 1 1 d .
H8 H -0.2332 0.8699 0.3253 0.029 Uiso 1 1 calc R
C9 C -0.2383(7) 0.8857(2) 0.37908(16) 0.0322(14) Uani 1 1 d .
H9 H -0.3519 0.8988 0.3777 0.039 Uiso 1 1 calc R
C10 C -0.1410(6) 0.7611(2) 0.26895(13) 0.0179(12) Uani 1 1 d .
H10 H -0.0895 0.7315 0.2819 0.022 Uiso 1 1 calc R
C11 C 0.1006(6) 0.8473(2) 0.38378(14) 0.0222(12) Uani 1 1 d .
H11 H 0.2146 0.8344 0.3854 0.027 Uiso 1 1 calc R
C12 C 0.0272(7) 0.8644(2) 0.41504(14) 0.0247(13) Uani 1 1 d .
H12 H 0.0917 0.8632 0.4377 0.030 Uiso 1 1 calc R
C13 C 0.2379(6) 0.88192(19) 0.29296(13) 0.0165(11) Uani 1 1 d .
C14 C -0.2879(6) 0.8489(2) 0.22886(14) 0.0238(13) Uani 1 1 d .
H14 H -0.3349 0.8781 0.2147 0.029 Uiso 1 1 calc R
C15 C -0.3601(7) 0.7970(2) 0.22481(14) 0.0251(13) Uani 1 1 d .
H15 H -0.4584 0.7914 0.2088 0.030 Uiso 1 1 calc R
C16 C -0.1416(7) 0.8833(2) 0.41266(15) 0.0311(14) Uani 1 1 d .
H16 H -0.1911 0.8945 0.4338 0.037 Uiso 1 1 calc R
C17 C 0.4679(7) 0.9594(2) 0.26977(16) 0.0282(14) Uani 1 1 d .
H17 H 0.5457 0.9854 0.2619 0.034 Uiso 1 1 calc R
C18 C 0.3768(6) 0.9255(2) 0.24425(15) 0.0239(13) Uani 1 1 d .
H18 H 0.3921 0.9292 0.2194 0.029 Uiso 1 1 calc R
C19 C 0.2633(6) 0.8863(2) 0.25590(14) 0.0205(12) Uani 1 1 d .
H19 H 0.2040 0.8630 0.2390 0.025 Uiso 1 1 calc R
C20 C 0.4198(6) 0.6750(2) 0.34058(13) 0.0202(12) Uani 1 1 d .
H20 H 0.4856 0.6440 0.3475 0.024 Uiso 1 1 calc R
C21 C 0.2488(6) 0.6783(2) 0.34855(13) 0.0201(12) Uani 1 1 d .
H21 H 0.1979 0.6489 0.3601 0.024 Uiso 1 1 calc R
C22 C 0.0034(6) 0.84938(19) 0.34931(13) 0.0181(12) Uani 1 1 d .
C23 C -0.2847(6) 0.7525(2) 0.24495(14) 0.0224(12) Uani 1 1 d .
H23 H -0.3321 0.7173 0.2420 0.027 Uiso 1 1 calc R
C24 C -0.1463(6) 0.8581(2) 0.25379(14) 0.0212(12) Uani 1 1 d .
H24 H -0.1009 0.8935 0.2571 0.025 Uiso 1 1 calc R
C25 C 0.1851(6) 0.7086(2) 0.51388(14) 0.0202(12) Uani 1 1 d .
C26 C -0.1016(7) 0.5568(2) 0.47380(15) 0.0275(13) Uani 1 1 d .
H26 H -0.1901 0.5443 0.4875 0.033 Uiso 1 1 calc R
C27 C 0.1639(7) 0.5934(2) 0.43277(13) 0.0209(12) Uani 1 1 d .
H27 H 0.2537 0.6050 0.4191 0.025 Uiso 1 1 calc R
C28 C 0.7407(7) 0.6236(2) 0.55686(14) 0.0266(13) Uani 1 1 d .
H28 H 0.8443 0.6412 0.5647 0.032 Uiso 1 1 calc R
C29 C 0.7096(7) 0.5707(2) 0.56867(14) 0.0310(14) Uani 1 1 d .
H29 H 0.7920 0.5528 0.5845 0.037 Uiso 1 1 calc R
C30 C 0.5443(7) 0.7748(2) 0.43033(15) 0.0316(14) Uani 1 1 d .
H30 H 0.5387 0.8127 0.4263 0.038 Uiso 1 1 calc R
C31 C 0.0529(7) 0.7375(2) 0.49379(16) 0.0306(14) Uani 1 1 d .
H31 H 0.0321 0.7315 0.4687 0.037 Uiso 1 1 calc R
C32 C 0.6183(6) 0.6505(2) 0.53334(13) 0.0210(12) Uani 1 1 d .
H32 H 0.6393 0.6862 0.5253 0.025 Uiso 1 1 calc R
C33 C 0.0214(7) 0.5928(2) 0.48925(15) 0.0268(13) Uani 1 1 d .
H33 H 0.0162 0.6043 0.5134 0.032 Uiso 1 1 calc R
C34 C 0.5551(7) 0.5441(2) 0.55703(15) 0.0331(14) Uani 1 1 d .
H34 H 0.5348 0.5083 0.5649 0.040 Uiso 1 1 calc R
C35 C -0.0944(7) 0.5392(2) 0.43796(15) 0.0282(13) Uani 1 1 d .
H35 H -0.1782 0.5151 0.4275 0.034 Uiso 1 1 calc R
C36 C 0.1543(6) 0.6120(2) 0.46888(14) 0.0196(12) Uani 1 1 d .
C37 C 0.6726(7) 0.6869(2) 0.41910(14) 0.0293(14) Uani 1 1 d .
H37 H 0.7536 0.6661 0.4076 0.035 Uiso 1 1 calc R
C38 C 0.5616(6) 0.6613(2) 0.44152(13) 0.0239(13) Uani 1 1 d .
H38 H 0.5682 0.6234 0.4455 0.029 Uiso 1 1 calc R
C39 C 0.4311(7) 0.5707(2) 0.53370(14) 0.0254(13) Uani 1 1 d .
H39 H 0.3271 0.5531 0.5261 0.030 Uiso 1 1 calc R
C40 C 0.4386(6) 0.6934(2) 0.45825(14) 0.0221(12) Uani 1 1 d .
C41 C -0.0466(7) 0.7748(2) 0.51107(18) 0.0360(15) Uani 1 1 d .
H41 H -0.1324 0.7950 0.4976 0.043 Uiso 1 1 calc R
C42 C 0.0367(7) 0.5575(2) 0.41788(15) 0.0283(13) Uani 1 1 d .
H42 H 0.0404 0.5456 0.3938 0.034 Uiso 1 1 calc R
C43 C 0.4315(7) 0.7501(2) 0.45326(14) 0.0254(13) Uani 1 1 d .
H43 H 0.3526 0.7714 0.4651 0.030 Uiso 1 1 calc R
C44 C 0.2124(7) 0.7155(2) 0.55148(15) 0.0261(13) Uani 1 1 d .
H44 H 0.2988 0.6958 0.5651 0.031 Uiso 1 1 calc R
C45 C 0.6638(7) 0.7435(3) 0.41364(14) 0.0320(15) Uani 1 1 d .
H45 H 0.7394 0.7604 0.3986 0.038 Uiso 1 1 calc R
C46 C -0.0192(7) 0.7822(2) 0.54789(18) 0.0372(16) Uani 1 1 d .
H46 H -0.0870 0.8076 0.5594 0.045 Uiso 1 1 calc R
C47 C 0.1066(7) 0.7529(2) 0.56858(17) 0.0358(15) Uani 1 1 d .
H47 H 0.1214 0.7580 0.5938 0.043 Uiso 1 1 calc R
C48 C 0.4632(6) 0.6236(2) 0.52182(13) 0.0181(12) Uani 1 1 d .
C49 C 0.4367(6) 0.2456(2) 0.86981(14) 0.0222(12) Uani 1 1 d .
H49 H 0.5511 0.2532 0.8784 0.027 Uiso 1 1 calc R
C50 C 0.0849(7) 0.4826(2) 0.86367(15) 0.0261(13) Uani 1 1 d .
H50 H 0.0606 0.5071 0.8822 0.031 Uiso 1 1 calc R
C51 C 0.3278(6) 0.2888(2) 0.85564(13) 0.0171(12) Uani 1 1 d .
C52 C 0.1555(6) 0.2776(2) 0.84382(14) 0.0224(12) Uani 1 1 d .
H52 H 0.0823 0.3058 0.8348 0.027 Uiso 1 1 calc R
C53 C 0.5534(6) 0.3542(2) 0.81222(13) 0.0191(12) Uani 1 1 d .
C54 C 0.4877(7) 0.3572(2) 0.92528(14) 0.0260(13) Uani 1 1 d .
H54 H 0.3806 0.3395 0.9255 0.031 Uiso 1 1 calc R
C55 C 0.8072(7) 0.4083(2) 0.92427(15) 0.0322(14) Uani 1 1 d .
H55 H 0.9152 0.4253 0.9241 0.039 Uiso 1 1 calc R
C56 C 0.7742(6) 0.3073(2) 0.77998(14) 0.0256(13) Uani 1 1 d .
H56 H 0.8534 0.2786 0.7786 0.031 Uiso 1 1 calc R
C57 C -0.0093(7) 0.4849(2) 0.83007(16) 0.0285(14) Uani 1 1 d .
H57 H -0.0957 0.5115 0.8258 0.034 Uiso 1 1 calc R
C58 C 0.0934(7) 0.2240(2) 0.84564(13) 0.0214(12) Uani 1 1 d .
H58 H -0.0222 0.2164 0.8381 0.026 Uiso 1 1 calc R
C59 C 0.7437(7) 0.3943(2) 0.95724(15) 0.0261(13) Uani 1 1 d .
H59 H 0.8099 0.4016 0.9791 0.031 Uiso 1 1 calc R
C60 C 0.5821(7) 0.3696(2) 0.95793(15) 0.0278(13) Uani 1 1 d .
H60 H 0.5377 0.3614 0.9802 0.033 Uiso 1 1 calc R
C61 C 0.7561(7) 0.3471(2) 0.75263(14) 0.0245(13) Uani 1 1 d .
H61 H 0.8228 0.3448 0.7326 0.029 Uiso 1 1 calc R
C62 C 0.2032(7) 0.1820(2) 0.85860(14) 0.0241(13) Uani 1 1 d .
H62 H 0.1618 0.1460 0.8591 0.029 Uiso 1 1 calc R
C63 C 0.5401(6) 0.3937(2) 0.78441(14) 0.0221(12) Uani 1 1 d .
H63 H 0.4628 0.4230 0.7858 0.027 Uiso 1 1 calc R
C64 C 0.1533(6) 0.4088(2) 0.80820(14) 0.0220(12) Uani 1 1 d .
H64 H 0.1751 0.3840 0.7897 0.026 Uiso 1 1 calc R
C65 C 0.2516(6) 0.4068(2) 0.84219(13) 0.0168(11) Uani 1 1 d .
C66 C 0.6401(6) 0.3901(2) 0.75489(14) 0.0242(13) Uani 1 1 d .
H66 H 0.6291 0.4168 0.7365 0.029 Uiso 1 1 calc R
C67 C 0.3749(7) 0.1932(2) 0.87095(14) 0.0246(13) Uani 1 1 d .
H67 H 0.4474 0.1648 0.8800 0.030 Uiso 1 1 calc R
C68 C 0.6725(6) 0.3110(2) 0.80950(14) 0.0225(12) Uani 1 1 d .
H68 H 0.6837 0.2842 0.8278 0.027 Uiso 1 1 calc R
C69 C 0.5522(6) 0.3710(2) 0.89165(14) 0.0196(12) Uani 1 1 d .
C70 C 0.7120(7) 0.3973(2) 0.89156(14) 0.0246(13) Uani 1 1 d .
H70 H 0.7548 0.4073 0.8695 0.030 Uiso 1 1 calc R
C71 C 0.2167(6) 0.4434(2) 0.86999(14) 0.0209(12) Uani 1 1 d .
H71 H 0.2808 0.4418 0.8926 0.025 Uiso 1 1 calc R
C72 C 0.0234(6) 0.4481(2) 0.80251(15) 0.0260(13) Uani 1 1 d .
H72 H -0.0422 0.4498 0.7800 0.031 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 'Inter.Tables, C, tbl. 4.2.6.8 & 6.1.1.4'
H H 0.0000 0.0000 'Inter.Tables, C, tbl. 4.2.6.8 & 6.1.1.4'
O O 0.0106 0.0060 'Inter.Tables, C, tbl. 4.2.6.8 & 6.1.1.4'
P P 0.1023 0.0942 'Inter.Tables, C, tbl. 4.2.6.8 & 6.1.1.4'
V V 0.3005 0.5294 'Inter.Tables, C, tbl. 4.2.6.8 & 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
O3 V1 O2 107.64(19) . .
O3 V1 O11 110.2(2) . .
O2 V1 O11 108.33(18) . .
O3 V1 O1 107.0(2) . .
O2 V1 O1 111.27(17) . .
O11 V1 O1 112.27(17) . .
O5 V2 O4 108.29(18) . .
O5 V2 O6 110.51(17) . .
O4 V2 O6 110.66(16) . .
O5 V2 O2 111.46(17) . .
O4 V2 O2 105.95(17) . .
O6 V2 O2 109.87(15) . .
O7 V3 O8 109.48(19) . .
O7 V3 O6 110.29(18) . .
O8 V3 O6 109.84(16) . .
O7 V3 O1 109.75(18) . 1_455
O8 V3 O1 109.09(18) . 1_455
O6 V3 O1 108.37(17) . 1_455
O10 V4 O9 109.2(3) . .
O10 V4 O8 109.0(2) . .
O9 V4 O8 109.70(19) . .
O10 V4 O11 107.9(2) . .
O9 V4 O11 111.7(2) . .
O8 V4 O11 109.23(16) . .
O13 V5 O15 108.3(2) . .
O13 V5 O12 109.23(19) . .
O15 V5 O12 110.88(17) . .
O13 V5 O14 108.85(16) . .
O15 V5 O14 109.66(13) . .
O12 V5 O14 109.86(12) . .
O17 V6 O16 109.1(3) . .
O17 V6 O12 110.3(2) . 3_667
O16 V6 O12 109.16(18) . 3_667
O17 V6 O15 107.52(18) . .
O16 V6 O15 111.6(2) . .
O12 V6 O15 109.23(16) 3_667 .
V1 O1 V3 138.2(2) . 1_655
V1 O2 V2 137.2(2) . .
V3 O6 V2 145.2(2) . .
V3 O8 V4 153.1(2) . .
V1 O11 V4 150.9(2) . .
V5 O12 V6 149.0(2) . 3_667
V5 O14 V5 180.000(1) . 3_567
V5 O15 V6 135.8(2) . .
C36 P1 C25 105.4(2) . .
C36 P1 C48 110.7(2) . .
C25 P1 C48 111.3(2) . .
C36 P1 C40 113.0(2) . .
C25 P1 C40 110.8(2) . .
C48 P1 C40 105.8(2) . .
C22 P2 C7 106.7(2) . .
C22 P2 C13 111.5(2) . .
C7 P2 C13 109.5(2) . .
C22 P2 C2 108.0(2) . .
C7 P2 C2 111.8(2) . .
C13 P2 C2 109.3(2) . .
C69 P3 C65 111.1(2) . .
C69 P3 C51 107.0(2) . .
C65 P3 C51 110.4(2) . .
C69 P3 C53 109.9(2) . .
C65 P3 C53 110.1(2) . .
C51 P3 C53 108.3(2) . .
C3 C1 C20 120.7(5) . .
C24 C2 C10 119.6(5) . .
C24 C2 P2 118.4(4) . .
C10 C2 P2 121.7(4) . .
C1 C3 C7 119.2(5) . .
C5 C4 C17 120.0(5) . .
C4 C5 C13 119.1(5) . .
C21 C6 C7 119.6(4) . .
C3 C7 C6 120.2(4) . .
C3 C7 P2 121.0(4) . .
C6 C7 P2 118.8(4) . .
C9 C8 C22 120.3(5) . .
C8 C9 C16 120.3(5) . .
C23 C10 C2 120.3(5) . .
C12 C11 C22 120.3(5) . .
C16 C12 C11 119.9(5) . .
C19 C13 C5 120.6(5) . .
C19 C13 P2 120.4(4) . .
C5 C13 P2 118.9(4) . .
C24 C14 C15 120.5(5) . .
C14 C15 C23 119.8(5) . .
C12 C16 C9 120.5(5) . .
C4 C17 C18 120.7(5) . .
C19 C18 C17 119.7(5) . .
C18 C19 C13 119.9(5) . .
C21 C20 C1 120.2(5) . .
C20 C21 C6 120.1(5) . .
C8 C22 C11 118.7(5) . .
C8 C22 P2 121.1(4) . .
C11 C22 P2 120.2(4) . .
C10 C23 C15 119.8(5) . .
C14 C24 C2 119.8(5) . .
C44 C25 C31 120.5(5) . .
C44 C25 P1 120.8(4) . .
C31 C25 P1 118.7(4) . .
C33 C26 C35 120.2(5) . .
C42 C27 C36 118.7(5) . .
C29 C28 C32 120.3(5) . .
C28 C29 C34 120.1(5) . .
C45 C30 C43 120.4(5) . .
C41 C31 C25 120.0(5) . .
C28 C32 C48 119.3(5) . .
C26 C33 C36 120.3(5) . .
C29 C34 C39 120.2(5) . .
C42 C35 C26 119.8(5) . .
C33 C36 C27 119.6(5) . .
C33 C36 P1 118.3(4) . .
C27 C36 P1 122.1(4) . .
C38 C37 C45 120.3(5) . .
C37 C38 C40 119.0(5) . .
C48 C39 C34 119.5(5) . .
C43 C40 C38 120.7(5) . .
C43 C40 P1 121.5(4) . .
C38 C40 P1 117.3(4) . .
C46 C41 C31 119.7(6) . .
C35 C42 C27 121.4(5) . .
C40 C43 C30 119.0(5) . .
C25 C44 C47 118.4(5) . .
C30 C45 C37 120.5(5) . .
C41 C46 C47 121.6(5) . .
C46 C47 C44 119.8(6) . .
C39 C48 C32 120.6(5) . .
C39 C48 P1 121.5(4) . .
C32 C48 P1 117.9(4) . .
C67 C49 C51 120.2(5) . .
C57 C50 C71 120.0(5) . .
C52 C51 C49 119.6(5) . .
C52 C51 P3 121.4(4) . .
C49 C51 P3 118.9(4) . .
C58 C52 C51 119.6(5) . .
C63 C53 C68 118.0(5) . .
C63 C53 P3 122.3(4) . .
C68 C53 P3 119.7(4) . .
C60 C54 C69 120.4(5) . .
C70 C55 C59 120.7(5) . .
C61 C56 C68 119.2(5) . .
C50 C57 C72 120.6(5) . .
C62 C58 C52 120.0(5) . .
C55 C59 C60 120.4(5) . .
C54 C60 C59 119.3(5) . .
C66 C61 C56 120.5(5) . .
C58 C62 C67 120.6(5) . .
C66 C63 C53 121.1(5) . .
C72 C64 C65 119.2(5) . .
C71 C65 C64 120.2(5) . .
C71 C65 P3 119.6(4) . .
C64 C65 P3 120.1(4) . .
C63 C66 C61 120.1(5) . .
C49 C67 C62 119.9(5) . .
C56 C68 C53 121.2(5) . .
C70 C69 C54 119.4(5) . .
C70 C69 P3 122.2(4) . .
C54 C69 P3 118.3(4) . .
C55 C70 C69 119.8(5) . .
C65 C71 C50 119.6(5) . .
C57 C72 C64 120.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.597(4) . yes
V1 O2 1.718(3) . yes
V1 O11 1.732(4) . yes
V1 O1 1.783(3) . yes
V2 O5 1.614(3) . yes
V2 O4 1.617(3) . yes
V2 O6 1.853(3) . yes
V2 O2 1.862(3) . yes
V3 O7 1.595(4) . yes
V3 O8 1.722(3) . yes
V3 O6 1.739(3) . yes
V3 O1 1.801(4) 1_455 yes
V4 O10 1.602(4) . yes
V4 O9 1.609(4) . yes
V4 O8 1.833(3) . yes
V4 O11 1.857(4) . yes
V5 O13 1.590(4) . yes
V5 O15 1.720(3) . yes
V5 O12 1.730(3) . yes
V5 O14 1.7642(8) . yes
V6 O17 1.611(4) . yes
V6 O16 1.614(4) . yes
V6 O12 1.842(3) 3_667 yes
V6 O15 1.844(3) . yes
P1 C36 1.796(5) . ?
P1 C25 1.796(5) . ?
P1 C48 1.799(5) . ?
P1 C40 1.798(5) . ?
P2 C22 1.783(5) . ?
P2 C7 1.789(5) . ?
P2 C13 1.799(5) . ?
P2 C2 1.796(5) . ?
P3 C69 1.787(5) . ?
P3 C65 1.792(5) . ?
P3 C51 1.799(5) . ?
P3 C53 1.799(5) . ?
C1 C3 1.382(7) . ?
C1 C20 1.389(7) . ?
C2 C24 1.394(7) . ?
C2 C10 1.395(6) . ?
C3 C7 1.391(6) . ?
C4 C5 1.385(7) . ?
C4 C17 1.389(7) . ?
C5 C13 1.402(7) . ?
C6 C21 1.387(6) . ?
C6 C7 1.401(7) . ?
C8 C9 1.378(7) . ?
C8 C22 1.391(7) . ?
C9 C16 1.385(7) . ?
C10 C23 1.372(7) . ?
C11 C12 1.381(7) . ?
C11 C22 1.414(7) . ?
C12 C16 1.375(7) . ?
C13 C19 1.390(7) . ?
C14 C24 1.382(7) . ?
C14 C15 1.379(7) . ?
C15 C23 1.402(7) . ?
C17 C18 1.390(7) . ?
C18 C19 1.382(7) . ?
C20 C21 1.377(7) . ?
C25 C44 1.384(7) . ?
C25 C31 1.395(7) . ?
C26 C33 1.374(7) . ?
C26 C35 1.384(7) . ?
C27 C42 1.388(7) . ?
C27 C36 1.403(7) . ?
C28 C29 1.378(7) . ?
C28 C32 1.387(7) . ?
C29 C34 1.390(8) . ?
C30 C45 1.375(8) . ?
C30 C43 1.392(7) . ?
C31 C41 1.374(7) . ?
C32 C48 1.396(7) . ?
C33 C36 1.396(7) . ?
C34 C39 1.387(7) . ?
C35 C42 1.371(7) . ?
C37 C38 1.380(7) . ?
C37 C45 1.385(8) . ?
C38 C40 1.405(7) . ?
C39 C48 1.381(7) . ?
C40 C43 1.385(7) . ?
C41 C46 1.358(8) . ?
C44 C47 1.401(7) . ?
C46 C47 1.376(8) . ?
C49 C67 1.358(7) . ?
C49 C51 1.412(7) . ?
C50 C57 1.376(7) . ?
C50 C71 1.395(7) . ?
C51 C52 1.390(7) . ?
C52 C58 1.385(7) . ?
C53 C63 1.395(7) . ?
C53 C68 1.402(7) . ?
C54 C60 1.379(7) . ?
C54 C69 1.405(7) . ?
C55 C70 1.377(7) . ?
C55 C59 1.381(7) . ?
C56 C61 1.388(7) . ?
C56 C68 1.389(7) . ?
C57 C72 1.384(7) . ?
C58 C62 1.382(7) . ?
C59 C60 1.386(7) . ?
C61 C66 1.380(7) . ?
C62 C67 1.390(7) . ?
C63 C66 1.380(7) . ?
C64 C72 1.386(7) . ?
C64 C65 1.402(7) . ?
C65 C71 1.392(7) . ?
C69 C70 1.387(7) . ?
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_2
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O11 V1 O2 V2 -78.0(3) . . . yes
O6 V2 O2 V1 35.7(4) . . . yes
O2 V2 O6 V3 66.6(4) . . . yes
O8 V3 O6 V2 -61.4(4) . . . yes
O6 V3 O8 V4 -25.0(6) . . . yes
O11 V4 O8 V3 37.9(6) . . . yes
O8 V4 O11 V1 -38.8(6) . . . yes
O2 V1 O11 V4 65.7(6) . . . yes
O12 V6 O15 V5 53.9(3) 3_667 . . yes
O12 V5 O15 V6 -20.9(4) . . . yes
O15 V5 O12 V6 -71.3(4) . . 3_667 yes
O15 V6 O12 V5 98.3(4) 3_667 3_667 . yes
O3 V1 O1 V3 155.5(3) . . 1_655 ?
O2 V1 O1 V3 38.2(4) . . 1_655 ?
O11 V1 O1 V3 -83.4(4) . . 1_655 ?
O3 V1 O2 V2 41.2(4) . . . ?
O1 V1 O2 V2 158.2(3) . . . ?
O5 V2 O2 V1 -87.1(3) . . . ?
O4 V2 O2 V1 155.3(3) . . . ?
O7 V3 O6 V2 59.3(4) . . . ?
O1 V3 O6 V2 179.5(3) 1_455 . . ?
O5 V2 O6 V3 -170.0(3) . . . ?
O4 V2 O6 V3 -50.0(4) . . . ?
O7 V3 O8 V4 -146.3(5) . . . ?
O1 V3 O8 V4 93.6(5) 1_455 . . ?
O10 V4 O8 V3 155.6(5) . . . ?
O9 V4 O8 V3 -84.9(6) . . . ?
O3 V1 O11 V4 -51.8(6) . . . ?
O1 V1 O11 V4 -171.0(5) . . . ?
O10 V4 O11 V1 -157.2(5) . . . ?
O9 V4 O11 V1 82.7(6) . . . ?
O13 V5 O15 V6 -140.7(3) . . . ?
O14 V5 O15 V6 100.6(3) . . . ?
O17 V6 O15 V5 173.6(3) . . . ?
O16 V6 O15 V5 -66.9(4) . . . ?
O13 V5 O12 V6 47.9(5) . . 3_667 ?
O14 V5 O12 V6 167.3(4) . . 3_667 ?
C22 P2 C2 C24 82.8(4) . . . ?
C7 P2 C2 C24 -160.0(4) . . . ?
C13 P2 C2 C24 -38.7(4) . . . ?
C22 P2 C2 C10 -91.7(4) . . . ?
C7 P2 C2 C10 25.5(5) . . . ?
C13 P2 C2 C10 146.9(4) . . . ?
C20 C1 C3 C7 1.4(7) . . . ?
C17 C4 C5 C13 1.9(7) . . . ?
C1 C3 C7 C6 -1.2(7) . . . ?
C1 C3 C7 P2 178.5(4) . . . ?
C21 C6 C7 C3 -0.9(7) . . . ?
C21 C6 C7 P2 179.4(4) . . . ?
C22 P2 C7 C3 -130.9(4) . . . ?
C13 P2 C7 C3 -10.2(5) . . . ?
C2 P2 C7 C3 111.1(4) . . . ?
C22 P2 C7 C6 48.7(4) . . . ?
C13 P2 C7 C6 169.5(4) . . . ?
C2 P2 C7 C6 -69.2(4) . . . ?
C22 C8 C9 C16 -0.7(8) . . . ?
C24 C2 C10 C23 -1.8(7) . . . ?
P2 C2 C10 C23 172.6(4) . . . ?
C22 C11 C12 C16 0.3(8) . . . ?
C4 C5 C13 C19 -1.5(7) . . . ?
C4 C5 C13 P2 174.9(4) . . . ?
C22 P2 C13 C19 -151.4(4) . . . ?
C7 P2 C13 C19 90.8(4) . . . ?
C2 P2 C13 C19 -32.0(4) . . . ?
C22 P2 C13 C5 32.2(4) . . . ?
C7 P2 C13 C5 -85.6(4) . . . ?
C2 P2 C13 C5 151.6(4) . . . ?
C24 C14 C15 C23 -2.8(7) . . . ?
C11 C12 C16 C9 -0.5(8) . . . ?
C8 C9 C16 C12 0.7(9) . . . ?
C5 C4 C17 C18 -0.7(8) . . . ?
C4 C17 C18 C19 -1.1(7) . . . ?
C17 C18 C19 C13 1.5(7) . . . ?
C5 C13 C19 C18 -0.2(7) . . . ?
P2 C13 C19 C18 -176.5(4) . . . ?
C3 C1 C20 C21 0.4(7) . . . ?
C1 C20 C21 C6 -2.5(7) . . . ?
C7 C6 C21 C20 2.7(7) . . . ?
C9 C8 C22 C11 0.5(7) . . . ?
C9 C8 C22 P2 -178.5(4) . . . ?
C12 C11 C22 C8 -0.3(7) . . . ?
C12 C11 C22 P2 178.7(4) . . . ?
C7 P2 C22 C8 -140.5(4) . . . ?
C13 P2 C22 C8 100.0(4) . . . ?
C2 P2 C22 C8 -20.1(5) . . . ?
C7 P2 C22 C11 40.5(5) . . . ?
C13 P2 C22 C11 -79.0(4) . . . ?
C2 P2 C22 C11 160.9(4) . . . ?
C2 C10 C23 C15 1.4(7) . . . ?
C14 C15 C23 C10 0.9(7) . . . ?
C15 C14 C24 C2 2.4(7) . . . ?
C10 C2 C24 C14 -0.1(7) . . . ?
P2 C2 C24 C14 -174.7(4) . . . ?
C36 P1 C25 C44 120.3(4) . . . ?
C48 P1 C25 C44 0.3(5) . . . ?
C40 P1 C25 C44 -117.1(4) . . . ?
C36 P1 C25 C31 -56.1(5) . . . ?
C48 P1 C25 C31 -176.1(4) . . . ?
C40 P1 C25 C31 66.4(5) . . . ?
C32 C28 C29 C34 0.0(8) . . . ?
C44 C25 C31 C41 2.7(8) . . . ?
P1 C25 C31 C41 179.1(4) . . . ?
C29 C28 C32 C48 0.1(7) . . . ?
C35 C26 C33 C36 0.3(8) . . . ?
C28 C29 C34 C39 -0.5(8) . . . ?
C33 C26 C35 C42 0.3(8) . . . ?
C26 C33 C36 C27 -1.5(8) . . . ?
C26 C33 C36 P1 179.5(4) . . . ?
C42 C27 C36 C33 2.1(7) . . . ?
C42 C27 C36 P1 -179.0(4) . . . ?
C25 P1 C36 C33 -44.4(5) . . . ?
C48 P1 C36 C33 76.1(4) . . . ?
C40 P1 C36 C33 -165.5(4) . . . ?
C25 P1 C36 C27 136.7(4) . . . ?
C48 P1 C36 C27 -102.9(4) . . . ?
C40 P1 C36 C27 15.5(5) . . . ?
C45 C37 C38 C40 0.8(8) . . . ?
C29 C34 C39 C48 0.7(8) . . . ?
C37 C38 C40 C43 -1.8(8) . . . ?
C37 C38 C40 P1 -174.5(4) . . . ?
C36 P1 C40 C43 116.7(4) . . . ?
C25 P1 C40 C43 -1.3(5) . . . ?
C48 P1 C40 C43 -122.1(4) . . . ?
C36 P1 C40 C38 -70.7(4) . . . ?
C25 P1 C40 C38 171.3(4) . . . ?
C48 P1 C40 C38 50.6(5) . . . ?
C25 C31 C41 C46 -2.0(8) . . . ?
C26 C35 C42 C27 0.2(8) . . . ?
C36 C27 C42 C35 -1.4(8) . . . ?
C38 C40 C43 C30 2.2(8) . . . ?
P1 C40 C43 C30 174.6(4) . . . ?
C45 C30 C43 C40 -1.6(8) . . . ?
C31 C25 C44 C47 -1.3(8) . . . ?
P1 C25 C44 C47 -177.7(4) . . . ?
C43 C30 C45 C37 0.7(8) . . . ?
C38 C37 C45 C30 -0.3(8) . . . ?
C31 C41 C46 C47 -0.1(9) . . . ?
C41 C46 C47 C44 1.4(9) . . . ?
C25 C44 C47 C46 -0.7(8) . . . ?
C34 C39 C48 C32 -0.6(7) . . . ?
C34 C39 C48 P1 178.0(4) . . . ?
C28 C32 C48 C39 0.1(7) . . . ?
C28 C32 C48 P1 -178.5(4) . . . ?
C36 P1 C48 C39 -15.5(5) . . . ?
C25 P1 C48 C39 101.4(4) . . . ?
C40 P1 C48 C39 -138.2(4) . . . ?
C36 P1 C48 C32 163.1(4) . . . ?
C25 P1 C48 C32 -80.1(4) . . . ?
C40 P1 C48 C32 40.4(4) . . . ?
C67 C49 C51 C52 1.8(7) . . . ?
C67 C49 C51 P3 -173.8(4) . . . ?
C69 P3 C51 C52 138.6(4) . . . ?
C65 P3 C51 C52 17.7(5) . . . ?
C53 P3 C51 C52 -102.9(4) . . . ?
C69 P3 C51 C49 -45.8(4) . . . ?
C65 P3 C51 C49 -166.8(4) . . . ?
C53 P3 C51 C49 72.6(4) . . . ?
C49 C51 C52 C58 -0.9(7) . . . ?
P3 C51 C52 C58 174.7(4) . . . ?
C69 P3 C53 C63 -112.2(4) . . . ?
C65 P3 C53 C63 10.4(5) . . . ?
C51 P3 C53 C63 131.2(4) . . . ?
C69 P3 C53 C68 69.2(4) . . . ?
C65 P3 C53 C68 -168.2(4) . . . ?
C51 P3 C53 C68 -47.4(5) . . . ?
C71 C50 C57 C72 1.1(8) . . . ?
C51 C52 C58 C62 -1.0(7) . . . ?
C70 C55 C59 C60 -0.8(8) . . . ?
C69 C54 C60 C59 -1.9(8) . . . ?
C55 C59 C60 C54 2.3(8) . . . ?
C68 C56 C61 C66 0.7(8) . . . ?
C52 C58 C62 C67 1.9(7) . . . ?
C68 C53 C63 C66 0.6(7) . . . ?
P3 C53 C63 C66 -178.0(4) . . . ?
C72 C64 C65 C71 1.1(7) . . . ?
C72 C64 C65 P3 179.9(4) . . . ?
C69 P3 C65 C71 -12.6(5) . . . ?
C51 P3 C65 C71 106.0(4) . . . ?
C53 P3 C65 C71 -134.5(4) . . . ?
C69 P3 C65 C64 168.6(4) . . . ?
C51 P3 C65 C64 -72.9(4) . . . ?
C53 P3 C65 C64 46.6(4) . . . ?
C53 C63 C66 C61 -0.4(8) . . . ?
C56 C61 C66 C63 -0.3(8) . . . ?
C51 C49 C67 C62 -0.9(8) . . . ?
C58 C62 C67 C49 -1.0(8) . . . ?
C61 C56 C68 C53 -0.4(7) . . . ?
C63 C53 C68 C56 -0.2(7) . . . ?
P3 C53 C68 C56 178.4(4) . . . ?
C60 C54 C69 C70 0.1(8) . . . ?
C60 C54 C69 P3 -177.7(4) . . . ?
C65 P3 C69 C70 -99.4(5) . . . ?
C51 P3 C69 C70 140.0(4) . . . ?
C53 P3 C69 C70 22.6(5) . . . ?
C65 P3 C69 C54 78.3(4) . . . ?
C51 P3 C69 C54 -42.3(5) . . . ?
C53 P3 C69 C54 -159.7(4) . . . ?
C59 C55 C70 C69 -1.1(8) . . . ?
C54 C69 C70 C55 1.4(8) . . . ?
P3 C69 C70 C55 179.1(4) . . . ?
C64 C65 C71 C50 -0.8(7) . . . ?
P3 C65 C71 C50 -179.7(4) . . . ?
C57 C50 C71 C65 -0.2(7) . . . ?
C50 C57 C72 C64 -0.9(8) . . . ?
C65 C64 C72 C57 -0.2(7) . . . ?
