#------------------------------------------------------------------------------
#$Date: 2020-10-06 12:25:24 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257624 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240578.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_7240578
loop_
_publ_author_name
'Li, Chifeng'
'Mizuno, Noritaka'
'Murata, Kei'
'Ishii, Kazuyuki'
'Suenobu, Tomoyoshi'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Selectivity switch in the aerobic oxygenation of sulfides photocatalysed
 by visible-light-responsive decavanadate
;
_journal_issue                   12
_journal_name_full               'Green Chemistry'
_journal_page_first              3896
_journal_page_last               3905
_journal_paper_doi               10.1039/D0GC01500H
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C96 H80 O28 P4 V10'
_chemical_formula_weight         2314.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-27 deposited with the CCDC.	2020-05-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.411(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.2892(4)
_cell_length_b                   20.1324(4)
_cell_length_c                   18.9867(5)
_cell_measurement_reflns_used    23590
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.2550
_cell_measurement_theta_min      2.0800
_cell_volume                     4587.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            42677
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.086
_diffrn_reflns_theta_min         2.641
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         13400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²+384.7232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1285
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9931
_reflns_number_total             13400
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0gc01500h2.cif
_cod_data_source_block           TPPV10_MeCNMEK
_cod_depositor_comments
;Adding full bibliography for 7240578.cif.

 Adding full bibliography for 7240578.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240578
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.28008(6) 0.46366(3) 0.55392(4) 0.01546(14) Uani 1 1 d . . . . .
C11 C 0.2497(2) 0.44216(13) 0.46031(14) 0.0176(5) Uani 1 1 d . . . . .
C12 C 0.1609(3) 0.47403(15) 0.41566(16) 0.0268(6) Uani 1 1 d . . . . .
H12 H 0.1206 0.5060 0.4345 0.032 Uiso 1 1 calc R U . . .
C13 C 0.1322(3) 0.45826(17) 0.34322(17) 0.0338(7) Uani 1 1 d . . . . .
H13 H 0.0726 0.4796 0.3133 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1919(3) 0.41103(17) 0.31547(17) 0.0332(8) Uani 1 1 d . . . . .
H14 H 0.1722 0.4003 0.2667 0.040 Uiso 1 1 calc R U . . .
C15 C 0.2801(3) 0.37969(16) 0.35896(17) 0.0316(7) Uani 1 1 d . . . . .
H15 H 0.3201 0.3478 0.3397 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3104(3) 0.39529(14) 0.43208(16) 0.0234(6) Uani 1 1 d . . . . .
H16 H 0.3708 0.3743 0.4616 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4155(2) 0.43606(13) 0.59824(14) 0.0173(5) Uani 1 1 d . . . . .
C22 C 0.5001(2) 0.48046(13) 0.62726(15) 0.0222(6) Uani 1 1 d . . . . .
H22 H 0.4876 0.5260 0.6235 0.027 Uiso 1 1 calc R U . . .
C23 C 0.6027(3) 0.45606(15) 0.66159(16) 0.0264(6) Uani 1 1 d . . . . .
H23 H 0.6592 0.4854 0.6820 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6222(3) 0.38863(15) 0.66588(16) 0.0263(6) Uani 1 1 d . . . . .
H24 H 0.6920 0.3728 0.6885 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5385(2) 0.34438(14) 0.63681(16) 0.0250(6) Uani 1 1 d . . . . .
H25 H 0.5523 0.2989 0.6393 0.030 Uiso 1 1 calc R U . . .
C26 C 0.4348(2) 0.36782(13) 0.60428(15) 0.0219(6) Uani 1 1 d . . . . .
H26 H 0.3775 0.3382 0.5863 0.026 Uiso 1 1 calc R U . . .
C31 C 0.1804(2) 0.42669(13) 0.59830(16) 0.0208(6) Uani 1 1 d . . . . .
C32 C 0.2001(3) 0.43040(15) 0.67303(17) 0.0306(7) Uani 1 1 d . . . . .
H32 H 0.2662 0.4486 0.6990 0.037 Uiso 1 1 calc R U . . .
C33 C 0.1208(3) 0.40685(18) 0.7086(2) 0.0430(10) Uani 1 1 d . . . . .
H33 H 0.1333 0.4095 0.7586 0.052 Uiso 1 1 calc R U . . .
C34 C 0.0235(3) 0.37954(17) 0.6702(2) 0.0450(10) Uani 1 1 d . . . . .
H34 H -0.0305 0.3650 0.6943 0.054 Uiso 1 1 calc R U . . .
C35 C 0.0054(3) 0.37360(16) 0.5964(2) 0.0388(9) Uani 1 1 d . . . . .
H35 H -0.0594 0.3535 0.5711 0.047 Uiso 1 1 calc R U . . .
C36 C 0.0831(3) 0.39734(14) 0.55924(18) 0.0279(7) Uani 1 1 d . . . . .
H36 H 0.0706 0.3938 0.5093 0.033 Uiso 1 1 calc R U . . .
P2 P 1.08312(6) 0.16207(3) 0.64270(4) 0.01577(14) Uani 1 1 d . . . . .
C41 C 0.2726(2) 0.55215(12) 0.55979(14) 0.0170(5) Uani 1 1 d . . . . .
C42 C 0.3337(2) 0.59081(14) 0.52080(15) 0.0229(6) Uani 1 1 d . . . . .
H42 H 0.3739 0.5705 0.4905 0.028 Uiso 1 1 calc R U . . .
C43 C 0.3344(3) 0.65872(14) 0.52722(16) 0.0256(6) Uani 1 1 d . . . . .
H43 H 0.3760 0.6844 0.5019 0.031 Uiso 1 1 calc R U . . .
C44 C 0.2731(3) 0.68902(13) 0.57153(16) 0.0256(6) Uani 1 1 d . . . . .
H44 H 0.2737 0.7350 0.5759 0.031 Uiso 1 1 calc R U . . .
C45 C 0.2113(3) 0.65131(14) 0.60923(16) 0.0252(6) Uani 1 1 d . . . . .
H45 H 0.1695 0.6720 0.6383 0.030 Uiso 1 1 calc R U . . .
C46 C 0.2111(2) 0.58238(13) 0.60395(15) 0.0208(6) Uani 1 1 d . . . . .
H46 H 0.1700 0.5569 0.6298 0.025 Uiso 1 1 calc R U . . .
C51 C 0.9896(2) 0.20372(12) 0.68853(14) 0.0171(5) Uani 1 1 d . . . . .
C52 C 1.0249(2) 0.22546(14) 0.75943(15) 0.0211(6) Uani 1 1 d . . . . .
H52 H 1.0988 0.2195 0.7831 0.025 Uiso 1 1 calc R U . . .
C53 C 0.9516(3) 0.25561(14) 0.79463(16) 0.0246(6) Uani 1 1 d . . . . .
H53 H 0.9762 0.2705 0.8417 0.030 Uiso 1 1 calc R U . . .
C54 C 0.8413(2) 0.26385(13) 0.76009(15) 0.0221(6) Uani 1 1 d . . . . .
H54 H 0.7920 0.2851 0.7835 0.027 Uiso 1 1 calc R U . . .
C55 C 0.8045(3) 0.24029(14) 0.69042(17) 0.0251(6) Uani 1 1 d . . . . .
H55 H 0.7298 0.2447 0.6677 0.030 Uiso 1 1 calc R U . . .
C56 C 0.8781(2) 0.21024(14) 0.65455(15) 0.0219(6) Uani 1 1 d . . . . .
H56 H 0.8531 0.1944 0.6078 0.026 Uiso 1 1 calc R U . . .
C61 C 1.2248(2) 0.17360(14) 0.68920(14) 0.0189(5) Uani 1 1 d . . . . .
C62 C 1.2631(2) 0.23764(15) 0.71054(15) 0.0240(6) Uani 1 1 d . . . . .
H62 H 1.2129 0.2725 0.7090 0.029 Uiso 1 1 calc R U . . .
C63 C 1.3763(3) 0.24851(16) 0.73397(16) 0.0287(7) Uani 1 1 d . . . . .
H63 H 1.4025 0.2905 0.7496 0.034 Uiso 1 1 calc R U . . .
C64 C 1.4504(3) 0.19682(18) 0.73410(16) 0.0318(7) Uani 1 1 d . . . . .
H64 H 1.5266 0.2047 0.7478 0.038 Uiso 1 1 calc R U . . .
C65 C 1.4128(3) 0.13411(18) 0.71425(15) 0.0312(7) Uani 1 1 d . . . . .
H65 H 1.4636 0.0997 0.7154 0.037 Uiso 1 1 calc R U . . .
C66 C 1.3000(2) 0.12171(15) 0.69255(15) 0.0237(6) Uani 1 1 d . . . . .
H66 H 1.2746 0.0788 0.6803 0.028 Uiso 1 1 calc R U . . .
C71 C 1.0482(2) 0.07609(12) 0.63540(14) 0.0174(5) Uani 1 1 d . . . . .
C72 C 1.0915(2) 0.03657(14) 0.58782(16) 0.0225(6) Uani 1 1 d . . . . .
H72 H 1.1384 0.0549 0.5605 0.027 Uiso 1 1 calc R U . . .
C73 C 1.0643(3) -0.02997(15) 0.58145(18) 0.0299(7) Uani 1 1 d . . . . .
H73 H 1.0949 -0.0571 0.5512 0.036 Uiso 1 1 calc R U . . .
C74 C 0.9909(3) -0.05618(15) 0.62046(19) 0.0340(8) Uani 1 1 d . . . . .
H74 H 0.9711 -0.1008 0.6152 0.041 Uiso 1 1 calc R U . . .
C75 C 0.9469(3) -0.01685(15) 0.66683(19) 0.0326(7) Uani 1 1 d . . . . .
H75 H 0.8972 -0.0349 0.6922 0.039 Uiso 1 1 calc R U . . .
C76 C 0.9766(3) 0.04943(14) 0.67573(16) 0.0246(6) Uani 1 1 d . . . . .
H76 H 0.9492 0.0758 0.7082 0.030 Uiso 1 1 calc R U . . .
C81 C 1.0747(2) 0.19469(12) 0.55344(14) 0.0165(5) Uani 1 1 d . . . . .
C82 C 1.1693(2) 0.22093(14) 0.53472(15) 0.0220(6) Uani 1 1 d . . . . .
H82 H 1.2368 0.2215 0.5682 0.026 Uiso 1 1 calc R U . . .
C83 C 1.1630(3) 0.24616(15) 0.46613(17) 0.0265(6) Uani 1 1 d . . . . .
H83 H 1.2262 0.2637 0.4536 0.032 Uiso 1 1 calc R U . . .
C84 C 1.0641(3) 0.24539(15) 0.41674(16) 0.0259(6) Uani 1 1 d . . . . .
H84 H 1.0600 0.2637 0.3713 0.031 Uiso 1 1 calc R U . . .
C85 C 0.9701(2) 0.21770(14) 0.43379(15) 0.0223(6) Uani 1 1 d . . . . .
H85 H 0.9035 0.2167 0.3995 0.027 Uiso 1 1 calc R U . . .
C86 C 0.9750(2) 0.19143(13) 0.50182(15) 0.0190(5) Uani 1 1 d . . . . .
H86 H 0.9124 0.1718 0.5130 0.023 Uiso 1 1 calc R U . . .
V1 V 0.59335(4) -0.02936(2) 0.45988(2) 0.01353(10) Uani 1 1 d . . . . .
V2 V 0.64999(4) 0.11514(2) 0.42856(2) 0.01540(10) Uani 1 1 d . . . . .
V3 V 0.40893(4) 0.06237(2) 0.37269(2) 0.01557(10) Uani 1 1 d . . . . .
V4 V 0.65474(4) 0.07768(2) 0.58657(2) 0.01821(11) Uani 1 1 d . . . . .
V5 V 0.46988(4) 0.16930(2) 0.50188(3) 0.02058(11) Uani 1 1 d . . . . .
O1 O 0.46656(15) -0.02808(8) 0.38156(9) 0.0139(4) Uani 1 1 d . . . . .
O2 O 0.47503(14) -0.06104(8) 0.51558(9) 0.0128(3) Uani 1 1 d . . . . .
O3 O 0.67863(15) -0.01666(8) 0.55952(9) 0.0143(4) Uani 1 1 d . . . . .
O4 O 0.67758(15) 0.01660(9) 0.42023(10) 0.0157(4) Uani 1 1 d . . . . .
O5 O 0.62923(15) -0.10970(8) 0.45375(9) 0.0158(4) Uani 1 1 d . . . . .
O6 O 0.73687(16) 0.14586(9) 0.38553(10) 0.0213(4) Uani 1 1 d . . . . .
O7 O 0.73367(15) 0.10719(9) 0.52168(10) 0.0162(4) Uani 1 1 d . . . . .
O8 O 0.57687(15) 0.18707(8) 0.45144(10) 0.0161(4) Uani 1 1 d . . . . .
O9 O 0.52703(16) 0.09623(9) 0.34955(9) 0.0174(4) Uani 1 1 d . . . . .
O10 O 0.31825(16) 0.05889(10) 0.29808(10) 0.0224(4) Uani 1 1 d . . . . .
O11 O 0.74189(16) 0.08245(10) 0.66218(10) 0.0217(4) Uani 1 1 d . . . . .
O12 O 0.36834(15) 0.14407(9) 0.41277(10) 0.0171(4) Uani 1 1 d . . . . .
O13 O 0.57579(15) 0.15542(9) 0.58585(10) 0.0167(4) Uani 1 1 d . . . . .
O14 O 0.42189(17) 0.24135(9) 0.51505(12) 0.0256(5) Uani 1 1 d . . . . .
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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
C21 P1 C11 111.57(13) . . ?
C21 P1 C41 109.65(12) . . ?
C11 P1 C41 107.48(12) . . ?
C21 P1 C31 108.16(13) . . ?
C11 P1 C31 110.42(13) . . ?
C41 P1 C31 109.56(12) . . ?
C16 C11 C12 119.9(3) . . ?
C16 C11 P1 122.4(2) . . ?
C12 C11 P1 117.6(2) . . ?
C13 C12 C11 120.1(3) . . ?
C14 C13 C12 119.9(3) . . ?
C15 C14 C13 120.5(3) . . ?
C14 C15 C16 120.3(3) . . ?
C11 C16 C15 119.4(3) . . ?
C22 C21 C26 120.0(3) . . ?
C22 C21 P1 121.9(2) . . ?
C26 C21 P1 118.1(2) . . ?
C23 C22 C21 119.2(3) . . ?
C24 C23 C22 120.5(3) . . ?
C23 C24 C25 120.4(3) . . ?
C26 C25 C24 119.7(3) . . ?
C25 C26 C21 120.0(3) . . ?
C32 C31 C36 120.4(3) . . ?
C32 C31 P1 118.1(2) . . ?
C36 C31 P1 121.4(2) . . ?
C33 C32 C31 119.6(3) . . ?
C34 C33 C32 120.1(3) . . ?
C35 C34 C33 120.4(3) . . ?
C34 C35 C36 120.7(4) . . ?
C35 C36 C31 118.7(3) . . ?
C71 P2 C61 110.90(13) . . ?
C71 P2 C51 108.88(12) . . ?
C61 P2 C51 110.92(13) . . ?
C71 P2 C81 108.49(12) . . ?
C61 P2 C81 105.68(13) . . ?
C51 P2 C81 111.94(12) . . ?
C46 C41 C42 120.1(2) . . ?
C46 C41 P1 121.2(2) . . ?
C42 C41 P1 118.7(2) . . ?
C43 C42 C41 120.1(3) . . ?
C42 C43 C44 119.9(3) . . ?
C45 C44 C43 120.3(2) . . ?
C44 C45 C46 120.3(3) . . ?
C41 C46 C45 119.3(3) . . ?
C56 C51 C52 119.3(2) . . ?
C56 C51 P2 119.3(2) . . ?
C52 C51 P2 121.2(2) . . ?
C53 C52 C51 120.6(3) . . ?
C52 C53 C54 120.1(3) . . ?
C55 C54 C53 119.8(3) . . ?
C54 C55 C56 120.3(3) . . ?
C51 C56 C55 119.8(3) . . ?
C66 C61 C62 120.0(3) . . ?
C66 C61 P2 119.5(2) . . ?
C62 C61 P2 119.5(2) . . ?
C63 C62 C61 119.4(3) . . ?
C62 C63 C64 119.8(3) . . ?
C65 C64 C63 120.7(3) . . ?
C64 C65 C66 120.4(3) . . ?
C65 C66 C61 119.6(3) . . ?
C76 C71 C72 120.8(2) . . ?
C76 C71 P2 120.1(2) . . ?
C72 C71 P2 119.1(2) . . ?
C73 C72 C71 119.5(3) . . ?
C72 C73 C74 119.7(3) . . ?
C75 C74 C73 120.7(3) . . ?
C74 C75 C76 120.2(3) . . ?
C75 C76 C71 119.1(3) . . ?
C82 C81 C86 119.6(2) . . ?
C82 C81 P2 119.8(2) . . ?
C86 C81 P2 120.5(2) . . ?
C83 C82 C81 119.9(3) . . ?
C84 C83 C82 120.2(3) . . ?
C83 C84 C85 120.6(3) . . ?
C84 C85 C86 120.1(3) . . ?
C85 C86 C81 119.5(2) . . ?
O4 V1 O5 107.55(9) . . ?
O4 V1 O1 97.00(8) . . ?
O5 V1 O1 98.10(8) . . ?
O4 V1 O3 96.12(8) . . ?
O5 V1 O3 95.60(8) . . ?
O1 V1 O3 157.20(7) . . ?
O4 V1 O2 164.53(8) . . ?
O5 V1 O2 87.86(8) . . ?
O1 V1 O2 81.78(7) . . ?
O3 V1 O2 80.62(7) . . ?
O4 V1 O2 86.36(8) . 3_656 ?
O5 V1 O2 165.90(8) . 3_656 ?
O1 V1 O2 82.09(7) . 3_656 ?
O3 V1 O2 80.22(7) . 3_656 ?
O2 V1 O2 78.19(7) . 3_656 ?
O4 V1 V5 145.81(6) . 3_656 ?
O5 V1 V5 38.27(6) . 3_656 ?
O1 V1 V5 89.48(5) . 3_656 ?
O3 V1 V5 90.09(5) . 3_656 ?
O2 V1 V5 49.64(5) . 3_656 ?
O2 V1 V5 127.83(5) 3_656 3_656 ?
O4 V1 V2 37.57(6) . . ?
O5 V1 V2 145.01(6) . . ?
O1 V1 V2 90.99(5) . . ?
O3 V1 V2 88.11(5) . . ?
O2 V1 V2 126.97(5) . . ?
O2 V1 V2 48.80(5) 3_656 . ?
V5 V1 V2 176.445(19) 3_656 . ?
O4 V1 V3 83.30(6) . . ?
O5 V1 V3 134.74(7) . . ?
O1 V1 V3 36.67(5) . . ?
O3 V1 V3 127.56(5) . . ?
O2 V1 V3 86.76(5) . . ?
O2 V1 V3 47.35(5) 3_656 . ?
V5 V1 V3 118.759(19) 3_656 . ?
V2 V1 V3 60.351(14) . . ?
O6 V2 O8 103.52(9) . . ?
O6 V2 O7 103.07(9) . . ?
O8 V2 O7 92.45(8) . . ?
O6 V2 O9 100.17(9) . . ?
O8 V2 O9 89.89(8) . . ?
O7 V2 O9 155.39(8) . . ?
O6 V2 O4 101.38(9) . . ?
O8 V2 O4 154.82(8) . . ?
O7 V2 O4 85.52(8) . . ?
O9 V2 O4 82.07(8) . . ?
O6 V2 O2 174.30(8) . 3_656 ?
O8 V2 O2 81.59(7) . 3_656 ?
O7 V2 O2 79.00(7) . 3_656 ?
O9 V2 O2 77.12(7) . 3_656 ?
O4 V2 O2 73.38(6) . 3_656 ?
O6 V2 V5 136.20(7) . . ?
O8 V2 V5 32.68(5) . . ?
O7 V2 V5 84.49(6) . . ?
O9 V2 V5 84.35(6) . . ?
O4 V2 V5 122.33(5) . . ?
O2 V2 V5 48.96(4) 3_656 . ?
O6 V2 V1 131.80(7) . . ?
O8 V2 V1 124.51(6) . . ?
O7 V2 V1 80.57(6) . . ?
O9 V2 V1 77.96(5) . . ?
O4 V2 V1 30.44(5) . . ?
O2 V2 V1 42.94(4) 3_656 . ?
V5 V2 V1 91.903(16) . . ?
O6 V2 V4 135.71(7) . . ?
O8 V2 V4 82.44(6) . . ?
O7 V2 V4 32.73(6) . . ?
O9 V2 V4 123.91(5) . . ?
O4 V2 V4 82.40(5) . . ?
O2 V2 V4 46.79(4) 3_656 . ?
V5 V2 V4 60.541(15) . . ?
V1 V2 V4 62.519(14) . . ?
O6 V2 V3 130.41(7) . . ?
O8 V2 V3 82.49(6) . . ?
O7 V2 V3 126.08(6) . . ?
O9 V2 V3 30.25(5) . . ?
O4 V2 V3 78.58(5) . . ?
O2 V2 V3 47.10(4) 3_656 . ?
V5 V2 V3 63.105(15) . . ?
V1 V2 V3 60.328(14) . . ?
V4 V2 V3 93.775(16) . . ?
O10 V3 O9 104.62(9) . . ?
O10 V3 O12 101.35(9) . . ?
O9 V3 O12 93.79(8) . . ?
O10 V3 O1 101.90(9) . . ?
O9 V3 O1 94.62(8) . . ?
O12 V3 O1 152.36(8) . . ?
O10 V3 O3 100.08(9) . 3_656 ?
O9 V3 O3 154.93(8) . 3_656 ?
O12 V3 O3 85.42(7) . 3_656 ?
O1 V3 O3 75.98(7) . 3_656 ?
O10 V3 O2 173.87(8) . 3_656 ?
O9 V3 O2 81.45(7) . 3_656 ?
O12 V3 O2 78.81(7) . 3_656 ?
O1 V3 O2 76.48(7) . 3_656 ?
O3 V3 O2 73.80(7) 3_656 3_656 ?
O10 V3 V4 90.92(7) . 3_656 ?
O9 V3 V4 133.95(6) . 3_656 ?
O12 V3 V4 125.75(6) . 3_656 ?
O1 V3 V4 39.39(5) . 3_656 ?
O3 V3 V4 40.33(5) 3_656 3_656 ?
O2 V3 V4 84.11(4) 3_656 3_656 ?
O10 V3 V1 137.07(7) . . ?
O9 V3 V1 79.36(6) . . ?
O12 V3 V1 121.24(6) . . ?
O1 V3 V1 35.82(5) . . ?
O3 V3 V1 79.70(5) 3_656 . ?
O2 V3 V1 42.43(4) 3_656 . ?
V4 V3 V1 61.086(14) 3_656 . ?
O10 V3 V2 138.21(7) . . ?
O9 V3 V2 33.79(6) . . ?
O12 V3 V2 83.22(6) . . ?
O1 V3 V2 89.30(5) . . ?
O3 V3 V2 121.71(5) 3_656 . ?
O2 V3 V2 47.91(4) 3_656 . ?
V4 V3 V2 120.225(18) 3_656 . ?
V1 V3 V2 59.321(14) . . ?
O11 V4 O7 103.66(9) . . ?
O11 V4 O13 101.89(9) . . ?
O7 V4 O13 94.25(8) . . ?
O11 V4 O1 99.08(9) . 3_656 ?
O7 V4 O1 155.42(8) . 3_656 ?
O13 V4 O1 90.04(8) . 3_656 ?
O11 V4 O3 100.38(9) . . ?
O7 V4 O3 90.41(8) . . ?
O13 V4 O3 155.46(8) . . ?
O1 V4 O3 76.32(7) 3_656 . ?
O11 V4 O2 173.91(8) . 3_656 ?
O7 V4 O2 81.25(7) . 3_656 ?
O13 V4 O2 81.12(7) . 3_656 ?
O1 V4 O2 75.52(7) 3_656 3_656 ?
O3 V4 O2 75.79(7) . 3_656 ?
O11 V4 V3 89.23(7) . 3_656 ?
O7 V4 V3 132.14(6) . 3_656 ?
O13 V4 V3 128.36(6) . 3_656 ?
O1 V4 V3 38.33(5) 3_656 3_656 ?
O3 V4 V3 41.74(5) . 3_656 ?
O2 V4 V3 84.77(4) 3_656 3_656 ?
O11 V4 V2 136.75(7) . . ?
O7 V4 V2 33.29(6) . . ?
O13 V4 V2 83.40(6) . . ?
O1 V4 V2 124.00(5) 3_656 . ?
O3 V4 V2 87.46(5) . . ?
O2 V4 V2 48.49(4) 3_656 . ?
V3 V4 V2 121.175(18) 3_656 . ?
O11 V4 V5 134.91(7) . . ?
O7 V4 V5 83.83(6) . . ?
O13 V4 V5 33.09(6) . . ?
O1 V4 V5 86.73(5) 3_656 . ?
O3 V4 V5 124.25(5) . . ?
O2 V4 V5 48.50(4) 3_656 . ?
V3 V4 V5 118.686(19) 3_656 . ?
V2 V4 V5 59.346(15) . . ?
O14 V5 O8 103.61(9) . . ?
O14 V5 O13 102.49(10) . . ?
O8 V5 O13 91.68(8) . . ?
O14 V5 O12 100.56(10) . . ?
O8 V5 O12 89.69(8) . . ?
O13 V5 O12 155.90(8) . . ?
O14 V5 O5 101.37(9) . 3_656 ?
O8 V5 O5 154.84(8) . 3_656 ?
O13 V5 O5 85.78(8) . 3_656 ?
O12 V5 O5 82.86(7) . 3_656 ?
O14 V5 O2 175.02(9) . 3_656 ?
O8 V5 O2 81.03(7) . 3_656 ?
O13 V5 O2 78.99(7) . 3_656 ?
O12 V5 O2 77.47(7) . 3_656 ?
O5 V5 O2 73.91(6) 3_656 3_656 ?
O14 V5 V1 132.55(8) . 3_656 ?
O8 V5 V1 123.80(6) . 3_656 ?
O13 V5 V1 79.83(6) . 3_656 ?
O12 V5 V1 79.45(5) . 3_656 ?
O5 V5 V1 31.18(5) 3_656 3_656 ?
O2 V5 V1 42.77(4) 3_656 3_656 ?
O14 V5 V2 135.98(8) . . ?
O8 V5 V2 32.38(5) . . ?
O13 V5 V2 83.94(6) . . ?
O12 V5 V2 84.41(6) . . ?
O5 V5 V2 122.60(5) 3_656 . ?
O2 V5 V2 48.70(4) 3_656 . ?
V1 V5 V2 91.454(16) 3_656 . ?
O14 V5 V4 135.29(8) . . ?
O8 V5 V4 81.84(6) . . ?
O13 V5 V4 32.89(5) . . ?
O12 V5 V4 124.01(6) . . ?
O5 V5 V4 82.55(5) 3_656 . ?
O2 V5 V4 46.55(4) 3_656 . ?
V1 V5 V4 61.455(15) 3_656 . ?
V2 V5 V4 60.113(15) . . ?
V1 O1 V3 107.50(8) . . ?
V1 O1 V4 107.17(8) . 3_656 ?
V3 O1 V4 102.29(8) . 3_656 ?
V1 O2 V1 101.81(7) . 3_656 ?
V1 O2 V4 92.91(6) . 3_656 ?
V1 O2 V4 94.41(7) 3_656 3_656 ?
V1 O2 V3 96.36(7) . 3_656 ?
V1 O2 V3 90.22(6) 3_656 3_656 ?
V4 O2 V3 168.57(8) 3_656 3_656 ?
V1 O2 V2 169.82(9) . 3_656 ?
V1 O2 V2 88.26(6) 3_656 3_656 ?
V4 O2 V2 84.72(6) 3_656 3_656 ?
V3 O2 V2 84.99(6) 3_656 3_656 ?
V1 O2 V5 87.59(6) . 3_656 ?
V1 O2 V5 170.60(8) 3_656 3_656 ?
V4 O2 V5 84.95(6) 3_656 3_656 ?
V3 O2 V5 88.78(6) 3_656 3_656 ?
V2 O2 V5 82.34(6) 3_656 3_656 ?
V1 O3 V4 106.95(8) . . ?
V1 O3 V3 107.44(8) . 3_656 ?
V4 O3 V3 97.93(7) . 3_656 ?
V1 O4 V2 112.00(9) . . ?
V1 O5 V5 110.55(9) . 3_656 ?
V4 O7 V2 113.98(10) . . ?
V2 O8 V5 114.94(9) . . ?
V3 O9 V2 115.96(9) . . ?
V3 O12 V5 113.32(9) . . ?
V4 O13 V5 114.02(9) . . ?
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
P1 C21 1.784(3) . ?
P1 C11 1.789(3) . ?
P1 C41 1.789(3) . ?
P1 C31 1.791(3) . ?
C11 C16 1.380(4) . ?
C11 C12 1.387(4) . ?
C12 C13 1.381(4) . ?
C13 C14 1.373(5) . ?
C14 C15 1.368(5) . ?
C15 C16 1.394(4) . ?
C21 C22 1.392(4) . ?
C21 C26 1.395(4) . ?
C22 C23 1.379(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.383(4) . ?
C25 C26 1.375(4) . ?
C31 C32 1.389(4) . ?
C31 C36 1.395(4) . ?
C32 C33 1.383(4) . ?
C33 C34 1.374(6) . ?
C34 C35 1.377(6) . ?
C35 C36 1.388(4) . ?
P2 C71 1.782(3) . ?
P2 C61 1.790(3) . ?
P2 C51 1.791(3) . ?
P2 C81 1.800(3) . ?
C41 C46 1.384(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.373(4) . ?
C43 C44 1.385(4) . ?
C44 C45 1.378(4) . ?
C45 C46 1.391(4) . ?
C51 C56 1.390(4) . ?
C51 C52 1.393(4) . ?
C52 C53 1.373(4) . ?
C53 C54 1.383(4) . ?
C54 C55 1.386(4) . ?
C55 C56 1.384(4) . ?
C61 C66 1.387(4) . ?
C61 C62 1.402(4) . ?
C62 C63 1.384(4) . ?
C63 C64 1.382(5) . ?
C64 C65 1.369(5) . ?
C65 C66 1.382(4) . ?
C71 C76 1.392(4) . ?
C71 C72 1.392(4) . ?
C72 C73 1.380(4) . ?
C73 C74 1.388(5) . ?
C74 C75 1.377(4) . ?
C75 C76 1.384(4) . ?
C81 C82 1.391(4) . ?
C81 C86 1.396(4) . ?
C82 C83 1.384(4) . ?
C83 C84 1.366(4) . ?
C84 C85 1.382(4) . ?
C85 C86 1.385(4) . ?
V1 O4 1.6821(17) . ?
V1 O5 1.6870(17) . ?
V1 O1 1.9088(18) . ?
V1 O3 1.9725(18) . ?
V1 O2 2.0738(16) . ?
V1 O2 2.0986(17) 3_656 ?
V1 V5 3.0512(6) 3_656 ?
V1 V2 3.0789(6) . ?
V1 V3 3.1105(6) . ?
V2 O6 1.6016(18) . ?
V2 O8 1.8059(18) . ?
V2 O7 1.8513(19) . ?
V2 O9 1.9246(19) . ?
V2 O4 2.0245(18) . ?
V2 O2 2.3177(17) 3_656 ?
V2 V5 3.0578(6) . ?
V2 V4 3.0817(6) . ?
V2 V3 3.1112(6) . ?
V3 O10 1.6046(19) . ?
V3 O9 1.7431(18) . ?
V3 O12 1.9227(18) . ?
V3 O1 1.9480(17) . ?
V3 O3 2.0633(17) 3_656 ?
V3 O2 2.2879(17) 3_656 ?
V3 V4 3.0693(6) 3_656 ?
V4 O11 1.599(2) . ?
V4 O7 1.8236(18) . ?
V4 O13 1.8399(18) . ?
V4 O1 1.9932(17) 3_656 ?
V4 O3 2.0055(18) . ?
V4 O2 2.2556(18) 3_656 ?
V4 V3 3.0693(6) 3_656 ?
V4 V5 3.0949(7) . ?
V5 O14 1.6057(19) . ?
V5 O8 1.8208(18) . ?
V5 O13 1.8498(19) . ?
V5 O12 1.9416(19) . ?
V5 O5 2.0184(18) 3_656 ?
V5 O2 2.3270(17) 3_656 ?
V5 V1 3.0513(6) 3_656 ?
O1 V4 1.9933(17) 3_656 ?
O2 V1 2.0985(17) 3_656 ?
O2 V4 2.2556(18) 3_656 ?
O2 V3 2.2879(17) 3_656 ?
O2 V2 2.3177(17) 3_656 ?
O2 V5 2.3270(17) 3_656 ?
O3 V3 2.0633(17) 3_656 ?
O5 V5 2.0184(18) 3_656 ?
