# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matrm14
_database_code_depnum_ccdc_archive 'CCDC 1914250'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester 
United States of America
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_vrf_PLAT115_matrm14             
;
PROBLEM: _G ADDSYM Detects Noncrystallographic Inversion ... 89% 
RESPONSE: The crystal is an inversion twin as confirmed by the
Flack parameter of 0.297(9).
;

_vrf_PLAT301_matrm14             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 19% 
RESPONSE: The molecules are arranged in head-to-tail chains along
the [101] direction (the head is the phosphine oxide ligand and the
tail is the vanadyl group on the side of the molecule opposite the
phosphine oxide). The sum total of chains in one direction relative
to those in the other direction is the refined disorder ratio of
0.813(4):0.187(4).
;

_vrf_PLAT860_matrm14             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 33 
RESPONSE: The V=O bond lengths at the disordered sites were
restrained toward 1.60 \%A. Analogous bond lengths and angles
between the two positions of the phosphine oxide ligand were
restrained to be similar. The phenyl ring of the minor
component of disorder was restrained to be planar. Anisotropic
displacement parameters for proximal atoms, including those
due to symmetry, were constrained to be equivalent.
;

_audit_creation_date             2019-01-29
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H71 O19 P V6'
_chemical_formula_sum            'C32 H71 O19 P V6'
_chemical_formula_weight         1096.49
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   20.7441(3)
_cell_length_b                   10.74980(16)
_cell_length_c                   21.6524(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.7536(14)
_cell_angle_gamma                90
_cell_volume                     4727.14(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25219
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      77.5260
_cell_measurement_theta_min      4.1330
_shelx_estimated_absorpt_T_max   0.427
_shelx_estimated_absorpt_T_min   0.124
_exptl_absorpt_coefficient_mu    10.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.11898
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow-brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45966
_diffrn_reflns_point_group_measured_fraction_full 0.922
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.900
_diffrn_reflns_theta_min         4.171
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  40.00   0.50    0.36    --   49.87 -97.00 -83.00   52
  2  ω     47.00  72.00   0.50    1.44    --  105.75 -97.00 -83.00   50
  3  ω     58.00 127.00   0.50    1.44    --  105.75 -77.00 -30.00  138
  4  ω     77.00 115.00   0.50    1.44    --  105.75-125.00   0.00   76
  5  ω     47.00  72.00   0.50    1.44    --  105.75 -45.00   0.00   50
  6  ω     45.00  70.00   0.50    1.44    --  105.75 -30.00 -30.00   50
  7  ω     40.00  87.00   0.50    1.44    --  105.75 -45.00 -30.00   94
  8  ω     44.00 120.00   0.50    0.36    --   49.87  19.00   0.00  152
  9  ω    106.00 158.00   0.50    1.44    --  105.75  97.00  25.00  104
 10  ω    152.00 178.00   0.50    1.44    --  105.75  77.00   0.00   52
 11  ω    142.00 168.00   0.50    1.44    --  105.75  77.00 -30.00   52
 12  ω    137.00 173.00   0.50    1.44    --  105.75  77.00 -60.00   72
 13  ω    139.00 178.00   0.50    1.44    --  105.75  61.00  30.00   78
 14  ω    148.00 175.00   0.50    1.44    --  105.75  61.00  90.00   54
 15  ω    107.00 163.00   0.50    1.44    --  105.75 125.00  90.00  112
 16  ω     93.00 169.00   0.50    1.44    --  105.75  61.00 -30.00  152
 17  ω    123.00 149.00   0.50    1.44    --  105.75  30.00 -60.00   52
 18  ω    115.00 176.00   0.50    1.44    --  105.75  77.00 -90.00  122
 19  ω     96.00 122.00   0.50    1.44    --  105.75  61.00  30.00   52
 20  ω     92.00 164.00   0.50    1.44    --  105.75  61.00  60.00  144
 21  ω     97.00 133.00   0.50    1.44    --  105.75  61.00  90.00   72
 22  ω     85.00 138.00   0.50    1.44    --  105.75  77.00  30.00  106
 23  ω     86.00 141.00   0.50    1.44    --  105.75  77.00 -30.00  110
 24  ω    100.00 163.00   0.50    1.44    --  105.75  45.00 -60.00  126
 25  ω     85.00 110.00   0.50    1.44    --  105.75  77.00 -60.00   50
 26  ω     92.00 118.00   0.50    1.44    --  105.75  61.00 -60.00   52
 27  ω     92.00 151.00   0.50    1.44    --  105.75  61.00   0.00  118
 28  ω     85.00 147.00   0.50    1.44    --  105.75  77.00   0.00  124
 29  ω     85.00 111.00   0.50    1.44    --  105.75  77.00 -90.00   52
 30  ω     34.00  72.00   0.50    1.44    --  105.75 -30.00-120.00   76
 31  ω     38.00  68.00   0.50    1.44    --  105.75 -30.00-180.00   60
 32  ω     38.00 118.00   0.50    1.44    --  105.75 -61.00 -90.00  160
 33  ω     40.00  78.00   0.50    1.44    --  105.75 -45.00 -60.00   76
 34  ω     39.00  65.00   0.50    1.44    --  105.75 -15.00 -90.00   52
 35  ω     33.00  81.00   0.50    1.44    --  105.75 -15.00 -60.00   96
 36  ω     33.00  75.00   0.50    1.44    --  105.75 -15.00  30.00   84
 37  ω     34.00  72.00   0.50    1.44    --  105.75 -30.00  90.00   76
 38  ω     59.00  86.00   0.50    1.44    --  105.75 -45.00 120.00   54
 39  ω     45.00  71.00   0.50    1.44    --  105.75 -30.00 150.00   52
 40  ω     36.00  66.00   0.50    1.44    --  105.75 -30.00 120.00   60
 41  ω     35.00  78.00   0.50    1.44    --  105.75 -45.00  60.00   86
 42  ω    -62.00 -37.00   0.50    0.36    --  -49.87 -57.00 -60.00   50
 43  ω    -63.00 -29.00   0.50    0.36    --  -49.87 -77.00   0.00   68
 44  ω    -88.00 -62.00   0.50    1.44    --  -84.25 -81.00 -69.34   52
 45  ω    -92.00 -66.00   0.50    1.44    --  -84.25 -72.00 -32.92   52
 46  ω    -86.00 -61.00   0.50    1.44    --  -84.25 -82.00  -7.39   50
 47  ω    -90.00 -64.00   0.50    1.44    --  -84.25 -76.00  43.49   52
 48  ω    -92.00 -66.00   0.50    1.44    --  -84.25 -71.00   9.32   52
 49  ω    -90.00 -64.00   0.50    1.44    --  -84.25 -76.00 -42.16   52
 50  ω    -86.00 -61.00   0.50    1.44    --  -84.25 -82.00   2.30   50
 51  ω    -88.00 -63.00   0.50    1.44    --  -84.25 -77.00  30.00   50
 52  ω    -86.00 -61.00   0.50    1.44    --  -84.25 -82.00  -3.13   50
 53  ω    -89.00 -62.00   0.50    1.44    --  -84.25 -82.00  33.24   54
 54  ω    -88.00 -63.00   0.50    1.44    --  -84.25 -79.00   6.55   50
 55  ω    -93.00 -68.00   0.50    1.44    --  -84.25 -66.00  -2.51   50
 56  ω    -86.00 -61.00   0.50    1.44    --  -84.25 -83.00 -36.82   50
 57  ω    -91.00 -65.00   0.50    1.44    --  -84.25 -77.00 -60.00   52
 58  ω    -93.00 -67.00   0.50    1.44    --  -84.25 -68.00 -68.97   52
 59  ω    -89.00 -64.00   0.50    1.44    --  -84.25 -77.00 -30.00   50
 60  ω    -86.00 -61.00   0.50    1.44    --  -84.25 -83.00  20.28   50
 61  ω   -102.00 -75.00   0.50    0.36    --  -49.87-125.00  30.00   54
 62  ω   -119.00 -29.00   0.50    0.36    --  -49.87 -77.00  60.00  180
 63  ω   -118.00 -68.00   0.50    0.36    --  -49.87 -77.00   0.00  100
 64  ω   -117.00 -77.00   0.50    0.36    --  -49.87 -57.00 -60.00   80
 65  ω   -143.00-118.00   0.50    1.44    --  -84.25 -97.00 -83.00   50
 66  ω   -139.00-113.00   0.50    1.44    --  -84.25 -82.00  -3.13   52
 67  ω   -120.00 -90.00   0.50    0.36    --  -49.87-125.00  90.00   60
 68  ω    -80.00   5.00   0.50    0.36    --  -49.87  97.00  25.00  170
 69  ω    -72.00 -47.00   0.50    1.44    --  -84.25  97.00  25.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0221189000
_diffrn_orient_matrix_UB_12      -0.0471171000
_diffrn_orient_matrix_UB_13      0.0595786000
_diffrn_orient_matrix_UB_21      -0.0725517000
_diffrn_orient_matrix_UB_22      0.0150584000
_diffrn_orient_matrix_UB_23      -0.0334874000
_diffrn_orient_matrix_UB_31      -0.0003649000
_diffrn_orient_matrix_UB_32      -0.1345218000
_diffrn_orient_matrix_UB_33      -0.0246749000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                8777
_reflns_number_total             9141
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.133
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.297(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         9141
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1034P)²+15.0238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1568
_refine_special_details          
;
The crystal was an inversion twin whose component mass ratio
refined to 0.703(9):0.297(9).

The molecules are arranged in head-to-tail chains along the
[101] direction (the head is the phosphine oxide ligand and the
tail is the vanadyl group on the side of the molecule opposite the
phosphine oxide). The sum total of chains in one direction relative
to those in the other direction is the refined disorder ratio of
0.813(4):0.187(4).

The V=O bond lengths at the disordered sites were restrained
toward 1.60 Å. Analogous bond lengths and angles between
the two positions of the phosphine oxide ligand were
restrained to be similar.  The phenyl ring of the minor
component of disorder was restrained to be planar. Anisotropic
displacement parameters for proximal atoms, including those
due to symmetry, were constrained to be equivalent.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.703(9)
 0.297(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 V1-O1' = V6-O6
 1.6 with sigma of 0.01
 V1-O1 \\sim V6-O6'
 with sigma of 0.01
4. Restrained planarity
 C3', C4', C5', C6', C7', C8', P1'
 with sigma of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O1')
Uanis(O6) = Uanis(O6')
Uanis(C1) = Uanis(C1')
Uanis(P1) = Uanis(P1')
Uanis(C2) = Uanis(C2')
Uanis(C3) = Uanis(C3')
Uanis(C4) = Uanis(C4')
Uanis(C5) = Uanis(C5')
Uanis(C6) = Uanis(C6')
Uanis(C7) = Uanis(C7')
Uanis(C8) = Uanis(C8')
6. Same fragment restrains
{O1, P1, C1, C2, C3, C4, C5, C6, C7, C8} sigma for 1-2: 0.02, 1-3: 0.04
as
{O6', P1', C1', C2', C3', C4', C5', C6', C7', C8'}
7. Others
 Sof(O1')=Sof(O6')=Sof(P1')=Sof(C1')=Sof(H1'A)=Sof(H1'B)=Sof(H1'C)=Sof(C2')=
 Sof(H2'A)=Sof(H2'B)=Sof(H2'C)=Sof(C3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(H5')=
 Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=Sof(C8')=Sof(H8')=1-FVAR(1)
 Sof(O6)=Sof(O1)=Sof(P1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=
 Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=FVAR(1)
8.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C11(H11A,H11B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B),
 C19(H19A,H19B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B), C27(H27A,H27B),
  C29(H29A,H29B), C31(H31A,H31B)
8.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C4'(H4'), C5'(H5'), C6'(H6'),
 C7'(H7'), C8'(H8')
8.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C1'(H1'A,H1'B,H1'C), C2'(H2'A,H2'B,H2'C),
 C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
V1 V 0.12896(7) 0.28970(11) 0.13621(7) 0.0217(3) Uani 1 1 d D . . . .
V2 V -0.01831(7) 0.19875(11) 0.12779(7) 0.0216(3) Uani 1 1 d . . . . .
V3 V 0.01458(7) 0.47078(11) 0.07071(7) 0.0236(3) Uani 1 1 d . . . . .
V4 V 0.11133(7) 0.33289(12) -0.01106(7) 0.0227(3) Uani 1 1 d . . . . .
V5 V 0.07711(7) 0.06383(11) 0.04580(7) 0.0223(3) Uani 1 1 d . . . . .
V6 V -0.04095(7) 0.24331(11) -0.02370(7) 0.0230(3) Uani 1 1 d D . . . .
O2 O -0.0634(3) 0.1509(5) 0.1747(3) 0.0296(11) Uani 1 1 d . . . . .
O3 O -0.0064(3) 0.6114(5) 0.0815(3) 0.0333(13) Uani 1 1 d . . . . .
O4 O 0.1580(3) 0.3712(5) -0.0581(3) 0.0322(12) Uani 1 1 d . . . . .
O5 O 0.0988(3) -0.0758(5) 0.0356(3) 0.0305(12) Uani 1 1 d . . . . .
O7 O 0.0671(3) 0.2277(5) 0.1880(2) 0.0247(10) Uani 1 1 d . . . . .
O8 O 0.0956(3) 0.4595(4) 0.1389(3) 0.0237(11) Uani 1 1 d . . . . .
O9 O 0.1769(2) 0.3392(5) 0.0708(3) 0.0231(11) Uani 1 1 d . . . . .
O10 O 0.1456(3) 0.1083(5) 0.1181(3) 0.0243(10) Uani 1 1 d . . . . .
O11 O -0.0331(3) 0.3815(5) 0.1294(3) 0.0267(11) Uani 1 1 d . . . . .
O12 O 0.0726(3) 0.4950(5) 0.0081(3) 0.0246(10) Uani 1 1 d . . . . .
O13 O 0.1279(2) 0.1462(5) -0.0074(3) 0.0257(11) Uani 1 1 d . . . . .
O14 O 0.0211(3) 0.0340(4) 0.1052(3) 0.0224(10) Uani 1 1 d . . . . .
O15 O -0.0832(3) 0.1901(5) 0.0470(3) 0.0257(11) Uani 1 1 d . . . . .
O16 O -0.0569(3) 0.4188(5) -0.0019(3) 0.0273(11) Uani 1 1 d . . . . .
O17 O 0.0265(3) 0.2982(5) -0.0714(3) 0.0267(11) Uani 1 1 d . . . . .
O18 O 0.0002(3) 0.0714(5) -0.0211(3) 0.0267(12) Uani 1 1 d . . . . .
O19 O 0.0471(3) 0.2613(5) 0.0589(3) 0.0210(9) Uani 1 1 d . . . . .
O6 O -0.1028(4) 0.2217(9) -0.0823(4) 0.0276(14) Uani 0.813(4) 1 d D . P A 1
O1 O 0.2064(4) 0.3113(8) 0.2104(3) 0.0260(15) Uani 0.813(4) 1 d D . P A 1
P1 P 0.25973(12) 0.3349(2) 0.26785(12) 0.0245(4) Uani 0.813(4) 1 d D . P A 1
C1 C 0.2409(6) 0.2634(10) 0.3367(5) 0.033(2) Uani 0.813(4) 1 d D . P A 1
H1A H 0.203614 0.304107 0.347615 0.050 Uiso 0.813(4) 1 calc GR . P A 1
H1B H 0.278136 0.270537 0.371011 0.050 Uiso 0.813(4) 1 calc GR . P A 1
H1C H 0.230890 0.177063 0.328256 0.050 Uiso 0.813(4) 1 calc GR . P A 1
C2 C 0.3366(6) 0.2685(12) 0.2604(6) 0.041(3) Uani 0.813(4) 1 d D . P A 1
H2A H 0.333208 0.179395 0.260282 0.062 Uiso 0.813(4) 1 calc GR . P A 1
H2B H 0.370292 0.294486 0.295217 0.062 Uiso 0.813(4) 1 calc GR . P A 1
H2C H 0.347594 0.295763 0.221590 0.062 Uiso 0.813(4) 1 calc GR . P A 1
C3 C 0.2752(4) 0.4973(8) 0.2857(4) 0.0231(15) Uani 0.813(4) 1 d D . P A 1
C4 C 0.2464(5) 0.5580(9) 0.3301(5) 0.0303(19) Uani 0.813(4) 1 d D . P A 1
H4 H 0.219740 0.514587 0.352390 0.036 Uiso 0.813(4) 1 calc R . P A 1
C5 C 0.2580(6) 0.6847(10) 0.3407(5) 0.032(2) Uani 0.813(4) 1 d D . P A 1
H5 H 0.238759 0.726056 0.370091 0.038 Uiso 0.813(4) 1 calc R . P A 1
C6 C 0.2981(7) 0.7497(9) 0.3079(6) 0.033(2) Uani 0.813(4) 1 d D . P A 1
H6 H 0.305471 0.834275 0.315061 0.040 Uiso 0.813(4) 1 calc R . P A 1
C7 C 0.3268(6) 0.6882(10) 0.2645(6) 0.032(2) Uani 0.813(4) 1 d D . P A 1
H7 H 0.353830 0.731506 0.242597 0.039 Uiso 0.813(4) 1 calc R . P A 1
C8 C 0.3158(5) 0.5636(9) 0.2535(4) 0.0299(19) Uani 0.813(4) 1 d D . P A 1
H8 H 0.335705 0.522913 0.224393 0.036 Uiso 0.813(4) 1 calc R . P A 1
O1' O 0.1937(15) 0.295(4) 0.1919(16) 0.0260(15) Uani 0.187(4) 1 d D . P A 5
O6' O -0.1166(18) 0.208(5) -0.0961(17) 0.0276(14) Uani 0.187(4) 1 d D . P A 5
P1' P -0.1663(5) 0.1858(9) -0.1529(5) 0.0245(4) Uani 0.187(4) 1 d D . P A 5
C1' C -0.2423(16) 0.258(4) -0.145(2) 0.033(2) Uani 0.187(4) 1 d D . P A 5
H1'A H -0.253329 0.233929 -0.106054 0.050 Uiso 0.187(4) 1 calc GR . P A 5
H1'B H -0.276738 0.233056 -0.179613 0.050 Uiso 0.187(4) 1 calc GR . P A 5
H1'C H -0.237469 0.347245 -0.146038 0.050 Uiso 0.187(4) 1 calc GR . P A 5
C2' C -0.151(3) 0.250(5) -0.2247(18) 0.041(3) Uani 0.187(4) 1 d D . P A 5
H2'A H -0.159933 0.337720 -0.225610 0.062 Uiso 0.187(4) 1 calc GR . P A 5
H2'B H -0.179638 0.210672 -0.259818 0.062 Uiso 0.187(4) 1 calc GR . P A 5
H2'C H -0.106166 0.235933 -0.227159 0.062 Uiso 0.187(4) 1 calc GR . P A 5
C3' C -0.1827(10) 0.0224(19) -0.1685(10) 0.0231(15) Uani 0.187(4) 1 d D . P A 5
C4' C -0.2250(16) -0.040(3) -0.1366(16) 0.0303(19) Uani 0.187(4) 1 d D . P A 5
H4' H -0.244612 0.001374 -0.107564 0.036 Uiso 0.187(4) 1 calc R . P A 5
C5' C -0.238(2) -0.167(3) -0.149(2) 0.032(2) Uani 0.187(4) 1 d D . P A 5
H5' H -0.265681 -0.209292 -0.127755 0.038 Uiso 0.187(4) 1 calc R . P A 5
C6' C -0.208(2) -0.229(4) -0.192(2) 0.033(2) Uani 0.187(4) 1 d D . P A 5
H6' H -0.216875 -0.313019 -0.200122 0.040 Uiso 0.187(4) 1 calc R . P A 5
C7' C -0.167(2) -0.166(3) -0.223(2) 0.032(2) Uani 0.187(4) 1 d D . P A 5
H7' H -0.146923 -0.207050 -0.252166 0.039 Uiso 0.187(4) 1 calc R . P A 5
C8' C -0.1541(17) -0.042(3) -0.2116(15) 0.0299(19) Uani 0.187(4) 1 d D . P A 5
H8' H -0.125949 -0.000556 -0.232901 0.036 Uiso 0.187(4) 1 calc R . P A 5
C9 C 0.0674(4) 0.2584(8) 0.2521(4) 0.0331(17) Uani 1 1 d . . . . .
H9A H 0.029892 0.311048 0.254153 0.040 Uiso 1 1 calc R . . . .
H9B H 0.107151 0.304069 0.269812 0.040 Uiso 1 1 calc R . . . .
C10 C 0.0641(6) 0.1425(11) 0.2896(4) 0.050(2) Uani 1 1 d . . . . .
H10A H 0.021903 0.103785 0.276000 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.070194 0.163295 0.333564 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.098116 0.086175 0.283425 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.1041(4) 0.5379(7) 0.1929(4) 0.0311(17) Uani 1 1 d . . . . .
H11A H 0.130900 0.495288 0.228580 0.037 Uiso 1 1 calc R . . . .
H11B H 0.061544 0.554802 0.203020 0.037 Uiso 1 1 calc R . . . .
C12 C 0.1369(5) 0.6600(7) 0.1822(5) 0.0377(19) Uani 1 1 d . . . . .
H12A H 0.110714 0.702088 0.146597 0.057 Uiso 1 1 calc GR . . . .
H12B H 0.179897 0.643848 0.174069 0.057 Uiso 1 1 calc GR . . . .
H12C H 0.140670 0.711302 0.219014 0.057 Uiso 1 1 calc GR . . . .
C13 C 0.2375(4) 0.4047(8) 0.0812(4) 0.0334(17) Uani 1 1 d . . . . .
H13A H 0.241129 0.456017 0.118567 0.040 Uiso 1 1 calc R . . . .
H13B H 0.238287 0.459058 0.045596 0.040 Uiso 1 1 calc R . . . .
C14 C 0.2948(4) 0.3172(10) 0.0895(5) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.297939 0.282483 0.049346 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.288723 0.251506 0.117767 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.334601 0.361609 0.106664 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.1709(4) 0.0222(7) 0.1671(4) 0.0303(16) Uani 1 1 d . . . . .
H15A H 0.135413 -0.030082 0.175174 0.036 Uiso 1 1 calc R . . . .
H15B H 0.188846 0.067420 0.205569 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2236(5) -0.0579(9) 0.1498(5) 0.043(2) Uani 1 1 d . . . . .
H16A H 0.205288 -0.106353 0.113209 0.064 Uiso 1 1 calc GR . . . .
H16B H 0.240925 -0.112420 0.184317 0.064 Uiso 1 1 calc GR . . . .
H16C H 0.258269 -0.006182 0.140846 0.064 Uiso 1 1 calc GR . . . .
C17 C -0.0960(4) 0.4256(7) 0.1375(5) 0.0331(17) Uani 1 1 d . . . . .
H17A H -0.125473 0.355801 0.138354 0.040 Uiso 1 1 calc R . . . .
H17B H -0.115209 0.478975 0.102420 0.040 Uiso 1 1 calc R . . . .
C18 C -0.0877(6) 0.4969(14) 0.1981(8) 0.076(5) Uani 1 1 d . . . . .
H18A H -0.068184 0.576276 0.193208 0.115 Uiso 1 1 calc GR . . . .
H18B H -0.059639 0.451033 0.231090 0.115 Uiso 1 1 calc GR . . . .
H18C H -0.129919 0.508879 0.208898 0.115 Uiso 1 1 calc GR . . . .
C19 C 0.1082(4) 0.6091(7) 0.0102(4) 0.0315(17) Uani 1 1 d . . . . .
H19A H 0.152780 0.596739 0.033755 0.038 Uiso 1 1 calc R . . . .
H19B H 0.087450 0.671345 0.032170 0.038 Uiso 1 1 calc R . . . .
C20 C 0.1103(5) 0.6553(8) -0.0547(5) 0.041(2) Uani 1 1 d . . . . .
H20A H 0.066189 0.667636 -0.078058 0.061 Uiso 1 1 calc GR . . . .
H20B H 0.132204 0.595233 -0.075937 0.061 Uiso 1 1 calc GR . . . .
H20C H 0.133789 0.732766 -0.051597 0.061 Uiso 1 1 calc GR . . . .
C21 C 0.1892(4) 0.0977(7) -0.0178(4) 0.0301(16) Uani 1 1 d . . . . .
H21A H 0.208698 0.044261 0.017095 0.036 Uiso 1 1 calc R . . . .
H21B H 0.219440 0.165826 -0.019732 0.036 Uiso 1 1 calc R . . . .
C22 C 0.1791(5) 0.0255(8) -0.0778(5) 0.040(2) Uani 1 1 d . . . . .
H22A H 0.155943 0.075984 -0.111801 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.153771 -0.047744 -0.073955 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.221038 0.001901 -0.086395 0.060 Uiso 1 1 calc GR . . . .
C23 C -0.0152(4) -0.0811(7) 0.1017(4) 0.0283(15) Uani 1 1 d . . . . .
H23A H 0.005811 -0.143042 0.079905 0.034 Uiso 1 1 calc R . . . .
H23B H -0.059536 -0.068036 0.077741 0.034 Uiso 1 1 calc R . . . .
C24 C -0.0183(4) -0.1280(8) 0.1663(4) 0.0361(18) Uani 1 1 d . . . . .
H24A H -0.041903 -0.205278 0.162719 0.054 Uiso 1 1 calc GR . . . .
H24B H -0.040463 -0.068000 0.187395 0.054 Uiso 1 1 calc GR . . . .
H24C H 0.025596 -0.140625 0.190149 0.054 Uiso 1 1 calc GR . . . .
C25 C -0.1481(4) 0.1395(9) 0.0367(5) 0.039(2) Uani 1 1 d . . . . .
H25A H -0.153642 0.096504 0.074647 0.047 Uiso 1 1 calc R . . . .
H25B H -0.152644 0.078519 0.003092 0.047 Uiso 1 1 calc R . . . .
C26 C -0.2007(5) 0.2322(11) 0.0201(6) 0.051(2) Uani 1 1 d . . . . .
H26A H -0.200178 0.265596 -0.020952 0.077 Uiso 1 1 calc GR . . . .
H26B H -0.193791 0.298147 0.050615 0.077 Uiso 1 1 calc GR . . . .
H26C H -0.242469 0.193536 0.019668 0.077 Uiso 1 1 calc GR . . . .
C27 C -0.0825(4) 0.5079(7) -0.0489(4) 0.0330(17) Uani 1 1 d . . . . .
H27A H -0.103514 0.465598 -0.087266 0.040 Uiso 1 1 calc R . . . .
H27B H -0.046813 0.558109 -0.058229 0.040 Uiso 1 1 calc R . . . .
C28 C -0.1325(5) 0.5919(9) -0.0264(5) 0.042(2) Uani 1 1 d . . . . .
H28A H -0.149977 0.650492 -0.058972 0.063 Uiso 1 1 calc GR . . . .
H28B H -0.111261 0.635888 0.010799 0.063 Uiso 1 1 calc GR . . . .
H28C H -0.167627 0.542100 -0.016896 0.063 Uiso 1 1 calc GR . . . .
C29 C 0.0120(4) 0.3543(8) -0.1313(4) 0.0343(17) Uani 1 1 d . . . . .
H29A H 0.028443 0.439026 -0.128299 0.041 Uiso 1 1 calc R . . . .
H29B H -0.035301 0.357142 -0.146342 0.041 Uiso 1 1 calc R . . . .
C30 C 0.0431(6) 0.2824(11) -0.1777(4) 0.048(2) Uani 1 1 d . . . . .
H30A H 0.025533 0.311241 -0.219738 0.073 Uiso 1 1 calc GR . . . .
H30B H 0.033691 0.195460 -0.174796 0.073 Uiso 1 1 calc GR . . . .
H30C H 0.089935 0.294971 -0.168082 0.073 Uiso 1 1 calc GR . . . .
C31 C -0.0066(4) -0.0053(8) -0.0761(4) 0.0341(18) Uani 1 1 d . . . . .
H31A H 0.036170 -0.038872 -0.078776 0.041 Uiso 1 1 calc R . . . .
H31B H -0.021808 0.045375 -0.113280 0.041 Uiso 1 1 calc R . . . .
C32 C -0.0530(8) -0.1086(15) -0.0755(6) 0.081(5) Uani 1 1 d . . . . .
H32A H -0.056331 -0.156901 -0.113316 0.122 Uiso 1 1 calc GR . . . .
H32B H -0.095576 -0.075855 -0.073352 0.122 Uiso 1 1 calc GR . . . .
H32C H -0.037502 -0.160490 -0.039449 0.122 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O7 1.983(5) . ?
V1 O8 1.957(5) . ?
V1 O9 1.964(5) . ?
V1 O10 2.032(5) . ?
V1 O19 2.150(6) . ?
V1 O1 2.040(6) . ?
V1 O1' 1.612(13) . ?
V2 O2 1.600(5) . ?
V2 O7 1.999(5) . ?
V2 O11 1.990(5) . ?
V2 O14 2.052(5) . ?
V2 O15 1.980(6) . ?
V2 O19 2.312(6) . ?
V3 O3 1.603(5) . ?
V3 O8 2.002(5) . ?
V3 O11 2.008(5) . ?
V3 O12 2.004(5) . ?
V3 O16 2.008(5) . ?
V3 O19 2.379(6) . ?
V4 O4 1.596(6) . ?
V4 O9 2.004(5) . ?
V4 O12 1.997(5) . ?
V4 O13 2.035(5) . ?
V4 O17 2.001(6) . ?
V4 O19 2.341(6) . ?
V5 O5 1.595(5) . ?
V5 O10 1.948(5) . ?
V5 O13 1.927(5) . ?
V5 O14 1.928(5) . ?
V5 O18 1.926(6) . ?
V5 O19 2.246(6) . ?
V6 O15 1.998(6) . ?
V6 O16 1.988(6) . ?
V6 O17 1.991(5) . ?
V6 O18 2.032(5) . ?
V6 O19 2.289(6) . ?
V6 O6 1.626(6) . ?
V6 O6' 2.015(13) . ?
O7 C9 1.426(9) . ?
O8 C11 1.423(9) . ?
O9 C13 1.416(9) . ?
O10 C15 1.426(9) . ?
O11 C17 1.432(9) . ?
O12 C19 1.428(9) . ?
O13 C21 1.435(9) . ?
O14 C23 1.442(8) . ?
O15 C25 1.425(9) . ?
O16 C27 1.420(9) . ?
O17 C29 1.407(9) . ?
O18 C31 1.431(10) . ?
O1 P1 1.509(6) . ?
P1 C1 1.789(10) . ?
P1 C2 1.784(11) . ?
P1 C3 1.802(9) . ?
C3 C4 1.393(13) . ?
C3 C8 1.395(13) . ?
C4 C5 1.394(14) . ?
C5 C6 1.387(14) . ?
C6 C7 1.379(14) . ?
C7 C8 1.372(14) . ?
O6' P1' 1.455(16) . ?
P1' C1' 1.80(2) . ?
P1' C2' 1.78(2) . ?
P1' C3' 1.81(2) . ?
C3' C4' 1.40(3) . ?
C3' C8' 1.39(3) . ?
C4' C5' 1.40(3) . ?
C5' C6' 1.39(3) . ?
C6' C7' 1.38(3) . ?
C7' C8' 1.36(3) . ?
C9 C10 1.496(13) . ?
C11 C12 1.517(12) . ?
C13 C14 1.499(12) . ?
C15 C16 1.497(12) . ?
C17 C18 1.499(15) . ?
C19 C20 1.500(12) . ?
C21 C22 1.491(11) . ?
C23 C24 1.500(12) . ?
C25 C26 1.467(14) . ?
C27 C28 1.527(12) . ?
C29 C30 1.512(13) . ?
C31 C32 1.473(14) . ?

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
O7 V1 O10 86.6(2) . . ?
O7 V1 O19 83.9(2) . . ?
O7 V1 O1 95.1(3) . . ?
O8 V1 O7 91.3(2) . . ?
O8 V1 O9 90.2(2) . . ?
O8 V1 O10 167.3(2) . . ?
O8 V1 O19 85.9(2) . . ?
O8 V1 O1 95.5(3) . . ?
O9 V1 O7 168.6(2) . . ?
O9 V1 O10 89.4(2) . . ?
O9 V1 O19 85.0(2) . . ?
O9 V1 O1 96.0(3) . . ?
O10 V1 O19 81.5(2) . . ?
O10 V1 O1 97.1(3) . . ?
O1 V1 O19 178.3(3) . . ?
O1' V1 O7 97.1(18) . . ?
O1' V1 O8 101.1(16) . . ?
O1' V1 O9 93.6(17) . . ?
O1' V1 O10 91.5(16) . . ?
O1' V1 O19 172.9(16) . . ?
O2 V2 O7 101.0(3) . . ?
O2 V2 O11 101.1(3) . . ?
O2 V2 O14 100.8(3) . . ?
O2 V2 O15 99.5(3) . . ?
O2 V2 O19 178.1(3) . . ?
O7 V2 O14 86.9(2) . . ?
O7 V2 O19 79.4(2) . . ?
O11 V2 O7 87.4(2) . . ?
O11 V2 O14 158.0(2) . . ?
O11 V2 O19 80.7(2) . . ?
O14 V2 O19 77.4(2) . . ?
O15 V2 O7 159.5(2) . . ?
O15 V2 O11 89.0(2) . . ?
O15 V2 O14 89.0(2) . . ?
O15 V2 O19 80.0(2) . . ?
O3 V3 O8 99.3(3) . . ?
O3 V3 O11 100.0(3) . . ?
O3 V3 O12 101.2(3) . . ?
O3 V3 O16 101.4(3) . . ?
O3 V3 O19 177.9(3) . . ?
O8 V3 O11 87.3(2) . . ?
O8 V3 O12 88.7(2) . . ?
O8 V3 O16 159.3(2) . . ?
O8 V3 O19 79.0(2) . . ?
O11 V3 O16 89.0(2) . . ?
O11 V3 O19 78.6(2) . . ?
O12 V3 O11 158.7(2) . . ?
O12 V3 O16 87.5(2) . . ?
O12 V3 O19 80.1(2) . . ?
O16 V3 O19 80.4(2) . . ?
O4 V4 O9 99.5(3) . . ?
O4 V4 O12 103.3(3) . . ?
O4 V4 O13 99.2(3) . . ?
O4 V4 O17 101.4(3) . . ?
O4 V4 O19 175.5(3) . . ?
O9 V4 O13 85.4(2) . . ?
O9 V4 O19 79.2(2) . . ?
O12 V4 O9 90.9(2) . . ?
O12 V4 O13 157.5(2) . . ?
O12 V4 O17 87.8(2) . . ?
O12 V4 O19 81.2(2) . . ?
O13 V4 O19 76.4(2) . . ?
O17 V4 O9 158.8(2) . . ?
O17 V4 O13 87.7(2) . . ?
O17 V4 O19 79.7(2) . . ?
O5 V5 O10 99.3(3) . . ?
O5 V5 O13 98.4(3) . . ?
O5 V5 O14 99.2(3) . . ?
O5 V5 O18 98.6(3) . . ?
O5 V5 O19 179.2(3) . . ?
O10 V5 O19 80.9(2) . . ?
O13 V5 O10 88.3(2) . . ?
O13 V5 O14 162.2(2) . . ?
O13 V5 O19 80.8(2) . . ?
O14 V5 O10 86.8(2) . . ?
O14 V5 O19 81.6(2) . . ?
O18 V5 O10 162.1(2) . . ?
O18 V5 O13 90.0(2) . . ?
O18 V5 O14 89.5(2) . . ?
O18 V5 O19 81.2(2) . . ?
O15 V6 O18 88.1(2) . . ?
O15 V6 O19 80.2(2) . . ?
O15 V6 O6' 98.5(15) . . ?
O16 V6 O15 88.3(2) . . ?
O16 V6 O17 90.6(2) . . ?
O16 V6 O18 161.0(2) . . ?
O16 V6 O19 83.0(2) . . ?
O16 V6 O6' 102.8(15) . . ?
O17 V6 O15 161.4(2) . . ?
O17 V6 O18 87.0(2) . . ?
O17 V6 O19 81.2(2) . . ?
O17 V6 O6' 99.8(15) . . ?
O18 V6 O19 78.0(2) . . ?
O6 V6 O15 99.0(4) . . ?
O6 V6 O16 100.3(4) . . ?
O6 V6 O17 99.4(4) . . ?
O6 V6 O18 98.7(4) . . ?
O6 V6 O19 176.6(4) . . ?
O6' V6 O18 96.2(15) . . ?
O6' V6 O19 174.0(15) . . ?
V1 O7 V2 105.9(2) . . ?
C9 O7 V1 126.8(5) . . ?
C9 O7 V2 119.8(5) . . ?
V1 O8 V3 106.4(2) . . ?
C11 O8 V1 126.3(5) . . ?
C11 O8 V3 121.0(5) . . ?
V1 O9 V4 106.0(2) . . ?
C13 O9 V1 125.7(5) . . ?
C13 O9 V4 125.3(5) . . ?
V5 O10 V1 105.4(2) . . ?
C15 O10 V1 122.1(5) . . ?
C15 O10 V5 122.5(5) . . ?
V2 O11 V3 111.3(2) . . ?
C17 O11 V2 118.5(5) . . ?
C17 O11 V3 119.9(5) . . ?
V4 O12 V3 110.5(2) . . ?
C19 O12 V3 117.8(5) . . ?
C19 O12 V4 121.9(5) . . ?
V5 O13 V4 111.6(2) . . ?
C21 O13 V4 120.0(4) . . ?
C21 O13 V5 122.5(5) . . ?
V5 O14 V2 109.8(2) . . ?
C23 O14 V2 121.6(4) . . ?
C23 O14 V5 119.1(5) . . ?
V2 O15 V6 109.7(2) . . ?
C25 O15 V2 127.4(5) . . ?
C25 O15 V6 122.5(5) . . ?
V6 O16 V3 108.6(2) . . ?
C27 O16 V3 118.8(5) . . ?
C27 O16 V6 121.8(5) . . ?
V6 O17 V4 109.5(3) . . ?
C29 O17 V4 121.1(5) . . ?
C29 O17 V6 124.4(5) . . ?
V5 O18 V6 109.7(2) . . ?
C31 O18 V5 121.9(5) . . ?
C31 O18 V6 122.1(5) . . ?
V1 O19 V2 90.7(2) . . ?
V1 O19 V3 88.7(2) . . ?
V1 O19 V4 89.6(2) . . ?
V1 O19 V5 92.1(2) . . ?
V1 O19 V6 176.7(3) . . ?
V2 O19 V3 89.39(19) . . ?
V2 O19 V4 177.6(3) . . ?
V4 O19 V3 88.27(19) . . ?
V5 O19 V2 91.2(2) . . ?
V5 O19 V3 179.0(3) . . ?
V5 O19 V4 91.2(2) . . ?
V5 O19 V6 91.1(2) . . ?
V6 O19 V2 90.0(2) . . ?
V6 O19 V3 88.03(19) . . ?
V6 O19 V4 89.5(2) . . ?
P1 O1 V1 174.9(6) . . ?
O1 P1 C1 111.5(5) . . ?
O1 P1 C2 112.2(5) . . ?
O1 P1 C3 114.1(4) . . ?
C1 P1 C3 107.3(5) . . ?
C2 P1 C1 104.7(6) . . ?
C2 P1 C3 106.5(6) . . ?
C4 C3 P1 121.3(7) . . ?
C4 C3 C8 119.5(8) . . ?
C8 C3 P1 119.1(7) . . ?
C3 C4 C5 119.2(9) . . ?
C6 C5 C4 120.6(9) . . ?
C7 C6 C5 119.7(9) . . ?
C8 C7 C6 120.5(10) . . ?
C7 C8 C3 120.6(9) . . ?
P1' O6' V6 174(4) . . ?
O6' P1' C1' 110(2) . . ?
O6' P1' C2' 117(3) . . ?
O6' P1' C3' 113(2) . . ?
C1' P1' C3' 107.7(17) . . ?
C2' P1' C1' 103(2) . . ?
C2' P1' C3' 105.8(19) . . ?
C4' C3' P1' 119(2) . . ?
C8' C3' P1' 121(2) . . ?
C8' C3' C4' 119(2) . . ?
C5' C4' C3' 119(3) . . ?
C6' C5' C4' 120(3) . . ?
C7' C6' C5' 120(3) . . ?
C8' C7' C6' 120(3) . . ?
C7' C8' C3' 121(3) . . ?
O7 C9 C10 110.2(7) . . ?
O8 C11 C12 111.8(7) . . ?
O9 C13 C14 111.3(7) . . ?
O10 C15 C16 111.3(7) . . ?
O11 C17 C18 109.3(8) . . ?
O12 C19 C20 111.6(7) . . ?
O13 C21 C22 110.7(7) . . ?
O14 C23 C24 111.1(7) . . ?
O15 C25 C26 114.2(8) . . ?
O16 C27 C28 110.5(8) . . ?
O17 C29 C30 110.7(7) . . ?
O18 C31 C32 112.4(8) . . ?

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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O7 C9 C10 -130.3(7) . . . . ?
V1 O8 C11 C12 123.3(6) . . . . ?
V1 O9 C13 C14 92.9(8) . . . . ?
V1 O10 C15 C16 -136.0(6) . . . . ?
V2 O7 C9 C10 84.4(8) . . . . ?
V2 O11 C17 C18 116.6(9) . . . . ?
V2 O14 C23 C24 -74.3(7) . . . . ?
V2 O15 C25 C26 112.2(8) . . . . ?
V3 O8 C11 C12 -88.4(7) . . . . ?
V3 O11 C17 C18 -101.4(10) . . . . ?
V3 O12 C19 C20 -141.2(6) . . . . ?
V3 O16 C27 C28 -80.0(8) . . . . ?
V4 O9 C13 C14 -109.5(7) . . . . ?
V4 O12 C19 C20 76.1(8) . . . . ?
V4 O13 C21 C22 -112.5(7) . . . . ?
V4 O17 C29 C30 83.5(8) . . . . ?
V5 O10 C15 C16 83.6(8) . . . . ?
V5 O13 C21 C22 96.9(7) . . . . ?
V5 O14 C23 C24 142.8(5) . . . . ?
V5 O18 C31 C32 105.0(10) . . . . ?
V6 O15 C25 C26 -76.3(10) . . . . ?
V6 O16 C27 C28 139.8(6) . . . . ?
V6 O17 C29 C30 -124.2(7) . . . . ?
V6 O18 C31 C32 -105.7(10) . . . . ?
O1 P1 C3 C4 96.6(8) . . . . ?
O1 P1 C3 C8 -82.3(8) . . . . ?
P1 C3 C4 C5 -177.8(9) . . . . ?
P1 C3 C8 C7 177.8(8) . . . . ?
C1 P1 C3 C4 -27.4(9) . . . . ?
C1 P1 C3 C8 153.7(8) . . . . ?
C2 P1 C3 C4 -139.1(8) . . . . ?
C2 P1 C3 C8 42.0(9) . . . . ?
C3 C4 C5 C6 -0.4(17) . . . . ?
C4 C3 C8 C7 -1.1(14) . . . . ?
C4 C5 C6 C7 -0.3(18) . . . . ?
C5 C6 C7 C8 0.3(18) . . . . ?
C6 C7 C8 C3 0.4(16) . . . . ?
C8 C3 C4 C5 1.1(14) . . . . ?
O6' P1' C3' C4' 81(3) . . . . ?
O6' P1' C3' C8' -99(3) . . . . ?
P1' C3' C4' C5' -180.0(3) . . . . ?
P1' C3' C8' C7' 180.0(7) . . . . ?
C1' P1' C3' C4' -40(2) . . . . ?
C1' P1' C3' C8' 140(2) . . . . ?
C2' P1' C3' C4' -150(3) . . . . ?
C2' P1' C3' C8' 30(3) . . . . ?
C3' C4' C5' C6' 0.0(4) . . . . ?
C4' C3' C8' C7' 0.0(9) . . . . ?
C4' C5' C6' C7' 0.1(9) . . . . ?
C5' C6' C7' C8' -0.1(12) . . . . ?
C6' C7' C8' C3' 0.1(12) . . . . ?
C8' C3' C4' C5' 0.0(4) . . . . ?

_olex2_submission_original_sample_id matrm14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.599
_oxdiff_exptl_absorpt_empirical_full_min 0.375
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.703(9)
2 0.297(9)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matbp16
_database_code_depnum_ccdc_archive 'CCDC 1914252'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester 
United States of America
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_vrf_PLAT301_matbp16             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 4% 
RESPONSE: Two methoxy ligands are modeled as disordered over two
positions each: O9-C11, 0.67(3):0.33(3), O11-C13, 0.64(3):0.36(3).
;

_vrf_PLAT860_matbp16             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 26 
RESPONSE: The O--C bond lengths and anisotropic displacement
parameters were restrained to be similar, respectively, between
the two positions of each disordered ligand.
;

_audit_creation_date             2018-10-11
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H47 O19 P V6'
_chemical_formula_sum            'C20 H47 O19 P V6'
_chemical_formula_weight         928.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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'

_cell_length_a                   33.3410(3)
_cell_length_b                   10.76690(10)
_cell_length_c                   20.2152(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.6080(10)
_cell_angle_gamma                90
_cell_volume                     7249.32(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22439
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.5760
_cell_measurement_theta_min      2.6810
_shelx_estimated_absorpt_T_max   0.529
_shelx_estimated_absorpt_T_min   0.088
_exptl_absorpt_coefficient_mu    13.517
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14089
_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_absorpt_special_details   ?
_exptl_crystal_colour            red-green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.054
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34073
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.865
_diffrn_reflns_theta_min         2.653
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  21.00   0.50    0.68    --  -49.75  38.00 -90.00  154
  2  ω    -57.00  21.00   0.50    0.68    --  -49.75  38.00-180.00  156
  3  ω    -70.00 -45.00   0.50    0.68    --  -49.75 118.00-146.00   50
  4  ω     75.00 100.00   0.50    0.68    --   49.75 160.00   5.00   50
  5  ω     51.00  76.00   0.50    0.68    --   49.75-118.00 126.00   50
  6  ω   -108.00 -83.00   0.50    0.68    --  -49.75-160.00 -25.00   50
  7  ω   -110.00 -85.00   0.50    0.68    --  -49.75-118.00 126.00   50
  8  ω   -116.00 -70.00   0.50    0.68    --  -49.75-125.00 150.00   92
  9  ω   -118.00 -90.00   0.50    0.68    --  -49.75-125.00 -90.00   56
 10  ω   -116.00 -71.00   0.50    0.68    --  -49.75-125.00-180.00   90
 11  ω    -74.00 -49.00   0.50    2.71    --  -84.25 118.00-146.00   50
 12  ω   -140.00-115.00   0.50    2.71    --  -84.25-118.00 126.00   50
 13  ω   -121.00 -96.00   0.50    2.71    --  -84.25-160.00 -25.00   50
 14  ω    116.00 160.00   0.50    2.71    --  105.75 160.00   5.00   88
 15  ω    116.00 143.00   0.50    2.71    --  105.75 118.00-146.00   54
 16  ω    109.00 135.00   0.50    2.71    --  105.75  15.00 -90.00   52
 17  ω     59.00  90.00   0.50    2.71    --  105.75 -45.00 -60.00   62
 18  ω     47.00  77.00   0.50    2.71    --  105.75 -15.00 -30.00   60
 19  ω     38.00  72.00   0.50    2.71    --  105.75 -30.00   0.00   68
 20  ω     34.00  74.00   0.50    2.71    --  105.75 -15.00  30.00   80
 21  ω     61.00  94.00   0.50    2.71    --  105.75 -77.00  90.00   66
 22  ω     72.00 113.00   0.50    2.71    --  105.75-118.00 126.00   82
 23  ω     81.00 107.00   0.50    2.71    --  105.75 -94.00 150.00   52
 24  ω     36.00 125.00   0.50    2.71    --  105.75 -77.00 120.00  178
 25  ω     56.00  90.00   0.50    2.71    --  105.75 -45.00 150.00   68
 26  ω     46.00  71.00   0.50    2.71    --  105.75 -15.00 120.00   50
 27  ω     35.00  90.00   0.50    2.71    --  105.75 -45.00  90.00  110
 28  ω     35.00  60.00   0.50    2.71    --  105.75 -94.00 150.00   50
 29  ω     35.00  78.00   0.50    2.71    --  105.75 -45.00 120.00   86
 30  ω     34.00  68.00   0.50    2.71    --  105.75 -30.00  30.00   68
 31  ω     36.00  63.00   0.50    2.71    --  105.75 -30.00 -30.00   54
 32  ω     37.00  68.00   0.50    2.71    --  105.75 -30.00 -60.00   62
 33  ω     37.00  63.00   0.50    2.71    --  105.75 -15.00 -90.00   52
 34  ω     34.00  69.00   0.50    2.71    --  105.75 -15.00-120.00   70
 35  ω     43.00  82.00   0.50    2.71    --  105.75 -45.00-180.00   78
 36  ω     70.00  95.00   0.50    2.71    --  105.75-160.00 -25.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451381000
_diffrn_orient_matrix_UB_12      0.0193998000
_diffrn_orient_matrix_UB_13      -0.0163977000
_diffrn_orient_matrix_UB_21      0.0075969000
_diffrn_orient_matrix_UB_22      -0.0079249000
_diffrn_orient_matrix_UB_23      -0.0744919000
_diffrn_orient_matrix_UB_31      -0.0066025000
_diffrn_orient_matrix_UB_32      -0.1415533000
_diffrn_orient_matrix_UB_33      0.0018881000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6869
_reflns_number_total             7553
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7553
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0720P)²+13.3859P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1188
_refine_special_details          
;
Two methoxy ligands are modeled as disordered over two positions
each: O9-C11, 0.67(3):0.33(3), O11-C13, 0.64(3):0.36(3). The O--C
bond lengths and anisotropic displacement parameters were restrained
to be similar, respectively, between the two positions of each
disordered ligand.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O9-C11' \\sim O9-C11
 with sigma of 0.01
 O11-C13' \\sim O11-C13
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O9 \\sim C11 \\sim C11': within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C13 \\sim C13': within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
4. Others
 Sof(C11')=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
 Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(2)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C11'(H11D,H11E,H11F), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C13'(H13D,H13E,H13F), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
V1 V 0.63613(2) 0.71748(4) 0.70389(2) 0.01891(11) Uani 1 1 d . . . . .
V2 V 0.60960(2) 0.43596(4) 0.70343(2) 0.02421(12) Uani 1 1 d . . . . .
V3 V 0.56811(2) 0.63447(4) 0.60097(2) 0.02453(12) Uani 1 1 d . . . . .
V4 V 0.65581(2) 0.71955(4) 0.55194(2) 0.02456(12) Uani 1 1 d . . . . .
V5 V 0.69878(2) 0.52049(4) 0.65644(2) 0.02251(12) Uani 1 1 d . . . . .
V6 V 0.62991(2) 0.42562(4) 0.54690(2) 0.02406(12) Uani 1 1 d . . . . .
P1 P 0.63941(2) 0.94537(6) 0.83042(3) 0.02300(15) Uani 1 1 d . . . . .
O1 O 0.63823(6) 0.85130(17) 0.77543(9) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.59181(8) 0.3390(2) 0.75489(10) 0.0396(5) Uani 1 1 d . . . . .
O3 O 0.52308(6) 0.6736(2) 0.58137(10) 0.0357(5) Uani 1 1 d . . . . .
O4 O 0.66876(7) 0.8184(2) 0.49778(10) 0.0358(5) Uani 1 1 d . . . . .
O5 O 0.74429(6) 0.48244(19) 0.67510(10) 0.0327(4) Uani 1 1 d . . . . .
O6 O 0.62543(7) 0.3234(2) 0.48961(10) 0.0347(5) Uani 1 1 d . . . . .
O7 O 0.61470(6) 0.58879(17) 0.76046(8) 0.0245(4) Uani 1 1 d . . . . .
O8 O 0.57862(5) 0.75350(18) 0.67166(9) 0.0255(4) Uani 1 1 d . . . . .
O9 O 0.65327(6) 0.82737(17) 0.63282(9) 0.0259(4) Uani 1 1 d D U . . .
O10 O 0.69087(5) 0.66036(16) 0.72119(9) 0.0226(4) Uani 1 1 d . . . . .
O11 O 0.55708(6) 0.51034(19) 0.66559(9) 0.0280(4) Uani 1 1 d D . . . .
O12 O 0.59546(6) 0.74265(19) 0.54252(9) 0.0289(4) Uani 1 1 d . . . . .
O13 O 0.70720(6) 0.65051(18) 0.58722(9) 0.0257(4) Uani 1 1 d . . . . .
O14 O 0.66868(6) 0.41042(17) 0.71665(9) 0.0270(4) Uani 1 1 d . . . . .
O15 O 0.61015(6) 0.32912(18) 0.62308(9) 0.0300(4) Uani 1 1 d . . . . .
O16 O 0.57455(6) 0.5048(2) 0.53659(9) 0.0291(4) Uani 1 1 d . . . . .
O17 O 0.65091(6) 0.56739(19) 0.49625(9) 0.0279(4) Uani 1 1 d . . . . .
O18 O 0.68513(6) 0.39855(18) 0.58425(9) 0.0278(4) Uani 1 1 d . . . . .
O19 O 0.63158(5) 0.58129(16) 0.62970(8) 0.0207(4) Uani 1 1 d . . . . .
C1 C 0.66940(9) 0.8970(3) 0.90138(14) 0.0304(6) Uani 1 1 d . . . . .
H1A H 0.659596 0.819063 0.917084 0.046 Uiso 1 1 calc GR . . . .
H1B H 0.667928 0.958351 0.935647 0.046 Uiso 1 1 calc GR . . . .
H1C H 0.696791 0.887667 0.889489 0.046 Uiso 1 1 calc GR . . . .
C2 C 0.66056(9) 1.0901(3) 0.80609(16) 0.0340(6) Uani 1 1 d . . . . .
H2A H 0.687873 1.077454 0.794573 0.051 Uiso 1 1 calc GR . . . .
H2B H 0.659823 1.148021 0.842121 0.051 Uiso 1 1 calc GR . . . .
H2C H 0.645321 1.122517 0.768518 0.051 Uiso 1 1 calc GR . . . .
C3 C 0.58984(8) 0.9780(2) 0.85787(13) 0.0251(5) Uani 1 1 d . . . . .
C4 C 0.57208(8) 0.8991(3) 0.90312(13) 0.0272(5) Uani 1 1 d . . . . .
H4 H 0.586441 0.831740 0.920625 0.033 Uiso 1 1 calc R . . . .
C5 C 0.53338(9) 0.9205(3) 0.92200(16) 0.0335(6) Uani 1 1 d . . . . .
H5 H 0.521788 0.867517 0.952023 0.040 Uiso 1 1 calc R . . . .
C6 C 0.51177(9) 1.0209(3) 0.89630(17) 0.0390(7) Uani 1 1 d . . . . .
H6 H 0.485765 1.035415 0.909203 0.047 Uiso 1 1 calc R . . . .
C7 C 0.52902(10) 1.0997(3) 0.85130(18) 0.0419(7) Uani 1 1 d . . . . .
H7 H 0.514354 1.166296 0.833659 0.050 Uiso 1 1 calc R . . . .
C8 C 0.56791(10) 1.0798(3) 0.83246(16) 0.0356(7) Uani 1 1 d . . . . .
H8 H 0.579475 1.134005 0.802977 0.043 Uiso 1 1 calc R . . . .
C9 C 0.60245(10) 0.5946(3) 0.82598(14) 0.0356(7) Uani 1 1 d . . . . .
H9A H 0.619126 0.652525 0.850682 0.053 Uiso 1 1 calc GR . . . .
H9B H 0.604876 0.513928 0.845943 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.574996 0.621449 0.826072 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.54750(10) 0.7912(4) 0.71291(17) 0.0470(9) Uani 1 1 d . . . . .
H10A H 0.541389 0.724681 0.742427 0.070 Uiso 1 1 calc GR . . . .
H10B H 0.523970 0.811768 0.685995 0.070 Uiso 1 1 calc GR . . . .
H10C H 0.556094 0.862630 0.738191 0.070 Uiso 1 1 calc GR . . . .
C11 C 0.6650(5) 0.9547(7) 0.6372(5) 0.046(2) Uani 0.67(3) 1 d D U P A 1
H11A H 0.642542 1.004065 0.649567 0.069 Uiso 0.67(3) 1 calc GR . P A 1
H11B H 0.673746 0.982116 0.595039 0.069 Uiso 0.67(3) 1 calc GR . P A 1
H11C H 0.686553 0.963650 0.669973 0.069 Uiso 0.67(3) 1 calc GR . P A 1
C11' C 0.6799(7) 0.929(2) 0.6469(10) 0.046(3) Uani 0.33(3) 1 d D U P A 2
H11D H 0.665837 0.993465 0.669201 0.069 Uiso 0.33(3) 1 calc GR . P A 2
H11E H 0.689557 0.961162 0.606246 0.069 Uiso 0.33(3) 1 calc GR . P A 2
H11F H 0.702212 0.901209 0.674719 0.069 Uiso 0.33(3) 1 calc GR . P A 2
C12 C 0.71876(9) 0.7014(3) 0.77194(15) 0.0318(6) Uani 1 1 d . . . . .
H12A H 0.722679 0.789390 0.767992 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.743923 0.659516 0.767617 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.708494 0.683031 0.814452 0.048 Uiso 1 1 calc GR . . . .
C13 C 0.5213(2) 0.4396(10) 0.6585(7) 0.052(2) Uani 0.64(3) 1 d D U P B 1
H13A H 0.520589 0.397215 0.616649 0.077 Uiso 0.64(3) 1 calc GR . P B 1
H13B H 0.498547 0.493701 0.660316 0.077 Uiso 0.64(3) 1 calc GR . P B 1
H13C H 0.520681 0.379789 0.693647 0.077 Uiso 0.64(3) 1 calc GR . P B 1
C13' C 0.5190(3) 0.474(2) 0.6861(13) 0.057(4) Uani 0.36(3) 1 d D U P B 2
H13D H 0.502494 0.449298 0.648264 0.086 Uiso 0.36(3) 1 calc GR . P B 2
H13E H 0.506627 0.542299 0.707853 0.086 Uiso 0.36(3) 1 calc GR . P B 2
H13F H 0.521978 0.405347 0.716325 0.086 Uiso 0.36(3) 1 calc GR . P B 2
C14 C 0.58024(12) 0.8651(4) 0.5278(2) 0.0551(10) Uani 1 1 d . . . . .
H14A H 0.552021 0.860302 0.516376 0.083 Uiso 1 1 calc GR . . . .
H14B H 0.594022 0.899259 0.491338 0.083 Uiso 1 1 calc GR . . . .
H14C H 0.584522 0.917357 0.565964 0.083 Uiso 1 1 calc GR . . . .
C15 C 0.74097(10) 0.7295(4) 0.59512(18) 0.0447(8) Uani 1 1 d . . . . .
H15A H 0.739871 0.791537 0.560991 0.067 Uiso 1 1 calc GR . . . .
H15B H 0.765068 0.681435 0.592063 0.067 Uiso 1 1 calc GR . . . .
H15C H 0.740884 0.769049 0.637667 0.067 Uiso 1 1 calc GR . . . .
C16 C 0.68423(11) 0.4033(3) 0.78352(14) 0.0366(7) Uani 1 1 d . . . . .
H16A H 0.684001 0.484410 0.803179 0.055 Uiso 1 1 calc GR . . . .
H16B H 0.711265 0.372446 0.784249 0.055 Uiso 1 1 calc GR . . . .
H16C H 0.667876 0.348108 0.808111 0.055 Uiso 1 1 calc GR . . . .
C17 C 0.58377(18) 0.2302(4) 0.6117(2) 0.0747(16) Uani 1 1 d . . . . .
H17A H 0.597049 0.165521 0.588431 0.112 Uiso 1 1 calc GR . . . .
H17B H 0.560746 0.258194 0.585616 0.112 Uiso 1 1 calc GR . . . .
H17C H 0.575332 0.198721 0.653291 0.112 Uiso 1 1 calc GR . . . .
C18 C 0.55698(10) 0.5205(4) 0.47110(15) 0.0423(8) Uani 1 1 d . . . . .
H18A H 0.530417 0.554078 0.473697 0.063 Uiso 1 1 calc GR . . . .
H18B H 0.555594 0.441614 0.449030 0.063 Uiso 1 1 calc GR . . . .
H18C H 0.573158 0.576524 0.446705 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.68347(10) 0.5407(3) 0.45485(15) 0.0357(7) Uani 1 1 d . . . . .
H19A H 0.688440 0.611420 0.427487 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.676720 0.470411 0.427330 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.707128 0.522343 0.481945 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.69871(12) 0.2730(3) 0.59426(18) 0.0442(8) Uani 1 1 d . . . . .
H20A H 0.727373 0.272310 0.601344 0.066 Uiso 1 1 calc GR . . . .
H20B H 0.691323 0.224199 0.555867 0.066 Uiso 1 1 calc GR . . . .
H20C H 0.686495 0.238582 0.632264 0.066 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.0403(19) . ?
V1 O7 1.9525(18) . ?
V1 O8 2.0342(19) . ?
V1 O9 1.9661(18) . ?
V1 O10 1.9426(19) . ?
V1 O19 2.0982(17) . ?
V2 O2 1.606(2) . ?
V2 O7 2.0120(19) . ?
V2 O11 2.042(2) . ?
V2 O14 1.995(2) . ?
V2 O15 1.9911(19) . ?
V2 O19 2.3035(17) . ?
V3 O3 1.592(2) . ?
V3 O8 1.940(2) . ?
V3 O11 1.916(2) . ?
V3 O12 1.919(2) . ?
V3 O16 1.927(2) . ?
V3 O19 2.2429(18) . ?
V4 O4 1.600(2) . ?
V4 O9 2.0101(19) . ?
V4 O12 2.028(2) . ?
V4 O13 1.9712(19) . ?
V4 O17 1.990(2) . ?
V4 O19 2.3357(17) . ?
V5 O5 1.600(2) . ?
V5 O10 2.0204(18) . ?
V5 O13 2.0080(19) . ?
V5 O14 2.001(2) . ?
V5 O18 2.0001(19) . ?
V5 O19 2.3730(18) . ?
V6 O6 1.600(2) . ?
V6 O15 1.994(2) . ?
V6 O16 2.035(2) . ?
V6 O17 1.983(2) . ?
V6 O18 1.979(2) . ?
V6 O19 2.3675(17) . ?
P1 O1 1.5032(19) . ?
P1 C1 1.788(3) . ?
P1 C2 1.789(3) . ?
P1 C3 1.802(3) . ?
O7 C9 1.405(3) . ?
O8 C10 1.420(4) . ?
O9 C11 1.428(5) . ?
O9 C11' 1.431(8) . ?
O10 C12 1.423(3) . ?
O11 C13 1.416(5) . ?
O11 C13' 1.409(8) . ?
O12 C14 1.439(4) . ?
O13 C15 1.414(4) . ?
O14 C16 1.428(3) . ?
O15 C17 1.394(4) . ?
O16 C18 1.433(3) . ?
O17 C19 1.430(4) . ?
O18 C20 1.437(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.399(4) . ?
C3 C8 1.403(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.387(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
O1 V1 O19 177.78(8) . . ?
O7 V1 O1 95.03(8) . . ?
O7 V1 O8 87.60(8) . . ?
O7 V1 O9 168.91(8) . . ?
O7 V1 O19 84.62(7) . . ?
O8 V1 O1 95.39(8) . . ?
O8 V1 O19 82.40(7) . . ?
O9 V1 O1 95.23(8) . . ?
O9 V1 O8 87.26(8) . . ?
O9 V1 O19 84.96(7) . . ?
O10 V1 O1 95.41(8) . . ?
O10 V1 O7 92.05(8) . . ?
O10 V1 O8 169.18(8) . . ?
O10 V1 O9 91.15(8) . . ?
O10 V1 O19 86.80(7) . . ?
O2 V2 O7 100.63(10) . . ?
O2 V2 O11 99.32(11) . . ?
O2 V2 O14 102.42(11) . . ?
O2 V2 O15 99.80(10) . . ?
O2 V2 O19 176.62(11) . . ?
O7 V2 O11 86.71(8) . . ?
O7 V2 O19 78.12(7) . . ?
O11 V2 O19 77.52(7) . . ?
O14 V2 O7 88.79(8) . . ?
O14 V2 O11 158.25(8) . . ?
O14 V2 O19 80.74(7) . . ?
O15 V2 O7 159.44(8) . . ?
O15 V2 O11 87.74(9) . . ?
O15 V2 O14 89.08(8) . . ?
O15 V2 O19 81.35(7) . . ?
O3 V3 O8 98.34(10) . . ?
O3 V3 O11 98.40(10) . . ?
O3 V3 O12 98.92(10) . . ?
O3 V3 O16 99.00(10) . . ?
O3 V3 O19 179.21(10) . . ?
O8 V3 O19 80.87(7) . . ?
O11 V3 O8 89.57(8) . . ?
O11 V3 O12 162.65(8) . . ?
O11 V3 O16 89.18(9) . . ?
O11 V3 O19 81.58(7) . . ?
O12 V3 O8 88.72(9) . . ?
O12 V3 O16 87.33(9) . . ?
O12 V3 O19 81.10(7) . . ?
O16 V3 O8 162.61(8) . . ?
O16 V3 O19 81.79(7) . . ?
O4 V4 O9 101.25(10) . . ?
O4 V4 O12 98.73(10) . . ?
O4 V4 O13 103.96(10) . . ?
O4 V4 O17 100.28(10) . . ?
O4 V4 O19 175.34(10) . . ?
O9 V4 O12 85.82(8) . . ?
O9 V4 O19 77.99(7) . . ?
O12 V4 O19 76.65(7) . . ?
O13 V4 O9 89.52(8) . . ?
O13 V4 O12 157.31(8) . . ?
O13 V4 O17 86.66(8) . . ?
O13 V4 O19 80.66(7) . . ?
O17 V4 O9 158.43(8) . . ?
O17 V4 O12 89.56(8) . . ?
O17 V4 O19 80.44(7) . . ?
O5 V5 O10 100.86(9) . . ?
O5 V5 O13 100.47(10) . . ?
O5 V5 O14 101.62(10) . . ?
O5 V5 O18 100.71(9) . . ?
O5 V5 O19 178.76(9) . . ?
O10 V5 O19 78.01(7) . . ?
O13 V5 O10 87.61(8) . . ?
O13 V5 O19 79.01(7) . . ?
O14 V5 O10 87.91(8) . . ?
O14 V5 O13 157.91(8) . . ?
O14 V5 O19 78.90(7) . . ?
O18 V5 O10 158.42(8) . . ?
O18 V5 O13 89.06(8) . . ?
O18 V5 O14 87.20(8) . . ?
O18 V5 O19 80.42(7) . . ?
O6 V6 O15 100.21(10) . . ?
O6 V6 O16 99.19(10) . . ?
O6 V6 O17 100.33(10) . . ?
O6 V6 O18 103.25(10) . . ?
O6 V6 O19 175.77(9) . . ?
O15 V6 O16 88.12(9) . . ?
O15 V6 O19 79.68(7) . . ?
O16 V6 O19 76.59(7) . . ?
O17 V6 O15 159.45(8) . . ?
O17 V6 O16 87.98(8) . . ?
O17 V6 O19 79.78(7) . . ?
O18 V6 O15 87.88(9) . . ?
O18 V6 O16 157.56(8) . . ?
O18 V6 O17 88.06(8) . . ?
O18 V6 O19 80.97(7) . . ?
O1 P1 C1 113.07(12) . . ?
O1 P1 C2 112.39(13) . . ?
O1 P1 C3 111.45(12) . . ?
C1 P1 C2 105.14(15) . . ?
C1 P1 C3 107.29(13) . . ?
C2 P1 C3 107.07(14) . . ?
P1 O1 V1 177.38(13) . . ?
V1 O7 V2 105.57(8) . . ?
C9 O7 V1 130.55(18) . . ?
C9 O7 V2 123.80(17) . . ?
V3 O8 V1 104.24(9) . . ?
C10 O8 V1 124.74(18) . . ?
C10 O8 V3 120.62(19) . . ?
V1 O9 V4 105.74(8) . . ?
C11 O9 V1 128.3(4) . . ?
C11 O9 V4 125.7(4) . . ?
C11' O9 V1 120.9(9) . . ?
C11' O9 V4 123.7(7) . . ?
V1 O10 V5 105.58(8) . . ?
C12 O10 V1 127.52(17) . . ?
C12 O10 V5 126.74(17) . . ?
V3 O11 V2 109.93(9) . . ?
C13 O11 V2 122.0(4) . . ?
C13 O11 V3 119.5(4) . . ?
C13' O11 V2 123.3(8) . . ?
C13' O11 V3 126.8(8) . . ?
V3 O12 V4 111.41(9) . . ?
C14 O12 V3 120.7(2) . . ?
C14 O12 V4 118.1(2) . . ?
V4 O13 V5 111.62(9) . . ?
C15 O13 V4 119.2(2) . . ?
C15 O13 V5 118.44(18) . . ?
V2 O14 V5 110.88(9) . . ?
C16 O14 V2 116.62(19) . . ?
C16 O14 V5 115.93(18) . . ?
V2 O15 V6 110.15(9) . . ?
C17 O15 V2 123.1(2) . . ?
C17 O15 V6 119.9(2) . . ?
V3 O16 V6 111.25(9) . . ?
C18 O16 V3 119.0(2) . . ?
C18 O16 V6 118.35(18) . . ?
V6 O17 V4 111.31(9) . . ?
C19 O17 V4 116.84(17) . . ?
C19 O17 V6 116.29(18) . . ?
V6 O18 V5 111.01(9) . . ?
C20 O18 V5 117.06(18) . . ?
C20 O18 V6 118.29(19) . . ?
V1 O19 V2 91.55(6) . . ?
V1 O19 V3 92.49(7) . . ?
V1 O19 V4 91.13(6) . . ?
V1 O19 V5 89.60(6) . . ?
V1 O19 V6 177.14(9) . . ?
V2 O19 V4 176.72(9) . . ?
V2 O19 V5 89.43(6) . . ?
V2 O19 V6 88.77(6) . . ?
V3 O19 V2 90.96(6) . . ?
V3 O19 V4 90.81(6) . . ?
V3 O19 V5 177.86(9) . . ?
V3 O19 V6 90.35(6) . . ?
V4 O19 V5 88.69(6) . . ?
V4 O19 V6 88.46(6) . . ?
V6 O19 V5 87.56(6) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 P1 120.3(2) . . ?
C4 C3 C8 119.0(3) . . ?
C8 C3 P1 120.7(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 119.9(3) . . ?
C7 C8 H8 120.0 . . ?
O7 C9 H9A 109.5 . . ?
O7 C9 H9B 109.5 . . ?
O7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O8 C10 H10A 109.5 . . ?
O8 C10 H10B 109.5 . . ?
O8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O9 C11 H11A 109.5 . . ?
O9 C11 H11B 109.5 . . ?
O9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O9 C11' H11D 109.5 . . ?
O9 C11' H11E 109.5 . . ?
O9 C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
O10 C12 H12A 109.5 . . ?
O10 C12 H12B 109.5 . . ?
O10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O11 C13 H13A 109.5 . . ?
O11 C13 H13B 109.5 . . ?
O11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O11 C13' H13D 109.5 . . ?
O11 C13' H13E 109.5 . . ?
O11 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
O12 C14 H14A 109.5 . . ?
O12 C14 H14B 109.5 . . ?
O12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O13 C15 H15A 109.5 . . ?
O13 C15 H15B 109.5 . . ?
O13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O14 C16 H16A 109.5 . . ?
O14 C16 H16B 109.5 . . ?
O14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O15 C17 H17A 109.5 . . ?
O15 C17 H17B 109.5 . . ?
O15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O16 C18 H18A 109.5 . . ?
O16 C18 H18B 109.5 . . ?
O16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O17 C19 H19A 109.5 . . ?
O17 C19 H19B 109.5 . . ?
O17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O18 C20 H20A 109.5 . . ?
O18 C20 H20B 109.5 . . ?
O18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C3 C4 C5 -177.0(2) . . . . ?
P1 C3 C8 C7 176.4(3) . . . . ?
O1 P1 C3 C4 82.3(2) . . . . ?
O1 P1 C3 C8 -95.3(2) . . . . ?
C1 P1 C3 C4 -42.0(2) . . . . ?
C1 P1 C3 C8 140.4(2) . . . . ?
C2 P1 C3 C4 -154.4(2) . . . . ?
C2 P1 C3 C8 28.0(3) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C3 C8 C7 -1.2(5) . . . . ?
C4 C5 C6 C7 0.3(5) . . . . ?
C5 C6 C7 C8 -0.9(5) . . . . ?
C6 C7 C8 C3 1.3(5) . . . . ?
C8 C3 C4 C5 0.6(4) . . . . ?

_olex2_submission_original_sample_id matbp16
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.961
_oxdiff_exptl_absorpt_empirical_full_min 0.499
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matbp25
_database_code_depnum_ccdc_archive 'CCDC 1914254'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester 
United States of America
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;
_audit_creation_date             2019-02-03
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H51 O19 P V6'
_chemical_formula_sum            'C30 H51 O19 P V6'
_chemical_formula_weight         1052.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.72880(10)
_cell_length_b                   16.00950(10)
_cell_length_c                   18.8692(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4147.28(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24647
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      77.0820
_cell_measurement_theta_min      3.6100
_shelx_estimated_absorpt_T_max   0.318
_shelx_estimated_absorpt_T_min   0.107
_exptl_absorpt_coefficient_mu    11.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29774
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow-brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.125
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38388
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         77.966
_diffrn_reflns_theta_min         3.621
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -120.00 -55.00   0.50    0.25    --  -49.75 -37.00-174.00  130
  2  ω    -55.00  20.00   0.50    0.25    --  -49.75  37.00 -18.00  150
  3  ω     42.00  91.00   0.50    0.25    --   49.75  37.00 -18.00   98
  4  ω    -22.00  21.00   0.50    0.25    --   49.75 -37.00-174.00   86
  5  ω   -141.00-116.00   0.50    1.01    --  -84.25 -37.00-174.00   50
  6  ω    -54.00 -29.00   0.50    1.01    --  -84.25  37.00 -18.00   50
  7  ω    117.00 143.00   0.50    1.01    --  105.75  37.00 -18.00   52
  8  ω     41.00  67.00   0.50    1.01    --  105.75 -37.00-174.00   52
  9  ω   -121.00 -95.00   0.50    0.25    --  -49.75-125.00 -30.00   52
 10  ω     45.00  95.00   0.50    0.25    --   49.75-125.00-180.00  100
 11  ω     33.00  64.00   0.50    1.01    --  105.75 -15.00   0.00   62
 12  ω     42.00  67.00   0.50    1.01    --  105.75 -30.00  60.00   50
 13  ω     42.00 113.00   0.50    1.01    --  105.75-125.00 120.00  142
 14  ω     38.00  69.00   0.50    1.01    --  105.75 -30.00 150.00   62
 15  ω     99.00 176.00   0.50    1.01    --  105.75  15.00 -90.00  154
 16  ω     41.00  82.00   0.50    1.01    --  105.75 -15.00  60.00   82
 17  ω     87.00 117.00   0.50    1.01    --  105.75 -61.00 -30.00   60
 18  ω     34.00  82.00   0.50    1.01    --  105.75 -15.00-150.00   96
 19  ω     34.00  59.00   0.50    1.01    --  105.75 -45.00 -30.00   50
 20  ω    102.00 169.00   0.50    1.01    --  105.75  30.00  30.00  134
 21  ω     41.00  67.00   0.50    1.01    --  105.75 -94.00   0.00   52
 22  ω     77.00 107.00   0.50    1.01    --  105.75 -94.00   0.00   60
 23  ω     39.00  88.00   0.50    1.01    --  105.75 -45.00  60.00   98
 24  ω     42.00  77.00   0.50    1.01    --  105.75 -15.00 -30.00   70
 25  ω     86.00 178.00   0.50    1.01    --  105.75  77.00  90.00  184
 26  ω     38.00  82.00   0.50    1.01    --  105.75 -15.00 120.00   88
 27  ω     44.00  69.00   0.50    1.01    --  105.75 -45.00  90.00   50
 28  ω     35.00  87.00   0.50    1.01    --  105.75 -45.00   0.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0936006000
_diffrn_orient_matrix_UB_12      -0.0527281000
_diffrn_orient_matrix_UB_13      -0.0042987000
_diffrn_orient_matrix_UB_21      -0.0567048000
_diffrn_orient_matrix_UB_22      -0.0696502000
_diffrn_orient_matrix_UB_23      -0.0383248000
_diffrn_orient_matrix_UB_31      0.0246259000
_diffrn_orient_matrix_UB_32      0.0403887000
_diffrn_orient_matrix_UB_33      -0.0719797000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                8252
_reflns_number_total             8699
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Flack x determined using 3421 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.090
_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)+(0.0677P)²+2.2501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
V1 V 0.51076(5) 0.51509(5) 0.34985(4) 0.01815(16) Uani 1 1 d . . . . .
V2 V 0.55396(7) 0.42795(5) 0.49589(4) 0.02587(19) Uani 1 1 d . . . . .
V3 V 0.65549(6) 0.36180(5) 0.34654(5) 0.02399(18) Uani 1 1 d . . . . .
V4 V 0.72889(6) 0.55471(5) 0.31424(4) 0.02343(18) Uani 1 1 d . . . . .
V5 V 0.62830(7) 0.61926(5) 0.46196(4) 0.02513(19) Uani 1 1 d . . . . .
V6 V 0.78226(7) 0.46549(6) 0.46345(5) 0.0300(2) Uani 1 1 d . . . . .
P1 P 0.29158(8) 0.51667(7) 0.25582(6) 0.0222(2) Uani 1 1 d . . . . .
O1 O 0.3830(2) 0.5364(2) 0.29669(18) 0.0236(7) Uani 1 1 d . . . . .
O2 O 0.4990(3) 0.3816(3) 0.5598(2) 0.0381(9) Uani 1 1 d . . . . .
O3 O 0.6676(3) 0.2731(2) 0.3091(2) 0.0334(8) Uani 1 1 d . . . . .
O4 O 0.7937(3) 0.5987(2) 0.2549(2) 0.0337(8) Uani 1 1 d . . . . .
O5 O 0.6225(4) 0.7065(2) 0.5029(2) 0.0381(9) Uani 1 1 d . . . . .
O6 O 0.8803(3) 0.4479(3) 0.5052(2) 0.0434(10) Uani 1 1 d . . . . .
O7 O 0.4455(2) 0.4594(2) 0.43071(18) 0.0246(7) Uani 1 1 d . . . . .
O8 O 0.5346(2) 0.4061(2) 0.30255(18) 0.0231(7) Uani 1 1 d . . . . .
O9 O 0.5937(2) 0.5672(2) 0.27724(17) 0.0211(6) Uani 1 1 d . . . . .
O10 O 0.5079(2) 0.6216(2) 0.40270(18) 0.0232(7) Uani 1 1 d . . . . .
O11 O 0.5786(3) 0.3311(2) 0.4317(2) 0.0278(7) Uani 1 1 d . . . . .
O12 O 0.7294(2) 0.4359(2) 0.28021(19) 0.0264(7) Uani 1 1 d . . . . .
O13 O 0.7039(2) 0.6542(2) 0.37607(18) 0.0255(7) Uani 1 1 d . . . . .
O14 O 0.5576(3) 0.5454(2) 0.53100(18) 0.0303(8) Uani 1 1 d . . . . .
O15 O 0.6930(3) 0.4170(2) 0.53050(19) 0.0321(8) Uani 1 1 d . . . . .
O16 O 0.7735(3) 0.3627(2) 0.4112(2) 0.0316(8) Uani 1 1 d . . . . .
O17 O 0.8362(2) 0.5195(3) 0.3820(2) 0.0319(8) Uani 1 1 d . . . . .
O18 O 0.7543(3) 0.5732(2) 0.50409(19) 0.0335(8) Uani 1 1 d . . . . .
O19 O 0.6423(2) 0.4937(2) 0.40557(17) 0.0207(6) Uani 1 1 d . . . . .
C1 C 0.2343(4) 0.4229(3) 0.2898(3) 0.0266(10) Uani 1 1 d . . . . .
C2 C 0.2919(4) 0.3606(3) 0.3197(3) 0.0331(11) Uani 1 1 d . . . . .
H2 H 0.360878 0.364719 0.317937 0.040 Uiso 1 1 calc R . . . .
C3 C 0.2483(4) 0.2925(3) 0.3521(4) 0.0389(13) Uani 1 1 d . . . . .
H3 H 0.287679 0.249458 0.371475 0.047 Uiso 1 1 calc R . . . .
C4 C 0.1487(5) 0.2868(4) 0.3563(4) 0.0433(14) Uani 1 1 d . . . . .
H4 H 0.118968 0.241834 0.381129 0.052 Uiso 1 1 calc R . . . .
C5 C 0.0927(5) 0.3469(4) 0.3242(5) 0.0529(19) Uani 1 1 d . . . . .
H5 H 0.023733 0.341648 0.324750 0.063 Uiso 1 1 calc R . . . .
C6 C 0.1347(4) 0.4146(4) 0.2912(4) 0.0427(15) Uani 1 1 d . . . . .
H6 H 0.094712 0.455625 0.269364 0.051 Uiso 1 1 calc R . . . .
C7 C 0.3140(3) 0.5045(3) 0.1620(3) 0.0249(9) Uani 1 1 d . . . . .
C8 C 0.3130(4) 0.4264(4) 0.1294(3) 0.0331(11) Uani 1 1 d . . . . .
H8 H 0.293254 0.378591 0.155522 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3404(5) 0.4181(4) 0.0594(3) 0.0386(13) Uani 1 1 d . . . . .
H9 H 0.339711 0.364758 0.037301 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3686(4) 0.4875(4) 0.0218(3) 0.0386(13) Uani 1 1 d . . . . .
H10 H 0.388298 0.481522 -0.026150 0.046 Uiso 1 1 calc R . . . .
C11 C 0.3688(4) 0.5656(4) 0.0526(3) 0.0380(12) Uani 1 1 d . . . . .
H11 H 0.387058 0.613141 0.025569 0.046 Uiso 1 1 calc R . . . .
C12 C 0.3422(4) 0.5747(4) 0.1235(3) 0.0309(11) Uani 1 1 d . . . . .
H12 H 0.343314 0.628122 0.145324 0.037 Uiso 1 1 calc R . . . .
C13 C 0.2030(3) 0.5979(3) 0.2659(3) 0.0228(9) Uani 1 1 d . . . . .
C14 C 0.1336(4) 0.6143(3) 0.2134(3) 0.0264(10) Uani 1 1 d . . . . .
H14 H 0.137531 0.586772 0.168939 0.032 Uiso 1 1 calc R . . . .
C15 C 0.0597(4) 0.6703(3) 0.2263(3) 0.0301(10) Uani 1 1 d . . . . .
H15 H 0.012310 0.681023 0.190824 0.036 Uiso 1 1 calc R . . . .
C16 C 0.0542(4) 0.7111(3) 0.2910(3) 0.0306(11) Uani 1 1 d . . . . .
H16 H 0.002882 0.749597 0.299459 0.037 Uiso 1 1 calc R . . . .
C17 C 0.1225(4) 0.6965(3) 0.3432(3) 0.0292(10) Uani 1 1 d . . . . .
H17 H 0.118574 0.725137 0.387204 0.035 Uiso 1 1 calc R . . . .
C18 C 0.1974(4) 0.6393(3) 0.3310(3) 0.0257(9) Uani 1 1 d . . . . .
H18 H 0.244471 0.628580 0.366818 0.031 Uiso 1 1 calc R . . . .
C19 C 0.3568(4) 0.4885(4) 0.4600(3) 0.0325(11) Uani 1 1 d . . . . .
H19A H 0.361721 0.548541 0.469275 0.049 Uiso 1 1 calc GR . . . .
H19B H 0.343740 0.458931 0.504510 0.049 Uiso 1 1 calc GR . . . .
H19C H 0.303580 0.478032 0.426557 0.049 Uiso 1 1 calc GR . . . .
C20 C 0.5267(4) 0.3962(3) 0.2275(3) 0.0317(11) Uani 1 1 d . . . . .
H20A H 0.504683 0.448833 0.206249 0.048 Uiso 1 1 calc GR . . . .
H20B H 0.479535 0.352027 0.216837 0.048 Uiso 1 1 calc GR . . . .
H20C H 0.590381 0.381099 0.207867 0.048 Uiso 1 1 calc GR . . . .
C21 C 0.5681(4) 0.6299(4) 0.2283(4) 0.0433(15) Uani 1 1 d . . . . .
H21A H 0.574884 0.608162 0.180006 0.065 Uiso 1 1 calc GR . . . .
H21B H 0.611138 0.678171 0.234494 0.065 Uiso 1 1 calc GR . . . .
H21C H 0.500430 0.646953 0.236356 0.065 Uiso 1 1 calc GR . . . .
C22 C 0.4708(5) 0.6987(4) 0.3797(4) 0.0481(17) Uani 1 1 d . . . . .
H22A H 0.523578 0.731966 0.359001 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.442830 0.728762 0.420109 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.420235 0.689255 0.343956 0.072 Uiso 1 1 calc GR . . . .
C23 C 0.5017(4) 0.2720(3) 0.4247(3) 0.0356(12) Uani 1 1 d . . . . .
H23A H 0.503742 0.232753 0.464511 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.509439 0.241292 0.380110 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.439065 0.301318 0.424580 0.053 Uiso 1 1 calc GR . . . .
C24 C 0.8156(4) 0.4019(4) 0.2521(3) 0.0373(13) Uani 1 1 d . . . . .
H24A H 0.857214 0.382225 0.290813 0.056 Uiso 1 1 calc GR . . . .
H24B H 0.850130 0.444852 0.224912 0.056 Uiso 1 1 calc GR . . . .
H24C H 0.799437 0.354964 0.220878 0.056 Uiso 1 1 calc GR . . . .
C25 C 0.7820(5) 0.7130(4) 0.3826(4) 0.0418(14) Uani 1 1 d . . . . .
H25A H 0.841085 0.683854 0.397996 0.063 Uiso 1 1 calc GR . . . .
H25B H 0.764562 0.755648 0.417557 0.063 Uiso 1 1 calc GR . . . .
H25C H 0.793735 0.739573 0.336585 0.063 Uiso 1 1 calc GR . . . .
C26 C 0.5001(5) 0.5795(4) 0.5851(3) 0.0437(14) Uani 1 1 d . . . . .
H26A H 0.446852 0.611951 0.564215 0.066 Uiso 1 1 calc GR . . . .
H26B H 0.540254 0.616103 0.614836 0.066 Uiso 1 1 calc GR . . . .
H26C H 0.473128 0.534383 0.614178 0.066 Uiso 1 1 calc GR . . . .
C27 C 0.7089(5) 0.4315(4) 0.6038(3) 0.0426(14) Uani 1 1 d . . . . .
H27A H 0.696108 0.490350 0.614693 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.776601 0.418058 0.615752 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.665005 0.396118 0.631687 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.8026(5) 0.2852(4) 0.4421(4) 0.0459(16) Uani 1 1 d . . . . .
H28A H 0.754237 0.267828 0.477331 0.069 Uiso 1 1 calc GR . . . .
H28B H 0.866089 0.292081 0.465217 0.069 Uiso 1 1 calc GR . . . .
H28C H 0.807640 0.242564 0.405055 0.069 Uiso 1 1 calc GR . . . .
C29 C 0.9362(4) 0.5319(5) 0.3719(4) 0.0479(16) Uani 1 1 d . . . . .
H29A H 0.948632 0.545926 0.322116 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.971524 0.480695 0.384185 0.072 Uiso 1 1 calc GR . . . .
H29C H 0.958572 0.577745 0.402191 0.072 Uiso 1 1 calc GR . . . .
C30 C 0.8171(6) 0.6188(5) 0.5488(4) 0.0553(19) Uani 1 1 d . . . . .
H30A H 0.848872 0.663185 0.521485 0.083 Uiso 1 1 calc GR . . . .
H30B H 0.866611 0.581377 0.568482 0.083 Uiso 1 1 calc GR . . . .
H30C H 0.779305 0.643703 0.587500 0.083 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.049(3) . ?
V1 O7 1.982(3) . ?
V1 O8 1.987(3) . ?
V1 O9 1.967(3) . ?
V1 O10 1.975(3) . ?
V1 O19 2.117(3) . ?
V2 O2 1.605(4) . ?
V2 O7 1.996(4) . ?
V2 O11 1.997(4) . ?
V2 O14 1.995(4) . ?
V2 O15 2.025(4) . ?
V2 O19 2.342(3) . ?
V3 O3 1.595(4) . ?
V3 O8 1.986(3) . ?
V3 O11 1.985(4) . ?
V3 O12 2.001(4) . ?
V3 O16 2.028(4) . ?
V3 O19 2.395(3) . ?
V4 O4 1.595(4) . ?
V4 O9 1.993(3) . ?
V4 O12 2.008(4) . ?
V4 O13 2.004(4) . ?
V4 O17 2.030(4) . ?
V4 O19 2.310(3) . ?
V5 O5 1.597(4) . ?
V5 O10 1.996(3) . ?
V5 O13 2.004(4) . ?
V5 O14 2.009(4) . ?
V5 O18 2.042(4) . ?
V5 O19 2.282(3) . ?
V6 O6 1.585(4) . ?
V6 O15 1.925(4) . ?
V6 O16 1.922(4) . ?
V6 O17 1.912(4) . ?
V6 O18 1.925(4) . ?
V6 O19 2.256(3) . ?
P1 O1 1.506(3) . ?
P1 C1 1.811(5) . ?
P1 C7 1.808(5) . ?
P1 C13 1.791(5) . ?
O7 C19 1.416(6) . ?
O8 C20 1.430(6) . ?
O9 C21 1.408(6) . ?
O10 C22 1.404(6) . ?
O11 C23 1.423(6) . ?
O12 C24 1.406(6) . ?
O13 C25 1.431(6) . ?
O14 C26 1.401(7) . ?
O15 C27 1.420(7) . ?
O16 C28 1.428(6) . ?
O17 C29 1.401(7) . ?
O18 C30 1.410(7) . ?
C1 C2 1.394(8) . ?
C1 C6 1.374(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(7) . ?
C7 C12 1.393(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.373(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.394(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(7) . ?
C13 C18 1.397(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(7) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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
O1 V1 O19 179.48(14) . . ?
O7 V1 O1 93.70(14) . . ?
O7 V1 O8 91.45(14) . . ?
O7 V1 O19 86.04(14) . . ?
O8 V1 O1 93.86(13) . . ?
O8 V1 O19 86.59(13) . . ?
O9 V1 O1 94.80(13) . . ?
O9 V1 O7 171.50(14) . . ?
O9 V1 O8 87.95(14) . . ?
O9 V1 O10 89.82(14) . . ?
O9 V1 O19 85.46(13) . . ?
O10 V1 O1 94.95(14) . . ?
O10 V1 O7 89.47(15) . . ?
O10 V1 O8 171.06(14) . . ?
O10 V1 O19 84.60(14) . . ?
O2 V2 O7 103.20(19) . . ?
O2 V2 O11 100.13(19) . . ?
O2 V2 O14 101.46(19) . . ?
O2 V2 O15 99.3(2) . . ?
O2 V2 O19 176.88(19) . . ?
O7 V2 O11 87.06(15) . . ?
O7 V2 O15 157.51(15) . . ?
O7 V2 O19 79.90(13) . . ?
O11 V2 O15 88.18(16) . . ?
O11 V2 O19 79.65(14) . . ?
O14 V2 O7 89.19(16) . . ?
O14 V2 O11 158.38(15) . . ?
O14 V2 O15 87.18(17) . . ?
O14 V2 O19 78.74(13) . . ?
O15 V2 O19 77.62(14) . . ?
O3 V3 O8 102.72(18) . . ?
O3 V3 O11 101.14(19) . . ?
O3 V3 O12 101.41(19) . . ?
O3 V3 O16 100.94(18) . . ?
O3 V3 O19 177.87(17) . . ?
O8 V3 O12 87.17(14) . . ?
O8 V3 O16 156.34(15) . . ?
O8 V3 O19 79.40(12) . . ?
O11 V3 O8 89.03(15) . . ?
O11 V3 O12 157.42(15) . . ?
O11 V3 O16 86.51(16) . . ?
O11 V3 O19 78.58(13) . . ?
O12 V3 O16 88.10(15) . . ?
O12 V3 O19 78.85(13) . . ?
O16 V3 O19 76.95(13) . . ?
O4 V4 O9 103.23(18) . . ?
O4 V4 O12 101.08(18) . . ?
O4 V4 O13 98.80(18) . . ?
O4 V4 O17 99.25(18) . . ?
O4 V4 O19 176.32(18) . . ?
O9 V4 O12 89.25(14) . . ?
O9 V4 O13 87.96(14) . . ?
O9 V4 O17 157.52(15) . . ?
O9 V4 O19 79.89(12) . . ?
O12 V4 O17 86.29(16) . . ?
O12 V4 O19 80.80(13) . . ?
O13 V4 O12 160.05(14) . . ?
O13 V4 O17 88.77(16) . . ?
O13 V4 O19 79.26(13) . . ?
O17 V4 O19 77.65(14) . . ?
O5 V5 O10 102.3(2) . . ?
O5 V5 O13 99.95(19) . . ?
O5 V5 O14 100.17(19) . . ?
O5 V5 O18 99.8(2) . . ?
O5 V5 O19 177.8(2) . . ?
O10 V5 O13 88.33(14) . . ?
O10 V5 O14 88.51(16) . . ?
O10 V5 O18 157.88(15) . . ?
O10 V5 O19 79.91(13) . . ?
O13 V5 O14 159.85(15) . . ?
O13 V5 O18 88.68(16) . . ?
O13 V5 O19 79.94(14) . . ?
O14 V5 O18 86.79(17) . . ?
O14 V5 O19 79.91(13) . . ?
O18 V5 O19 77.99(14) . . ?
O6 V6 O15 98.2(2) . . ?
O6 V6 O16 99.0(2) . . ?
O6 V6 O17 98.7(2) . . ?
O6 V6 O18 97.5(2) . . ?
O6 V6 O19 178.5(2) . . ?
O15 V6 O18 88.42(17) . . ?
O15 V6 O19 81.77(14) . . ?
O16 V6 O15 87.23(17) . . ?
O16 V6 O18 163.40(16) . . ?
O16 V6 O19 82.52(14) . . ?
O17 V6 O15 163.13(16) . . ?
O17 V6 O16 89.94(18) . . ?
O17 V6 O18 89.59(18) . . ?
O17 V6 O19 81.37(13) . . ?
O18 V6 O19 81.01(14) . . ?
O1 P1 C1 110.8(2) . . ?
O1 P1 C7 112.5(2) . . ?
O1 P1 C13 111.0(2) . . ?
C7 P1 C1 109.3(2) . . ?
C13 P1 C1 105.6(2) . . ?
C13 P1 C7 107.4(2) . . ?
P1 O1 V1 158.3(2) . . ?
V1 O7 V2 104.49(16) . . ?
C19 O7 V1 122.8(3) . . ?
C19 O7 V2 118.9(3) . . ?
V3 O8 V1 105.30(15) . . ?
C20 O8 V1 122.0(3) . . ?
C20 O8 V3 116.0(3) . . ?
V1 O9 V4 104.61(15) . . ?
C21 O9 V1 127.9(3) . . ?
C21 O9 V4 122.3(3) . . ?
V1 O10 V5 104.48(15) . . ?
C22 O10 V1 127.6(3) . . ?
C22 O10 V5 119.3(3) . . ?
V3 O11 V2 112.86(17) . . ?
C23 O11 V2 116.5(3) . . ?
C23 O11 V3 118.9(3) . . ?
V3 O12 V4 111.07(16) . . ?
C24 O12 V3 115.7(3) . . ?
C24 O12 V4 119.4(3) . . ?
V4 O13 V5 109.71(16) . . ?
C25 O13 V4 116.4(3) . . ?
C25 O13 V5 120.1(4) . . ?
V2 O14 V5 110.58(16) . . ?
C26 O14 V2 126.5(4) . . ?
C26 O14 V5 121.0(4) . . ?
V6 O15 V2 110.68(17) . . ?
C27 O15 V2 116.4(4) . . ?
C27 O15 V6 118.5(4) . . ?
V6 O16 V3 111.41(17) . . ?
C28 O16 V3 117.6(4) . . ?
C28 O16 V6 121.1(4) . . ?
V6 O17 V4 110.55(17) . . ?
C29 O17 V4 125.9(4) . . ?
C29 O17 V6 123.6(4) . . ?
V6 O18 V5 109.72(17) . . ?
C30 O18 V5 124.3(4) . . ?
C30 O18 V6 125.5(4) . . ?
V1 O19 V2 89.56(12) . . ?
V1 O19 V3 88.62(12) . . ?
V1 O19 V4 90.02(12) . . ?
V1 O19 V5 91.00(12) . . ?
V1 O19 V6 177.65(18) . . ?
V2 O19 V3 88.91(11) . . ?
V4 O19 V2 178.11(17) . . ?
V4 O19 V3 89.24(12) . . ?
V5 O19 V2 90.75(12) . . ?
V5 O19 V3 179.50(17) . . ?
V5 O19 V4 91.09(12) . . ?
V6 O19 V2 89.92(12) . . ?
V6 O19 V3 89.08(12) . . ?
V6 O19 V4 90.43(12) . . ?
V6 O19 V5 91.29(12) . . ?
C2 C1 P1 119.4(4) . . ?
C6 C1 P1 121.3(4) . . ?
C6 C1 C2 119.1(5) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(5) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.0(6) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.2(6) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 P1 121.9(4) . . ?
C8 C7 C12 119.8(5) . . ?
C12 C7 P1 118.1(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(6) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(6) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 119.3(5) . . ?
C7 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 P1 121.5(4) . . ?
C18 C13 P1 118.4(4) . . ?
C18 C13 C14 119.7(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(5) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(5) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 H18 120.1 . . ?
C17 C18 C13 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O9 C21 H21A 109.5 . . ?
O9 C21 H21B 109.5 . . ?
O9 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O10 C22 H22A 109.5 . . ?
O10 C22 H22B 109.5 . . ?
O10 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O11 C23 H23A 109.5 . . ?
O11 C23 H23B 109.5 . . ?
O11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O12 C24 H24A 109.5 . . ?
O12 C24 H24B 109.5 . . ?
O12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O13 C25 H25A 109.5 . . ?
O13 C25 H25B 109.5 . . ?
O13 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O14 C26 H26A 109.5 . . ?
O14 C26 H26B 109.5 . . ?
O14 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O15 C27 H27A 109.5 . . ?
O15 C27 H27B 109.5 . . ?
O15 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O16 C28 H28A 109.5 . . ?
O16 C28 H28B 109.5 . . ?
O16 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O17 C29 H29A 109.5 . . ?
O17 C29 H29B 109.5 . . ?
O17 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O18 C30 H30A 109.5 . . ?
O18 C30 H30B 109.5 . . ?
O18 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 C3 173.6(5) . . . . ?
P1 C1 C6 C5 -172.9(6) . . . . ?
P1 C7 C8 C9 -173.1(4) . . . . ?
P1 C7 C12 C11 174.0(4) . . . . ?
P1 C13 C14 C15 172.3(4) . . . . ?
P1 C13 C18 C17 -173.1(4) . . . . ?
O1 P1 C1 C2 -30.2(5) . . . . ?
O1 P1 C1 C6 145.1(5) . . . . ?
O1 P1 C7 C8 106.4(4) . . . . ?
O1 P1 C7 C12 -67.4(4) . . . . ?
O1 P1 C13 C14 152.0(4) . . . . ?
O1 P1 C13 C18 -34.8(4) . . . . ?
C1 P1 O1 V1 39.2(7) . . . . ?
C1 P1 C7 C8 -17.1(5) . . . . ?
C1 P1 C7 C12 169.2(4) . . . . ?
C1 P1 C13 C14 -87.8(5) . . . . ?
C1 P1 C13 C18 85.3(4) . . . . ?
C1 C2 C3 C4 -1.4(10) . . . . ?
C2 C1 C6 C5 2.4(10) . . . . ?
C2 C3 C4 C5 4.0(11) . . . . ?
C3 C4 C5 C6 -3.4(12) . . . . ?
C4 C5 C6 C1 0.2(12) . . . . ?
C6 C1 C2 C3 -1.8(9) . . . . ?
C7 P1 O1 V1 -83.4(6) . . . . ?
C7 P1 C1 C2 94.2(5) . . . . ?
C7 P1 C1 C6 -90.5(5) . . . . ?
C7 P1 C13 C14 28.7(5) . . . . ?
C7 P1 C13 C18 -158.1(4) . . . . ?
C7 C8 C9 C10 -0.1(9) . . . . ?
C8 C7 C12 C11 0.2(8) . . . . ?
C8 C9 C10 C11 -0.9(9) . . . . ?
C9 C10 C11 C12 1.5(9) . . . . ?
C10 C11 C12 C7 -1.1(9) . . . . ?
C12 C7 C8 C9 0.5(8) . . . . ?
C13 P1 O1 V1 156.2(6) . . . . ?
C13 P1 C1 C2 -150.5(4) . . . . ?
C13 P1 C1 C6 24.8(6) . . . . ?
C13 P1 C7 C8 -131.2(4) . . . . ?
C13 P1 C7 C12 55.1(5) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C14 C13 C18 C17 0.2(7) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C15 C16 C17 C18 -0.6(8) . . . . ?
C16 C17 C18 C13 0.5(8) . . . . ?
C18 C13 C14 C15 -0.7(8) . . . . ?

_olex2_submission_original_sample_id matbp25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.381
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matbp24
_database_code_depnum_ccdc_archive 'CCDC 1914253'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester 
United States of America
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_vrf_PLAT341_matbp24             
;
PROBLEM: _B Low Bond Precision on  C-C Bonds ............... 0.035 Ang. 
RESPONSE: The quality of the crystals was poor in general. However, the
structure is unambiguous.
;

_vrf_PLAT301_matbp24             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 10% 
RESPONSE: Several methoxy ligands are modeled as disordered over
two positions each: O9-C16 and O10-C17, 0.57(8):0.43(8),
O13-C20, 0.56(9):0.44(9), O14-C21, 0.57(9):0.43(9),
O18-C21, 0.73(5):0.27(5).
;

_vrf_PLAT860_matbp24             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 84 
RESPONSE: For the disordered methoxy ligands, the O--C bond lengths
between the two positions at each site were restrained to be
similar. Anisotropic displacement parameters for proximal atoms
were restrained to be similar or constrained to be equivalent.
;

_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H49 O19 P V6'
_chemical_formula_sum            'C25 H49 O19 P V6'
_chemical_formula_weight         990.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.0627(8)
_cell_length_b                   10.8304(7)
_cell_length_c                   16.9545(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.004(8)
_cell_angle_gamma                90
_cell_volume                     1931.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      77.1520
_cell_measurement_theta_min      4.9040
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.056
_exptl_absorpt_coefficient_mu    12.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51511
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.011
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1184
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27440
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.437
_diffrn_reflns_theta_min         4.202
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  59.00   0.50    5.00    --   49.87  77.00 -60.00   54
  2  ω     41.00  67.00   0.50    5.00    --   49.87  57.00 -60.00   52
  3  ω     85.00 116.00   0.50    5.00    --   49.87  77.00 -30.00   62
  4  ω     90.00 118.00   0.50    5.00    --   49.87  77.00 -90.00   56
  5  ω     96.00 121.00   0.50    5.00    --   49.87  77.00 -60.00   50
  6  ω    121.00 149.00   0.50   20.00    --  105.75 108.00   0.00   56
  7  ω    144.00 173.00   0.50   20.00    --  105.75  77.00 -60.00   58
  8  ω    137.00 167.00   0.50   20.00    --  105.75  61.00   0.00   60
  9  ω    127.00 176.00   0.50   20.00    --  105.75  30.00  60.00   98
 10  ω    107.00 175.00   0.50   20.00    --  105.75  61.00  30.00  136
 11  ω     92.00 138.00   0.50   20.00    --  105.75  61.00 -90.00   92
 12  ω     97.00 171.00   0.50   20.00    --  105.75  61.00 -30.00  148
 13  ω     96.00 132.00   0.50   20.00    --  105.75  61.00   0.00   72
 14  ω     94.00 150.00   0.50   20.00    --  105.75  61.00 -60.00  112
 15  ω     86.00 119.00   0.50   20.00    --  105.75  77.00-120.00   66
 16  ω     85.00 112.00   0.50   20.00    --  105.75  77.00 -60.00   54
 17  ω     86.00 121.00   0.50   20.00    --  105.75  77.00 -30.00   70
 18  ω     86.00 176.00   0.50   20.00    --  105.75  77.00   0.00  180
 19  ω     86.00 178.00   0.50   20.00    --  105.75  77.00 -90.00  184
 20  ω     57.00  94.00   0.50   20.00    --  105.75-108.00 -96.00   74
 21  ω     59.00  87.00   0.50   20.00    --  105.75 -94.00 -30.00   56
 22  ω     61.00 103.00   0.50   20.00    --  105.75 -94.00   0.00   84
 23  ω     39.00 109.00   0.50   20.00    --  105.75 -94.00 -90.00  140
 24  ω     39.00  72.00   0.50   20.00    --  105.75 -30.00 -60.00   66
 25  ω     35.00  71.00   0.50   20.00    --  105.75 -30.00-120.00   72
 26  ω     35.00  88.00   0.50   20.00    --  105.75 -45.00 -60.00  106
 27  ω     52.00  85.00   0.50    5.00    --   49.87  19.00 -60.00   66
 28  ω     31.00  61.00   0.50    5.00    --   49.87  77.00 -90.00   60
 29  ω     33.00  64.00   0.50    5.00    --   49.87  77.00 -30.00   62
 30  ω     37.00  65.00   0.50   20.00    --  105.75 -30.00  60.00   56
 31  ω     39.00  70.00   0.50   20.00    --  105.75 -30.00 120.00   62
 32  ω     23.00  55.00   0.50    5.00    --   49.87-108.00 -96.00   64
 33  ω     36.00  90.00   0.50   20.00    --  105.75 -45.00-120.00  108
 34  ω     39.00  74.00   0.50   20.00    --  105.75 -45.00-150.00   70
 35  ω     36.00  66.00   0.50   20.00    --  105.75 -30.00 -90.00   60
 36  ω    -84.00   1.00   0.50    5.00    --  -49.87 108.00   0.00  170
 37  ω    -73.00 -48.00   0.50   20.00    --  -84.25 108.00   0.00   50
 38  ω    -80.00 -44.00   0.50    5.00    --  -49.87 -38.00  30.00   72
 39  ω    -75.00 -33.00   0.50    5.00    --  -49.87 -77.00  30.00   84
 40  ω    -75.00 -37.00   0.50    5.00    --  -49.87 -57.00 -60.00   76
 41  ω    -89.00 -47.00   0.50    5.00    --  -49.87 -38.00 -30.00   84
 42  ω    -90.00 -65.00   0.50   20.00    --  -84.25 -74.00  -9.24   50
 43  ω    -92.00 -61.00   0.50   20.00    --  -84.25 -82.00  44.11   62
 44  ω    -91.00 -64.00   0.50   20.00    --  -84.25 -83.00  -3.63   54
 45  ω    -88.00 -63.00   0.50   20.00    --  -84.25 -77.00 -30.00   50
 46  ω    -90.00 -63.00   0.50   20.00    --  -84.25 -77.00  21.54   54
 47  ω    -88.00 -63.00   0.50   20.00    --  -84.25 -77.00  30.00   50
 48  ω    -87.00 -62.00   0.50   20.00    --  -84.25 -81.00  19.39   50
 49  ω    -88.00 -63.00   0.50   20.00    --  -84.25 -77.00   0.00   50
 50  ω    -93.00 -66.00   0.50   20.00    --  -84.25 -71.00 -47.41   54
 51  ω    -90.00 -65.00   0.50   20.00    --  -84.25 -73.00 -80.93   50
 52  ω    -90.00 -65.00   0.50   20.00    --  -84.25 -80.00 -63.55   50
 53  ω    -91.00 -66.00   0.50   20.00    --  -84.25 -70.00 -59.15   50
 54  ω    -88.00 -63.00   0.50   20.00    --  -84.25 -77.00 -60.00   50
 55  ω    -88.00 -63.00   0.50   20.00    --  -84.25 -77.00 -90.00   50
 56  ω   -105.00 -80.00   0.50    5.00    --  -49.87 -57.00 -60.00   50
 57  ω    -93.00 -68.00   0.50   20.00    --  -84.25 -66.00 -37.78   50
 58  ω   -114.00 -80.00   0.50    5.00    --  -49.87 -77.00  30.00   68
 59  ω   -131.00-106.00   0.50   20.00    --  -84.25-108.00 -96.00   50
 60  ω   -135.00-110.00   0.50   20.00    --  -84.25 -77.00 -30.00   50
 61  ω   -154.00-129.00   0.50   20.00    --  -84.25 -80.00 -63.55   50
 62  ω   -149.00-124.00   0.50   20.00    --  -84.25 -70.00 -59.15   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1063523000
_diffrn_orient_matrix_UB_12      -0.0259418000
_diffrn_orient_matrix_UB_13      0.0385960000
_diffrn_orient_matrix_UB_21      -0.1002990000
_diffrn_orient_matrix_UB_22      0.0188502000
_diffrn_orient_matrix_UB_23      -0.0852382000
_diffrn_orient_matrix_UB_31      0.0072213000
_diffrn_orient_matrix_UB_32      -0.1387090000
_diffrn_orient_matrix_UB_33      -0.0189734000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.807
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.873
_reflns_number_gt                6053
_reflns_number_total             7696
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         2.028
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7696
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.1213
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1132P)²+25.9211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2832
_refine_ls_wR_factor_ref         0.3019
_refine_special_details          
;
Several methoxy ligands are modeled as disordered over two
positions each: O9-C16 and O10-C17, 0.57(8):0.43(8),
O13-C20, 0.56(9):0.44(9), O14-C21, 0.57(9):0.43(9),
O18-C21, 0.73(5):0.27(5). The O--C bond lengths between the
two positions at each site were restrained to be similar.
Anisotropic displacement parameters for proximal atoms were
restrained to be similar or constrained to be equivalent.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O18-C25 \\sim O18-C25'
 with sigma of 0.01
 O13-C20 \\sim O13-C20'
 with sigma of 0.01
 O14-C21 \\sim O14-C21'
 with sigma of 0.01
 O10-C17 \\sim O10-C17'
 with sigma of 0.01
 O9-C16' \\sim O9-C16
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O13 \\sim C20 \\sim C20': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O14 \\sim C21 \\sim C21': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O9 \\sim C16 \\sim C16': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C25 \\sim C25': within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
O10 \\sim C17 \\sim C17': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(C20')=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C21')=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(2)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(2)
 Sof(C16')=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C17')=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=1-FVAR(3)
 Sof(C16)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 FVAR(3)
 Sof(C25')=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(4)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(4)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16D,H16E,
 H16F), C16'(H16A,H16B,H16C), C17(H17A,H17B,H17C), C17'(H17D,H17E,H17F),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C20'(H20D,H20E,
 H20F), C21(H21A,H21B,H21C), C21'(H21D,H21E,H21F), C22(H22A,H22B,H22C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C25'(H25D,H25E,
 H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
V1 V 0.2496(3) 0.5494(3) 0.73868(18) 0.0360(7) Uani 1 1 d . . . . .
V2 V 0.0402(3) 0.3555(3) 0.6512(2) 0.0423(8) Uani 1 1 d . . . . .
V3 V 0.3320(3) 0.2720(3) 0.75725(19) 0.0408(8) Uani 1 1 d . . . . .
V4 V 0.3142(4) 0.4331(3) 0.9168(2) 0.0448(8) Uani 1 1 d . . . . .
V5 V 0.0237(4) 0.5181(4) 0.8118(2) 0.0468(9) Uani 1 1 d . . . . .
V6 V 0.0984(3) 0.2260(4) 0.8337(2) 0.0462(9) Uani 1 1 d . . . . .
P1 P 0.3732(5) 0.7829(5) 0.6424(3) 0.0420(10) Uani 1 1 d . . . . .
O1 O 0.3196(13) 0.6992(12) 0.6927(8) 0.041(3) Uani 1 1 d . . . . .
O2 O -0.0557(16) 0.3244(15) 0.5608(8) 0.057(4) Uani 1 1 d . . . . .
O3 O 0.4352(15) 0.1821(14) 0.7372(9) 0.052(4) Uani 1 1 d . . . . .
O4 O 0.4065(16) 0.4545(16) 1.0093(9) 0.059(4) Uani 1 1 d . . . . .
O5 O -0.0820(17) 0.598(2) 0.8323(11) 0.076(6) Uani 1 1 d . . . . .
O6 O 0.0411(15) 0.1102(15) 0.8684(9) 0.054(4) Uani 1 1 d . . . . .
O7 O 0.1266(12) 0.5074(13) 0.6291(7) 0.041(3) Uani 1 1 d . . . . .
O8 O 0.3767(13) 0.4347(14) 0.7171(8) 0.042(3) Uani 1 1 d . . . . .
O9 O 0.3636(14) 0.5696(14) 0.8533(8) 0.048(3) Uani 1 1 d D U . . .
O10 O 0.1143(13) 0.6450(12) 0.7651(8) 0.041(3) Uani 1 1 d D U . . .
O11 O 0.1898(13) 0.2604(12) 0.6490(7) 0.040(3) Uani 1 1 d . . . . .
O12 O 0.4226(13) 0.3202(13) 0.8733(8) 0.045(3) Uani 1 1 d . . . . .
O13 O 0.1617(15) 0.5299(15) 0.9199(8) 0.052(4) Uani 1 1 d D U . . .
O14 O -0.0684(13) 0.4660(14) 0.6973(10) 0.050(3) Uani 1 1 d D U . . .
O15 O 0.0014(14) 0.2138(15) 0.7174(8) 0.051(4) Uani 1 1 d . . . . .
O16 O 0.2384(14) 0.1472(14) 0.8077(8) 0.048(3) Uani 1 1 d . . . . .
O17 O 0.2185(14) 0.2809(15) 0.9353(8) 0.048(3) Uani 1 1 d . . . . .
O18 O -0.0199(14) 0.3468(16) 0.8478(9) 0.053(4) Uani 1 1 d D . . . .
O19 O 0.1783(13) 0.3945(13) 0.7856(8) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.282(2) 0.919(2) 0.6147(15) 0.056(6) Uani 1 1 d . . . . .
H1A H 0.199000 0.898423 0.578978 0.084 Uiso 1 1 calc GR . . . .
H1B H 0.323055 0.973622 0.586226 0.084 Uiso 1 1 calc GR . . . .
H1C H 0.275678 0.958533 0.663804 0.084 Uiso 1 1 calc GR . . . .
C2 C 0.379(2) 0.716(2) 0.5469(12) 0.044(4) Uani 1 1 d . . . . .
C3 C 0.333(2) 0.594(2) 0.5271(12) 0.049(5) Uani 1 1 d . . . . .
H3 H 0.303210 0.548956 0.563788 0.059 Uiso 1 1 calc R . . . .
C4 C 0.334(2) 0.545(2) 0.4541(12) 0.057(6) Uani 1 1 d . . . . .
H4 H 0.299282 0.466599 0.439891 0.069 Uiso 1 1 calc R . . . .
C5 C 0.384(3) 0.602(2) 0.4020(14) 0.064(7) Uani 1 1 d . . . . .
H5 H 0.385643 0.563335 0.353419 0.077 Uiso 1 1 calc R . . . .
C6 C 0.432(2) 0.722(3) 0.4209(14) 0.062(6) Uani 1 1 d . . . . .
H6 H 0.467315 0.763770 0.385372 0.075 Uiso 1 1 calc R . . . .
C7 C 0.427(2) 0.775(3) 0.4929(13) 0.057(5) Uani 1 1 d . . . . .
H7 H 0.457300 0.855413 0.505112 0.069 Uiso 1 1 calc R . . . .
C8 C 0.535(2) 0.826(2) 0.6992(13) 0.051(5) Uani 1 1 d . . . . .
C9 C 0.636(2) 0.776(2) 0.6806(15) 0.059(5) Uani 1 1 d . . . . .
H9 H 0.622065 0.719695 0.637047 0.071 Uiso 1 1 calc R . . . .
C10 C 0.758(3) 0.807(3) 0.7260(17) 0.070(7) Uani 1 1 d . . . . .
H10 H 0.826188 0.770209 0.714468 0.084 Uiso 1 1 calc R . . . .
C11 C 0.779(3) 0.893(3) 0.7883(16) 0.075(8) Uani 1 1 d . . . . .
H11 H 0.861943 0.915889 0.818459 0.090 Uiso 1 1 calc R . . . .
C12 C 0.679(3) 0.945(3) 0.8049(16) 0.075(8) Uani 1 1 d . . . . .
H12 H 0.693009 1.002717 0.847261 0.090 Uiso 1 1 calc R . . . .
C13 C 0.548(3) 0.912(2) 0.7583(15) 0.066(7) Uani 1 1 d . . . . .
H13 H 0.478765 0.948841 0.768866 0.079 Uiso 1 1 calc R . . . .
C14 C 0.048(2) 0.5987(19) 0.5769(12) 0.054(5) Uani 1 1 d . . . . .
H14A H -0.018225 0.622553 0.599363 0.081 Uiso 1 1 calc GR . . . .
H14B H 0.010940 0.565231 0.522292 0.081 Uiso 1 1 calc GR . . . .
H14C H 0.098534 0.669550 0.573934 0.081 Uiso 1 1 calc GR . . . .
C15 C 0.501(2) 0.469(2) 0.7236(16) 0.054(5) Uani 1 1 d . . . . .
H15A H 0.502414 0.505518 0.672555 0.081 Uiso 1 1 calc GR . . . .
H15B H 0.554026 0.396626 0.734783 0.081 Uiso 1 1 calc GR . . . .
H15C H 0.531042 0.526752 0.768050 0.081 Uiso 1 1 calc GR . . . .
C16 C 0.449(5) 0.671(4) 0.888(3) 0.052(10) Uani 0.57(8) 1 d D U P A 1
H16D H 0.501275 0.687733 0.853288 0.078 Uiso 0.57(8) 1 calc GR . P A 1
H16E H 0.502482 0.649016 0.942623 0.078 Uiso 0.57(8) 1 calc GR . P A 1
H16F H 0.400766 0.743204 0.891361 0.078 Uiso 0.57(8) 1 calc GR . P A 1
C16' C 0.397(8) 0.689(4) 0.893(4) 0.057(12) Uani 0.43(8) 1 d D U P A 2
H16A H 0.482914 0.708733 0.896986 0.085 Uiso 0.43(8) 1 calc GR . P A 2
H16B H 0.389089 0.685081 0.948288 0.085 Uiso 0.43(8) 1 calc GR . P A 2
H16C H 0.340723 0.750787 0.861807 0.085 Uiso 0.43(8) 1 calc GR . P A 2
C17 C 0.099(5) 0.774(3) 0.762(4) 0.053(8) Uani 0.57(8) 1 d D U P A 1
H17A H 0.180540 0.812960 0.775471 0.080 Uiso 0.57(8) 1 calc GR . P A 1
H17B H 0.057316 0.798645 0.801795 0.080 Uiso 0.57(8) 1 calc GR . P A 1
H17C H 0.047941 0.798168 0.707624 0.080 Uiso 0.57(8) 1 calc GR . P A 1
C17' C 0.129(7) 0.765(4) 0.798(5) 0.053(10) Uani 0.43(8) 1 d D U P A 2
H17D H 0.218406 0.783482 0.820864 0.079 Uiso 0.43(8) 1 calc GR . P A 2
H17E H 0.089139 0.771595 0.840151 0.079 Uiso 0.43(8) 1 calc GR . P A 2
H17F H 0.091290 0.823276 0.754226 0.079 Uiso 0.43(8) 1 calc GR . P A 2
C18 C 0.228(2) 0.267(2) 0.5752(12) 0.049(5) Uani 1 1 d . . . . .
H18A H 0.154251 0.271181 0.527269 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.276598 0.194565 0.571694 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.279572 0.339055 0.577483 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.555(2) 0.330(3) 0.9063(16) 0.072(8) Uani 1 1 d . . . . .
H19A H 0.593713 0.258282 0.890943 0.109 Uiso 1 1 calc GR . . . .
H19B H 0.578101 0.334768 0.965695 0.109 Uiso 1 1 calc GR . . . .
H19C H 0.583203 0.402551 0.885086 0.109 Uiso 1 1 calc GR . . . .
C20 C 0.171(6) 0.619(5) 0.981(3) 0.066(10) Uani 0.56(9) 1 d D U P B 1
H20A H 0.200443 0.580620 1.034916 0.099 Uiso 0.56(9) 1 calc GR . P B 1
H20B H 0.089093 0.655221 0.973676 0.099 Uiso 0.56(9) 1 calc GR . P B 1
H20C H 0.230036 0.681810 0.977371 0.099 Uiso 0.56(9) 1 calc GR . P B 1
C20' C 0.128(7) 0.566(9) 0.990(3) 0.067(11) Uani 0.44(9) 1 d D U P B 2
H20D H 0.199300 0.552475 1.038741 0.100 Uiso 0.44(9) 1 calc GR . P B 2
H20E H 0.057332 0.517553 0.993058 0.100 Uiso 0.44(9) 1 calc GR . P B 2
H20F H 0.106026 0.651599 0.985434 0.100 Uiso 0.44(9) 1 calc GR . P B 2
C21 C -0.202(3) 0.455(6) 0.668(3) 0.055(9) Uani 0.57(9) 1 d D U P C 1
H21A H -0.233211 0.479917 0.611475 0.082 Uiso 0.57(9) 1 calc GR . P C 1
H21B H -0.238826 0.506196 0.701202 0.082 Uiso 0.57(9) 1 calc GR . P C 1
H21C H -0.225548 0.370264 0.673191 0.082 Uiso 0.57(9) 1 calc GR . P C 1
C21' C -0.189(4) 0.501(7) 0.644(4) 0.055(11) Uani 0.43(9) 1 d D U P C 2
H21D H -0.184399 0.581682 0.622433 0.083 Uiso 0.43(9) 1 calc GR . P C 2
H21E H -0.249166 0.501439 0.674998 0.083 Uiso 0.43(9) 1 calc GR . P C 2
H21F H -0.216609 0.442719 0.599501 0.083 Uiso 0.43(9) 1 calc GR . P C 2
C22 C -0.016(2) 0.093(2) 0.6790(14) 0.059(6) Uani 1 1 d . . . . .
H22A H -0.076112 0.098886 0.624336 0.089 Uiso 1 1 calc GR . . . .
H22B H -0.048282 0.037139 0.711775 0.089 Uiso 1 1 calc GR . . . .
H22C H 0.063472 0.063238 0.675471 0.089 Uiso 1 1 calc GR . . . .
C23 C 0.315(2) 0.061(2) 0.8678(13) 0.051(5) Uani 1 1 d . . . . .
H23A H 0.353115 0.002523 0.840217 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.262624 0.018784 0.894688 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.380761 0.105570 0.908421 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.199(3) 0.260(2) 1.0141(13) 0.061(6) Uani 1 1 d . . . . .
H24A H 0.263426 0.303305 1.056423 0.092 Uiso 1 1 calc GR . . . .
H24B H 0.205113 0.173303 1.026124 0.092 Uiso 1 1 calc GR . . . .
H24C H 0.116901 0.289779 1.012468 0.092 Uiso 1 1 calc GR . . . .
C25 C -0.147(3) 0.314(3) 0.835(2) 0.062(9) Uani 0.73(5) 1 d D U P D 1
H25A H -0.191881 0.382890 0.848025 0.093 Uiso 0.73(5) 1 calc GR . P D 1
H25B H -0.150543 0.245523 0.870203 0.093 Uiso 0.73(5) 1 calc GR . P D 1
H25C H -0.185393 0.290873 0.778071 0.093 Uiso 0.73(5) 1 calc GR . P D 1
C25' C -0.112(8) 0.343(9) 0.889(6) 0.058(11) Uani 0.27(5) 1 d D U P D 2
H25D H -0.110839 0.419616 0.917608 0.087 Uiso 0.27(5) 1 calc GR . P D 2
H25E H -0.094111 0.276142 0.927463 0.087 Uiso 0.27(5) 1 calc GR . P D 2
H25F H -0.194353 0.331652 0.848742 0.087 Uiso 0.27(5) 1 calc GR . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.052(14) . ?
V1 O7 1.987(13) . ?
V1 O8 1.994(14) . ?
V1 O9 1.974(14) . ?
V1 O10 1.981(13) . ?
V1 O19 2.112(14) . ?
V2 O2 1.608(14) . ?
V2 O7 1.995(14) . ?
V2 O11 1.960(14) . ?
V2 O14 2.017(15) . ?
V2 O15 2.024(16) . ?
V2 O19 2.356(14) . ?
V3 O3 1.615(15) . ?
V3 O8 2.004(15) . ?
V3 O11 2.018(13) . ?
V3 O12 1.982(14) . ?
V3 O16 2.044(15) . ?
V3 O19 2.321(14) . ?
V4 O4 1.602(14) . ?
V4 O9 2.002(15) . ?
V4 O12 2.007(15) . ?
V4 O13 2.000(16) . ?
V4 O17 2.035(16) . ?
V4 O19 2.306(14) . ?
V5 O5 1.578(19) . ?
V5 O10 2.004(14) . ?
V5 O13 1.993(15) . ?
V5 O14 1.976(16) . ?
V5 O18 2.056(17) . ?
V5 O19 2.321(14) . ?
V6 O6 1.597(14) . ?
V6 O15 1.936(13) . ?
V6 O16 1.935(16) . ?
V6 O17 1.916(14) . ?
V6 O18 1.916(17) . ?
V6 O19 2.285(15) . ?
P1 O1 1.487(15) . ?
P1 C1 1.76(2) . ?
P1 C2 1.79(2) . ?
P1 C8 1.81(2) . ?
O7 C14 1.43(2) . ?
O8 C15 1.39(3) . ?
O9 C16 1.45(3) . ?
O9 C16' 1.45(3) . ?
O10 C17 1.41(3) . ?
O10 C17' 1.41(3) . ?
O11 C18 1.44(2) . ?
O12 C19 1.40(3) . ?
O13 C20 1.40(3) . ?
O13 C20' 1.40(3) . ?
O14 C21 1.41(3) . ?
O14 C21' 1.41(3) . ?
O15 C22 1.45(3) . ?
O16 C23 1.45(2) . ?
O17 C24 1.43(2) . ?
O18 C25 1.40(3) . ?
O18 C25' 1.40(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.42(3) . ?
C2 C7 1.35(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.35(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.33(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.40(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.37(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.36(3) . ?
C8 C13 1.34(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.37(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.37(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.35(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.46(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16D 0.9600 . ?
C16 H16E 0.9600 . ?
C16 H16F 0.9600 . ?
C16' H16A 0.9600 . ?
C16' H16B 0.9600 . ?
C16' H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?

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
O1 V1 O19 179.6(6) . . ?
O7 V1 O1 93.2(5) . . ?
O7 V1 O8 90.2(6) . . ?
O7 V1 O19 86.7(5) . . ?
O8 V1 O1 93.0(6) . . ?
O8 V1 O19 86.6(6) . . ?
O9 V1 O1 94.9(6) . . ?
O9 V1 O7 171.9(6) . . ?
O9 V1 O8 88.7(6) . . ?
O9 V1 O10 91.0(6) . . ?
O9 V1 O19 85.2(6) . . ?
O10 V1 O1 94.2(6) . . ?
O10 V1 O7 89.1(6) . . ?
O10 V1 O8 172.8(6) . . ?
O10 V1 O19 86.2(6) . . ?
O2 V2 O7 101.9(7) . . ?
O2 V2 O11 100.6(7) . . ?
O2 V2 O14 101.4(8) . . ?
O2 V2 O15 100.3(7) . . ?
O2 V2 O19 177.9(7) . . ?
O7 V2 O14 87.8(6) . . ?
O7 V2 O15 157.7(5) . . ?
O7 V2 O19 80.2(5) . . ?
O11 V2 O7 88.5(6) . . ?
O11 V2 O14 158.0(6) . . ?
O11 V2 O15 86.4(6) . . ?
O11 V2 O19 79.3(5) . . ?
O14 V2 O15 88.9(6) . . ?
O14 V2 O19 78.7(6) . . ?
O15 V2 O19 77.6(5) . . ?
O3 V3 O8 101.2(7) . . ?
O3 V3 O11 100.0(7) . . ?
O3 V3 O12 101.2(7) . . ?
O3 V3 O16 99.9(7) . . ?
O3 V3 O19 177.7(7) . . ?
O8 V3 O11 87.2(5) . . ?
O8 V3 O16 158.9(6) . . ?
O8 V3 O19 80.9(5) . . ?
O11 V3 O16 89.2(6) . . ?
O11 V3 O19 79.0(5) . . ?
O12 V3 O8 90.2(6) . . ?
O12 V3 O11 158.8(6) . . ?
O12 V3 O16 85.7(6) . . ?
O12 V3 O19 79.8(5) . . ?
O16 V3 O19 78.0(6) . . ?
O4 V4 O9 102.9(8) . . ?
O4 V4 O12 100.1(8) . . ?
O4 V4 O13 100.8(8) . . ?
O4 V4 O17 99.9(7) . . ?
O4 V4 O19 177.5(8) . . ?
O9 V4 O12 87.6(6) . . ?
O9 V4 O17 157.3(6) . . ?
O9 V4 O19 79.6(5) . . ?
O12 V4 O17 87.8(6) . . ?
O12 V4 O19 79.6(5) . . ?
O13 V4 O9 90.0(7) . . ?
O13 V4 O12 159.0(6) . . ?
O13 V4 O17 86.4(6) . . ?
O13 V4 O19 79.4(5) . . ?
O17 V4 O19 77.6(5) . . ?
O5 V5 O10 101.8(9) . . ?
O5 V5 O13 99.9(8) . . ?
O5 V5 O14 100.4(8) . . ?
O5 V5 O18 100.0(9) . . ?
O5 V5 O19 177.7(8) . . ?
O10 V5 O18 158.1(6) . . ?
O10 V5 O19 80.3(5) . . ?
O13 V5 O10 89.1(6) . . ?
O13 V5 O18 88.2(6) . . ?
O13 V5 O19 79.2(6) . . ?
O14 V5 O10 88.6(6) . . ?
O14 V5 O13 159.6(6) . . ?
O14 V5 O18 86.3(6) . . ?
O14 V5 O19 80.4(6) . . ?
O18 V5 O19 77.9(6) . . ?
O6 V6 O15 99.4(7) . . ?
O6 V6 O16 100.0(8) . . ?
O6 V6 O17 99.0(7) . . ?
O6 V6 O18 97.3(8) . . ?
O6 V6 O19 178.8(8) . . ?
O15 V6 O19 81.1(6) . . ?
O16 V6 O15 88.2(7) . . ?
O16 V6 O19 81.1(6) . . ?
O17 V6 O15 161.6(7) . . ?
O17 V6 O16 87.7(6) . . ?
O17 V6 O18 89.2(7) . . ?
O17 V6 O19 80.5(6) . . ?
O18 V6 O15 89.3(7) . . ?
O18 V6 O16 162.7(7) . . ?
O18 V6 O19 81.6(6) . . ?
O1 P1 C1 111.5(10) . . ?
O1 P1 C2 113.9(9) . . ?
O1 P1 C8 110.9(9) . . ?
C1 P1 C2 105.7(11) . . ?
C1 P1 C8 108.3(11) . . ?
C2 P1 C8 106.3(10) . . ?
P1 O1 V1 164.5(8) . . ?
V1 O7 V2 104.0(6) . . ?
C14 O7 V1 122.0(12) . . ?
C14 O7 V2 116.9(12) . . ?
V1 O8 V3 102.9(6) . . ?
C15 O8 V1 123.7(14) . . ?
C15 O8 V3 123.1(13) . . ?
V1 O9 V4 104.5(6) . . ?
C16 O9 V1 128(2) . . ?
C16 O9 V4 126(2) . . ?
C16' O9 V1 124(3) . . ?
C16' O9 V4 118(3) . . ?
V1 O10 V5 103.7(6) . . ?
C17 O10 V1 127(2) . . ?
C17 O10 V5 129(2) . . ?
C17' O10 V1 125(3) . . ?
C17' O10 V5 120(3) . . ?
V2 O11 V3 112.0(6) . . ?
C18 O11 V2 118.0(12) . . ?
C18 O11 V3 115.5(12) . . ?
V3 O12 V4 110.4(7) . . ?
C19 O12 V3 124.2(14) . . ?
C19 O12 V4 118.5(15) . . ?
V5 O13 V4 110.8(6) . . ?
C20 O13 V4 121(3) . . ?
C20 O13 V5 126(2) . . ?
C20' O13 V4 128(3) . . ?
C20' O13 V5 118(3) . . ?
V5 O14 V2 111.2(7) . . ?
C21 O14 V2 120(2) . . ?
C21 O14 V5 122(2) . . ?
C21' O14 V2 118(3) . . ?
C21' O14 V5 130(3) . . ?
V6 O15 V2 111.5(7) . . ?
C22 O15 V2 117.2(12) . . ?
C22 O15 V6 118.4(13) . . ?
V6 O16 V3 110.4(7) . . ?
C23 O16 V3 117.2(13) . . ?
C23 O16 V6 117.4(12) . . ?
V6 O17 V4 111.3(7) . . ?
C24 O17 V4 120.3(14) . . ?
C24 O17 V6 121.9(14) . . ?
V6 O18 V5 110.4(7) . . ?
C25 O18 V5 120.0(17) . . ?
C25 O18 V6 119.9(19) . . ?
C25' O18 V5 116(4) . . ?
C25' O18 V6 132(4) . . ?
V1 O19 V2 89.1(5) . . ?
V1 O19 V3 89.6(5) . . ?
V1 O19 V4 90.6(5) . . ?
V1 O19 V5 89.8(5) . . ?
V1 O19 V6 178.8(7) . . ?
V3 O19 V2 89.7(5) . . ?
V3 O19 V5 179.1(6) . . ?
V4 O19 V2 179.7(7) . . ?
V4 O19 V3 90.1(5) . . ?
V4 O19 V5 90.5(5) . . ?
V5 O19 V2 89.6(5) . . ?
V6 O19 V2 89.7(5) . . ?
V6 O19 V3 90.4(5) . . ?
V6 O19 V4 90.5(5) . . ?
V6 O19 V5 90.2(5) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 P1 118.7(15) . . ?
C7 C2 P1 123.6(18) . . ?
C7 C2 C3 118(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119(2) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 118.5 . . ?
C5 C4 C3 123(2) . . ?
C5 C4 H4 118.5 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119(2) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 120.8 . . ?
C7 C6 C5 118(2) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C6 123(3) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C9 C8 P1 121.1(17) . . ?
C13 C8 P1 116(2) . . ?
C13 C8 C9 123(2) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 121(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 119(3) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 119.0 . . ?
C11 C12 C13 122(3) . . ?
C13 C12 H12 119.0 . . ?
C8 C13 C12 116(3) . . ?
C8 C13 H13 122.2 . . ?
C12 C13 H13 122.2 . . ?
O7 C14 H14A 109.5 . . ?
O7 C14 H14B 109.5 . . ?
O7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O8 C15 H15A 109.5 . . ?
O8 C15 H15B 109.5 . . ?
O8 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 H16D 109.5 . . ?
O9 C16 H16E 109.5 . . ?
O9 C16 H16F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
O9 C16' H16A 109.5 . . ?
O9 C16' H16B 109.5 . . ?
O9 C16' H16C 109.5 . . ?
H16A C16' H16B 109.5 . . ?
H16A C16' H16C 109.5 . . ?
H16B C16' H16C 109.5 . . ?
O10 C17 H17A 109.5 . . ?
O10 C17 H17B 109.5 . . ?
O10 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O10 C17' H17D 109.5 . . ?
O10 C17' H17E 109.5 . . ?
O10 C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
O11 C18 H18A 109.5 . . ?
O11 C18 H18B 109.5 . . ?
O11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O12 C19 H19A 109.5 . . ?
O12 C19 H19B 109.5 . . ?
O12 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O13 C20 H20A 109.5 . . ?
O13 C20 H20B 109.5 . . ?
O13 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O13 C20' H20D 109.5 . . ?
O13 C20' H20E 109.5 . . ?
O13 C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O14 C21 H21A 109.5 . . ?
O14 C21 H21B 109.5 . . ?
O14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O14 C21' H21D 109.5 . . ?
O14 C21' H21E 109.5 . . ?
O14 C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O15 C22 H22A 109.5 . . ?
O15 C22 H22B 109.5 . . ?
O15 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O16 C23 H23A 109.5 . . ?
O16 C23 H23B 109.5 . . ?
O16 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O17 C24 H24A 109.5 . . ?
O17 C24 H24B 109.5 . . ?
O17 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O18 C25 H25A 109.5 . . ?
O18 C25 H25B 109.5 . . ?
O18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O18 C25' H25D 109.5 . . ?
O18 C25' H25E 109.5 . . ?
O18 C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?

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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C2 C3 C4 178.5(18) . . . . ?
P1 C2 C7 C6 178.7(19) . . . . ?
P1 C8 C9 C10 -178(2) . . . . ?
P1 C8 C13 C12 178.8(18) . . . . ?
O1 P1 C2 C3 0(2) . . . . ?
O1 P1 C2 C7 -178.3(18) . . . . ?
O1 P1 C8 C9 104.8(19) . . . . ?
O1 P1 C8 C13 -77.0(19) . . . . ?
C1 P1 O1 V1 129(3) . . . . ?
C1 P1 C2 C3 -122.7(18) . . . . ?
C1 P1 C2 C7 59(2) . . . . ?
C1 P1 C8 C9 -133(2) . . . . ?
C1 P1 C8 C13 46(2) . . . . ?
C2 P1 O1 V1 10(4) . . . . ?
C2 P1 C8 C9 -19(2) . . . . ?
C2 P1 C8 C13 158.8(18) . . . . ?
C2 C3 C4 C5 4(4) . . . . ?
C3 C2 C7 C6 0(3) . . . . ?
C3 C4 C5 C6 -3(4) . . . . ?
C4 C5 C6 C7 0(4) . . . . ?
C5 C6 C7 C2 1(4) . . . . ?
C7 C2 C3 C4 -3(3) . . . . ?
C8 P1 O1 V1 -110(3) . . . . ?
C8 P1 C2 C3 122.4(17) . . . . ?
C8 P1 C2 C7 -56(2) . . . . ?
C8 C9 C10 C11 -3(4) . . . . ?
C9 C8 C13 C12 -3(3) . . . . ?
C9 C10 C11 C12 1(4) . . . . ?
C10 C11 C12 C13 0(4) . . . . ?
C11 C12 C13 C8 1(4) . . . . ?
C13 C8 C9 C10 4(4) . . . . ?

_olex2_submission_original_sample_id matbp24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 12.115
_oxdiff_exptl_absorpt_empirical_full_min 0.222
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_matbp15
_database_code_depnum_ccdc_archive 'CCDC 1914251'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester 
United States of America
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_vrf_PLAT301_matbp15             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 83% 
         _G Main Residue Disorder ..............(Resd  2  ) .. 22% 
RESPONSE: For the molecule containing atoms V1-V6, there are several
methoxy ligands modeled as disordered over two positions each:
O7-C4, 0.61(3):0.39(3), O8-C5, 0.62(2):0.38(2), O9-C6, 0.69(3):0.31(3),
O11-C8, 0.61(2):0.39(2), O13-C10, 0.70(2):0.30(2), O14-C11, 0.50:0.50
due to nearby disorder of symmetry equivalent of methyl group C28,
O15-C12, 0.72(4):0.28(4), O16-C13, 0.75(2):0.25(2), O17-C14,
0.71(1):0.29(1). Most of the molecule containing atoms V7-V12 is
modeled as disordered over two positions (0.50:0.50, due to adjacency
with its symmetry equivalents, which are located in (100) sheets).
;

_vrf_PLAT605_matbp15             
;
PROBLEM: _G Largest Solvent Accessible VOID in the Structure .. 140 A**3 
RESPONSE: Reflection contributions from highly disordered solvent
(mostly likely dichloromethane) found in pockets between vanadium
clusters were fixed and added to the calculated structure factors
using the SQUEEZE routine of program Platon (Spek, 2015), which
determined there to be 62 electrons in 131 \%A^3^ per pocket
treated this way (with four pockets in total per unit cell).
Because the exact identity and amount of solvent were unknown,
no solvent was included in the atom list or molecular formula.
Thus all calculated quantities that derive from the molecular
formula (e.g., F(000), density, molecular weight, etc,) are known
to be incorrect.
;

_vrf_PLAT860_matbp15             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 350 
RESPONSE: For the disordered methoxy ligands, O--C distances within
disordered pairs were restrained to be similar and anisotropic
displacement parameters for proximal atoms were restrained to be
similar and/or constrained to be equivalent.
;

_vrf_PLAT869_matbp15             
;
PROBLEM: _G ALERTS Related to the Use of SQUEEZE Suppressed! 
RESPONSE: Reflection contributions from highly disordered solvent
(mostly likely dichloromethane) found in pockets between vanadium
clusters were fixed and added to the calculated structure factors
using the SQUEEZE routine of program Platon (Spek, 2015), which
determined there to be 62 electrons in 131 \%A^3^ per pocket
treated this way (with four pockets in total per unit cell).
Because the exact identity and amount of solvent were unknown,
no solvent was included in the atom list or molecular formula.
Thus all calculated quantities that derive from the molecular
formula (e.g., F(000), density, molecular weight, etc,) are known
to be incorrect.
;

_audit_creation_date             2019-02-07
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H45 O19 P V6'
_chemical_formula_sum            'C15 H45 O19 P V6'
_chemical_formula_weight         866.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.7527(3)
_cell_length_b                   20.6175(3)
_cell_length_c                   17.6285(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.417(2)
_cell_angle_gamma                90
_cell_volume                     7235.2(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    25165
_cell_measurement_temperature    192.99(10)
_cell_measurement_theta_max      75.8950
_cell_measurement_theta_min      3.0970
_shelx_estimated_absorpt_T_max   0.513
_shelx_estimated_absorpt_T_min   0.085
_exptl_absorpt_coefficient_mu    13.493
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20142
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow-brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.057
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62308
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         78.236
_diffrn_reflns_theta_min         3.086
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      192.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  39.00   0.50    1.67    --   49.87 -74.00  30.00   86
  2  ω     51.00  77.00   0.50    1.67    --   49.87  74.00 158.00   52
  3  ω    -69.00  16.00   0.50    1.67    --  -49.87  74.00 158.00  170
  4  ω   -112.00 -37.00   0.50    1.67    --  -49.87 -74.00  30.00  150
  5  ω   -109.00 -74.00   0.50    1.67    --  -49.87-125.00 -90.00   70
  6  ω   -115.00 -82.00   0.50    1.67    --  -49.87-125.00-180.00   66
  7  ω    -82.00 -57.00   0.50    6.70    --  -84.25  74.00 158.00   50
  8  ω    -49.00 -13.00   0.50    6.70    --  -84.25  30.00   0.00   72
  9  ω     63.00 120.00   0.50    6.70    --  105.75 -74.00  30.00  114
 10  ω     64.00  90.00   0.50    6.70    --  105.75 -45.00 -60.00   52
 11  ω     43.00  68.00   0.50    6.70    --  105.75 -30.00-120.00   50
 12  ω     44.00  80.00   0.50    6.70    --  105.75 -15.00-120.00   72
 13  ω     35.00  67.00   0.50    6.70    --  105.75 -30.00-150.00   64
 14  ω     34.00  59.00   0.50    6.70    --  105.75 -30.00 -90.00   50
 15  ω     35.00  65.00   0.50    6.70    --  105.75 -15.00-150.00   60
 16  ω     35.00  70.00   0.50    6.70    --  105.75 -30.00-180.00   70
 17  ω     34.00  72.00   0.50    6.70    --  105.75 -30.00   0.00   76
 18  ω     70.00 120.00   0.50    6.70    --  105.75 -61.00  60.00  100
 19  ω     40.00  67.00   0.50    6.70    --  105.75 -30.00 150.00   54
 20  ω     39.00  71.00   0.50    6.70    --  105.75 -30.00  90.00   64
 21  ω     40.00  69.00   0.50    6.70    --  105.75 -30.00  30.00   58
 22  ω     41.00 119.00   0.50    6.70    --  105.75 -61.00  30.00  156
 23  ω     40.00  82.00   0.50    6.70    --  105.75 -15.00 150.00   84
 24  ω     35.00  70.00   0.50    6.70    --  105.75 -30.00  60.00   70
 25  ω     34.00  81.00   0.50    6.70    --  105.75 -15.00  60.00   94
 26  ω     46.00  81.00   0.50    6.70    --  105.75 -15.00   0.00   70
 27  ω    132.00 166.00   0.50    6.70    --  105.75  77.00  60.00   68
 28  ω    102.00 173.00   0.50    6.70    --  105.75  74.00 158.00  142
 29  ω     35.00  61.00   0.50    6.70    --  105.75 -30.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0041388000
_diffrn_orient_matrix_UB_12      0.0044003000
_diffrn_orient_matrix_UB_13      0.0857163000
_diffrn_orient_matrix_UB_21      0.0439253000
_diffrn_orient_matrix_UB_22      -0.0612029000
_diffrn_orient_matrix_UB_23      0.0215471000
_diffrn_orient_matrix_UB_31      0.0635477000
_diffrn_orient_matrix_UB_32      0.0427099000
_diffrn_orient_matrix_UB_33      0.0220645000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10478
_reflns_number_total             15129
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015a)'
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1011
_refine_ls_number_reflns         15129
_refine_ls_number_restraints     350
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0967
_refine_ls_restrained_S_all      1.059
_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)+(0.1444P)²+20.1029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2638
_refine_ls_wR_factor_ref         0.2878
_refine_special_details          
;
Reflection contributions from highly disordered solvent
(mostly likely dichloromethane) found in pockets between vanadium
clusters were fixed and added to the calculated structure factors
using the SQUEEZE routine of program Platon (Spek, 2015), which
determined there to be 62 electrons in 131 Å³ per pocket
treated this way (with four pockets in total per unit cell).
Because the exact identity and amount of solvent were unknown,
no solvent was included in the atom list or molecular formula.
Thus all calculated quantities that derive from the molecular
formula (e.g., F(000), density, molecular weight, etc,) are known
to be incorrect.

For the molecule containing atoms V1-V6, there are several
methoxy ligands modeled as disordered over two positions each:
O7-C4, 0.61(3):0.39(3), O8-C5, 0.62(2):0.38(2), O9-C6, 0.69(3):0.31(3),
O11-C8, 0.61(2):0.39(2), O13-C10, 0.70(2):0.30(2), O14-C11, 0.50:0.50
due to nearby disorder of symmetry equivalent of methyl group C28,
O15-C12, 0.72(4):0.28(4), O16-C13, 0.75(2):0.25(2), O17-C14,
0.71(1):0.29(1). Most of the molecule containing atoms V7-V12 is
modeled as disordered over two positions (0.50:0.50, due to adjacency
with its symmetry equivalents, which are located in (100) sheets).

For the disordered methoxy ligands, O--C distances within
disordered pairs were restrained to be similar and anisotropic
displacement parameters for proximal atoms were restrained to be
similar and/or constrained to be equivalent.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C4 \\sim O7-C4'
 with sigma of 0.01
 O8-C5 \\sim O8-C5'
 with sigma of 0.01
 O9-C6 \\sim O9-C6'
 with sigma of 0.01
 O11-C8 \\sim O11-C8'
 with sigma of 0.01
 O13-C10 \\sim O13-C10'
 with sigma of 0.01
 O14-C11 \\sim O14-C11'
 with sigma of 0.01
 O15-C12 \\sim O15-C12'
 with sigma of 0.01
 O16-C13 \\sim O16-C13'
 with sigma of 0.01
 O17-C14 \\sim O17-C14'
 with sigma of 0.01
 V8-O21 \\sim V8'-O21'
 with sigma of 0.01
 V9-O22 \\sim V9'-O22'
 with sigma of 0.01
 V10-O23 \\sim V10'-O23'
 with sigma of 0.01
 V11-O24 \\sim V11'-O24'
 with sigma of 0.01
 V12-O25 \\sim V12'-O25'
 with sigma of 0.01
 O26-C19 \\sim O26'-C19'
 with sigma of 0.01
 O27-C20 \\sim O27'-C20'
 with sigma of 0.01
 O28-C21 \\sim O28'-C21'
 with sigma of 0.01
 O29-C22 \\sim O29'-C22'
 with sigma of 0.01
 O30-C23 \\sim O30'-C23'
 with sigma of 0.01
 O31-C24 \\sim O31'-C24'
 with sigma of 0.01
 O32-C25 \\sim O32'-C25'
 with sigma of 0.01
 O33-C26 \\sim O33'-C26'
 with sigma of 0.01
 O34-C27 \\sim O34'-C27'
 with sigma of 0.01
 O35-C28 \\sim O35'-C28'
 with sigma of 0.01
 O36-C29 \\sim O36'-C29'
 with sigma of 0.01
 O37-C30 \\sim O37'-C30'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O7 \\sim C4 \\sim C4': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O8 \\sim C5 \\sim C5': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O9 \\sim C6 \\sim C6': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O11 \\sim C8 \\sim C8': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O13 \\sim C10 \\sim C10': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O14 \\sim C11 \\sim C11': within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
O15 \\sim C12 \\sim C12': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O16 \\sim C13 \\sim C13': within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O34 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O34' \\sim C27': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O26 \\sim O26' \\sim C19 \\sim C19': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O28 \\sim C21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O28' \\sim C21': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O30 \\sim C23: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O30' \\sim C23': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O31 \\sim C24: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O31' \\sim C24': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O32 \\sim C25: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O32' \\sim C25': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O33 \\sim C26: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O33' \\sim C26': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O35 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O35' \\sim C28': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
O37 \\sim C30: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O37' \\sim C30': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
V8 \\sim O21: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
V8' \\sim O21': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
V8 \\sim V8': within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008
O32 \\sim O32': within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
V10 \\sim V10' \\sim O32 \\sim O32': within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O34) = Uanis(O34')
Uanis(O31) = Uanis(O31')
Uanis(V9) = Uanis(V9')
Uanis(V11) = Uanis(V11')
Uanis(V12) = Uanis(V12')
Uanis(O22) = Uanis(O22')
Uanis(O23) = Uanis(O23')
Uanis(O24) = Uanis(O24')
Uanis(O25) = Uanis(O25')
Uanis(O26) = Uanis(O26')
Uanis(O27) = Uanis(O27')
Uanis(O28) = Uanis(O28')
Uanis(O29) = Uanis(O29')
Uanis(O30) = Uanis(O30')
Uanis(O33) = Uanis(O33')
Uanis(O35) = Uanis(O35')
Uanis(O36) = Uanis(O36')
Uanis(O37) = Uanis(O37')
Uanis(C20) = Uanis(C20')
Uanis(C22) = Uanis(C22')
Uanis(C24) = Uanis(C24')
Uanis(C29) = Uanis(C29')
Uanis(C14) = Uanis(C14')
4. Others
 Sof(C4')=Sof(H4'A)=Sof(H4'B)=Sof(H4'C)=1-FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(1)
 Sof(C5')=Sof(H5'A)=Sof(H5'B)=Sof(H5'C)=1-FVAR(2)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(2)
 Sof(C8')=Sof(H8'A)=Sof(H8'B)=Sof(H8'C)=1-FVAR(3)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(3)
 Sof(C10')=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(4)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(4)
 Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(5)
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(5)
 Sof(C6')=Sof(H6'A)=Sof(H6'B)=Sof(H6'C)=1-FVAR(6)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=FVAR(6)
 Sof(C12')=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(7)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(7)
 Sof(C14')=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(8)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=FVAR(8)
 Fixed Sof: C11(0.5) H11A(0.5) H11B(0.5) H11C(0.5) C11'(0.5) H11D(0.5)
 H11E(0.5) H11F(0.5) V8(0.5) V8'(0.5) V9(0.5) V9'(0.5) V10(0.5) V10'(0.5)
 V11(0.5) V11'(0.5) V12(0.5) V12'(0.5) O21(0.5) O21'(0.5) O22(0.5) O22'(0.5)
 O23(0.5) O23'(0.5) O24(0.5) O24'(0.5) O25(0.5) O25'(0.5) O26(0.5) O26'(0.5)
 O27(0.5) O27'(0.5) O28(0.5) O28'(0.5) O29(0.5) O29'(0.5) O30(0.5) O30'(0.5)
 O31(0.5) O31'(0.5) O32(0.5) O32'(0.5) O33(0.5) O33'(0.5) O34(0.5) O34'(0.5)
 O35(0.5) O35'(0.5) O36(0.5) O36'(0.5) O37(0.5) O37'(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C19'(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C20'(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C21(0.5) H21A(0.5)
 H21B(0.5) H21C(0.5) C21'(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C22(0.5) H22A(0.5)
 H22B(0.5) H22C(0.5) C22'(0.5) H22D(0.5) H22E(0.5) H22F(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5) C23'(0.5) H23D(0.5) H23E(0.5) H23F(0.5) C24(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) C24'(0.5) H24D(0.5) H24E(0.5) H24F(0.5) C25(0.5) H25A(0.5)
 H25B(0.5) H25C(0.5) C25'(0.5) H25D(0.5) H25E(0.5) H25F(0.5) C26(0.5) H26A(0.5)
 H26B(0.5) H26C(0.5) C26'(0.5) H26D(0.5) H26E(0.5) H26F(0.5) C27(0.5) H27A(0.5)
 H27B(0.5) H27C(0.5) C27'(0.5) H27D(0.5) H27E(0.5) H27F(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) C28'(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C29'(0.5) H29D(0.5) H29E(0.5) H29F(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) C30'(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
5.a Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C4'(H4'A,H4'B,H4'C), C5(H5A,H5B,H5C), C5'(H5'A,H5'B,H5'C),
 C8(H8A,H8B,H8C), C8'(H8'A,H8'B,H8'C), C10(H10A,H10B,H10C), C10'(H10D,H10E,
 H10F), C11(H11A,H11B,H11C), C11'(H11D,H11E,H11F), C13(H13A,H13B,H13C),
 C13'(H13D,H13E,H13F), C19(H19A,H19B,H19C), C19'(H19D,H19E,H19F), C20(H20A,H20B,
 H20C), C20'(H20D,H20E,H20F), C21(H21A,H21B,H21C), C21'(H21D,H21E,H21F),
 C22(H22A,H22B,H22C), C22'(H22D,H22E,H22F), C23(H23A,H23B,H23C), C23'(H23D,H23E,
 H23F), C24(H24A,H24B,H24C), C24'(H24D,H24E,H24F), C25(H25A,H25B,H25C),
 C25'(H25D,H25E,H25F), C26(H26A,H26B,H26C), C26'(H26D,H26E,H26F), C27(H27A,H27B,
 H27C), C27'(H27D,H27E,H27F), C28(H28A,H28B,H28C), C28'(H28D,H28E,H28F),
 C29(H29A,H29B,H29C), C29'(H29D,H29E,H29F), C30(H30A,H30B,H30C), C30'(H30D,H30E,
 H30F)
5.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C6'(H6'A,
 H6'B,H6'C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), C12'(H12D,
 H12E,H12F), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C14'(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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
V1 V 0.00326(6) 0.15156(6) 0.69654(6) 0.0575(3) Uani 1 1 d . . . . .
V2 V 0.14439(7) 0.20663(7) 0.79233(8) 0.0687(4) Uani 1 1 d . . . . .
V3 V 0.02661(7) 0.17439(7) 0.87826(7) 0.0646(3) Uani 1 1 d . . . . .
V4 V 0.00953(8) 0.02751(6) 0.80191(8) 0.0681(4) Uani 1 1 d . . . . .
V5 V 0.12718(8) 0.05977(8) 0.71692(9) 0.0772(4) Uani 1 1 d . . . . .
V6 V 0.15636(8) 0.08043(8) 0.90718(9) 0.0776(4) Uani 1 1 d . . . . .
P1 P -0.12753(11) 0.20598(14) 0.53887(13) 0.0803(6) Uani 1 1 d . . . . .
O1 O -0.0676(3) 0.1828(3) 0.5990(3) 0.0800(16) Uani 1 1 d . . . . .
O2 O 0.1931(3) 0.2660(3) 0.7904(4) 0.0900(19) Uani 1 1 d . . . . .
O3 O -0.0065(4) 0.2137(3) 0.9357(4) 0.0930(19) Uani 1 1 d . . . . .
O4 O -0.0351(3) -0.0341(3) 0.8083(4) 0.0872(18) Uani 1 1 d . . . . .
O5 O 0.1619(4) 0.0179(4) 0.6642(5) 0.107(2) Uani 1 1 d . . . . .
O6 O 0.2108(3) 0.0538(4) 0.9833(4) 0.103(2) Uani 1 1 d . . . . .
O7 O 0.0658(3) 0.2242(2) 0.7005(3) 0.0687(13) Uani 1 1 d D U . . .
O8 O -0.0338(3) 0.1979(3) 0.7727(3) 0.0674(12) Uani 1 1 d D U . . .
O9 O -0.0478(3) 0.0732(3) 0.7078(3) 0.0711(14) Uani 1 1 d D U . . .
O10 O 0.0511(3) 0.1000(3) 0.6359(3) 0.0750(15) Uani 1 1 d . . . . .
O11 O 0.0923(3) 0.2405(3) 0.8626(3) 0.0738(14) Uani 1 1 d D U . . .
O12 O -0.0223(3) 0.0897(3) 0.8688(3) 0.0672(13) Uani 1 1 d . . . . .
O13 O 0.0636(4) -0.0073(3) 0.7347(4) 0.0874(17) Uani 1 1 d D U . . .
O14 O 0.1767(3) 0.1436(3) 0.7262(4) 0.0842(16) Uani 1 1 d D U . . .
O15 O 0.2004(3) 0.1587(3) 0.8900(3) 0.0848(17) Uani 1 1 d D U . . .
O16 O 0.1023(3) 0.1301(3) 0.9581(3) 0.0821(16) Uani 1 1 d D U . . .
O17 O 0.0901(3) 0.0116(3) 0.8945(3) 0.0742(14) Uani 1 1 d D . . . .
O18 O 0.1872(3) 0.0390(3) 0.8258(4) 0.0875(17) Uani 1 1 d . . . . .
O19 O 0.0779(2) 0.1172(2) 0.7971(3) 0.0583(11) Uani 1 1 d . . . . .
C1 C -0.1340(6) 0.1705(7) 0.4459(6) 0.115(4) Uani 1 1 d . . . . .
H1A H -0.174668 0.184963 0.408348 0.172 Uiso 1 1 calc GR . . . .
H1B H -0.134826 0.124173 0.450398 0.172 Uiso 1 1 calc GR . . . .
H1C H -0.096131 0.183234 0.428236 0.172 Uiso 1 1 calc GR . . . .
C2 C -0.1267(5) 0.2900(6) 0.5265(7) 0.100(3) Uani 1 1 d . . . . .
H2A H -0.125281 0.311025 0.575569 0.150 Uiso 1 1 calc GR . . . .
H2B H -0.166567 0.303134 0.486670 0.150 Uiso 1 1 calc GR . . . .
H2C H -0.087851 0.302160 0.510471 0.150 Uiso 1 1 calc GR . . . .
C3 C -0.2051(6) 0.1897(8) 0.5622(10) 0.143(6) Uani 1 1 d . . . . .
H3A H -0.206852 0.144661 0.575319 0.215 Uiso 1 1 calc GR . . . .
H3B H -0.242277 0.199834 0.517228 0.215 Uiso 1 1 calc GR . . . .
H3C H -0.207417 0.215861 0.606334 0.215 Uiso 1 1 calc GR . . . .
C4 C 0.0771(16) 0.2612(17) 0.6346(13) 0.099(7) Uani 0.39(3) 1 d D U P A 1
H4A H 0.110652 0.293750 0.654745 0.149 Uiso 0.39(3) 1 calc R . P A 1
H4B H 0.092075 0.232505 0.600218 0.149 Uiso 0.39(3) 1 calc R . P A 1
H4C H 0.035919 0.281660 0.605662 0.149 Uiso 0.39(3) 1 calc R . P A 1
C4' C 0.0451(11) 0.2888(7) 0.6670(14) 0.105(6) Uani 0.61(3) 1 d D U P A 5
H4'A H 0.083833 0.316276 0.675791 0.158 Uiso 0.61(3) 1 calc R . P A 5
H4'B H 0.023967 0.284919 0.611227 0.158 Uiso 0.61(3) 1 calc R . P A 5
H4'C H 0.013937 0.307273 0.692130 0.158 Uiso 0.61(3) 1 calc R . P A 5
C5 C -0.0963(9) 0.2316(11) 0.7596(10) 0.095(5) Uani 0.62(2) 1 d D U P B 1
H5A H -0.099781 0.249142 0.808793 0.142 Uiso 0.62(2) 1 calc R . P B 1
H5B H -0.098344 0.266256 0.722640 0.142 Uiso 0.62(2) 1 calc R . P B 1
H5C H -0.132797 0.202075 0.738749 0.142 Uiso 0.62(2) 1 calc R . P B 1
C5' C -0.0554(19) 0.2633(8) 0.7572(17) 0.098(7) Uani 0.38(2) 1 d D U P B 5
H5'A H -0.072043 0.278911 0.799388 0.146 Uiso 0.38(2) 1 calc R . P B 5
H5'B H -0.018316 0.289622 0.753465 0.146 Uiso 0.38(2) 1 calc R . P B 5
H5'C H -0.090553 0.265347 0.708261 0.146 Uiso 0.38(2) 1 calc R . P B 5
C6 C -0.1047(9) 0.0451(9) 0.6497(9) 0.087(5) Uani 0.69(3) 1 d D U P C 1
H6A H -0.145002 0.067457 0.650928 0.130 Uiso 0.69(3) 1 calc GR . P C 1
H6B H -0.108498 0.000096 0.661508 0.130 Uiso 0.69(3) 1 calc GR . P C 1
H6C H -0.098394 0.049251 0.597989 0.130 Uiso 0.69(3) 1 calc GR . P C 1
C6' C -0.068(2) 0.0275(13) 0.6431(14) 0.074(7) Uani 0.31(3) 1 d D U P C 5
H6'A H -0.097508 0.048681 0.597948 0.111 Uiso 0.31(3) 1 calc GR . P C 5
H6'B H -0.091329 -0.008169 0.658646 0.111 Uiso 0.31(3) 1 calc GR . P C 5
H6'C H -0.029163 0.011745 0.629954 0.111 Uiso 0.31(3) 1 calc GR . P C 5
C7 C 0.0402(8) 0.0973(7) 0.5531(6) 0.130(5) Uani 1 1 d . . . . .
H7A H -0.004005 0.113316 0.527016 0.194 Uiso 1 1 calc GR . . . .
H7B H 0.044045 0.053271 0.537299 0.194 Uiso 1 1 calc GR . . . .
H7C H 0.073032 0.123613 0.538660 0.194 Uiso 1 1 calc GR . . . .
C8 C 0.1118(17) 0.2941(12) 0.9131(18) 0.100(7) Uani 0.39(2) 1 d D U P D 1
H8A H 0.079061 0.301517 0.941190 0.150 Uiso 0.39(2) 1 calc R . P D 1
H8B H 0.154704 0.285538 0.950145 0.150 Uiso 0.39(2) 1 calc R . P D 1
H8C H 0.115017 0.331772 0.882388 0.150 Uiso 0.39(2) 1 calc R . P D 1
C8' C 0.0757(12) 0.3066(6) 0.8642(13) 0.100(5) Uani 0.61(2) 1 d D U P D 5
H8'A H 0.050639 0.313150 0.901757 0.150 Uiso 0.61(2) 1 calc R . P D 5
H8'B H 0.116182 0.331930 0.879428 0.150 Uiso 0.61(2) 1 calc R . P D 5
H8'C H 0.049133 0.319803 0.812685 0.150 Uiso 0.61(2) 1 calc R . P D 5
C9 C -0.0922(5) 0.0879(6) 0.8625(7) 0.099(3) Uani 1 1 d . . . . .
H9A H -0.102962 0.122081 0.893773 0.148 Uiso 1 1 calc GR . . . .
H9B H -0.103225 0.046805 0.881145 0.148 Uiso 1 1 calc GR . . . .
H9C H -0.117474 0.093567 0.808152 0.148 Uiso 1 1 calc GR . . . .
C10 C 0.0349(9) -0.0557(8) 0.6764(9) 0.103(5) Uani 0.702(18) 1 d D U P E 1
H10A H 0.067045 -0.067556 0.648874 0.155 Uiso 0.702(18) 1 calc R . P E 1
H10B H 0.023282 -0.093247 0.701865 0.155 Uiso 0.702(18) 1 calc R . P E 1
H10C H -0.004649 -0.038594 0.639396 0.155 Uiso 0.702(18) 1 calc R . P E 1
C10' C 0.0873(18) -0.0736(9) 0.745(3) 0.106(7) Uani 0.298(18) 1 d D U P E 5
H10D H 0.112456 -0.082736 0.708110 0.159 Uiso 0.298(18) 1 calc R . P E 5
H10E H 0.115496 -0.079483 0.797901 0.159 Uiso 0.298(18) 1 calc R . P E 5
H10F H 0.049556 -0.102474 0.735455 0.159 Uiso 0.298(18) 1 calc R . P E 5
C11 C 0.2263(11) 0.1560(12) 0.6816(14) 0.104(4) Uani 0.5 1 d D U P F 5
H11A H 0.232723 0.117110 0.654633 0.156 Uiso 0.5 1 calc R . P F 5
H11B H 0.209929 0.189831 0.643575 0.156 Uiso 0.5 1 calc R . P F 5
H11C H 0.268259 0.169030 0.717551 0.156 Uiso 0.5 1 calc R . P F 5
C11' C 0.1832(10) 0.1702(10) 0.6501(9) 0.081(3) Uani 0.5 1 d D U P F 1
H11D H 0.198993 0.136821 0.621913 0.122 Uiso 0.5 1 calc R . P F 1
H11E H 0.140196 0.185431 0.618717 0.122 Uiso 0.5 1 calc R . P F 1
H11F H 0.214577 0.205586 0.660723 0.122 Uiso 0.5 1 calc R . P F 1
C12 C 0.2406(13) 0.1940(9) 0.9550(9) 0.101(6) Uani 0.72(4) 1 d D U P G 1
H12A H 0.268323 0.224020 0.936822 0.152 Uiso 0.72(4) 1 calc GR . P G 1
H12B H 0.268558 0.164516 0.992262 0.152 Uiso 0.72(4) 1 calc GR . P G 1
H12C H 0.212215 0.217343 0.980066 0.152 Uiso 0.72(4) 1 calc GR . P G 1
C12' C 0.2672(14) 0.178(3) 0.928(4) 0.103(8) Uani 0.28(4) 1 d D U P G 5
H12D H 0.281553 0.159795 0.979609 0.154 Uiso 0.28(4) 1 calc GR . P G 5
H12E H 0.269190 0.224654 0.931233 0.154 Uiso 0.28(4) 1 calc GR . P G 5
H12F H 0.296123 0.163403 0.897166 0.154 Uiso 0.28(4) 1 calc GR . P G 5
C13 C 0.0848(8) 0.0999(7) 1.0263(6) 0.100(4) Uani 0.753(16) 1 d D U P H 1
H13A H 0.057839 0.129475 1.046334 0.149 Uiso 0.753(16) 1 calc R . P H 1
H13B H 0.060043 0.060650 1.009349 0.149 Uiso 0.753(16) 1 calc R . P H 1
H13C H 0.125211 0.090128 1.067147 0.149 Uiso 0.753(16) 1 calc R . P H 1
C13' C 0.131(2) 0.161(2) 1.0364(15) 0.110(8) Uani 0.247(16) 1 d D U P H 5
H13D H 0.096121 0.183878 1.051678 0.165 Uiso 0.247(16) 1 calc R . P H 5
H13E H 0.150412 0.128991 1.075125 0.165 Uiso 0.247(16) 1 calc R . P H 5
H13F H 0.165138 0.191853 1.032840 0.165 Uiso 0.247(16) 1 calc R . P H 5
C14 C 0.1074(7) -0.0539(6) 0.9103(9) 0.094(4) Uani 0.715(14) 1 d D . P I 1
H14A H 0.067557 -0.078889 0.906336 0.141 Uiso 0.715(14) 1 calc GR . P I 1
H14B H 0.137346 -0.057944 0.962685 0.141 Uiso 0.715(14) 1 calc GR . P I 1
H14C H 0.129222 -0.069682 0.872600 0.141 Uiso 0.715(14) 1 calc GR . P I 1
C15 C 0.2565(6) 0.0305(8) 0.8364(9) 0.143(5) Uani 1 1 d . . . . .
H15A H 0.263915 0.017461 0.787269 0.215 Uiso 1 1 calc GR . . . .
H15B H 0.273319 -0.002279 0.875618 0.215 Uiso 1 1 calc GR . . . .
H15C H 0.279461 0.070658 0.853507 0.215 Uiso 1 1 calc GR . . . .
V7 V 0.39252(6) 0.54890(7) 0.73682(7) 0.0609(3) Uani 1 1 d . . . . .
V8 V 0.45102(15) 0.59431(14) 0.59698(16) 0.0564(6) Uani 0.5 1 d D U P J 1
V8' V 0.48268(19) 0.59979(17) 0.6393(2) 0.0772(8) Uani 0.5 1 d D U P J 5
V9 V 0.55263(13) 0.57899(15) 0.7719(2) 0.0649(5) Uani 0.5 1 d D . P J 1
V9' V 0.53061(13) 0.59988(14) 0.8311(2) 0.0649(5) Uani 0.5 1 d D . P J 5
V10 V 0.45057(17) 0.66443(14) 0.84578(17) 0.0694(7) Uani 0.5 1 d D U P J 1
V10' V 0.39893(13) 0.68726(11) 0.83187(13) 0.0508(5) Uani 0.5 1 d D U P J 5
V11 V 0.3468(2) 0.6786(2) 0.6662(2) 0.0627(7) Uani 0.5 1 d D . P J 1
V11' V 0.3516(2) 0.6860(2) 0.6377(2) 0.0627(7) Uani 0.5 1 d D . P J 5
V12 V 0.50337(17) 0.72221(15) 0.7003(2) 0.0606(6) Uani 0.5 1 d D . P J 1
V12' V 0.50368(17) 0.73676(15) 0.7353(2) 0.0606(6) Uani 0.5 1 d D . P J 5
P2 P 0.29901(11) 0.41122(10) 0.75688(15) 0.0722(6) Uani 1 1 d . . . . .
O20 O 0.3410(3) 0.4672(3) 0.7447(4) 0.0851(18) Uani 1 1 d . . . . .
O21 O 0.4487(6) 0.5704(6) 0.5105(5) 0.079(3) Uani 0.5 1 d D U P J 1
O21' O 0.5089(9) 0.5720(7) 0.5691(9) 0.110(4) Uani 0.5 1 d D U P J 5
O22 O 0.6244(5) 0.5435(6) 0.8062(10) 0.107(3) Uani 0.5 1 d D . P J 1
O22' O 0.5936(6) 0.5694(7) 0.8989(9) 0.107(3) Uani 0.5 1 d D . P J 5
O23 O 0.4539(7) 0.6891(6) 0.9317(6) 0.087(2) Uani 0.5 1 d D . P J 1
O23' O 0.3689(7) 0.7178(6) 0.8963(7) 0.087(2) Uani 0.5 1 d D . P J 5
O24 O 0.2759(6) 0.7151(6) 0.6317(8) 0.093(3) Uani 0.5 1 d D . P J 1
O24' O 0.2882(6) 0.7160(7) 0.5714(8) 0.093(3) Uani 0.5 1 d D . P J 5
O25 O 0.5423(8) 0.7856(5) 0.6875(10) 0.082(3) Uani 0.5 1 d D . P J 1
O25' O 0.5464(8) 0.7995(5) 0.7313(10) 0.082(3) Uani 0.5 1 d D . P J 5
O26 O 0.4061(8) 0.5205(8) 0.6257(7) 0.060(2) Uani 0.5 1 d D U P J 1
O26' O 0.4259(8) 0.5262(8) 0.6532(7) 0.060(2) Uani 0.5 1 d D U P J 5
O27 O 0.4887(5) 0.5068(4) 0.7784(6) 0.0598(17) Uani 0.5 1 d D . P J 1
O27' O 0.4654(5) 0.5260(4) 0.8162(6) 0.0598(17) Uani 0.5 1 d D . P J 5
O28 O 0.4044(5) 0.5788(5) 0.8402(5) 0.0616(17) Uani 0.5 1 d D U P J 1
O28' O 0.3551(5) 0.6001(5) 0.8163(6) 0.0616(17) Uani 0.5 1 d D U P J 5
O29 O 0.3163(7) 0.5903(8) 0.6865(6) 0.059(2) Uani 0.5 1 d D . P J 1
O29' O 0.3148(7) 0.5978(8) 0.6523(6) 0.059(2) Uani 0.5 1 d D . P J 5
O30 O 0.5343(6) 0.5569(6) 0.6554(11) 0.090(3) Uani 0.5 1 d D U P J 1
O30' O 0.5481(6) 0.5687(6) 0.7238(12) 0.090(3) Uani 0.5 1 d D U P J 5
O31 O 0.5401(6) 0.6113(7) 0.8682(6) 0.073(2) Uani 0.5 1 d D U P J 1
O31' O 0.4806(5) 0.6425(6) 0.9008(5) 0.073(2) Uani 0.5 1 d D U P J 5
O32 O 0.3629(6) 0.6983(6) 0.7812(8) 0.069(2) Uani 0.5 1 d D U P J 1
O32' O 0.3305(5) 0.7144(5) 0.7336(6) 0.0581(19) Uani 0.5 1 d D U P J 5
O33 O 0.3641(7) 0.6418(8) 0.5686(7) 0.079(3) Uani 0.5 1 d D U P J 1
O33' O 0.4010(7) 0.6413(8) 0.5689(7) 0.079(3) Uani 0.5 1 d D U P J 5
O34 O 0.4953(7) 0.6740(6) 0.5983(8) 0.080(2) Uani 0.5 1 d D U P J 1
O34' O 0.5270(7) 0.6821(6) 0.6530(8) 0.080(2) Uani 0.5 1 d D U P J 5
O35 O 0.5821(5) 0.6665(5) 0.7482(7) 0.073(2) Uani 0.5 1 d D U P J 1
O35' O 0.5687(5) 0.6862(5) 0.8186(7) 0.073(2) Uani 0.5 1 d D U P J 5
O36 O 0.4952(5) 0.7378(5) 0.8099(6) 0.0608(17) Uani 0.5 1 d D . P J 1
O36' O 0.4575(5) 0.7594(5) 0.8157(6) 0.0608(17) Uani 0.5 1 d D . P J 5
O37 O 0.414(6) 0.754(3) 0.664(3) 0.076(5) Uani 0.5 1 d D U P J 1
O37' O 0.414(6) 0.755(3) 0.650(3) 0.076(5) Uani 0.5 1 d D U P J 5
O38 O 0.4448(2) 0.6329(3) 0.7241(3) 0.0685(14) Uani 1 1 d . . . . .
C16 C 0.2921(6) 0.3517(5) 0.6821(8) 0.112(4) Uani 1 1 d . . . . .
H16A H 0.271516 0.370584 0.631284 0.168 Uiso 1 1 calc GR . . . .
H16B H 0.265081 0.316275 0.690956 0.168 Uiso 1 1 calc GR . . . .
H16C H 0.336067 0.336033 0.683776 0.168 Uiso 1 1 calc GR . . . .
C17 C 0.3343(5) 0.3720(5) 0.8512(7) 0.094(3) Uani 1 1 d . . . . .
H17A H 0.378980 0.357349 0.854728 0.141 Uiso 1 1 calc GR . . . .
H17B H 0.306892 0.335605 0.855942 0.141 Uiso 1 1 calc GR . . . .
H17C H 0.335869 0.402286 0.893074 0.141 Uiso 1 1 calc GR . . . .
C18 C 0.2157(5) 0.4332(5) 0.7563(7) 0.092(3) Uani 1 1 d . . . . .
H18A H 0.217464 0.463082 0.798585 0.138 Uiso 1 1 calc GR . . . .
H18B H 0.191390 0.395075 0.763167 0.138 Uiso 1 1 calc GR . . . .
H18C H 0.193310 0.453319 0.706680 0.138 Uiso 1 1 calc GR . . . .
C19 C 0.3924(12) 0.4610(11) 0.5855(15) 0.079(5) Uani 0.5 1 d D U P J 1
H19A H 0.369473 0.432883 0.612779 0.118 Uiso 0.5 1 calc R . P J 1
H19B H 0.364459 0.468323 0.532637 0.118 Uiso 0.5 1 calc R . P J 1
H19C H 0.433717 0.441146 0.583636 0.118 Uiso 0.5 1 calc R . P J 1
C19' C 0.4134(13) 0.4703(11) 0.6057(14) 0.081(5) Uani 0.5 1 d D U P J 5
H19D H 0.438101 0.472614 0.567231 0.121 Uiso 0.5 1 calc R . P J 5
H19E H 0.427278 0.432625 0.638272 0.121 Uiso 0.5 1 calc R . P J 5
H19F H 0.366230 0.467348 0.579145 0.121 Uiso 0.5 1 calc R . P J 5
C20 C 0.5090(12) 0.4480(9) 0.8174(17) 0.104(6) Uani 0.5 1 d D . P J 1
H20A H 0.470334 0.421088 0.812952 0.156 Uiso 0.5 1 calc R . P J 1
H20B H 0.539455 0.426366 0.793786 0.156 Uiso 0.5 1 calc R . P J 1
H20C H 0.531005 0.456221 0.872202 0.156 Uiso 0.5 1 calc R . P J 1
C20' C 0.4828(12) 0.4637(8) 0.8473(17) 0.104(6) Uani 0.5 1 d D . P J 5
H20D H 0.524073 0.465814 0.889054 0.156 Uiso 0.5 1 calc R . P J 5
H20E H 0.447815 0.447155 0.867776 0.156 Uiso 0.5 1 calc R . P J 5
H20F H 0.488387 0.435477 0.806290 0.156 Uiso 0.5 1 calc R . P J 5
C21 C 0.4210(14) 0.5420(10) 0.9128(10) 0.113(6) Uani 0.5 1 d D U P J 1
H21A H 0.423748 0.570622 0.956474 0.170 Uiso 0.5 1 calc R . P J 1
H21B H 0.386867 0.509996 0.910346 0.170 Uiso 0.5 1 calc R . P J 1
H21C H 0.463503 0.520796 0.919730 0.170 Uiso 0.5 1 calc R . P J 1
C21' C 0.2856(8) 0.5989(10) 0.8169(13) 0.095(5) Uani 0.5 1 d D U P J 5
H21D H 0.269004 0.555183 0.809045 0.143 Uiso 0.5 1 calc R . P J 5
H21E H 0.282183 0.614575 0.866926 0.143 Uiso 0.5 1 calc R . P J 5
H21F H 0.259394 0.625978 0.775271 0.143 Uiso 0.5 1 calc R . P J 5
C22 C 0.2572(11) 0.5602(12) 0.6388(14) 0.108(7) Uani 0.5 1 d D . P J 1
H22A H 0.223478 0.592613 0.618514 0.162 Uiso 0.5 1 calc R . P J 1
H22B H 0.267223 0.538157 0.595496 0.162 Uiso 0.5 1 calc R . P J 1
H22C H 0.240880 0.529546 0.669929 0.162 Uiso 0.5 1 calc R . P J 1
C22' C 0.2645(11) 0.5690(12) 0.5895(13) 0.108(7) Uani 0.5 1 d D . P J 5
H22D H 0.252605 0.527413 0.605936 0.162 Uiso 0.5 1 calc R . P J 5
H22E H 0.225556 0.596440 0.575538 0.162 Uiso 0.5 1 calc R . P J 5
H22F H 0.281365 0.563687 0.544415 0.162 Uiso 0.5 1 calc R . P J 5
C23 C 0.5626(9) 0.5017(10) 0.6316(16) 0.106(6) Uani 0.5 1 d D U P J 1
H23A H 0.604400 0.491843 0.670059 0.160 Uiso 0.5 1 calc R . P J 1
H23B H 0.532364 0.465746 0.627127 0.160 Uiso 0.5 1 calc R . P J 1
H23C H 0.570426 0.509658 0.581281 0.160 Uiso 0.5 1 calc R . P J 1
C23' C 0.5813(12) 0.5087(11) 0.733(2) 0.135(7) Uani 0.5 1 d D U P J 5
H23D H 0.613260 0.506679 0.784155 0.202 Uiso 0.5 1 calc R . P J 5
H23E H 0.549055 0.474418 0.727750 0.202 Uiso 0.5 1 calc R . P J 5
H23F H 0.604154 0.504072 0.692846 0.202 Uiso 0.5 1 calc R . P J 5
C24 C 0.5976(10) 0.6430(12) 0.9221(11) 0.106(4) Uani 0.5 1 d D U P J 1
H24A H 0.585745 0.657282 0.968288 0.159 Uiso 0.5 1 calc R . P J 1
H24B H 0.634342 0.613041 0.937345 0.159 Uiso 0.5 1 calc R . P J 1
H24C H 0.610513 0.679755 0.896309 0.159 Uiso 0.5 1 calc R . P J 1
C24' C 0.4751(11) 0.6064(12) 0.9687(10) 0.106(4) Uani 0.5 1 d D U P J 5
H24D H 0.517994 0.587979 0.995521 0.159 Uiso 0.5 1 calc R . P J 5
H24E H 0.461020 0.634920 1.004043 0.159 Uiso 0.5 1 calc R . P J 5
H24F H 0.442709 0.572347 0.951853 0.159 Uiso 0.5 1 calc R . P J 5
C25 C 0.3052(10) 0.6878(11) 0.8131(14) 0.104(5) Uani 0.5 1 d D U P J 1
H25A H 0.265439 0.705950 0.777510 0.156 Uiso 0.5 1 calc R . P J 1
H25B H 0.298877 0.642096 0.818724 0.156 Uiso 0.5 1 calc R . P J 1
H25C H 0.313700 0.708426 0.863780 0.156 Uiso 0.5 1 calc R . P J 1
C25' C 0.2776(11) 0.7617(13) 0.7363(14) 0.124(7) Uani 0.5 1 d D U P J 5
H25D H 0.277000 0.767631 0.790158 0.185 Uiso 0.5 1 calc R . P J 5
H25E H 0.286729 0.802431 0.715094 0.185 Uiso 0.5 1 calc R . P J 5
H25F H 0.234692 0.745750 0.705577 0.185 Uiso 0.5 1 calc R . P J 5
C26 C 0.3173(13) 0.6350(13) 0.4951(12) 0.123(7) Uani 0.5 1 d D U P J 1
H26A H 0.278912 0.661671 0.492832 0.184 Uiso 0.5 1 calc R . P J 1
H26B H 0.337175 0.648201 0.454498 0.184 Uiso 0.5 1 calc R . P J 1
H26C H 0.303596 0.590466 0.487040 0.184 Uiso 0.5 1 calc R . P J 1
C26' C 0.3857(16) 0.6515(14) 0.4875(10) 0.126(7) Uani 0.5 1 d D U P J 5
H26D H 0.342845 0.672598 0.469253 0.188 Uiso 0.5 1 calc R . P J 5
H26E H 0.419625 0.678270 0.476170 0.188 Uiso 0.5 1 calc R . P J 5
H26F H 0.383998 0.610515 0.461118 0.188 Uiso 0.5 1 calc R . P J 5
C27 C 0.5168(12) 0.7069(11) 0.5384(13) 0.104(6) Uani 0.5 1 d D U P J 1
H27A H 0.538034 0.747006 0.559201 0.156 Uiso 0.5 1 calc R . P J 1
H27B H 0.548208 0.680131 0.521857 0.156 Uiso 0.5 1 calc R . P J 1
H27C H 0.478663 0.715580 0.494031 0.156 Uiso 0.5 1 calc R . P J 1
C27' C 0.5826(13) 0.6942(14) 0.6226(19) 0.136(7) Uani 0.5 1 d D U P J 5
H27D H 0.598158 0.737787 0.635047 0.204 Uiso 0.5 1 calc R . P J 5
H27E H 0.618176 0.664337 0.645909 0.204 Uiso 0.5 1 calc R . P J 5
H27F H 0.568842 0.688512 0.566208 0.204 Uiso 0.5 1 calc R . P J 5
C28 C 0.6346(9) 0.6724(9) 0.7113(13) 0.087(5) Uani 0.5 1 d D U P J 1
H28A H 0.671113 0.644333 0.737230 0.131 Uiso 0.5 1 calc R . P J 1
H28B H 0.618050 0.660459 0.656629 0.131 Uiso 0.5 1 calc R . P J 1
H28C H 0.650192 0.716500 0.715230 0.131 Uiso 0.5 1 calc R . P J 1
C28' C 0.6053(9) 0.7196(9) 0.8883(11) 0.095(5) Uani 0.5 1 d D U P J 5
H28D H 0.620830 0.760400 0.874076 0.143 Uiso 0.5 1 calc R . P J 5
H28E H 0.576516 0.727031 0.921630 0.143 Uiso 0.5 1 calc R . P J 5
H28F H 0.643034 0.693799 0.916279 0.143 Uiso 0.5 1 calc R . P J 5
C29 C 0.4835(12) 0.8012(8) 0.8345(13) 0.092(4) Uani 0.5 1 d D . P J 1
H29A H 0.508168 0.832056 0.812932 0.138 Uiso 0.5 1 calc R . P J 1
H29B H 0.436427 0.810822 0.816056 0.138 Uiso 0.5 1 calc R . P J 1
H29C H 0.498106 0.803454 0.891194 0.138 Uiso 0.5 1 calc R . P J 1
C29' C 0.4342(12) 0.8242(8) 0.8166(14) 0.092(4) Uani 0.5 1 d D . P J 5
H29D H 0.412895 0.828896 0.858021 0.138 Uiso 0.5 1 calc R . P J 5
H29E H 0.471604 0.853547 0.825766 0.138 Uiso 0.5 1 calc R . P J 5
H29F H 0.402562 0.834016 0.766627 0.138 Uiso 0.5 1 calc R . P J 5
C30 C 0.3889(10) 0.8006(13) 0.6067(15) 0.085(6) Uani 0.5 1 d D U P J 1
H30A H 0.341985 0.807079 0.601063 0.128 Uiso 0.5 1 calc R . P J 1
H30B H 0.412550 0.840757 0.621857 0.128 Uiso 0.5 1 calc R . P J 1
H30C H 0.394772 0.786231 0.557304 0.128 Uiso 0.5 1 calc R . P J 1
C30' C 0.4204(15) 0.7990(14) 0.5931(13) 0.109(7) Uani 0.5 1 d D U P J 5
H30D H 0.456147 0.828838 0.616010 0.163 Uiso 0.5 1 calc R . P J 5
H30E H 0.430509 0.775963 0.550507 0.163 Uiso 0.5 1 calc R . P J 5
H30F H 0.379158 0.822495 0.573221 0.163 Uiso 0.5 1 calc R . P J 5
C14' C 0.0857(18) -0.0171(18) 0.9658(15) 0.094(4) Uani 0.285(14) 1 d D . P I 5
H14D H 0.074836 0.015528 0.999028 0.141 Uiso 0.285(14) 1 calc GR . P I 5
H14E H 0.127975 -0.036670 0.992615 0.141 Uiso 0.285(14) 1 calc GR . P I 5
H14F H 0.051247 -0.049742 0.954147 0.141 Uiso 0.285(14) 1 calc GR . P I 5


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.026(5) . ?
V1 O7 1.971(5) . ?
V1 O8 1.971(5) . ?
V1 O9 1.973(5) . ?
V1 O10 1.964(6) . ?
V1 O19 2.120(5) . ?
V2 O2 1.594(5) . ?
V2 O7 1.980(5) . ?
V2 O11 1.987(6) . ?
V2 O14 1.984(7) . ?
V2 O15 2.040(6) . ?
V2 O19 2.318(5) . ?
V3 O3 1.596(6) . ?
V3 O8 1.988(5) . ?
V3 O11 2.001(6) . ?
V3 O12 2.002(5) . ?
V3 O16 2.009(6) . ?
V3 O19 2.331(5) . ?
V4 O4 1.595(5) . ?
V4 O9 1.986(6) . ?
V4 O12 1.978(6) . ?
V4 O13 1.982(6) . ?
V4 O17 2.006(6) . ?
V4 O19 2.348(5) . ?
V5 O5 1.582(7) . ?
V5 O10 1.986(6) . ?
V5 O13 1.997(6) . ?
V5 O14 1.994(6) . ?
V5 O18 2.017(7) . ?
V5 O19 2.294(5) . ?
V6 O6 1.588(6) . ?
V6 O15 1.921(6) . ?
V6 O16 1.919(7) . ?
V6 O17 1.946(6) . ?
V6 O18 1.929(7) . ?
V6 O19 2.281(5) . ?
P1 O1 1.467(6) . ?
P1 C1 1.765(11) . ?
P1 C2 1.748(12) . ?
P1 C3 1.801(10) . ?
O7 C4 1.462(14) . ?
O7 C4' 1.470(12) . ?
O8 C5 1.434(13) . ?
O8 C5' 1.423(14) . ?
O9 C6 1.447(11) . ?
O9 C6' 1.446(13) . ?
O10 C7 1.414(10) . ?
O11 C8 1.404(15) . ?
O11 C8' 1.407(14) . ?
O12 C9 1.423(11) . ?
O13 C10 1.435(14) . ?
O13 C10' 1.446(16) . ?
O14 C11 1.484(13) . ?
O14 C11' 1.490(12) . ?
O15 C12 1.413(13) . ?
O15 C12' 1.415(15) . ?
O16 C13 1.486(12) . ?
O16 C13' 1.487(15) . ?
O17 C14 1.405(13) . ?
O17 C14' 1.415(15) . ?
O18 C15 1.407(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4' H4'A 0.9600 . ?
C4' H4'B 0.9600 . ?
C4' H4'C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5' H5'A 0.9600 . ?
C5' H5'B 0.9600 . ?
C5' H5'C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6' H6'A 0.9600 . ?
C6' H6'B 0.9600 . ?
C6' H6'C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8' H8'A 0.9600 . ?
C8' H8'B 0.9600 . ?
C8' H8'C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13' H13D 0.9600 . ?
C13' H13E 0.9600 . ?
C13' H13F 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
V7 O20 2.022(5) . ?
V7 O26 2.138(13) . ?
V7 O26' 1.857(14) . ?
V7 O27 2.109(9) . ?
V7 O27' 1.808(10) . ?
V7 O28 1.872(9) . ?
V7 O28' 2.072(9) . ?
V7 O29 1.795(15) . ?
V7 O29' 2.117(14) . ?
V7 O38 2.090(5) . ?
V8 O21 1.590(9) . ?
V8 O26 1.926(16) . ?
V8 O30 1.906(14) . ?
V8 O33 1.988(15) . ?
V8 O34 1.880(11) . ?
V8 O38 2.416(6) . ?
V8' O21' 1.592(9) . ?
V8' O26' 1.977(16) . ?
V8' O30' 1.824(18) . ?
V8' O33' 1.990(16) . ?
V8' O34' 1.913(12) . ?
V8' O38 1.995(6) . ?
V9 O22 1.616(10) . ?
V9 O27 2.018(10) . ?
V9 O30 2.031(17) . ?
V9 O31 1.909(12) . ?
V9 O35 1.988(11) . ?
V9 O38 2.426(6) . ?
V9' O22' 1.626(10) . ?
V9' O27' 2.005(10) . ?
V9' O30' 2.125(19) . ?
V9' O31' 2.019(13) . ?
V9' O35' 1.985(11) . ?
V9' O38 2.301(5) . ?
V10 O23 1.580(9) . ?
V10 O28 1.999(10) . ?
V10 O31 2.096(13) . ?
V10 O32 1.982(15) . ?
V10 O36 1.970(10) . ?
V10 O38 2.212(6) . ?
V10' O23' 1.573(9) . ?
V10' O28' 1.997(10) . ?
V10' O31' 2.010(10) . ?
V10' O32' 1.986(11) . ?
V10' O36' 1.991(10) . ?
V11 O24 1.611(10) . ?
V11 O29 1.994(15) . ?
V11 O32 2.002(13) . ?
V11 O33 2.003(13) . ?
V11 O37 2.10(8) . ?
V11 O38 2.213(7) . ?
V11' O24' 1.615(9) . ?
V11' O29' 2.015(15) . ?
V11' O32' 1.952(10) . ?
V11' O33' 2.018(14) . ?
V11' O37' 1.90(8) . ?
V11' O38 2.366(7) . ?
V12 O25 1.586(8) . ?
V12 O34 2.021(12) . ?
V12 O35 1.981(12) . ?
V12 O36 2.011(11) . ?
V12 O37 1.90(11) . ?
V12 O38 2.308(6) . ?
V12' O25' 1.581(8) . ?
V12' O34' 2.002(12) . ?
V12' O35' 1.986(12) . ?
V12' O36' 1.978(11) . ?
V12' O37' 2.07(9) . ?
V12' O38 2.445(6) . ?
P2 O20 1.497(5) . ?
P2 C16 1.777(10) . ?
P2 C17 1.807(11) . ?
P2 C18 1.785(9) . ?
O26 C19 1.405(14) . ?
O26' C19' 1.407(14) . ?
O27 C20 1.398(13) . ?
O27' C20' 1.404(13) . ?
O28 C21 1.443(15) . ?
O28' C21' 1.447(15) . ?
O29 C22 1.420(14) . ?
O29' C22' 1.420(14) . ?
O30 C23 1.398(17) . ?
O30' C23' 1.402(17) . ?
O31 C24 1.454(17) . ?
O31' C24' 1.441(17) . ?
O32 C25 1.475(16) . ?
O32' C25' 1.480(16) . ?
O33 C26 1.390(16) . ?
O33' C26' 1.395(16) . ?
O34 C27 1.427(16) . ?
O34' C27' 1.424(16) . ?
O35 C28 1.424(15) . ?
O35' C28' 1.426(15) . ?
O36 C29 1.419(16) . ?
O36' C29' 1.423(16) . ?
O37 C30 1.39(3) . ?
O37' C30' 1.39(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27' H27D 0.9600 . ?
C27' H27E 0.9600 . ?
C27' H27F 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29' H29D 0.9600 . ?
C29' H29E 0.9600 . ?
C29' H29F 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30' H30D 0.9600 . ?
C30' H30E 0.9600 . ?
C30' H30F 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?

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
O1 V1 O19 178.8(2) . . ?
O7 V1 O1 95.8(2) . . ?
O7 V1 O9 170.5(2) . . ?
O7 V1 O19 84.6(2) . . ?
O8 V1 O1 95.4(3) . . ?
O8 V1 O7 89.3(2) . . ?
O8 V1 O9 90.2(2) . . ?
O8 V1 O19 85.7(2) . . ?
O9 V1 O1 93.7(2) . . ?
O9 V1 O19 85.9(2) . . ?
O10 V1 O1 93.9(3) . . ?
O10 V1 O7 90.1(2) . . ?
O10 V1 O8 170.7(2) . . ?
O10 V1 O9 88.8(2) . . ?
O10 V1 O19 84.9(2) . . ?
O2 V2 O7 102.9(3) . . ?
O2 V2 O11 101.7(3) . . ?
O2 V2 O14 99.7(3) . . ?
O2 V2 O15 100.2(3) . . ?
O2 V2 O19 177.3(3) . . ?
O7 V2 O11 88.7(2) . . ?
O7 V2 O14 88.6(3) . . ?
O7 V2 O15 157.0(2) . . ?
O7 V2 O19 79.31(18) . . ?
O11 V2 O15 85.7(3) . . ?
O11 V2 O19 79.79(19) . . ?
O14 V2 O11 158.4(2) . . ?
O14 V2 O15 88.4(3) . . ?
O14 V2 O19 78.7(2) . . ?
O15 V2 O19 77.7(2) . . ?
O3 V3 O8 101.5(3) . . ?
O3 V3 O11 100.0(3) . . ?
O3 V3 O12 101.4(3) . . ?
O3 V3 O16 100.3(3) . . ?
O3 V3 O19 178.4(3) . . ?
O8 V3 O11 88.8(2) . . ?
O8 V3 O12 87.9(2) . . ?
O8 V3 O16 158.2(2) . . ?
O8 V3 O19 79.89(19) . . ?
O11 V3 O12 158.6(2) . . ?
O11 V3 O16 88.8(3) . . ?
O11 V3 O19 79.2(2) . . ?
O12 V3 O16 86.5(2) . . ?
O12 V3 O19 79.44(19) . . ?
O16 V3 O19 78.3(2) . . ?
O4 V4 O9 102.3(3) . . ?
O4 V4 O12 100.1(3) . . ?
O4 V4 O13 101.1(3) . . ?
O4 V4 O17 100.3(3) . . ?
O4 V4 O19 177.9(3) . . ?
O9 V4 O17 157.3(2) . . ?
O9 V4 O19 79.73(19) . . ?
O12 V4 O9 88.2(2) . . ?
O12 V4 O13 158.7(2) . . ?
O12 V4 O17 87.9(2) . . ?
O12 V4 O19 79.50(19) . . ?
O13 V4 O9 88.8(3) . . ?
O13 V4 O17 86.8(3) . . ?
O13 V4 O19 79.3(2) . . ?
O17 V4 O19 77.62(19) . . ?
O5 V5 O10 102.0(4) . . ?
O5 V5 O13 98.3(3) . . ?
O5 V5 O14 102.2(3) . . ?
O5 V5 O18 100.4(4) . . ?
O5 V5 O19 177.7(3) . . ?
O10 V5 O13 88.6(3) . . ?
O10 V5 O14 89.1(3) . . ?
O10 V5 O18 157.6(3) . . ?
O10 V5 O19 79.9(2) . . ?
O13 V5 O18 87.8(3) . . ?
O13 V5 O19 80.3(2) . . ?
O14 V5 O13 159.3(3) . . ?
O14 V5 O18 86.6(3) . . ?
O14 V5 O19 79.1(2) . . ?
O18 V5 O19 77.7(2) . . ?
O6 V6 O15 99.6(3) . . ?
O6 V6 O16 99.2(3) . . ?
O6 V6 O17 98.9(3) . . ?
O6 V6 O18 99.7(4) . . ?
O6 V6 O19 179.2(4) . . ?
O15 V6 O17 161.4(2) . . ?
O15 V6 O18 89.0(3) . . ?
O15 V6 O19 81.0(2) . . ?
O16 V6 O15 89.6(3) . . ?
O16 V6 O17 87.4(3) . . ?
O16 V6 O18 161.0(3) . . ?
O16 V6 O19 81.4(2) . . ?
O17 V6 O19 80.4(2) . . ?
O18 V6 O17 87.9(3) . . ?
O18 V6 O19 79.7(2) . . ?
O1 P1 C1 111.3(5) . . ?
O1 P1 C2 112.1(4) . . ?
O1 P1 C3 113.8(6) . . ?
C1 P1 C3 107.2(6) . . ?
C2 P1 C1 107.2(6) . . ?
C2 P1 C3 104.7(6) . . ?
P1 O1 V1 168.6(4) . . ?
V1 O7 V2 105.7(2) . . ?
C4 O7 V1 128.3(11) . . ?
C4 O7 V2 117.7(12) . . ?
C4' O7 V1 124.0(8) . . ?
C4' O7 V2 125.0(8) . . ?
V1 O8 V3 104.8(3) . . ?
C5 O8 V1 129.5(8) . . ?
C5 O8 V3 124.8(8) . . ?
C5' O8 V1 119.4(14) . . ?
C5' O8 V3 119.4(12) . . ?
V1 O9 V4 105.1(2) . . ?
C6 O9 V1 127.6(7) . . ?
C6 O9 V4 125.3(8) . . ?
C6' O9 V1 120.0(15) . . ?
C6' O9 V4 108.8(15) . . ?
V1 O10 V5 104.8(2) . . ?
C7 O10 V1 128.7(7) . . ?
C7 O10 V5 126.1(7) . . ?
V2 O11 V3 111.0(2) . . ?
C8 O11 V2 124.1(14) . . ?
C8 O11 V3 122.3(14) . . ?
C8' O11 V2 122.1(9) . . ?
C8' O11 V3 118.5(10) . . ?
V4 O12 V3 111.6(2) . . ?
C9 O12 V3 120.7(6) . . ?
C9 O12 V4 116.1(5) . . ?
V4 O13 V5 110.7(3) . . ?
C10 O13 V4 119.4(7) . . ?
C10 O13 V5 121.8(7) . . ?
C10' O13 V4 119.9(15) . . ?
C10' O13 V5 117.2(15) . . ?
V2 O14 V5 111.4(3) . . ?
C11 O14 V2 126.8(11) . . ?
C11 O14 V5 121.6(11) . . ?
C11' O14 V2 114.8(9) . . ?
C11' O14 V5 114.9(9) . . ?
V6 O15 V2 110.9(3) . . ?
C12 O15 V2 120.0(9) . . ?
C12 O15 V6 120.2(8) . . ?
C12' O15 V2 120(2) . . ?
C12' O15 V6 128(2) . . ?
V6 O16 V3 111.1(3) . . ?
C13 O16 V3 115.8(7) . . ?
C13 O16 V6 117.7(7) . . ?
C13' O16 V3 118.7(19) . . ?
C13' O16 V6 122(2) . . ?
V6 O17 V4 111.9(2) . . ?
C14 O17 V4 115.3(8) . . ?
C14 O17 V6 123.0(7) . . ?
C14' O17 V4 122.9(15) . . ?
C14' O17 V6 115.1(16) . . ?
V6 O18 V5 111.6(3) . . ?
C15 O18 V5 119.1(7) . . ?
C15 O18 V6 119.8(8) . . ?
V1 O19 V2 90.34(17) . . ?
V1 O19 V3 89.52(19) . . ?
V1 O19 V4 89.24(18) . . ?
V1 O19 V5 90.28(17) . . ?
V1 O19 V6 178.5(2) . . ?
V2 O19 V3 89.99(17) . . ?
V2 O19 V4 179.3(3) . . ?
V3 O19 V4 89.45(16) . . ?
V5 O19 V2 90.86(16) . . ?
V5 O19 V3 179.1(2) . . ?
V5 O19 V4 89.70(17) . . ?
V6 O19 V2 90.38(18) . . ?
V6 O19 V3 89.19(16) . . ?
V6 O19 V4 90.04(16) . . ?
V6 O19 V5 91.00(19) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O7 C4 H4A 109.5 . . ?
O7 C4 H4B 109.5 . . ?
O7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O7 C4' H4'A 109.5 . . ?
O7 C4' H4'B 109.5 . . ?
O7 C4' H4'C 109.5 . . ?
H4'A C4' H4'B 109.5 . . ?
H4'A C4' H4'C 109.5 . . ?
H4'B C4' H4'C 109.5 . . ?
O8 C5 H5A 109.5 . . ?
O8 C5 H5B 109.5 . . ?
O8 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O8 C5' H5'A 109.5 . . ?
O8 C5' H5'B 109.5 . . ?
O8 C5' H5'C 109.5 . . ?
H5'A C5' H5'B 109.5 . . ?
H5'A C5' H5'C 109.5 . . ?
H5'B C5' H5'C 109.5 . . ?
O9 C6 H6A 109.5 . . ?
O9 C6 H6B 109.5 . . ?
O9 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O9 C6' H6'A 109.5 . . ?
O9 C6' H6'B 109.5 . . ?
O9 C6' H6'C 109.5 . . ?
H6'A C6' H6'B 109.5 . . ?
H6'A C6' H6'C 109.5 . . ?
H6'B C6' H6'C 109.5 . . ?
O10 C7 H7A 109.5 . . ?
O10 C7 H7B 109.5 . . ?
O10 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O11 C8 H8A 109.5 . . ?
O11 C8 H8B 109.5 . . ?
O11 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O11 C8' H8'A 109.5 . . ?
O11 C8' H8'B 109.5 . . ?
O11 C8' H8'C 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
O12 C9 H9A 109.5 . . ?
O12 C9 H9B 109.5 . . ?
O12 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O13 C10 H10A 109.5 . . ?
O13 C10 H10B 109.5 . . ?
O13 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O13 C10' H10D 109.5 . . ?
O13 C10' H10E 109.5 . . ?
O13 C10' H10F 109.5 . . ?
H10D C10' H10E 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
O14 C11 H11A 109.5 . . ?
O14 C11 H11B 109.5 . . ?
O14 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O14 C11' H11D 109.5 . . ?
O14 C11' H11E 109.5 . . ?
O14 C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
O15 C12 H12A 109.5 . . ?
O15 C12 H12B 109.5 . . ?
O15 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O15 C12' H12D 109.5 . . ?
O15 C12' H12E 109.5 . . ?
O15 C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O16 C13 H13A 109.5 . . ?
O16 C13 H13B 109.5 . . ?
O16 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O16 C13' H13D 109.5 . . ?
O16 C13' H13E 109.5 . . ?
O16 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
O17 C14 H14A 109.5 . . ?
O17 C14 H14B 109.5 . . ?
O17 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O18 C15 H15A 109.5 . . ?
O18 C15 H15B 109.5 . . ?
O18 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O20 V7 O26 92.5(5) . . ?
O20 V7 O27 95.8(3) . . ?
O20 V7 O28' 94.1(3) . . ?
O20 V7 O29' 97.6(4) . . ?
O20 V7 O38 177.9(2) . . ?
O26' V7 O20 99.7(5) . . ?
O26' V7 O28' 163.7(6) . . ?
O26' V7 O29' 86.7(6) . . ?
O26' V7 O38 78.6(5) . . ?
O27 V7 O26 81.3(5) . . ?
O27' V7 O20 94.1(4) . . ?
O27' V7 O26' 97.5(6) . . ?
O27' V7 O28' 90.1(5) . . ?
O27' V7 O29' 166.7(5) . . ?
O27' V7 O38 87.3(3) . . ?
O28 V7 O20 97.7(3) . . ?
O28 V7 O26 165.1(5) . . ?
O28 V7 O27 86.9(4) . . ?
O28 V7 O38 84.4(3) . . ?
O28' V7 O29' 82.9(5) . . ?
O28' V7 O38 87.4(3) . . ?
O29 V7 O20 91.2(5) . . ?
O29 V7 O26 90.2(6) . . ?
O29 V7 O27 169.2(4) . . ?
O29 V7 O28 100.3(5) . . ?
O29 V7 O38 88.0(4) . . ?
O38 V7 O26 85.5(5) . . ?
O38 V7 O27 84.8(3) . . ?
O38 V7 O29' 81.1(4) . . ?
O21 V8 O26 97.0(6) . . ?
O21 V8 O30 99.7(7) . . ?
O21 V8 O33 97.6(6) . . ?
O21 V8 O34 99.5(6) . . ?
O21 V8 O38 175.3(5) . . ?
O26 V8 O33 89.0(7) . . ?
O26 V8 O38 82.0(4) . . ?
O30 V8 O26 88.3(6) . . ?
O30 V8 O33 162.6(6) . . ?
O30 V8 O38 84.8(5) . . ?
O33 V8 O38 77.8(4) . . ?
O34 V8 O26 163.6(5) . . ?
O34 V8 O30 88.9(6) . . ?
O34 V8 O33 88.8(6) . . ?
O34 V8 O38 81.7(4) . . ?
O21' V8' O26' 99.6(7) . . ?
O21' V8' O30' 99.7(9) . . ?
O21' V8' O33' 95.0(8) . . ?
O21' V8' O34' 99.1(6) . . ?
O21' V8' O38 176.9(7) . . ?
O26' V8' O33' 88.6(7) . . ?
O26' V8' O38 78.2(4) . . ?
O30' V8' O26' 87.8(6) . . ?
O30' V8' O33' 165.2(6) . . ?
O30' V8' O34' 89.3(6) . . ?
O30' V8' O38 82.5(5) . . ?
O33' V8' O38 82.8(4) . . ?
O34' V8' O26' 161.3(5) . . ?
O34' V8' O33' 89.5(7) . . ?
O34' V8' O38 83.1(4) . . ?
O22 V9 O27 101.3(6) . . ?
O22 V9 O30 99.6(7) . . ?
O22 V9 O31 99.7(8) . . ?
O22 V9 O35 100.6(6) . . ?
O22 V9 O38 178.4(7) . . ?
O27 V9 O30 87.4(5) . . ?
O27 V9 O38 78.5(3) . . ?
O30 V9 O38 82.0(4) . . ?
O31 V9 O27 87.1(5) . . ?
O31 V9 O30 160.6(5) . . ?
O31 V9 O35 89.9(5) . . ?
O31 V9 O38 78.7(4) . . ?
O35 V9 O27 158.1(4) . . ?
O35 V9 O30 88.4(5) . . ?
O35 V9 O38 79.6(3) . . ?
O22' V9' O27' 100.1(6) . . ?
O22' V9' O30' 103.5(7) . . ?
O22' V9' O31' 99.5(7) . . ?
O22' V9' O35' 99.5(6) . . ?
O22' V9' O38 172.4(7) . . ?
O27' V9' O30' 86.1(5) . . ?
O27' V9' O31' 88.1(5) . . ?
O27' V9' O38 77.3(3) . . ?
O30' V9' O38 69.3(4) . . ?
O31' V9' O30' 156.9(5) . . ?
O31' V9' O38 87.6(3) . . ?
O35' V9' O27' 160.3(4) . . ?
O35' V9' O30' 89.9(5) . . ?
O35' V9' O31' 88.1(5) . . ?
O35' V9' O38 83.3(4) . . ?
O23 V10 O28 102.9(5) . . ?
O23 V10 O31 101.0(7) . . ?
O23 V10 O32 102.8(7) . . ?
O23 V10 O36 99.4(6) . . ?
O23 V10 O38 178.2(6) . . ?
O28 V10 O31 86.2(5) . . ?
O28 V10 O38 78.4(3) . . ?
O31 V10 O38 80.3(3) . . ?
O32 V10 O28 86.2(5) . . ?
O32 V10 O31 156.1(4) . . ?
O32 V10 O38 76.0(3) . . ?
O36 V10 O28 157.7(4) . . ?
O36 V10 O31 89.4(5) . . ?
O36 V10 O32 89.1(5) . . ?
O36 V10 O38 79.3(3) . . ?
O23' V10' O28' 101.6(5) . . ?
O23' V10' O31' 100.7(6) . . ?
O23' V10' O32' 100.7(6) . . ?
O23' V10' O36' 100.8(6) . . ?
O28' V10' O31' 86.8(5) . . ?
O32' V10' O28' 87.0(4) . . ?
O32' V10' O31' 158.5(4) . . ?
O32' V10' O36' 88.8(4) . . ?
O36' V10' O28' 157.6(4) . . ?
O36' V10' O31' 89.1(5) . . ?
O24 V11 O29 101.0(7) . . ?
O24 V11 O32 99.2(7) . . ?
O24 V11 O33 102.7(7) . . ?
O24 V11 O37 101(3) . . ?
O24 V11 O38 174.7(6) . . ?
O29 V11 O32 88.5(5) . . ?
O29 V11 O33 87.2(6) . . ?
O29 V11 O37 158(2) . . ?
O29 V11 O38 79.9(5) . . ?
O32 V11 O33 158.1(6) . . ?
O32 V11 O37 86.8(18) . . ?
O32 V11 O38 75.6(4) . . ?
O33 V11 O37 89(2) . . ?
O33 V11 O38 82.6(5) . . ?
O37 V11 O38 78(2) . . ?
O24' V11' O29' 100.2(7) . . ?
O24' V11' O32' 100.1(7) . . ?
O24' V11' O33' 100.9(7) . . ?
O24' V11' O37' 101(2) . . ?
O24' V11' O38 173.6(7) . . ?
O29' V11' O33' 86.6(7) . . ?
O29' V11' O38 76.8(4) . . ?
O32' V11' O29' 88.5(5) . . ?
O32' V11' O33' 159.0(6) . . ?
O32' V11' O38 85.6(4) . . ?
O33' V11' O38 73.4(4) . . ?
O37' V11' O29' 159(2) . . ?
O37' V11' O32' 89(3) . . ?
O37' V11' O33' 88(3) . . ?
O37' V11' O38 82(2) . . ?
O25 V12 O34 101.3(6) . . ?
O25 V12 O35 98.4(7) . . ?
O25 V12 O36 100.9(6) . . ?
O25 V12 O37 98.9(19) . . ?
O25 V12 O38 176.9(5) . . ?
O34 V12 O38 81.6(3) . . ?
O35 V12 O34 86.9(6) . . ?
O35 V12 O36 88.1(5) . . ?
O35 V12 O38 82.7(3) . . ?
O36 V12 O34 157.7(4) . . ?
O36 V12 O38 76.2(3) . . ?
O37 V12 O34 93(2) . . ?
O37 V12 O35 162.5(17) . . ?
O37 V12 O36 86(2) . . ?
O37 V12 O38 79.9(18) . . ?
O25' V12' O34' 100.0(6) . . ?
O25' V12' O35' 100.9(7) . . ?
O25' V12' O36' 103.3(6) . . ?
O25' V12' O37' 102.6(18) . . ?
O25' V12' O38 170.6(5) . . ?
O34' V12' O37' 86(3) . . ?
O34' V12' O38 70.5(3) . . ?
O35' V12' O34' 89.3(6) . . ?
O35' V12' O37' 156.5(17) . . ?
O35' V12' O38 79.6(3) . . ?
O36' V12' O34' 156.6(4) . . ?
O36' V12' O35' 87.7(5) . . ?
O36' V12' O37' 88(3) . . ?
O36' V12' O38 86.1(3) . . ?
O37' V12' O38 77.1(16) . . ?
O20 P2 C16 110.7(4) . . ?
O20 P2 C17 112.0(4) . . ?
O20 P2 C18 113.9(4) . . ?
C16 P2 C17 107.5(6) . . ?
C16 P2 C18 107.2(5) . . ?
C18 P2 C17 105.0(5) . . ?
P2 O20 V7 173.1(4) . . ?
V8 O26 V7 102.9(6) . . ?
C19 O26 V7 129.8(14) . . ?
C19 O26 V8 127.0(13) . . ?
V7 O26' V8' 105.9(7) . . ?
C19' O26' V7 129.1(14) . . ?
C19' O26' V8' 124.9(13) . . ?
V9 O27 V7 104.4(4) . . ?
C20 O27 V7 130.6(11) . . ?
C20 O27 V9 123.8(12) . . ?
V7 O27' V9' 106.8(4) . . ?
C20' O27' V7 127.4(13) . . ?
C20' O27' V9' 123.6(12) . . ?
V7 O28 V10 105.5(4) . . ?
C21 O28 V7 128.5(11) . . ?
C21 O28 V10 115.5(12) . . ?
V10' O28' V7 108.0(4) . . ?
C21' O28' V7 124.1(10) . . ?
C21' O28' V10' 115.6(10) . . ?
V7 O29 V11 104.0(6) . . ?
C22 O29 V7 125.3(15) . . ?
C22 O29 V11 123.9(12) . . ?
V11' O29' V7 106.2(6) . . ?
C22' O29' V7 126.6(14) . . ?
C22' O29' V11' 119.9(12) . . ?
V8 O30 V9 109.7(6) . . ?
C23 O30 V8 124.1(14) . . ?
C23 O30 V9 120.7(15) . . ?
V8' O30' V9' 110.2(6) . . ?
C23' O30' V8' 129.1(18) . . ?
C23' O30' V9' 111.5(18) . . ?
V9 O31 V10 110.6(4) . . ?
C24 O31 V9 116.5(12) . . ?
C24 O31 V10 114.0(13) . . ?
V10' O31' V9' 108.8(4) . . ?
C24' O31' V9' 117.1(13) . . ?
C24' O31' V10' 119.2(11) . . ?
V10 O32 V11 111.9(5) . . ?
C25 O32 V10 116.2(14) . . ?
C25 O32 V11 115.8(13) . . ?
V11' O32' V10' 113.0(5) . . ?
C25' O32' V10' 120.7(11) . . ?
C25' O32' V11' 125.2(11) . . ?
V8 O33 V11 109.9(6) . . ?
C26 O33 V8 122.0(15) . . ?
C26 O33 V11 126.3(15) . . ?
V8' O33' V11' 108.0(6) . . ?
C26' O33' V8' 127.8(16) . . ?
C26' O33' V11' 122.9(16) . . ?
V8 O34 V12 111.0(5) . . ?
C27 O34 V8 131.3(13) . . ?
C27 O34 V12 117.4(12) . . ?
V8' O34' V12' 112.6(5) . . ?
C27' O34' V8' 121.3(14) . . ?
C27' O34' V12' 124.2(14) . . ?
V12 O35 V9 110.5(5) . . ?
C28 O35 V9 119.6(10) . . ?
C28 O35 V12 113.7(11) . . ?
V9' O35' V12' 110.1(5) . . ?
C28' O35' V9' 117.9(11) . . ?
C28' O35' V12' 118.0(11) . . ?
V10 O36 V12 111.2(4) . . ?
C29 O36 V10 118.1(11) . . ?
C29 O36 V12 120.6(11) . . ?
V12' O36' V10' 111.4(5) . . ?
C29' O36' V10' 118.5(11) . . ?
C29' O36' V12' 117.7(11) . . ?
V12 O37 V11 109(2) . . ?
C30 O37 V11 114(6) . . ?
C30 O37 V12 128(6) . . ?
V11' O37' V12' 112.9(16) . . ?
C30' O37' V11' 127(5) . . ?
C30' O37' V12' 113(6) . . ?
V7 O38 V8 89.5(2) . . ?
V7 O38 V9 92.2(2) . . ?
V7 O38 V9' 88.37(19) . . ?
V7 O38 V10 91.5(2) . . ?
V7 O38 V11 88.0(2) . . ?
V7 O38 V11' 95.6(2) . . ?
V7 O38 V12 175.2(3) . . ?
V7 O38 V12' 168.5(3) . . ?
V8 O38 V9 83.4(2) . . ?
V8' O38 V7 97.1(3) . . ?
V8' O38 V9' 97.8(3) . . ?
V8' O38 V11' 95.7(3) . . ?
V8' O38 V12' 93.8(2) . . ?
V9' O38 V11' 165.4(3) . . ?
V9' O38 V12' 86.57(19) . . ?
V10 O38 V8 173.7(3) . . ?
V10 O38 V9 90.4(2) . . ?
V10 O38 V11 96.5(3) . . ?
V10 O38 V12 93.2(2) . . ?
V11 O38 V8 89.7(2) . . ?
V11 O38 V9 173.1(3) . . ?
V11 O38 V12 92.2(2) . . ?
V11' O38 V12' 86.9(2) . . ?
V12 O38 V8 85.73(19) . . ?
V12 O38 V9 87.00(19) . . ?
P2 C16 H16A 109.5 . . ?
P2 C16 H16B 109.5 . . ?
P2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P2 C17 H17A 109.5 . . ?
P2 C17 H17B 109.5 . . ?
P2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
P2 C18 H18A 109.5 . . ?
P2 C18 H18B 109.5 . . ?
P2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O26 C19 H19A 109.5 . . ?
O26 C19 H19B 109.5 . . ?
O26 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O26' C19' H19D 109.5 . . ?
O26' C19' H19E 109.5 . . ?
O26' C19' H19F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
O27 C20 H20A 109.5 . . ?
O27 C20 H20B 109.5 . . ?
O27 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O27' C20' H20D 109.5 . . ?
O27' C20' H20E 109.5 . . ?
O27' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
O28 C21 H21A 109.5 . . ?
O28 C21 H21B 109.5 . . ?
O28 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O28' C21' H21D 109.5 . . ?
O28' C21' H21E 109.5 . . ?
O28' C21' H21F 109.5 . . ?
H21D C21' H21E 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O29 C22 H22A 109.5 . . ?
O29 C22 H22B 109.5 . . ?
O29 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O29' C22' H22D 109.5 . . ?
O29' C22' H22E 109.5 . . ?
O29' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
O30 C23 H23A 109.5 . . ?
O30 C23 H23B 109.5 . . ?
O30 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O30' C23' H23D 109.5 . . ?
O30' C23' H23E 109.5 . . ?
O30' C23' H23F 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
O31 C24 H24A 109.5 . . ?
O31 C24 H24B 109.5 . . ?
O31 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O31' C24' H24D 109.5 . . ?
O31' C24' H24E 109.5 . . ?
O31' C24' H24F 109.5 . . ?
H24D C24' H24E 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
O32 C25 H25A 109.5 . . ?
O32 C25 H25B 109.5 . . ?
O32 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O32' C25' H25D 109.5 . . ?
O32' C25' H25E 109.5 . . ?
O32' C25' H25F 109.5 . . ?
H25D C25' H25E 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
O33 C26 H26A 109.5 . . ?
O33 C26 H26B 109.5 . . ?
O33 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O33' C26' H26D 109.5 . . ?
O33' C26' H26E 109.5 . . ?
O33' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O34 C27 H27A 109.5 . . ?
O34 C27 H27B 109.5 . . ?
O34 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O34' C27' H27D 109.5 . . ?
O34' C27' H27E 109.5 . . ?
O34' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
O35 C28 H28A 109.5 . . ?
O35 C28 H28B 109.5 . . ?
O35 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O35' C28' H28D 109.5 . . ?
O35' C28' H28E 109.5 . . ?
O35' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
O36 C29 H29A 109.5 . . ?
O36 C29 H29B 109.5 . . ?
O36 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O36' C29' H29D 109.5 . . ?
O36' C29' H29E 109.5 . . ?
O36' C29' H29F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
O37 C30 H30A 109.5 . . ?
O37 C30 H30B 109.5 . . ?
O37 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O37' C30' H30D 109.5 . . ?
O37' C30' H30E 109.5 . . ?
O37' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
O17 C14' H14D 109.5 . . ?
O17 C14' H14E 109.5 . . ?
O17 C14' H14F 109.5 . . ?
H14D C14' H14E 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?

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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 O1 V1 -143(2) . . . . ?
C2 P1 O1 V1 97(2) . . . . ?
C3 P1 O1 V1 -22(2) . . . . ?
O20 V7 O26' V8' -177.3(6) . . . . ?
O20 V7 O26' C19' 4.8(16) . . . . ?
O20 V7 O27' V9' -177.6(4) . . . . ?
O20 V7 O27' C20' 18.6(17) . . . . ?
O20 V7 O28 V10 -176.5(4) . . . . ?
O20 V7 O28 C21 41.1(17) . . . . ?
O20 V7 O29 V11 -179.8(5) . . . . ?
O20 V7 O29 C22 -27.9(17) . . . . ?
O21 V8 O34 V12 177.1(7) . . . . ?
O21 V8 O34 C27 4.0(19) . . . . ?
O21' V8' O30' V9' 178.2(7) . . . . ?
O21' V8' O30' C23' -38(2) . . . . ?
O24' V11' O37' V12' 178(4) . . . . ?
O24' V11' O37' C30' -32(9) . . . . ?
O25 V12 O37 V11 176(3) . . . . ?
O25 V12 O37 C30 31(6) . . . . ?
O26 V7 O28 V10 51(2) . . . . ?
O26 V7 O28 C21 -92(3) . . . . ?
O26 V7 O29 V11 -87.3(6) . . . . ?
O26 V7 O29 C22 64.6(17) . . . . ?
O26 V8 O34 V12 -3(3) . . . . ?
O26 V8 O34 C27 -176(2) . . . . ?
O26' V7 O27' V9' 82.0(7) . . . . ?
O26' V7 O27' C20' -81.8(17) . . . . ?
O26' V8' O30' V9' -82.5(7) . . . . ?
O26' V8' O30' C23' 61.0(19) . . . . ?
O27 V7 O28 V10 88.1(5) . . . . ?
O27 V7 O28 C21 -54.3(17) . . . . ?
O27 V7 O29 V11 -49(3) . . . . ?
O27 V7 O29 C22 102(3) . . . . ?
O27' V7 O26' V8' -81.8(7) . . . . ?
O27' V7 O26' C19' 100.3(16) . . . . ?
O28 V7 O29 V11 82.2(6) . . . . ?
O28 V7 O29 C22 -126.0(16) . . . . ?
O28' V7 O26' V8' 35(2) . . . . ?
O28' V7 O26' C19' -142.7(18) . . . . ?
O28' V7 O27' V9' -83.5(5) . . . . ?
O28' V7 O27' C20' 112.7(17) . . . . ?
O29 V7 O28 V10 -83.9(6) . . . . ?
O29 V7 O28 C21 133.8(17) . . . . ?
O29' V7 O26' V8' 85.5(7) . . . . ?
O29' V7 O26' C19' -92.4(16) . . . . ?
O29' V7 O27' V9' -26(2) . . . . ?
O29' V7 O27' C20' 171(2) . . . . ?
O29' V11' O37' V12' -6(11) . . . . ?
O29' V11' O37' C30' 144(3) . . . . ?
O30 V8 O34 V12 -83.3(8) . . . . ?
O30 V8 O34 C27 103.7(18) . . . . ?
O32' V11' O37' V12' 78(4) . . . . ?
O32' V11' O37' C30' -132(8) . . . . ?
O33 V8 O34 V12 79.5(7) . . . . ?
O33 V8 O34 C27 -93.5(18) . . . . ?
O33' V8' O30' V9' -7(3) . . . . ?
O33' V8' O30' C23' 137(3) . . . . ?
O33' V11' O37' V12' -81(4) . . . . ?
O33' V11' O37' C30' 69(8) . . . . ?
O34 V12 O37 V11 74(3) . . . . ?
O34 V12 O37 C30 -71(6) . . . . ?
O34' V8' O30' V9' 79.0(6) . . . . ?
O34' V8' O30' C23' -137.5(19) . . . . ?
O35 V12 O37 V11 -14(10) . . . . ?
O35 V12 O37 C30 -159(3) . . . . ?
O36 V12 O37 V11 -83(3) . . . . ?
O36 V12 O37 C30 132(6) . . . . ?
O38 V7 O26' V8' 4.0(5) . . . . ?
O38 V7 O26' C19' -174.0(16) . . . . ?
O38 V7 O27' V9' 3.9(5) . . . . ?
O38 V7 O27' C20' -159.9(17) . . . . ?
O38 V7 O28 V10 3.0(4) . . . . ?
O38 V7 O28 C21 -139.3(17) . . . . ?
O38 V7 O29 V11 -1.7(5) . . . . ?
O38 V7 O29 C22 150.1(17) . . . . ?
O38 V8 O34 V12 1.7(6) . . . . ?
O38 V8 O34 C27 -171.3(18) . . . . ?
O38 V8' O30' V9' -4.1(5) . . . . ?
O38 V8' O30' C23' 139.4(19) . . . . ?
O38 V11' O37' V12' -8(4) . . . . ?
O38 V11' O37' C30' 142(8) . . . . ?
O38 V12 O37 V11 -7(2) . . . . ?
O38 V12 O37 C30 -152(6) . . . . ?

_olex2_submission_original_sample_id matbp15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.008
_oxdiff_exptl_absorpt_empirical_full_min 0.535
