# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_matmd09
_database_code_depnum_ccdc_archive 'CCDC 2285828'
loop_
_audit_author_name
_audit_author_address
'William W. Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2023-07-31 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;

_vrf_STRVA01_matmd09             
;
PROBLEM: _C           Flack test results are ambiguous. 
RESPONSE: The crystal was an inversion twin, whose component
mass ratio refined to 0.640(11):0.360(11).
;

_vrf_PLAT870_matmd09             
;
PROBLEM: _G ALERTS Related to Twinning Effects Suppressed! 
RESPONSE: The crystal was an inversion twin, whose component
mass ratio refined to 0.640(11):0.360(11).
;

_audit_creation_date             2020-10-07
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H44 O20 Ti2 V4'
_chemical_formula_sum            'C17 H44 O20 Ti2 V4'
_chemical_formula_weight         868.08
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         V4Ti2O21C17H36
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'
Ti Ti 0.2191 1.8069 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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                   18.8039(2)
_cell_length_b                   16.2998(2)
_cell_length_c                   10.42640(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3195.69(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    42086
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.2410
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   0.561
_shelx_estimated_absorpt_T_min   0.145
_exptl_absorpt_coefficient_mu    14.199
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.05775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange-brown
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            122147
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         79.150
_diffrn_reflns_theta_min         3.589
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -48.00  21.00   0.50    0.63    --  -49.75  50.00  61.00  138
  2  ω    -43.00 -18.00   0.50    2.53    --  -84.25  50.00  61.00   50
  3  ω   -101.00 -61.00   0.50    0.63    --  -49.75 -50.00 -85.00   80
  4  ω    -61.00 -33.00   0.50    0.63    --  -56.00 -81.00-108.83   56
  5  ω    -67.00 -42.00   0.50    0.63    --  -64.00 -79.00-139.47   50
  6  ω    -78.00 -45.00   0.50    2.53    --  -68.00 -83.00 -82.41   66
  7  ω    -74.00 -49.00   0.50    2.53    --  -72.00 -82.00 -45.80   50
  8  ω    -78.00 -49.00   0.50    2.53    --  -72.00 -82.00 -98.09   58
  9  ω    -79.00 -53.00   0.50    2.53    --  -76.00 -82.00-165.62   52
 10  ω    -83.00 -57.00   0.50    2.53    --  -80.00 -83.00-101.92   52
 11  ω    -86.00 -61.00   0.50    2.53    --  -84.25 -82.00-142.85   50
 12  ω    -88.00 -63.00   0.50    2.53    --  -84.25 -77.00-180.00   50
 13  ω    -89.00 -63.00   0.50    2.53    --  -84.25 -77.00-120.00   52
 14  ω    -91.00 -65.00   0.50    2.53    --  -84.25 -74.00-136.29   52
 15  ω    -96.00 -61.00   0.50    2.53    --  -84.25 -82.00 -90.29   70
 16  ω    -88.00 -63.00   0.50    2.53    --  -84.25 -77.00 -60.97   50
 17  ω    -81.00 -56.00   0.50    2.53    --  -76.00 -75.00 -14.81   50
 18  ω    -85.00 -55.00   0.50    2.53    --  -76.00 -77.00  11.81   60
 19  ω    -71.00 -45.00   0.50    0.63    --  -64.00 -72.00  71.95   52
 20  ω    -55.00 -29.00   0.50    0.63    --  -52.00 -82.00 127.79   52
 21  ω    -83.00 -38.00   0.50    0.63    --  -60.00 -81.00 112.32   90
 22  ω    -85.00 -60.00   0.50    2.53    --  -80.00 -74.00  25.07   50
 23  ω    -79.00 -53.00   0.50    2.53    --  -76.00 -82.00 -18.86   52
 24  ω    -90.00 -63.00   0.50    2.53    --  -84.25 -77.00   0.00   54
 25  ω    -89.00 -63.00   0.50    2.53    --  -84.25 -77.00  60.00   52
 26  ω    -86.00 -61.00   0.50    2.53    --  -84.25 -82.00  59.36   50
 27  ω    -87.00 -61.00   0.50    2.53    --  -84.25 -83.00  85.13   52
 28  ω    -87.00 -62.00   0.50    2.53    --  -84.25 -81.00 137.68   50
 29  ω    -89.00 -63.00   0.50    2.53    --  -84.25 -77.00 150.00   52
 30  ω    -87.00 -61.00   0.50    2.53    --  -84.25 -82.00 117.18   52
 31  ω    -88.00 -63.00   0.50    2.53    --  -84.25 -77.00  90.00   50
 32  ω    -93.00 -64.00   0.50    2.53    --  -84.25 -75.00  16.92   58
 33  ω    -92.00 -61.00   0.50    2.53    --  -84.25 -82.00 -25.50   62
 34  ω    -94.00 -65.00   0.50    2.53    --  -84.25 -74.00 -45.96   58
 35  ω   -121.00 -44.00   0.50    0.63    --  -49.75 -19.00  60.00  154
 36  ω      6.00  38.00   0.50    0.63    --   32.00  89.00 158.76   64
 37  ω     20.00  45.00   0.50    0.63    --   44.00  84.00 177.23   50
 38  ω     47.00  72.00   0.50    0.63    --   68.00  77.00 158.81   50
 39  ω     52.00  78.00   0.50    0.63    --   72.00  76.00 116.78   52
 40  ω     47.00 100.00   0.50    0.63    --   49.75  50.00  61.00  106
 41  ω     91.00 127.00   0.50    0.63    --   56.00  80.00  20.13   72
 42  ω     83.00 128.00   0.50    0.63    --   56.00  82.00 -65.63   90
 43  ω    143.00 168.00   0.50    2.53    --   96.00  78.00 -59.03   50
 44  ω    143.00 171.00   0.50    2.53    --  105.75  77.00 -30.00   56
 45  ω    142.00 177.00   0.50    2.53    --  105.75  77.00  30.00   70
 46  ω    136.00 161.00   0.50    2.53    --  105.75  50.00  61.00   50
 47  ω    139.00 172.00   0.50    2.53    --  105.75  77.00 120.00   66
 48  ω    143.00 173.00   0.50    2.53    --  105.75  77.00  90.00   60
 49  ω    151.00 176.00   0.50    2.53    --  105.75  77.00 150.00   50
 50  ω    123.00 158.00   0.50    2.53    --   92.00  83.00 138.36   70
 51  ω    114.00 139.00   0.50    0.63    --   68.00  77.00 158.81   50
 52  ω    123.00 166.00   0.50    2.53    --  105.75  61.00 120.00   86
 53  ω    126.00 160.00   0.50    2.53    --   96.00  74.00  34.84   68
 54  ω    125.00 151.00   0.50    2.53    --  105.75  61.00  30.00   52
 55  ω    126.00 178.00   0.50    2.53    --  105.75  15.00  30.00  104
 56  ω    123.00 152.00   0.50    2.53    --  105.75  61.00 -60.00   58
 57  ω    124.00 177.00   0.50    2.53    --  105.75  77.00-120.00  106
 58  ω    141.00 174.00   0.50    2.53    --  105.75  77.00-150.00   66
 59  ω     99.00 125.00   0.50    0.63    --   60.00  81.00-162.85   52
 60  ω     69.00  94.00   0.50    2.53    --   88.00  74.00-172.08   50
 61  ω     93.00 172.00   0.50    2.53    --  105.75  61.00-180.00  158
 62  ω     94.00 167.00   0.50    2.53    --  105.75  61.00 -30.00  146
 63  ω     86.00 138.00   0.50    2.53    --  105.75  77.00  30.00  104
 64  ω     92.00 118.00   0.50    2.53    --  105.75  61.00 120.00   52
 65  ω     92.00 143.00   0.50    2.53    --  105.75  61.00 150.00  102
 66  ω     86.00 146.00   0.50    2.53    --  105.75  77.00 150.00  120
 67  ω     92.00 158.00   0.50    2.53    --  105.75  61.00  90.00  132
 68  ω     91.00 134.00   0.50    2.53    --  105.75  77.00 -30.00   86
 69  ω     94.00 120.00   0.50    2.53    --  105.75  61.00 -60.00   52
 70  ω     92.00 178.00   0.50    2.53    --  105.75  61.00 -90.00  172
 71  ω     85.00 142.00   0.50    2.53    --  105.75  77.00 -90.00  114
 72  ω     87.00 117.00   0.50    2.53    --  105.75  77.00-150.00   60
 73  ω     92.00 169.00   0.50    2.53    --  105.75  61.00-150.00  154
 74  ω     93.00 162.00   0.50    2.53    --  105.75  61.00-120.00  138
 75  ω     92.00 117.00   0.50    2.53    --  105.75  61.00  30.00   50
 76  ω     93.00 161.00   0.50    2.53    --  105.75  61.00  60.00  136
 77  ω     78.00 104.00   0.50    2.53    --   96.00  74.00  34.84   52
 78  ω     85.00 155.00   0.50    2.53    --  105.75  77.00   0.00  140
 79  ω     85.00 132.00   0.50    2.53    --  105.75  77.00 120.00   94
 80  ω     85.00 177.00   0.50    2.53    --  105.75  77.00  60.00  184
 81  ω     85.00 177.00   0.50    2.53    --  105.75  77.00 -60.00  184
 82  ω     86.00 112.00   0.50    2.53    --  105.75  77.00-120.00   52
 83  ω     85.00 144.00   0.50    2.53    --  105.75  77.00-180.00  118
 84  ω     75.00 101.00   0.50    2.53    --   96.00  78.00 -59.03   52
 85  ω     34.00  61.00   0.50    0.63    --   56.00  80.00  20.13   54
 86  ω     39.00  67.00   0.50    0.63    --   60.00  77.00 -37.03   56
 87  ω     42.00  74.00   0.50    0.63    --   64.00  80.00 -24.33   64
 88  ω     33.00  75.00   0.50    0.63    --   56.00  82.00 -65.63   84
 89  ω     18.00  46.00   0.50    0.63    --   40.00  85.00-108.06   56
 90  ω     20.00  45.00   0.50    0.63    --   44.00  85.00-154.51   50
 91  ω     38.00  69.00   0.50    0.63    --   60.00  81.00-162.85   62
 92  ω     18.00  43.00   0.50    0.63    --   44.00  88.00 -35.15   50
 93  ω      6.00  31.00   0.50    0.63    --   36.00  96.00  38.96   50
 94  ω     13.00  38.00   0.50    0.63    --   40.00  91.00  95.34   50
 95  ω     34.00  59.00   0.50    0.63    --   56.00  81.00  90.49   50
 96  ω     37.00  63.00   0.50    0.63    --   60.00  82.00  40.92   52
 97  ω     38.00  64.00   0.50    0.63    --   60.00  80.00  69.03   52
 98  ω     69.00  95.00   0.50    2.53    --   92.00  83.00 138.36   52
 99  ω     85.00 138.00   0.50    2.53    --  105.75  77.00  90.00  106
100  ω     34.00  59.00   0.50    2.53    --  105.75 -50.00 -85.00   50
101  ω     78.00 108.00   0.50    2.53    --  105.75 -94.00 -30.00   60
102  ω     77.00 105.00   0.50    2.53    --  105.75 -94.00 -60.00   56
103  ω     76.00 116.00   0.50    2.53    --  105.75-125.00 -90.00   80
104  ω     76.00 114.00   0.50    2.53    --  105.75-125.00-120.00   76
105  ω     73.00  99.00   0.50    2.53    --  105.75 -94.00 -90.00   52
106  ω     47.00  73.00   0.50    2.53    --  105.75-125.00 -90.00   52
107  ω     45.00  71.00   0.50    2.53    --  105.75 -94.00 -30.00   52
108  ω     47.00 116.00   0.50    2.53    --  105.75-125.00 -60.00  138
109  ω     56.00  81.00   0.50    2.53    --  105.75 -61.00  30.00   50
110  ω     48.00  99.00   0.50    2.53    --  105.75 -94.00  90.00  102
111  ω     65.00 115.00   0.50    2.53    --  105.75-125.00  60.00  100
112  ω     34.00 127.00   0.50    2.53    --  105.75 -77.00  60.00  186
113  ω     38.00  64.00   0.50    2.53    --  105.75-125.00  60.00   52
114  ω     36.00 116.00   0.50    2.53    --  105.75-125.00  90.00  160
115  ω     35.00  73.00   0.50    2.53    --  105.75 -94.00 -60.00   76
116  ω     38.00  72.00   0.50    2.53    --  105.75-125.00-120.00   68
117  ω     60.00 116.00   0.50    2.53    --  105.75-125.00-180.00  112
118  ω     35.00  61.00   0.50    2.53    --  105.75 -61.00-150.00   52
119  ω     37.00  81.00   0.50    2.53    --  105.75 -61.00-180.00   88
120  ω     40.00 116.00   0.50    2.53    --  105.75-125.00-150.00  152
121  ω     34.00  73.00   0.50    2.53    --  105.75 -61.00 -30.00   78
122  ω     34.00  78.00   0.50    2.53    --  105.75 -61.00  90.00   88
123  ω    -19.00  58.00   0.50    0.63    --   49.75 -50.00 -85.00  154
124  ω    -16.00  13.00   0.50    0.63    --   16.00 100.00-114.69   58
125  ω    -38.00 -12.00   0.50    0.63    --    8.00 127.00 -28.48   52
126  ω    -39.00  -9.00   0.50    0.63    --    4.00 123.00  62.74   60
127  ω    -25.00   0.00   0.50    0.63    --   12.00 109.00 157.34   50
128  ω   -139.00-114.00   0.50    2.53    --  -84.25 -50.00 -85.00   50
129  ω   -111.00 -85.00   0.50    0.63    --  -56.00 -81.00-108.83   52
130  ω   -148.00-108.00   0.50    2.53    --  -76.00 -77.00  11.81   80
131  ω   -150.00-124.00   0.50    2.53    --  -84.25 -82.00  59.36   52
132  ω   -150.00-125.00   0.50    2.53    --  -84.25 -81.00 137.68   50
133  ω   -154.00-120.00   0.50    2.53    --  -84.25 -74.00 -45.96   68
134  ω   -151.00-126.00   0.50    2.53    --  -84.25 -77.00 -60.97   50
135  ω    -67.00 -15.00   0.50    2.53    --  -84.25  61.00-180.00  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      -0.0491898000
_diffrn_orient_matrix_UB_12      0.0016330000
_diffrn_orient_matrix_UB_13      -0.1180995000
_diffrn_orient_matrix_UB_21      0.0104553000
_diffrn_orient_matrix_UB_22      0.0934993000
_diffrn_orient_matrix_UB_23      -0.0109081000
_diffrn_orient_matrix_UB_31      0.0646706000
_diffrn_orient_matrix_UB_32      -0.0137562000
_diffrn_orient_matrix_UB_33      -0.0881241000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.883
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                6387
_reflns_number_total             6812
_reflns_odcompleteness_completeness 100.00
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.360(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.073
_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)+(0.0918P)²+4.4272P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1433
_refine_special_details          
;
The crystal was an inversion twin, whose component mass ratio
refined to 0.640(11):0.360(11).
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.640(11)
 0.360(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C)
;
_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 0.74676(7) 0.59322(8) 0.80144(12) 0.0349(3) Uani 1 1 d . . . . .
V2 V 0.69872(7) 0.49565(7) 0.53454(12) 0.0312(3) Uani 1 1 d . . . . .
V3 V 0.80964(6) 0.61273(7) 0.36622(12) 0.0285(3) Uani 1 1 d . . . . .
V4 V 0.68497(6) 0.69818(7) 0.55072(12) 0.0308(3) Uani 1 1 d . . . . .
Ti1 Ti 0.86585(7) 0.51397(8) 0.61623(13) 0.0332(3) Uani 1 1 d . . . . .
Ti2 Ti 0.85118(7) 0.70672(7) 0.62840(12) 0.0311(3) Uani 1 1 d . . . . .
O1 O 0.9343(3) 0.4427(3) 0.6421(6) 0.0465(14) Uani 1 1 d . . . . .
O2 O 0.9107(3) 0.7864(3) 0.6623(5) 0.0410(13) Uani 1 1 d . . . . .
O3 O 0.7264(3) 0.5838(4) 0.9485(6) 0.0498(15) Uani 1 1 d . . . . .
O4 O 0.6485(3) 0.4210(3) 0.4984(6) 0.0419(13) Uani 1 1 d . . . . .
O5 O 0.8335(3) 0.6193(3) 0.2203(5) 0.0383(12) Uani 1 1 d . . . . .
O6 O 0.6227(3) 0.7626(3) 0.5296(6) 0.0434(13) Uani 1 1 d . . . . .
O7 O 0.9230(3) 0.6150(3) 0.6466(5) 0.0349(11) Uani 1 1 d . . . . .
O8 O 0.8301(3) 0.5156(3) 0.7918(5) 0.0372(11) Uani 1 1 d . . . . .
O9 O 0.7899(3) 0.4364(3) 0.5727(5) 0.0358(11) Uani 1 1 d . . . . .
O10 O 0.8805(3) 0.5297(3) 0.4294(5) 0.0343(11) Uani 1 1 d . . . . .
O11 O 0.8188(3) 0.6858(4) 0.8031(5) 0.0392(12) Uani 1 1 d . . . . .
O12 O 0.6854(3) 0.5066(3) 0.7228(5) 0.0358(12) Uani 1 1 d . . . . .
O13 O 0.7379(3) 0.5223(3) 0.3618(5) 0.0313(10) Uani 1 1 d . . . . .
O14 O 0.8707(3) 0.7018(3) 0.4419(5) 0.0320(11) Uani 1 1 d . . . . .
O15 O 0.7670(3) 0.7732(3) 0.5929(5) 0.0362(11) Uani 1 1 d . . . . .
O16 O 0.6757(3) 0.6757(3) 0.7397(5) 0.0335(11) Uani 1 1 d . . . . .
O17 O 0.6348(3) 0.5926(3) 0.5139(5) 0.0288(10) Uani 1 1 d . . . . .
O18 O 0.7275(3) 0.6898(3) 0.3729(5) 0.0291(9) Uani 1 1 d . . . . .
O19 O 0.7864(2) 0.6058(3) 0.5895(5) 0.0256(9) Uani 1 1 d . . . . .
O20 O 0.5383(4) 0.6645(4) 0.1656(7) 0.0581(17) Uani 1 1 d . . . . .
C1 C 0.9848(6) 0.3861(6) 0.6797(13) 0.064(3) Uani 1 1 d . . . . .
H1A H 0.998855 0.396889 0.766583 0.095 Uiso 1 1 calc R U . . .
H1B H 1.025596 0.390113 0.624566 0.095 Uiso 1 1 calc R U . . .
H1C H 0.965218 0.331809 0.673978 0.095 Uiso 1 1 calc R U . . .
C2 C 0.9652(5) 0.8426(6) 0.6861(10) 0.052(2) Uani 1 1 d . . . . .
H2A H 0.959918 0.864598 0.771048 0.078 Uiso 1 1 calc R U . . .
H2B H 0.962735 0.886407 0.624696 0.078 Uiso 1 1 calc R U . . .
H2C H 1.010357 0.815551 0.679107 0.078 Uiso 1 1 calc R U . . .
C3 C 0.9931(4) 0.6242(5) 0.5984(9) 0.0433(18) Uani 1 1 d . . . . .
H3A H 0.991167 0.644148 0.511832 0.065 Uiso 1 1 calc R U . . .
H3B H 1.016946 0.572154 0.600025 0.065 Uiso 1 1 calc R U . . .
H3C H 1.018714 0.662668 0.650758 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8747(5) 0.4984(6) 0.9007(9) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.850042 0.512827 0.978062 0.076 Uiso 1 1 calc R U . . .
H4B H 0.917698 0.530018 0.894415 0.076 Uiso 1 1 calc R U . . .
H4C H 0.886265 0.441077 0.902183 0.076 Uiso 1 1 calc R U . . .
C5 C 0.7871(5) 0.3587(5) 0.6330(10) 0.050(2) Uani 1 1 d . . . . .
H5A H 0.750284 0.326289 0.594175 0.075 Uiso 1 1 calc R U . . .
H5B H 0.777013 0.365728 0.722557 0.075 Uiso 1 1 calc R U . . .
H5C H 0.831983 0.331464 0.623011 0.075 Uiso 1 1 calc R U . . .
C6 C 0.8943(5) 0.4604(5) 0.3498(9) 0.048(2) Uani 1 1 d . . . . .
H6A H 0.905194 0.478660 0.264454 0.072 Uiso 1 1 calc R U . . .
H6B H 0.853068 0.425693 0.347598 0.072 Uiso 1 1 calc R U . . .
H6C H 0.933919 0.430233 0.383583 0.072 Uiso 1 1 calc R U . . .
C7 C 0.8563(6) 0.7114(6) 0.9152(9) 0.054(2) Uani 1 1 d . . . . .
H7A H 0.904559 0.692549 0.910794 0.081 Uiso 1 1 calc R U . . .
H7B H 0.833713 0.688645 0.989817 0.081 Uiso 1 1 calc R U . . .
H7C H 0.855653 0.770187 0.920599 0.081 Uiso 1 1 calc R U . . .
C8 C 0.6145(4) 0.4992(5) 0.7692(8) 0.0433(18) Uani 1 1 d . . . . .
H8A H 0.587095 0.545526 0.741293 0.065 Uiso 1 1 calc R U . . .
H8B H 0.615043 0.497344 0.861263 0.065 Uiso 1 1 calc R U . . .
H8C H 0.593660 0.449696 0.736478 0.065 Uiso 1 1 calc R U . . .
C9 C 0.8941(5) 0.7666(5) 0.3622(9) 0.048(2) Uani 1 1 d . . . . .
H9A H 0.854552 0.787792 0.314232 0.072 Uiso 1 1 calc R U . . .
H9B H 0.929695 0.746632 0.304184 0.072 Uiso 1 1 calc R U . . .
H9C H 0.913865 0.809540 0.414276 0.072 Uiso 1 1 calc R U . . .
C10 C 0.7651(5) 0.8556(5) 0.5468(11) 0.054(2) Uani 1 1 d . . . . .
H10A H 0.727193 0.884771 0.588378 0.081 Uiso 1 1 calc R U . . .
H10B H 0.757206 0.855380 0.455841 0.081 Uiso 1 1 calc R U . . .
H10C H 0.809534 0.882039 0.565220 0.081 Uiso 1 1 calc R U . . .
C11 C 0.6639(5) 0.7451(6) 0.8193(8) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.704750 0.780392 0.816534 0.072 Uiso 1 1 calc R U . . .
H11B H 0.655971 0.727366 0.905956 0.072 Uiso 1 1 calc R U . . .
H11C H 0.622914 0.774574 0.789311 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6869(4) 0.5278(5) 0.2611(8) 0.0360(16) Uani 1 1 d . . . . .
H12A H 0.659891 0.477101 0.257942 0.043 Uiso 1 1 calc R U . . .
H12B H 0.711691 0.533557 0.180053 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5921(4) 0.5921(4) 0.3994(7) 0.0313(14) Uani 1 1 d . . . . .
H13A H 0.558469 0.637113 0.403440 0.038 Uiso 1 1 calc R U . . .
H13B H 0.565114 0.541420 0.396401 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6765(4) 0.6813(5) 0.2729(7) 0.0338(15) Uani 1 1 d . . . . .
H14A H 0.700726 0.685583 0.191030 0.041 Uiso 1 1 calc R U . . .
H14B H 0.642892 0.726301 0.278411 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6352(4) 0.5998(4) 0.2769(7) 0.0347(16) Uani 1 1 d . . . . .
C16 C 0.5851(4) 0.5969(5) 0.1619(8) 0.0389(17) Uani 1 1 d . . . . .
H16A H 0.612469 0.598241 0.083099 0.047 Uiso 1 1 calc R U . . .
H16B H 0.558013 0.546263 0.163485 0.047 Uiso 1 1 calc R U . . .
C17 C 0.4990(6) 0.6712(8) 0.0517(10) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.462158 0.711373 0.062560 0.097 Uiso 1 1 calc R U . . .
H17B H 0.478049 0.619090 0.031375 0.097 Uiso 1 1 calc R U . . .
H17C H 0.529919 0.687769 -0.016882 0.097 Uiso 1 1 calc R U . . .


_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 O3 1.588(6) . ?
V1 O8 2.017(5) . ?
V1 O11 2.029(6) . ?
V1 O12 1.999(6) . ?
V1 O16 2.001(5) . ?
V1 O19 2.341(5) . ?
V2 O4 1.585(5) . ?
V2 O9 2.008(5) . ?
V2 O12 1.987(5) . ?
V2 O13 1.994(5) . ?
V2 O17 1.997(5) . ?
V2 O19 2.505(5) . ?
V3 O5 1.590(5) . ?
V3 O10 2.010(5) . ?
V3 O13 1.999(5) . ?
V3 O14 2.011(5) . ?
V3 O18 1.992(5) . ?
V3 O19 2.371(5) . ?
V4 O6 1.589(5) . ?
V4 O15 2.017(5) . ?
V4 O16 2.012(5) . ?
V4 O17 2.000(5) . ?
V4 O18 2.023(5) . ?
V4 O19 2.464(5) . ?
Ti1 O1 1.756(5) . ?
Ti1 O7 1.992(5) . ?
Ti1 O8 1.950(6) . ?
Ti1 O9 1.961(5) . ?
Ti1 O10 1.984(5) . ?
Ti1 O19 2.133(5) . ?
Ti2 O2 1.752(5) . ?
Ti2 O7 2.024(5) . ?
Ti2 O11 1.950(6) . ?
Ti2 O14 1.981(5) . ?
Ti2 O15 1.954(5) . ?
Ti2 O19 2.086(5) . ?
O1 C1 1.381(10) . ?
O2 C2 1.396(9) . ?
O7 C3 1.419(9) . ?
O8 C4 1.439(10) . ?
O9 C5 1.414(9) . ?
O10 C6 1.426(9) . ?
O11 C7 1.427(10) . ?
O12 C8 1.423(9) . ?
O13 C12 1.424(9) . ?
O14 C9 1.414(9) . ?
O15 C10 1.427(9) . ?
O16 C11 1.422(9) . ?
O17 C13 1.438(8) . ?
O18 C14 1.423(8) . ?
O20 C16 1.410(10) . ?
O20 C17 1.403(11) . ?
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 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 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 . ?
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 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C15 1.532(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C15 1.518(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.540(10) . ?
C15 C16 1.526(11) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
O3 V1 O8 100.1(3) . . ?
O3 V1 O11 103.0(3) . . ?
O3 V1 O12 100.8(3) . . ?
O3 V1 O16 102.4(3) . . ?
O3 V1 O19 175.4(3) . . ?
O8 V1 O11 87.0(2) . . ?
O8 V1 O19 76.1(2) . . ?
O11 V1 O19 74.3(2) . . ?
O12 V1 O8 89.1(2) . . ?
O12 V1 O11 156.1(2) . . ?
O12 V1 O16 87.5(2) . . ?
O12 V1 O19 81.89(19) . . ?
O16 V1 O8 157.5(2) . . ?
O16 V1 O11 87.1(2) . . ?
O16 V1 O19 81.38(19) . . ?
O4 V2 O9 100.7(3) . . ?
O4 V2 O12 103.2(3) . . ?
O4 V2 O13 99.9(3) . . ?
O4 V2 O17 102.9(3) . . ?
O4 V2 O19 175.3(2) . . ?
O9 V2 O19 74.76(19) . . ?
O12 V2 O9 87.4(2) . . ?
O12 V2 O13 156.9(2) . . ?
O12 V2 O17 87.7(2) . . ?
O12 V2 O19 78.0(2) . . ?
O13 V2 O9 88.2(2) . . ?
O13 V2 O17 87.3(2) . . ?
O13 V2 O19 78.89(18) . . ?
O17 V2 O9 156.4(2) . . ?
O17 V2 O19 81.61(18) . . ?
O5 V3 O10 99.9(3) . . ?
O5 V3 O13 102.6(3) . . ?
O5 V3 O14 99.5(3) . . ?
O5 V3 O18 102.1(3) . . ?
O5 V3 O19 174.1(2) . . ?
O10 V3 O14 88.8(2) . . ?
O10 V3 O19 76.59(19) . . ?
O13 V3 O10 87.6(2) . . ?
O13 V3 O14 157.9(2) . . ?
O13 V3 O19 82.16(19) . . ?
O14 V3 O19 75.78(19) . . ?
O18 V3 O10 157.9(2) . . ?
O18 V3 O13 86.7(2) . . ?
O18 V3 O14 88.5(2) . . ?
O18 V3 O19 81.53(19) . . ?
O6 V4 O15 101.1(3) . . ?
O6 V4 O16 101.1(3) . . ?
O6 V4 O17 101.2(2) . . ?
O6 V4 O18 102.0(3) . . ?
O6 V4 O19 176.1(2) . . ?
O15 V4 O18 86.5(2) . . ?
O15 V4 O19 75.08(18) . . ?
O16 V4 O15 87.9(2) . . ?
O16 V4 O18 156.8(2) . . ?
O16 V4 O19 78.15(19) . . ?
O17 V4 O15 157.6(2) . . ?
O17 V4 O16 89.4(2) . . ?
O17 V4 O18 87.3(2) . . ?
O17 V4 O19 82.61(18) . . ?
O18 V4 O19 78.65(18) . . ?
O1 Ti1 O7 97.3(3) . . ?
O1 Ti1 O8 96.7(3) . . ?
O1 Ti1 O9 98.2(3) . . ?
O1 Ti1 O10 97.8(3) . . ?
O1 Ti1 O19 176.7(3) . . ?
O7 Ti1 O19 79.53(19) . . ?
O8 Ti1 O7 91.5(2) . . ?
O8 Ti1 O9 88.5(2) . . ?
O8 Ti1 O10 165.4(2) . . ?
O8 Ti1 O19 82.6(2) . . ?
O9 Ti1 O7 164.4(2) . . ?
O9 Ti1 O10 87.5(2) . . ?
O9 Ti1 O19 85.0(2) . . ?
O10 Ti1 O7 88.6(2) . . ?
O10 Ti1 O19 83.0(2) . . ?
O2 Ti2 O7 95.9(2) . . ?
O2 Ti2 O11 98.1(2) . . ?
O2 Ti2 O14 96.3(2) . . ?
O2 Ti2 O15 98.3(2) . . ?
O2 Ti2 O19 175.8(2) . . ?
O7 Ti2 O19 79.9(2) . . ?
O11 Ti2 O7 89.5(2) . . ?
O11 Ti2 O14 165.4(2) . . ?
O11 Ti2 O15 91.2(2) . . ?
O11 Ti2 O19 82.1(2) . . ?
O14 Ti2 O7 86.5(2) . . ?
O14 Ti2 O19 83.4(2) . . ?
O15 Ti2 O7 165.5(2) . . ?
O15 Ti2 O14 89.2(2) . . ?
O15 Ti2 O19 85.8(2) . . ?
C1 O1 Ti1 172.1(8) . . ?
C2 O2 Ti2 172.6(6) . . ?
Ti1 O7 Ti2 103.6(2) . . ?
C3 O7 Ti1 122.2(5) . . ?
C3 O7 Ti2 120.6(5) . . ?
Ti1 O8 V1 108.8(2) . . ?
C4 O8 V1 122.4(5) . . ?
C4 O8 Ti1 122.4(5) . . ?
Ti1 O9 V2 111.0(2) . . ?
C5 O9 V2 119.1(5) . . ?
C5 O9 Ti1 120.1(5) . . ?
Ti1 O10 V3 108.5(2) . . ?
C6 O10 V3 117.6(5) . . ?
C6 O10 Ti1 119.7(5) . . ?
Ti2 O11 V1 109.3(3) . . ?
C7 O11 V1 123.6(6) . . ?
C7 O11 Ti2 124.1(6) . . ?
V2 O12 V1 113.3(2) . . ?
C8 O12 V1 117.5(5) . . ?
C8 O12 V2 116.5(5) . . ?
V2 O13 V3 112.9(2) . . ?
C12 O13 V2 115.5(4) . . ?
C12 O13 V3 115.2(4) . . ?
Ti2 O14 V3 108.0(2) . . ?
C9 O14 V3 119.1(5) . . ?
C9 O14 Ti2 127.1(5) . . ?
Ti2 O15 V4 108.9(2) . . ?
C10 O15 V4 118.5(5) . . ?
C10 O15 Ti2 127.3(5) . . ?
V1 O16 V4 112.3(2) . . ?
C11 O16 V1 116.9(5) . . ?
C11 O16 V4 116.1(5) . . ?
V2 O17 V4 112.1(2) . . ?
C13 O17 V2 114.9(4) . . ?
C13 O17 V4 115.3(4) . . ?
V3 O18 V4 112.4(2) . . ?
C14 O18 V3 115.8(4) . . ?
C14 O18 V4 114.3(4) . . ?
V1 O19 V2 86.75(15) . . ?
V1 O19 V3 171.7(2) . . ?
V1 O19 V4 87.81(16) . . ?
V3 O19 V2 86.02(15) . . ?
V3 O19 V4 87.27(16) . . ?
V4 O19 V2 83.72(15) . . ?
Ti1 O19 V1 92.19(18) . . ?
Ti1 O19 V2 89.30(16) . . ?
Ti1 O19 V3 91.88(18) . . ?
Ti1 O19 V4 173.0(2) . . ?
Ti2 O19 V1 94.11(19) . . ?
Ti2 O19 V2 173.7(2) . . ?
Ti2 O19 V3 92.64(18) . . ?
Ti2 O19 V4 90.12(17) . . ?
Ti2 O19 Ti1 96.85(19) . . ?
C17 O20 C16 111.5(8) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O7 C3 H3A 109.5 . . ?
O7 C3 H3B 109.5 . . ?
O7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O8 C4 H4A 109.5 . . ?
O8 C4 H4B 109.5 . . ?
O8 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O9 C5 H5A 109.5 . . ?
O9 C5 H5B 109.5 . . ?
O9 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O10 C6 H6A 109.5 . . ?
O10 C6 H6B 109.5 . . ?
O10 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O11 C7 H7A 109.5 . . ?
O11 C7 H7B 109.5 . . ?
O11 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O12 C8 H8A 109.5 . . ?
O12 C8 H8B 109.5 . . ?
O12 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O14 C9 H9A 109.5 . . ?
O14 C9 H9B 109.5 . . ?
O14 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O15 C10 H10A 109.5 . . ?
O15 C10 H10B 109.5 . . ?
O15 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O16 C11 H11A 109.5 . . ?
O16 C11 H11B 109.5 . . ?
O16 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O13 C12 H12A 108.9 . . ?
O13 C12 H12B 108.9 . . ?
O13 C12 C15 113.3(6) . . ?
H12A C12 H12B 107.7 . . ?
C15 C12 H12A 108.9 . . ?
C15 C12 H12B 108.9 . . ?
O17 C13 H13A 108.8 . . ?
O17 C13 H13B 108.8 . . ?
O17 C13 C15 113.6(6) . . ?
H13A C13 H13B 107.7 . . ?
C15 C13 H13A 108.8 . . ?
C15 C13 H13B 108.8 . . ?
O18 C14 H14A 108.8 . . ?
O18 C14 H14B 108.8 . . ?
O18 C14 C15 113.8(6) . . ?
H14A C14 H14B 107.7 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C12 C15 C14 109.8(6) . . ?
C13 C15 C12 111.5(6) . . ?
C13 C15 C14 111.3(6) . . ?
C13 C15 C16 109.2(6) . . ?
C16 C15 C12 106.5(6) . . ?
C16 C15 C14 108.5(6) . . ?
O20 C16 C15 109.9(6) . . ?
O20 C16 H16A 109.7 . . ?
O20 C16 H16B 109.7 . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O20 C17 H17A 109.5 . . ?
O20 C17 H17B 109.5 . . ?
O20 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
V2 O13 C12 C15 66.2(7) . . . . ?
V2 O17 C13 C15 -66.3(7) . . . . ?
V3 O13 C12 C15 -68.3(7) . . . . ?
V3 O18 C14 C15 66.6(7) . . . . ?
V4 O17 C13 C15 66.3(7) . . . . ?
V4 O18 C14 C15 -66.6(7) . . . . ?
O13 C12 C15 C13 -61.3(8) . . . . ?
O13 C12 C15 C14 62.5(8) . . . . ?
O13 C12 C15 C16 179.7(6) . . . . ?
O17 C13 C15 C12 61.5(8) . . . . ?
O17 C13 C15 C14 -61.4(8) . . . . ?
O17 C13 C15 C16 178.9(6) . . . . ?
O18 C14 C15 C12 -61.5(8) . . . . ?
O18 C14 C15 C13 62.4(8) . . . . ?
O18 C14 C15 C16 -177.5(6) . . . . ?
C12 C15 C16 O20 -176.6(6) . . . . ?
C13 C15 C16 O20 63.0(8) . . . . ?
C14 C15 C16 O20 -58.5(8) . . . . ?
C17 O20 C16 C15 170.7(7) . . . . ?

_olex2_submission_original_sample_id matmd09
_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 12.400
_oxdiff_exptl_absorpt_empirical_full_min 0.368
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.640(11)
2 0.360(11)

