# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mates14
_database_code_depnum_ccdc_archive 'CCDC 2145391'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;

_vrf_PLAT301_mates14             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 16% 
RESPONSE: The propylene carbonate ligand is modeled as disordered
over three positions (0.571(3):0.235(3):0.194(3)).
;

_vrf_PLAT860_mates14             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 178 
RESPONSE: Analogous bond lengths and angles among the three
positions of the disordered propylene carbonate ligand were
restrained to be similar. Anisotropic displacement parameters
for proximal atoms were restrained to be similar.
;

_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H96 Li2 O25 V6'
_chemical_formula_sum            'C44 H96 Li2 O25 V6'
_chemical_formula_weight         1344.72
_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'
Li Li 0.0008 0.0003 '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'
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                   17.82370(10)
_cell_length_b                   17.66670(10)
_cell_length_c                   20.11890(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.2190(10)
_cell_angle_gamma                90
_cell_volume                     6333.73(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34551
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7040
_cell_measurement_theta_min      3.5160
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.243
_exptl_absorpt_coefficient_mu    7.745
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.382
_diffrn_reflns_theta_min         3.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -83.00  -4.00   0.50    0.78    --  -47.31 113.00 -90.00  158
  2  ω     26.00  89.00   0.50    0.78    --   47.31-113.00 178.00  126
  3  ω    -83.00 -19.00   0.50    3.13    --  -91.75 113.00 -90.00  128
  4  ω   -163.00 -81.00   0.50    3.13    --  -91.75-113.00 178.00  164
  5  ω    102.00 178.00   0.50    3.13    --  113.25 113.00 -90.00  152
  6  ω     42.00 109.00   0.50    3.13    --  113.25-113.00 178.00  134
  7  ω     -3.00  28.00   0.50    0.78    --  -47.31  19.00  30.00   62
  8  ω     -3.00  28.00   0.50    0.78    --  -47.31  19.00 150.00   62
  9  ω   -119.00 -73.00   0.50    0.78    --  -47.31-125.00-120.00   92
 10  ω     -3.00  28.00   0.50    0.78    --  -47.31  19.00 -60.00   62
 11  ω     -3.00  28.00   0.50    0.78    --  -47.31  19.00-120.00   62
 12  ω   -119.00 -73.00   0.50    0.78    --  -47.31-125.00 -30.00   92
 13  ω     -3.00  28.00   0.50    0.78    --  -47.31  19.00-180.00   62
 14  ω     -3.00  28.00   0.50    0.78    --  -47.31  19.00-150.00   62
 15  ω     -3.00  28.00   0.50    0.78    --  -47.31  19.00  90.00   62
 16  ω     42.00  80.00   0.50    3.13    --  113.25 -61.00  30.00   76
 17  ω     95.00 178.00   0.50    3.13    --  113.25 125.00   0.00  166
 18  ω     42.00 111.00   0.50    3.13    --  113.25-125.00 -60.00  138
 19  ω     42.00 111.00   0.50    3.13    --  113.25-125.00-150.00  138
 20  ω     42.00  80.00   0.50    3.13    --  113.25 -61.00  90.00   76
 21  ω     42.00  80.00   0.50    3.13    --  113.25 -61.00-180.00   76
 22  ω     42.00  80.00   0.50    3.13    --  113.25 -61.00 -30.00   76
 23  ω     42.00  80.00   0.50    3.13    --  113.25 -61.00 -90.00   76
 24  ω     95.00 178.00   0.50    3.13    --  113.25 125.00  60.00  166
 25  ω     42.00  80.00   0.50    3.13    --  113.25 -61.00   0.00   76
 26  ω    101.00 178.00   0.50    3.13    --  113.25  45.00-120.00  154
 27  ω     42.00 106.00   0.50    3.13    --  113.25 -94.00-180.00  128
 28  ω     42.00 106.00   0.50    3.13    --  113.25 -94.00 -90.00  128
 29  ω    100.00 172.00   0.50    3.13    --  113.25  15.00-150.00  144
 30  ω     42.00 106.00   0.50    3.13    --  113.25 -94.00-150.00  128
 31  ω     42.00  80.00   0.50    3.13    --  113.25 -61.00 150.00   76
 32  ω     97.00 178.00   0.50    3.13    --  113.25  61.00 -30.00  162
 33  ω    101.00 178.00   0.50    3.13    --  113.25  45.00   0.00  154
 34  ω     25.00 119.00   0.50    0.78    --   47.31  77.00-150.00  188
 35  ω     25.00 119.00   0.50    0.78    --   47.31  76.00 -25.00  188
 36  ω     25.00 119.00   0.50    0.78    --   47.31  77.00  90.00  188
 37  ω     33.00 119.00   0.50    0.78    --   47.31  57.00  60.00  172
 38  ω     33.00 119.00   0.50    0.78    --   47.31  57.00 -60.00  172
 39  ω     34.00  95.00   0.50    0.78    --   47.31-125.00  90.00  122
 40  ω     25.00 119.00   0.50    0.78    --   47.31  77.00 150.00  188
 41  ω    100.00 149.00   0.50    3.13    --  113.25  15.00 -60.00   98
 42  ω    101.00 178.00   0.50    3.13    --  113.25  30.00 150.00  154
 43  ω    100.00 172.00   0.50    3.13    --  113.25  15.00  90.00  144
;
_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      -0.0595083000
_diffrn_orient_matrix_UB_12      0.0618646000
_diffrn_orient_matrix_UB_13      -0.0126520000
_diffrn_orient_matrix_UB_21      0.0532850000
_diffrn_orient_matrix_UB_22      0.0594407000
_diffrn_orient_matrix_UB_23      0.0311569000
_diffrn_orient_matrix_UB_31      0.0331066000
_diffrn_orient_matrix_UB_32      0.0155867000
_diffrn_orient_matrix_UB_33      -0.0688010000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6480
_reflns_number_total             6854
_reflns_odcompleteness_completeness 99.93
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_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         0.419
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6854
_refine_ls_number_restraints     229
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.142
_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)+(0.0373P)²+6.6925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0776
_refine_special_details          
;
The propylene carbonate ligand is modeled as disordered over
three positions (0.571(3):0.235(3):0.194(3)). Analogous bond
lengths and angles among the three positions were restrained
to be similar. Anisotropic displacement parameters for proximal
atoms were restrained to be similar.
;
_olex2_refinement_description    
;
1. 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
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.2A
3. Same fragment restrains
{O11, C19, O12, C20, C21, O13, C22} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11', C19', O12', C20', C21', O13', C22'}
{O11, C19, O12, C20, C21, O13, C22} sigma for 1-2: 0.02, 1-3: 0.04
as in
{O11", C19", O12", C20", C21", O13", C22"}
4. Others
 1*[Sof(O11)+Sof(C19)+Sof(O12)+Sof(C20)+Sof(H20A)+Sof(H20B)+Sof(C21)+Sof(H21)+
 Sof(O13)+Sof(C22)+Sof(H22A)+Sof(H22B)+Sof(H22C)]+1*[Sof(O11')+Sof(C19')+
 Sof(O12')+Sof(C20')+Sof(H20C)+Sof(H20D)+Sof(C21')+Sof(H21')+Sof(O13')+
 Sof(C22')+Sof(H22D)+Sof(H22E)+Sof(H22F)]+1*[Sof(O11")+Sof(C19")+Sof(O12")+
 Sof(C20")+Sof(H20E)+Sof(H20F)+Sof(C21")+Sof(H21")+Sof(O13")+Sof(C22")+
 Sof(H22G)+Sof(H22H)+Sof(H22I)]=1 with esd of 0.0001
 Sof(O11)=Sof(C19)=Sof(O12)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21)=
 Sof(O13)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(O11')=Sof(C19')=Sof(O12')=Sof(C20')=Sof(H20C)=Sof(H20D)=Sof(C21')=
 Sof(H21')=Sof(O13')=Sof(C22')=Sof(H22D)=Sof(H22E)=Sof(H22F)=FVAR(2)
 Sof(O11")=Sof(C19")=Sof(O12")=Sof(C20")=Sof(H20E)=Sof(H20F)=Sof(C21")=
 Sof(H21")=Sof(O13")=Sof(C22")=Sof(H22G)=Sof(H22H)=Sof(H22I)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C21'(H21'), C21"(H21")
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B),
  C17(H17A,H17B), C20(H20A,H20B), C20'(H20C,H20D), C20"(H20E,H20F)
5.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C22'(H22D,H22E,
 H22F), C22"(H22G,H22H,H22I)
;
_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 0.69835(2) 0.72563(2) 0.60078(2) 0.01731(7) Uani 1 1 d . . . . .
V2 V 0.68918(2) 0.64536(2) 0.45355(2) 0.01713(7) Uani 1 1 d . . . . .
V3 V 0.64856(2) 0.82861(2) 0.47068(2) 0.01721(7) Uani 1 1 d . . . . .
O1 O 0.66015(7) 0.70693(7) 0.67059(6) 0.0246(2) Uani 1 1 d . . . . .
O2 O 0.64685(6) 0.57482(7) 0.41941(6) 0.0233(2) Uani 1 1 d . . . . .
O3 O 0.58171(6) 0.88366(7) 0.44774(6) 0.0234(2) Uani 1 1 d . . . . .
O4 O 0.64696(6) 0.64090(6) 0.54715(5) 0.0190(2) Uani 1 1 d . . . . .
O5 O 0.61276(6) 0.79115(6) 0.56122(5) 0.0199(2) Uani 1 1 d . . . . .
O6 O 0.75545(6) 0.81840(6) 0.62555(5) 0.0194(2) Uani 1 1 d . . . . .
O7 O 0.79235(6) 0.66568(6) 0.61252(5) 0.0186(2) Uani 1 1 d . . . . .
O8 O 0.60580(6) 0.72491(6) 0.44139(5) 0.0185(2) Uani 1 1 d . . . . .
O9 O 0.71712(6) 0.90487(6) 0.51300(5) 0.0198(2) Uani 1 1 d . . . . .
O10 O 0.750000 0.750000 0.500000 0.0170(3) Uani 1 2 d S . P . .
C1 C 0.64015(9) 0.56867(9) 0.57971(8) 0.0221(3) Uani 1 1 d . . . . .
H1A H 0.633338 0.576984 0.627869 0.027 Uiso 1 1 calc R U . . .
H1B H 0.687216 0.539770 0.574292 0.027 Uiso 1 1 calc R U . . .
C2 C 0.57494(10) 0.52239(10) 0.55232(9) 0.0274(4) Uani 1 1 d . . . . .
H2A H 0.528066 0.552113 0.555440 0.033 Uiso 1 1 calc R U . . .
H2B H 0.583098 0.511091 0.504823 0.033 Uiso 1 1 calc R U . . .
C3 C 0.56683(12) 0.44894(11) 0.59037(10) 0.0372(4) Uani 1 1 d . . . . .
H3A H 0.522628 0.421478 0.573463 0.056 Uiso 1 1 calc R U . . .
H3B H 0.560893 0.460013 0.637694 0.056 Uiso 1 1 calc R U . . .
H3C H 0.611730 0.417814 0.584554 0.056 Uiso 1 1 calc R U . . .
C4 C 0.57528(9) 0.83851(10) 0.60873(8) 0.0245(3) Uani 1 1 d . . . . .
H4A H 0.609978 0.879362 0.623163 0.029 Uiso 1 1 calc R U . . .
H4B H 0.563746 0.807742 0.648347 0.029 Uiso 1 1 calc R U . . .
C5 C 0.50318(10) 0.87399(11) 0.58219(9) 0.0294(4) Uani 1 1 d . . . . .
H5A H 0.469468 0.833945 0.564418 0.035 Uiso 1 1 calc R U . . .
H5B H 0.514640 0.909087 0.545421 0.035 Uiso 1 1 calc R U . . .
C6 C 0.46404(12) 0.91701(14) 0.63717(11) 0.0447(5) Uani 1 1 d . . . . .
H6A H 0.418420 0.940907 0.619001 0.067 Uiso 1 1 calc R U . . .
H6B H 0.497805 0.956030 0.655239 0.067 Uiso 1 1 calc R U . . .
H6C H 0.450718 0.881756 0.672628 0.067 Uiso 1 1 calc R U . . .
C7 C 0.78207(9) 0.82844(10) 0.69246(8) 0.0225(3) Uani 1 1 d . . . . .
H7A H 0.829025 0.858384 0.692506 0.027 Uiso 1 1 calc R U . . .
H7B H 0.793597 0.778396 0.712313 0.027 Uiso 1 1 calc R U . . .
C8 C 0.72488(11) 0.86837(12) 0.73401(9) 0.0320(4) Uani 1 1 d . . . . .
H8A H 0.677949 0.838394 0.733867 0.038 Uiso 1 1 calc R U . . .
H8B H 0.713342 0.918355 0.714042 0.038 Uiso 1 1 calc R U . . .
C9 C 0.75283(11) 0.87945(13) 0.80576(9) 0.0375(5) Uani 1 1 d . . . . .
H9A H 0.800231 0.907568 0.806014 0.056 Uiso 1 1 calc R U . . .
H9B H 0.760777 0.829950 0.826731 0.056 Uiso 1 1 calc R U . . .
H9C H 0.715387 0.907936 0.830490 0.056 Uiso 1 1 calc R U . . .
C10 C 0.80180(9) 0.60334(9) 0.65723(8) 0.0210(3) Uani 1 1 d . . . . .
H10A H 0.810639 0.556604 0.631402 0.025 Uiso 1 1 calc R U . . .
H10B H 0.755203 0.596279 0.682418 0.025 Uiso 1 1 calc R U . . .
C11 C 0.86712(10) 0.61591(10) 0.70564(8) 0.0253(3) Uani 1 1 d . . . . .
H11A H 0.860619 0.665183 0.728232 0.030 Uiso 1 1 calc R U . . .
H11B H 0.914285 0.618202 0.680606 0.030 Uiso 1 1 calc R U . . .
C12 C 0.87359(11) 0.55346(10) 0.75788(9) 0.0292(4) Uani 1 1 d . . . . .
H12A H 0.882127 0.504807 0.735892 0.044 Uiso 1 1 calc R U . . .
H12B H 0.827053 0.550962 0.782866 0.044 Uiso 1 1 calc R U . . .
H12C H 0.915743 0.564507 0.788415 0.044 Uiso 1 1 calc R U . . .
C13 C 0.55887(9) 0.72149(9) 0.38224(8) 0.0203(3) Uani 1 1 d . . . . .
H13A H 0.555918 0.668450 0.366522 0.024 Uiso 1 1 calc R U . . .
H13B H 0.581849 0.752120 0.346840 0.024 Uiso 1 1 calc R U . . .
C14 C 0.48011(9) 0.75063(10) 0.39452(9) 0.0266(3) Uani 1 1 d . . . . .
H14A H 0.456855 0.720207 0.429906 0.032 Uiso 1 1 calc R U . . .
H14B H 0.482675 0.803880 0.409716 0.032 Uiso 1 1 calc R U . . .
C15 C 0.43228(10) 0.74564(12) 0.33120(10) 0.0350(4) Uani 1 1 d . . . . .
H15A H 0.453839 0.778052 0.296996 0.052 Uiso 1 1 calc R U . . .
H15B H 0.381138 0.762523 0.340290 0.052 Uiso 1 1 calc R U . . .
H15C H 0.431033 0.693134 0.315509 0.052 Uiso 1 1 calc R U . . .
C16 C 0.68923(9) 0.97200(9) 0.54373(8) 0.0242(3) Uani 1 1 d . . . . .
H16A H 0.704086 0.971798 0.591420 0.029 Uiso 1 1 calc R U . . .
H16B H 0.633716 0.971889 0.540673 0.029 Uiso 1 1 calc R U . . .
C17 C 0.71843(12) 1.04343(10) 0.51176(10) 0.0345(4) Uani 1 1 d . . . . .
H17A H 0.707911 1.041669 0.463266 0.041 Uiso 1 1 calc R U . . .
H17B H 0.773482 1.046473 0.518832 0.041 Uiso 1 1 calc R U . . .
C18 C 0.68149(15) 1.11382(12) 0.54123(13) 0.0479(6) Uani 1 1 d . . . . .
H18A H 0.702339 1.159323 0.520769 0.072 Uiso 1 1 calc R U . . .
H18B H 0.691284 1.115193 0.589333 0.072 Uiso 1 1 calc R U . . .
H18C H 0.627232 1.111950 0.532444 0.072 Uiso 1 1 calc R U . . .
Li1 Li 0.55810(15) 0.70290(17) 0.52676(14) 0.0239(6) Uani 1 1 d . . . . .
O11 O 0.4591(7) 0.6848(6) 0.5567(4) 0.027(2) Uani 0.570(3) 1 d D U P A 1
C19 C 0.4257(6) 0.6657(13) 0.6049(6) 0.032(2) Uani 0.570(3) 1 d D U P A 1
O12 O 0.3556(5) 0.6902(3) 0.6165(4) 0.0414(14) Uani 0.570(3) 1 d D U P A 1
C20 C 0.3341(3) 0.6706(4) 0.6822(3) 0.0526(15) Uani 0.570(3) 1 d D U P A 1
H20A H 0.286590 0.641633 0.681342 0.063 Uiso 0.570(3) 1 calc R U P A 1
H20B H 0.327754 0.716517 0.709713 0.063 Uiso 0.570(3) 1 calc R U P A 1
C21 C 0.3998(3) 0.6216(3) 0.7092(3) 0.0341(12) Uani 0.570(3) 1 d D U P A 1
H21 H 0.415943 0.639681 0.754331 0.041 Uiso 0.570(3) 1 calc R U P A 1
O13 O 0.4583(2) 0.6377(3) 0.6611(2) 0.0311(10) Uani 0.570(3) 1 d D U P A 1
C22 C 0.3832(5) 0.5400(4) 0.7111(3) 0.0589(19) Uani 0.570(3) 1 d D U P A 1
H22A H 0.363036 0.523760 0.667742 0.088 Uiso 0.570(3) 1 calc R U P A 1
H22B H 0.346209 0.530053 0.745364 0.088 Uiso 0.570(3) 1 calc R U P A 1
H22C H 0.429416 0.511971 0.721561 0.088 Uiso 0.570(3) 1 calc R U P A 1
O11' O 0.4650(13) 0.6932(16) 0.5684(9) 0.029(3) Uani 0.235(3) 1 d D U P A 2
C19' C 0.4285(12) 0.670(3) 0.6131(17) 0.027(3) Uani 0.235(3) 1 d D U P A 2
O12' O 0.3531(10) 0.6676(13) 0.6131(10) 0.040(3) Uani 0.235(3) 1 d D U P A 2
C20' C 0.3308(7) 0.6193(10) 0.6666(6) 0.056(3) Uani 0.235(3) 1 d D U P A 2
H20C H 0.306502 0.572914 0.648831 0.068 Uiso 0.235(3) 1 calc R U P A 2
H20D H 0.294884 0.645835 0.695285 0.068 Uiso 0.235(3) 1 calc R U P A 2
C21' C 0.4023(10) 0.5989(10) 0.7065(9) 0.052(4) Uani 0.235(3) 1 d D U P A 2
H21' H 0.410492 0.632911 0.745676 0.062 Uiso 0.235(3) 1 calc R U P A 2
O13' O 0.4550(9) 0.6151(9) 0.6529(8) 0.056(3) Uani 0.235(3) 1 d D U P A 2
C22' C 0.4122(10) 0.5197(9) 0.7237(10) 0.054(4) Uani 0.235(3) 1 d D U P A 2
H22D H 0.410472 0.489004 0.683121 0.082 Uiso 0.235(3) 1 calc R U P A 2
H22E H 0.372023 0.503834 0.753092 0.082 Uiso 0.235(3) 1 calc R U P A 2
H22F H 0.460895 0.512833 0.746480 0.082 Uiso 0.235(3) 1 calc R U P A 2
O11" O 0.457(2) 0.674(2) 0.5480(11) 0.027(3) Uani 0.194(3) 1 d D U P A 3
C19" C 0.4324(15) 0.675(2) 0.6023(8) 0.028(3) Uani 0.194(3) 1 d D U P A 3
O12" O 0.4720(5) 0.6803(7) 0.6594(4) 0.043(2) Uani 0.194(3) 1 d D U P A 3
C20" C 0.4209(6) 0.6838(8) 0.7137(5) 0.044(2) Uani 0.194(3) 1 d D U P A 3
H20E H 0.410253 0.736897 0.725968 0.053 Uiso 0.194(3) 1 calc R U P A 3
H20F H 0.441569 0.656882 0.753196 0.053 Uiso 0.194(3) 1 calc R U P A 3
C21" C 0.3488(8) 0.6438(9) 0.6863(7) 0.038(3) Uani 0.194(3) 1 d D U P A 3
H21" H 0.301491 0.667889 0.701856 0.046 Uiso 0.194(3) 1 calc R U P A 3
O13" O 0.3609(10) 0.6547(13) 0.6144(9) 0.040(3) Uani 0.194(3) 1 d D U P A 3
C22" C 0.3489(9) 0.5621(9) 0.6936(10) 0.060(4) Uani 0.194(3) 1 d D U P A 3
H22G H 0.305815 0.540738 0.669011 0.090 Uiso 0.194(3) 1 calc R U P A 3
H22H H 0.345517 0.548973 0.740740 0.090 Uiso 0.194(3) 1 calc R U P A 3
H22I H 0.395428 0.541472 0.675882 0.090 Uiso 0.194(3) 1 calc R U P A 3


_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 1.6082(11) . ?
V1 O4 2.0498(11) . ?
V1 O5 2.0614(11) . ?
V1 O6 1.9871(11) . ?
V1 O7 1.9918(11) . ?
V1 O10 2.2854(2) . ?
V2 O2 1.6037(11) . ?
V2 O4 2.0442(11) . ?
V2 O6 1.9959(11) 7_666 ?
V2 O8 2.0562(11) . ?
V2 O9 1.9955(11) 7_666 ?
V2 O10 2.3287(3) . ?
V3 O3 1.5985(11) . ?
V3 O5 2.0526(11) . ?
V3 O7 1.9990(11) 7_666 ?
V3 O8 2.0653(11) . ?
V3 O9 1.9972(11) . ?
V3 O10 2.3452(3) . ?
O4 C1 1.4407(18) . ?
O4 Li1 1.962(3) . ?
O5 C4 1.4447(19) . ?
O5 Li1 1.958(3) . ?
O6 C7 1.4289(18) . ?
O7 C10 1.4296(18) . ?
O8 C13 1.4413(17) . ?
O8 Li1 1.971(3) . ?
O9 C16 1.4315(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.523(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.529(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.518(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.520(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.514(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.532(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Li1 O11 1.903(11) . ?
Li1 O11' 1.88(2) . ?
Li1 O11" 1.92(3) . ?
O11 C19 1.197(8) . ?
C19 O12 1.347(12) . ?
C19 O13 1.353(10) . ?
O12 C20 1.426(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.545(7) . ?
C21 H21 1.0000 . ?
C21 O13 1.466(5) . ?
C21 C22 1.472(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O11' C19' 1.192(13) . ?
C19' O12' 1.346(17) . ?
C19' O13' 1.340(18) . ?
O12' C20' 1.437(14) . ?
C20' H20C 0.9900 . ?
C20' H20D 0.9900 . ?
C20' C21' 1.534(15) . ?
C21' H21' 1.0000 . ?
C21' O13' 1.473(14) . ?
C21' C22' 1.451(15) . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
O11" C19" 1.188(14) . ?
C19" O12" 1.340(19) . ?
C19" O13" 1.351(19) . ?
O12" C20" 1.438(11) . ?
C20" H20E 0.9900 . ?
C20" H20F 0.9900 . ?
C20" C21" 1.557(14) . ?
C21" H21" 1.0000 . ?
C21" O13" 1.481(16) . ?
C21" C22" 1.450(15) . ?
C22" H22G 0.9800 . ?
C22" H22H 0.9800 . ?
C22" H22I 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 O4 96.72(5) . . ?
O1 V1 O5 97.40(5) . . ?
O1 V1 O6 100.05(5) . . ?
O1 V1 O7 99.08(5) . . ?
O1 V1 O10 178.29(5) . . ?
O4 V1 O5 83.58(4) . . ?
O4 V1 O10 81.64(3) . . ?
O5 V1 O10 81.98(3) . . ?
O6 V1 O4 162.76(4) . . ?
O6 V1 O5 90.26(5) . . ?
O6 V1 O7 89.07(5) . . ?
O6 V1 O10 81.56(3) . . ?
O7 V1 O4 92.26(4) . . ?
O7 V1 O5 163.36(4) . . ?
O7 V1 O10 81.48(3) . . ?
O2 V2 O4 100.69(5) . . ?
O2 V2 O6 98.28(5) . 7_666 ?
O2 V2 O8 98.51(5) . . ?
O2 V2 O9 100.47(5) . 7_666 ?
O2 V2 O10 178.16(4) . . ?
O4 V2 O8 81.76(4) . . ?
O4 V2 O10 80.69(3) . . ?
O6 V2 O4 160.88(5) 7_666 . ?
O6 V2 O8 93.11(5) 7_666 . ?
O6 V2 O10 80.29(3) 7_666 . ?
O8 V2 O10 80.46(3) . . ?
O9 V2 O4 89.65(4) 7_666 . ?
O9 V2 O6 89.26(5) 7_666 7_666 ?
O9 V2 O8 160.33(4) 7_666 . ?
O9 V2 O10 80.70(3) 7_666 . ?
O3 V3 O5 102.03(5) . . ?
O3 V3 O7 97.49(5) . 7_666 ?
O3 V3 O8 100.89(5) . . ?
O3 V3 O9 99.10(5) . . ?
O3 V3 O10 177.23(5) . . ?
O5 V3 O8 81.22(4) . . ?
O5 V3 O10 80.70(3) . . ?
O7 V3 O5 159.83(5) 7_666 . ?
O7 V3 O8 90.21(4) 7_666 . ?
O7 V3 O10 79.83(3) 7_666 . ?
O8 V3 O10 79.88(3) . . ?
O9 V3 O5 92.18(5) . . ?
O9 V3 O7 89.68(5) . 7_666 ?
O9 V3 O8 159.84(4) . . ?
O9 V3 O10 80.26(3) . . ?
V2 O4 V1 106.71(5) . . ?
C1 O4 V1 116.65(9) . . ?
C1 O4 V2 119.29(9) . . ?
C1 O4 Li1 120.94(12) . . ?
Li1 O4 V1 92.99(10) . . ?
Li1 O4 V2 95.57(9) . . ?
V3 O5 V1 106.39(5) . . ?
C4 O5 V1 114.75(9) . . ?
C4 O5 V3 123.87(10) . . ?
C4 O5 Li1 117.52(13) . . ?
Li1 O5 V1 92.76(10) . . ?
Li1 O5 V3 95.98(9) . . ?
V1 O6 V2 108.90(5) . 7_666 ?
C7 O6 V1 119.79(10) . . ?
C7 O6 V2 123.46(10) . 7_666 ?
V1 O7 V3 109.31(5) . 7_666 ?
C10 O7 V1 124.88(9) . . ?
C10 O7 V3 120.57(9) . 7_666 ?
V2 O8 V3 108.12(5) . . ?
C13 O8 V2 118.35(9) . . ?
C13 O8 V3 118.48(9) . . ?
C13 O8 Li1 117.23(12) . . ?
Li1 O8 V2 94.91(10) . . ?
Li1 O8 V3 95.15(10) . . ?
V2 O9 V3 110.12(5) 7_666 . ?
C16 O9 V2 121.24(9) . 7_666 ?
C16 O9 V3 121.87(10) . . ?
V1 O10 V1 180.0 7_666 . ?
V1 O10 V2 89.222(9) 7_666 . ?
V1 O10 V2 90.778(9) 7_666 7_666 ?
V1 O10 V2 89.222(9) . 7_666 ?
V1 O10 V2 90.779(9) . . ?
V1 O10 V3 89.321(9) . 7_666 ?
V1 O10 V3 89.322(9) 7_666 . ?
V1 O10 V3 90.678(9) 7_666 7_666 ?
V1 O10 V3 90.679(9) . . ?
V2 O10 V2 180.0 7_666 . ?
V2 O10 V3 91.107(9) . . ?
V2 O10 V3 88.892(9) . 7_666 ?
V2 O10 V3 88.894(9) 7_666 . ?
V2 O10 V3 91.107(9) 7_666 7_666 ?
V3 O10 V3 180.0 . 7_666 ?
O4 C1 H1A 109.1 . . ?
O4 C1 H1B 109.1 . . ?
O4 C1 C2 112.58(13) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.05(14) . . ?
C3 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O5 C4 H4A 108.8 . . ?
O5 C4 H4B 108.8 . . ?
O5 C4 C5 114.00(13) . . ?
H4A C4 H4B 107.6 . . ?
C5 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.38(15) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O6 C7 H7A 109.3 . . ?
O6 C7 H7B 109.3 . . ?
O6 C7 C8 111.45(13) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 111.89(15) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 C10 H10A 109.3 . . ?
O7 C10 H10B 109.3 . . ?
O7 C10 C11 111.69(13) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.44(14) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 H13A 109.2 . . ?
O8 C13 H13B 109.2 . . ?
O8 C13 C14 111.92(13) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.33(15) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 H16A 109.1 . . ?
O9 C16 H16B 109.1 . . ?
O9 C16 C17 112.43(14) . . ?
H16A C16 H16B 107.9 . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 110.96(17) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O4 Li1 O8 86.05(12) . . ?
O5 Li1 O4 88.69(12) . . ?
O5 Li1 O8 86.03(12) . . ?
O11 Li1 O4 126.1(4) . . ?
O11 Li1 O5 118.7(3) . . ?
O11 Li1 O8 136.8(3) . . ?
O11' Li1 O4 124.8(8) . . ?
O11' Li1 O5 110.6(8) . . ?
O11' Li1 O8 143.8(7) . . ?
O11" Li1 O4 124.1(11) . . ?
O11" Li1 O5 126.3(10) . . ?
O11" Li1 O8 131.9(9) . . ?
C19 O11 Li1 141.6(10) . . ?
O11 C19 O12 121.9(12) . . ?
O11 C19 O13 124.6(10) . . ?
O12 C19 O13 110.9(8) . . ?
C19 O12 C20 110.5(7) . . ?
O12 C20 H20A 110.9 . . ?
O12 C20 H20B 110.9 . . ?
O12 C20 C21 104.2(5) . . ?
H20A C20 H20B 108.9 . . ?
C21 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
C20 C21 H21 110.0 . . ?
O13 C21 C20 101.7(4) . . ?
O13 C21 H21 110.0 . . ?
O13 C21 C22 110.7(5) . . ?
C22 C21 C20 114.1(6) . . ?
C22 C21 H21 110.0 . . ?
C19 O13 C21 108.9(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19' O11' Li1 150(2) . . ?
O11' C19' O12' 125(2) . . ?
O11' C19' O13' 120(2) . . ?
O13' C19' O12' 108.3(17) . . ?
C19' O12' C20' 108.1(12) . . ?
O12' C20' H20C 110.3 . . ?
O12' C20' H20D 110.3 . . ?
O12' C20' C21' 107.0(11) . . ?
H20C C20' H20D 108.6 . . ?
C21' C20' H20C 110.3 . . ?
C21' C20' H20D 110.3 . . ?
C20' C21' H21' 112.1 . . ?
O13' C21' C20' 96.1(11) . . ?
O13' C21' H21' 112.1 . . ?
C22' C21' C20' 116.5(14) . . ?
C22' C21' H21' 112.1 . . ?
C22' C21' O13' 106.6(14) . . ?
C19' O13' C21' 110.9(13) . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C19" O11" Li1 125(3) . . ?
O11" C19" O12" 126(3) . . ?
O11" C19" O13" 122(2) . . ?
O12" C19" O13" 110.2(13) . . ?
C19" O12" C20" 108.9(12) . . ?
O12" C20" H20E 110.9 . . ?
O12" C20" H20F 110.9 . . ?
O12" C20" C21" 104.1(8) . . ?
H20E C20" H20F 109.0 . . ?
C21" C20" H20E 110.9 . . ?
C21" C20" H20F 110.9 . . ?
C20" C21" H21" 113.0 . . ?
O13" C21" C20" 98.7(11) . . ?
O13" C21" H21" 113.0 . . ?
C22" C21" C20" 114.6(13) . . ?
C22" C21" H21" 113.0 . . ?
C22" C21" O13" 103.2(14) . . ?
C19" O13" C21" 111.6(14) . . ?
C21" C22" H22G 109.5 . . ?
C21" C22" H22H 109.5 . . ?
C21" C22" H22I 109.5 . . ?
H22G C22" H22H 109.5 . . ?
H22G C22" H22I 109.5 . . ?
H22H C22" H22I 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
V1 O4 C1 C2 154.36(11) . . . . ?
V1 O5 C4 C5 -168.27(12) . . . . ?
V1 O6 C7 C8 -89.62(16) . . . . ?
V1 O7 C10 C11 -123.31(12) . . . . ?
V2 O4 C1 C2 -75.06(15) . . . . ?
V2 O6 C7 C8 124.72(14) 7_666 . . . ?
V2 O8 C13 C14 149.34(11) . . . . ?
V2 O9 C16 C17 91.69(15) 7_666 . . . ?
V3 O5 C4 C5 58.60(18) . . . . ?
V3 O7 C10 C11 85.08(14) 7_666 . . . ?
V3 O8 C13 C14 -76.65(14) . . . . ?
V3 O9 C16 C17 -120.01(14) . . . . ?
O4 C1 C2 C3 -176.71(15) . . . . ?
O4 Li1 O11' C19' 16(5) . . . . ?
O5 C4 C5 C6 174.96(16) . . . . ?
O5 Li1 O11' C19' -87(5) . . . . ?
O6 C7 C8 C9 -179.98(16) . . . . ?
O7 C10 C11 C12 174.64(14) . . . . ?
O8 C13 C14 C15 -179.64(14) . . . . ?
O8 Li1 O11' C19' 160(4) . . . . ?
O9 C16 C17 C18 174.39(16) . . . . ?
Li1 O4 C1 C2 42.7(2) . . . . ?
Li1 O5 C4 C5 -60.82(19) . . . . ?
Li1 O8 C13 C14 36.57(19) . . . . ?
Li1 O11 C19 O12 149.8(12) . . . . ?
Li1 O11 C19 O13 -10(4) . . . . ?
Li1 O11' C19' O12' -166(3) . . . . ?
Li1 O11' C19' O13' -17(7) . . . . ?
Li1 O11" C19" O12" -15(7) . . . . ?
Li1 O11" C19" O13" 180(3) . . . . ?
O11 C19 O12 C20 -169.5(17) . . . . ?
O11 C19 O13 C21 179.4(19) . . . . ?
C19 O12 C20 C21 -5.7(13) . . . . ?
O12 C19 O13 C21 17.7(19) . . . . ?
O12 C20 C21 O13 14.9(7) . . . . ?
O12 C20 C21 C22 -104.4(6) . . . . ?
C20 C21 O13 C19 -19.7(12) . . . . ?
O13 C19 O12 C20 -7(2) . . . . ?
C22 C21 O13 C19 101.9(12) . . . . ?
O11' C19' O12' C20' 165(4) . . . . ?
O11' C19' O13' C21' 177(3) . . . . ?
C19' O12' C20' C21' 7(3) . . . . ?
O12' C19' O13' C21' -30(4) . . . . ?
O12' C20' C21' O13' -21.4(19) . . . . ?
O12' C20' C21' C22' -133.4(18) . . . . ?
C20' C21' O13' C19' 31(3) . . . . ?
O13' C19' O12' C20' 13(4) . . . . ?
C22' C21' O13' C19' 151(3) . . . . ?
O11" C19" O12" C20" 177(5) . . . . ?
O11" C19" O13" C21" 167(4) . . . . ?
C19" O12" C20" C21" 25(2) . . . . ?
O12" C19" O13" C21" -1(4) . . . . ?
O12" C20" C21" O13" -23.2(15) . . . . ?
O12" C20" C21" C22" 85.6(15) . . . . ?
C20" C21" O13" C19" 15(3) . . . . ?
O13" C19" O12" C20" -16(4) . . . . ?
C22" C21" O13" C19" -103(3) . . . . ?

_olex2_submission_original_sample_id mates14
_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 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.683
####################################################################### 
# 
# 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_mates17
_database_code_depnum_ccdc_archive 'CCDC 2145392'
loop_
_audit_author_name
_audit_author_address
'William Brennessel'
;University of Rochester
United States of America
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2022-05-10 downloaded from the CCDC.
;

_vrf_PLAT301_mates17             
;
PROBLEM: _G Main Residue Disorder ..............(Resd  1  ) .. 10% 
RESPONSE: Propoxido ligand O7-C10-C11-C12 is modeled as disordered
over two positions (0.762(5):0.238(5)).
;

_vrf_PLAT860_mates17             
;
PROBLEM: _G Number of Least-Squares Restraints ............. 10 
RESPONSE: Analogous bond lengths and angles between the two
positions of the disordered propoxido ligand were restrained
to be similar. Anisotropic displacement parameters for atom
pair C10/C10' were restrained to be similar.
;

_audit_creation_date             2022-01-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H84 O19 V6, 2(C16 H36 N), 4(C2 H3 N)'
_chemical_formula_sum            'C76 H168 N6 O19 V6'
_chemical_formula_weight         1775.79
_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'
N N 0.0311 0.0180 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.85530(10)
_cell_length_b                   18.3708(2)
_cell_length_c                   18.6840(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.6200(10)
_cell_angle_gamma                90
_cell_volume                     4746.20(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33454
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.9150
_cell_measurement_theta_min      3.3860
_shelx_estimated_absorpt_T_max   0.537
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    5.257
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.301
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            60860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.308
_diffrn_reflns_theta_min         3.377
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  26.00   0.50    0.35    --  -47.24  69.00 103.00  186
  2  ω   -120.00 -28.00   0.50    0.35    --  -47.24 -69.00 -29.00  184
  3  ω     28.00 120.00   0.50    0.35    --   47.24  69.00 103.00  184
  4  ω    -24.00  67.00   0.50    0.35    --   47.24 -69.00 -29.00  182
  5  ω    -79.00 -19.00   0.50    1.40    --  -91.75  69.00 103.00  120
  6  ω   -163.00 -72.00   0.50    1.40    --  -91.75 -69.00 -29.00  182
  7  ω     94.00 178.00   0.50    1.40    --  113.25  69.00 103.00  168
  8  ω     42.00  93.00   0.50    1.40    --  113.25 -69.00 -29.00  102
  9  ω    -16.00  28.00   0.50    0.35    --  -47.24  19.00 -90.00   88
 10  ω    -16.00  28.00   0.50    0.35    --  -47.24  19.00  90.00   88
 11  ω    -16.00  28.00   0.50    0.35    --  -47.24  19.00-120.00   88
 12  ω    -65.00 -19.00   0.50    1.40    --  -91.75  61.00 -60.00   92
 13  ω     42.00 106.00   0.50    1.40    --  113.25 -94.00  90.00  128
 14  ω     42.00  79.00   0.50    1.40    --  113.25 -61.00-120.00   74
 15  ω     42.00  79.00   0.50    1.40    --  113.25 -61.00  90.00   74
 16  ω     42.00  79.00   0.50    1.40    --  113.25 -61.00 -60.00   74
 17  ω     42.00  79.00   0.50    1.40    --  113.25 -61.00  30.00   74
 18  ω     42.00 111.00   0.50    1.40    --  113.25-125.00 -30.00  138
 19  ω     97.00 178.00   0.50    1.40    --  113.25  61.00  30.00  162
 20  ω     42.00  79.00   0.50    1.40    --  113.25 -61.00 150.00   74
 21  ω     42.00 106.00   0.50    1.40    --  113.25 -94.00-180.00  128
 22  ω     95.00 178.00   0.50    1.40    --  113.25 125.00  60.00  166
 23  ω     42.00 106.00   0.50    1.40    --  113.25 -94.00  30.00  128
 24  ω     42.00 106.00   0.50    1.40    --  113.25 -94.00 120.00  128
 25  ω    101.00 178.00   0.50    1.40    --  113.25  30.00  30.00  154
 26  ω     42.00 106.00   0.50    1.40    --  113.25 -94.00-150.00  128
 27  ω     42.00 106.00   0.50    1.40    --  113.25 -94.00-120.00  128
 28  ω     42.00  79.00   0.50    1.40    --  113.25 -61.00 120.00   74
 29  ω     25.00 107.00   0.50    0.35    --   47.24  77.00 -90.00  164
 30  ω     32.00 120.00   0.50    0.35    --   47.24  57.00-150.00  176
;
_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      0.0011693000
_diffrn_orient_matrix_UB_12      0.0514302000
_diffrn_orient_matrix_UB_13      -0.0650522000
_diffrn_orient_matrix_UB_21      0.0868918000
_diffrn_orient_matrix_UB_22      0.0409934000
_diffrn_orient_matrix_UB_23      0.0362578000
_diffrn_orient_matrix_UB_31      0.0697658000
_diffrn_orient_matrix_UB_32      -0.0520245000
_diffrn_orient_matrix_UB_33      -0.0357305000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9278
_reflns_number_total             10232
_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 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10232
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.087
_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)+(0.0534P)²+2.3520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          
;
Propoxido ligand O7-C10-C11-C12 is modeled as disordered over
two positions (0.762(5):0.238(5)). Analogous bond lengths and
angles between the two positions were restrained to be similar.
Anisotropic displacement parameters for atom pair C10/C10' were
restrained to be similar.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O7-C10 \\sim O7-C10'
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C10': within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
4. Same fragment restrains
{C10, C11, C12} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C10', C11', C12'}
5. Others
 Sof(C10')=Sof(H10C)=Sof(H10D)=Sof(C11')=Sof(H11C)=Sof(H11D)=Sof(C12')=
 Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C7(H7A,H7B), C8(H8A,H8B),
 C10(H10A,H10B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C23(H23A,
 H23B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B), C28(H28A,H28B),
 C29(H29A,H29B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C10'(H10C,
 H10D), C11'(H11C,H11D)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C), C12(H12A,H12B,H12C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C22(H22A,H22B,H22C), C26(H26A,H26B,
 H26C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,
 H38B,H38C), C12'(H12D,H12E,H12F)
;
_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 0.42262(2) 0.56122(2) 0.40369(2) 0.01687(8) Uani 1 1 d . . . . .
V2 V 0.62410(2) 0.46989(2) 0.42838(2) 0.01669(8) Uani 1 1 d . . . . .
V3 V 0.58054(2) 0.60583(2) 0.53424(2) 0.01642(8) Uani 1 1 d . . . . .
O1 O 0.36849(9) 0.60233(7) 0.33632(7) 0.0223(3) Uani 1 1 d . . . . .
O2 O 0.71164(9) 0.44997(7) 0.37904(7) 0.0214(2) Uani 1 1 d . . . . .
O3 O 0.63381(8) 0.68041(7) 0.55975(6) 0.0208(2) Uani 1 1 d . . . . .
O4 O 0.54124(8) 0.52743(6) 0.35689(6) 0.0187(2) Uani 1 1 d . . . . .
O5 O 0.50463(8) 0.64272(6) 0.44640(6) 0.0191(2) Uani 1 1 d . . . . .
O6 O 0.32922(8) 0.57940(7) 0.47952(6) 0.0193(2) Uani 1 1 d . . . . .
O7 O 0.36334(8) 0.46233(6) 0.39009(6) 0.0187(2) Uani 1 1 d D . . . .
O8 O 0.67757(8) 0.56475(6) 0.46887(6) 0.0182(2) Uani 1 1 d . . . . .
O9 O 0.46345(8) 0.61597(6) 0.59319(6) 0.0192(2) Uani 1 1 d . . . . .
O10 O 0.500000 0.500000 0.500000 0.0176(3) Uani 1 2 d S . P . .
C1 C 0.54342(14) 0.51612(12) 0.28249(10) 0.0288(4) Uani 1 1 d . . . . .
H1A H 0.480117 0.530212 0.259018 0.035 Uiso 1 1 calc R U . . .
H1B H 0.553161 0.463620 0.273384 0.035 Uiso 1 1 calc R U . . .
C2 C 0.62214(17) 0.55875(13) 0.24924(11) 0.0358(5) Uani 1 1 d . . . . .
H2A H 0.685980 0.541111 0.268789 0.043 Uiso 1 1 calc R U . . .
H2B H 0.616505 0.610771 0.262180 0.043 Uiso 1 1 calc R U . . .
C3 C 0.61598(18) 0.55119(15) 0.16696(12) 0.0450(6) Uani 1 1 d . . . . .
H3A H 0.555769 0.573324 0.147064 0.068 Uiso 1 1 calc R U . . .
H3B H 0.617002 0.499518 0.153996 0.068 Uiso 1 1 calc R U . . .
H3C H 0.671256 0.575914 0.147491 0.068 Uiso 1 1 calc R U . . .
C4 C 0.47792(13) 0.71667(10) 0.43640(10) 0.0230(4) Uani 1 1 d . . . . .
H4A H 0.512618 0.746439 0.473962 0.028 Uiso 1 1 calc R U . . .
H4B H 0.407741 0.721711 0.442355 0.028 Uiso 1 1 calc R U . . .
C5 C 0.50023(15) 0.74604(10) 0.36315(11) 0.0287(4) Uani 1 1 d . . . . .
H5A H 0.461979 0.718979 0.325323 0.034 Uiso 1 1 calc R U . . .
H5B H 0.569631 0.738665 0.355590 0.034 Uiso 1 1 calc R U . . .
C6 C 0.47606(17) 0.82693(11) 0.35748(12) 0.0363(5) Uani 1 1 d . . . . .
H6A H 0.410299 0.835089 0.372239 0.054 Uiso 1 1 calc R U . . .
H6B H 0.480322 0.843010 0.307767 0.054 Uiso 1 1 calc R U . . .
H6C H 0.522033 0.854659 0.388791 0.054 Uiso 1 1 calc R U . . .
C7 C 0.22841(12) 0.58119(10) 0.46148(10) 0.0228(3) Uani 1 1 d . . . . .
H7A H 0.197850 0.536717 0.479641 0.027 Uiso 1 1 calc R U . . .
H7B H 0.216616 0.582306 0.408673 0.027 Uiso 1 1 calc R U . . .
C8 C 0.18376(13) 0.64797(11) 0.49396(11) 0.0283(4) Uani 1 1 d . . . . .
H8A H 0.217329 0.692041 0.477862 0.034 Uiso 1 1 calc R U . . .
H8B H 0.193294 0.645377 0.546862 0.034 Uiso 1 1 calc R U . . .
C9 C 0.07592(14) 0.65452(13) 0.47288(11) 0.0349(5) Uani 1 1 d . . . . .
H9A H 0.065523 0.651814 0.420579 0.052 Uiso 1 1 calc R U . . .
H9B H 0.051876 0.701246 0.489741 0.052 Uiso 1 1 calc R U . . .
H9C H 0.041093 0.614696 0.494785 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3396(2) 0.43389(19) 0.31942(15) 0.0214(6) Uani 0.762(5) 1 d D U P A 1
H10A H 0.358488 0.381982 0.317612 0.026 Uiso 0.762(5) 1 calc R U P A 1
H10B H 0.376070 0.460808 0.283994 0.026 Uiso 0.762(5) 1 calc R U P A 1
C11 C 0.23054(18) 0.44130(14) 0.30021(14) 0.0266(7) Uani 0.762(5) 1 d D . P A 1
H11A H 0.212110 0.493261 0.302729 0.032 Uiso 0.762(5) 1 calc R U P A 1
H11B H 0.216303 0.424629 0.250276 0.032 Uiso 0.762(5) 1 calc R U P A 1
C12 C 0.1702(2) 0.39764(18) 0.34977(17) 0.0304(7) Uani 0.762(5) 1 d D . P A 1
H12A H 0.189058 0.346286 0.348287 0.046 Uiso 0.762(5) 1 calc R U P A 1
H12B H 0.101583 0.402410 0.334184 0.046 Uiso 0.762(5) 1 calc R U P A 1
H12C H 0.180814 0.416015 0.398878 0.046 Uiso 0.762(5) 1 calc R U P A 1
C13 C 0.71980(12) 0.61221(9) 0.41917(9) 0.0211(3) Uani 1 1 d . . . . .
H13A H 0.668288 0.642907 0.395707 0.025 Uiso 1 1 calc R U . . .
H13B H 0.747921 0.582524 0.381464 0.025 Uiso 1 1 calc R U . . .
C14 C 0.79775(14) 0.66114(11) 0.45308(10) 0.0285(4) Uani 1 1 d . . . . .
H14A H 0.848274 0.631125 0.478654 0.034 Uiso 1 1 calc R U . . .
H14B H 0.769453 0.693634 0.488466 0.034 Uiso 1 1 calc R U . . .
C15 C 0.84293(15) 0.70668(11) 0.39581(12) 0.0338(4) Uani 1 1 d . . . . .
H15A H 0.875199 0.674546 0.362934 0.051 Uiso 1 1 calc R U . . .
H15B H 0.890351 0.740291 0.418706 0.051 Uiso 1 1 calc R U . . .
H15C H 0.792306 0.734498 0.368962 0.051 Uiso 1 1 calc R U . . .
C16 C 0.42210(12) 0.68625(9) 0.60067(10) 0.0218(3) Uani 1 1 d . . . . .
H16A H 0.369164 0.692850 0.563114 0.026 Uiso 1 1 calc R U . . .
H16B H 0.471931 0.723613 0.593089 0.026 Uiso 1 1 calc R U . . .
C17 C 0.38256(16) 0.69785(11) 0.67357(11) 0.0320(4) Uani 1 1 d . . . . .
H17A H 0.434892 0.690180 0.711381 0.038 Uiso 1 1 calc R U . . .
H17B H 0.331129 0.661646 0.680737 0.038 Uiso 1 1 calc R U . . .
C18 C 0.34128(17) 0.77457(12) 0.68053(13) 0.0392(5) Uani 1 1 d . . . . .
H18A H 0.393716 0.810281 0.679399 0.059 Uiso 1 1 calc R U . . .
H18B H 0.310171 0.778763 0.726015 0.059 Uiso 1 1 calc R U . . .
H18C H 0.293525 0.783831 0.640620 0.059 Uiso 1 1 calc R U . . .
N1 N 0.27289(10) 0.12661(8) 0.36390(8) 0.0210(3) Uani 1 1 d . . . . .
C19 C 0.30371(13) 0.14915(10) 0.29023(9) 0.0239(4) Uani 1 1 d . . . . .
H19A H 0.344350 0.110029 0.271564 0.029 Uiso 1 1 calc R U . . .
H19B H 0.245202 0.153564 0.257268 0.029 Uiso 1 1 calc R U . . .
C20 C 0.35950(15) 0.22029(12) 0.28919(11) 0.0316(4) Uani 1 1 d . . . . .
H20A H 0.422658 0.214499 0.316437 0.038 Uiso 1 1 calc R U . . .
H20B H 0.322858 0.258882 0.312624 0.038 Uiso 1 1 calc R U . . .
C21 C 0.37586(16) 0.24271(12) 0.21195(11) 0.0335(4) Uani 1 1 d . . . . .
H21A H 0.419286 0.285539 0.212939 0.040 Uiso 1 1 calc R U . . .
H21B H 0.408992 0.202459 0.188194 0.040 Uiso 1 1 calc R U . . .
C22 C 0.28396(19) 0.26116(13) 0.16790(14) 0.0440(6) Uani 1 1 d . . . . .
H22A H 0.243831 0.217417 0.161641 0.066 Uiso 1 1 calc R U . . .
H22B H 0.300101 0.279411 0.120841 0.066 Uiso 1 1 calc R U . . .
H22C H 0.248308 0.298636 0.192644 0.066 Uiso 1 1 calc R U . . .
C23 C 0.20164(12) 0.18072(10) 0.39239(9) 0.0215(3) Uani 1 1 d . . . . .
H23A H 0.235563 0.227587 0.401286 0.026 Uiso 1 1 calc R U . . .
H23B H 0.181493 0.162702 0.439102 0.026 Uiso 1 1 calc R U . . .
C24 C 0.11130(13) 0.19487(10) 0.34385(10) 0.0237(4) Uani 1 1 d . . . . .
H24A H 0.084734 0.148211 0.324818 0.028 Uiso 1 1 calc R U . . .
H24B H 0.127648 0.225597 0.302800 0.028 Uiso 1 1 calc R U . . .
C25 C 0.03610(13) 0.23341(11) 0.38678(10) 0.0279(4) Uani 1 1 d . . . . .
H25A H 0.014891 0.199945 0.424232 0.033 Uiso 1 1 calc R U . . .
H25B H 0.066462 0.276284 0.411133 0.033 Uiso 1 1 calc R U . . .
C26 C -0.05188(15) 0.25820(12) 0.34039(12) 0.0339(4) Uani 1 1 d . . . . .
H26A H -0.031787 0.293122 0.304573 0.051 Uiso 1 1 calc R U . . .
H26B H -0.098264 0.281443 0.370628 0.051 Uiso 1 1 calc R U . . .
H26C H -0.082290 0.216019 0.316071 0.051 Uiso 1 1 calc R U . . .
C27 C 0.22736(13) 0.05197(10) 0.35362(10) 0.0238(4) Uani 1 1 d . . . . .
H27A H 0.279173 0.016902 0.343867 0.029 Uiso 1 1 calc R U . . .
H27B H 0.182279 0.053652 0.310384 0.029 Uiso 1 1 calc R U . . .
C28 C 0.17255(14) 0.02253(10) 0.41541(10) 0.0273(4) Uani 1 1 d . . . . .
H28A H 0.113489 0.051838 0.420777 0.033 Uiso 1 1 calc R U . . .
H28B H 0.213548 0.025848 0.460644 0.033 Uiso 1 1 calc R U . . .
C29 C 0.14512(18) -0.05651(11) 0.40041(12) 0.0369(5) Uani 1 1 d . . . . .
H29A H 0.108980 -0.059619 0.353080 0.044 Uiso 1 1 calc R U . . .
H29B H 0.204864 -0.085734 0.398020 0.044 Uiso 1 1 calc R U . . .
C30 C 0.0838(2) -0.08881(13) 0.45705(14) 0.0461(6) Uani 1 1 d . . . . .
H30A H 0.119142 -0.085974 0.504065 0.069 Uiso 1 1 calc R U . . .
H30B H 0.069392 -0.139834 0.445376 0.069 Uiso 1 1 calc R U . . .
H30C H 0.023160 -0.061448 0.458232 0.069 Uiso 1 1 calc R U . . .
C31 C 0.35836(13) 0.12486(10) 0.41913(9) 0.0235(4) Uani 1 1 d . . . . .
H31A H 0.334905 0.108642 0.465482 0.028 Uiso 1 1 calc R U . . .
H31B H 0.383127 0.175108 0.425860 0.028 Uiso 1 1 calc R U . . .
C32 C 0.44215(14) 0.07597(11) 0.40087(11) 0.0285(4) Uani 1 1 d . . . . .
H32A H 0.458464 0.084934 0.350801 0.034 Uiso 1 1 calc R U . . .
H32B H 0.422999 0.024293 0.405004 0.034 Uiso 1 1 calc R U . . .
C33 C 0.53029(14) 0.09125(11) 0.45168(11) 0.0292(4) Uani 1 1 d . . . . .
H33A H 0.546205 0.143724 0.449816 0.035 Uiso 1 1 calc R U . . .
H33B H 0.514583 0.079540 0.501346 0.035 Uiso 1 1 calc R U . . .
C34 C 0.61801(15) 0.04699(13) 0.43265(13) 0.0378(5) Uani 1 1 d . . . . .
H34A H 0.603014 -0.005025 0.435395 0.057 Uiso 1 1 calc R U . . .
H34B H 0.672883 0.058406 0.466466 0.057 Uiso 1 1 calc R U . . .
H34C H 0.634596 0.059124 0.383846 0.057 Uiso 1 1 calc R U . . .
N2 N 0.98471(19) 0.55695(15) 0.27356(13) 0.0589(6) Uani 1 1 d . . . . .
C35 C 0.96411(15) 0.52787(12) 0.32382(12) 0.0354(5) Uani 1 1 d . . . . .
C36 C 0.93752(16) 0.49097(14) 0.38838(13) 0.0394(5) Uani 1 1 d . . . . .
H36A H 0.875701 0.465783 0.378782 0.059 Uiso 1 1 calc R U . . .
H36B H 0.931228 0.526737 0.426723 0.059 Uiso 1 1 calc R U . . .
H36C H 0.987656 0.455478 0.403223 0.059 Uiso 1 1 calc R U . . .
N3 N 0.73580(18) 0.38668(12) 0.08049(12) 0.0485(5) Uani 1 1 d . . . . .
C37 C 0.76356(17) 0.39200(12) 0.13902(13) 0.0372(5) Uani 1 1 d . . . . .
C38 C 0.79943(19) 0.39969(15) 0.21348(13) 0.0459(6) Uani 1 1 d . . . . .
H38A H 0.855850 0.431979 0.216289 0.069 Uiso 1 1 calc R U . . .
H38B H 0.818017 0.351808 0.232924 0.069 Uiso 1 1 calc R U . . .
H38C H 0.748593 0.420481 0.241393 0.069 Uiso 1 1 calc R U . . .
C10' C 0.3079(7) 0.4414(7) 0.3277(5) 0.0223(12) Uani 0.238(5) 1 d D U P A 2
H10C H 0.337985 0.398812 0.305584 0.027 Uiso 0.238(5) 1 calc R U P A 2
H10D H 0.305333 0.481808 0.292587 0.027 Uiso 0.238(5) 1 calc R U P A 2
C11' C 0.2055(8) 0.4221(6) 0.3475(5) 0.038(3) Uani 0.238(5) 1 d D . P A 2
H11C H 0.207946 0.380344 0.381007 0.045 Uiso 0.238(5) 1 calc R U P A 2
H11D H 0.176629 0.464030 0.371649 0.045 Uiso 0.238(5) 1 calc R U P A 2
C12' C 0.1451(7) 0.4031(6) 0.2814(5) 0.043(3) Uani 0.238(5) 1 d D . P A 2
H12D H 0.140135 0.445458 0.249479 0.065 Uiso 0.238(5) 1 calc R U P A 2
H12E H 0.080332 0.388861 0.294437 0.065 Uiso 0.238(5) 1 calc R U P A 2
H12F H 0.175000 0.362601 0.256904 0.065 Uiso 0.238(5) 1 calc R U P A 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 1.6119(12) . ?
V1 O4 2.0081(12) . ?
V1 O5 2.0137(12) . ?
V1 O6 2.0063(12) . ?
V1 O7 2.0033(12) . ?
V1 O10 2.3256(3) . ?
V2 O2 1.6112(12) . ?
V2 O4 2.0063(12) . ?
V2 O6 2.0147(12) 3_666 ?
V2 O8 2.0217(12) . ?
V2 O9 2.0149(12) 3_666 ?
V2 O10 2.3117(3) . ?
V3 O3 1.6139(12) . ?
V3 O5 2.0103(12) . ?
V3 O7 2.0080(12) 3_666 ?
V3 O8 2.0189(12) . ?
V3 O9 2.0263(12) . ?
V3 O10 2.3118(3) . ?
O4 C1 1.408(2) . ?
O5 C4 1.417(2) . ?
O6 C7 1.4164(19) . ?
O7 C10 1.439(3) . ?
O7 C10' 1.408(7) . ?
O8 C13 1.426(2) . ?
O9 C16 1.423(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.508(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.541(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.521(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.518(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.526(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.537(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.516(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.513(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.524(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.515(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.530(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N1 C19 1.524(2) . ?
N1 C23 1.521(2) . ?
N1 C27 1.516(2) . ?
N1 C31 1.521(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.519(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.531(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.510(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.521(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.528(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.520(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.521(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.519(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.525(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.523(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N2 C35 1.133(3) . ?
C35 C36 1.451(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N3 C37 1.140(3) . ?
C37 C38 1.454(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C10' H10C 0.9900 . ?
C10' H10D 0.9900 . ?
C10' C11' 1.529(14) . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C11' C12' 1.488(12) . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 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 O4 99.09(6) . . ?
O1 V1 O5 100.61(6) . . ?
O1 V1 O6 100.63(6) . . ?
O1 V1 O7 99.15(6) . . ?
O1 V1 O10 179.02(5) . . ?
O4 V1 O5 86.88(5) . . ?
O4 V1 O10 80.64(3) . . ?
O5 V1 O10 80.32(3) . . ?
O6 V1 O4 160.24(5) . . ?
O6 V1 O5 88.25(5) . . ?
O6 V1 O10 79.66(3) . . ?
O7 V1 O4 90.27(5) . . ?
O7 V1 O5 160.24(5) . . ?
O7 V1 O6 87.88(5) . . ?
O7 V1 O10 79.92(3) . . ?
O2 V2 O4 99.13(6) . . ?
O2 V2 O6 100.02(6) . 3_666 ?
O2 V2 O8 97.96(6) . . ?
O2 V2 O9 99.97(6) . 3_666 ?
O2 V2 O10 179.06(5) . . ?
O4 V2 O6 160.86(5) . 3_666 ?
O4 V2 O8 88.61(5) . . ?
O4 V2 O9 88.13(5) . 3_666 ?
O4 V2 O10 81.03(3) . . ?
O6 V2 O8 88.71(5) 3_666 . ?
O6 V2 O9 88.61(5) 3_666 3_666 ?
O6 V2 O10 79.83(3) 3_666 . ?
O8 V2 O10 81.11(3) . . ?
O9 V2 O8 162.06(5) 3_666 . ?
O9 V2 O10 80.95(3) 3_666 . ?
O3 V3 O5 99.26(6) . . ?
O3 V3 O7 99.90(6) . 3_666 ?
O3 V3 O8 100.74(6) . . ?
O3 V3 O9 97.38(6) . . ?
O3 V3 O10 178.09(5) . . ?
O5 V3 O8 88.06(5) . . ?
O5 V3 O9 90.98(5) . . ?
O5 V3 O10 80.74(3) . . ?
O7 V3 O5 160.80(5) 3_666 . ?
O7 V3 O8 87.12(5) 3_666 . ?
O7 V3 O9 87.84(5) 3_666 . ?
O7 V3 O10 80.16(3) 3_666 . ?
O8 V3 O9 161.77(5) . . ?
O8 V3 O10 81.17(3) . . ?
O9 V3 O10 80.71(3) . . ?
V2 O4 V1 108.82(5) . . ?
C1 O4 V1 123.01(10) . . ?
C1 O4 V2 122.18(11) . . ?
V3 O5 V1 109.02(5) . . ?
C4 O5 V1 121.62(10) . . ?
C4 O5 V3 123.34(10) . . ?
V1 O6 V2 109.98(5) . 3_666 ?
C7 O6 V1 120.41(10) . . ?
C7 O6 V2 118.19(10) . 3_666 ?
V1 O7 V3 109.80(5) . 3_666 ?
C10 O7 V1 120.92(16) . . ?
C10 O7 V3 118.40(16) . 3_666 ?
C10' O7 V1 123.4(5) . . ?
V3 O8 V2 107.84(5) . . ?
C13 O8 V2 116.04(10) . . ?
C13 O8 V3 118.79(10) . . ?
V2 O9 V3 108.17(5) 3_666 . ?
C16 O9 V2 119.27(10) . 3_666 ?
C16 O9 V3 118.55(10) . . ?
V1 O10 V1 180.0 . 3_666 ?
V2 O10 V1 90.503(10) 3_666 . ?
V2 O10 V1 90.507(10) . 3_666 ?
V2 O10 V1 89.495(10) 3_666 3_666 ?
V2 O10 V1 89.495(10) . . ?
V2 O10 V2 180.0 3_666 . ?
V2 O10 V3 90.130(10) 3_666 . ?
V2 O10 V3 89.869(10) 3_666 3_666 ?
V2 O10 V3 90.132(10) . 3_666 ?
V2 O10 V3 89.869(10) . . ?
V3 O10 V1 89.907(10) 3_666 3_666 ?
V3 O10 V1 90.094(10) 3_666 . ?
V3 O10 V1 89.905(10) . . ?
V3 O10 V1 90.095(10) . 3_666 ?
V3 O10 V3 180.0 3_666 . ?
O4 C1 H1A 109.0 . . ?
O4 C1 H1B 109.0 . . ?
O4 C1 C2 113.03(16) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.6(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O5 C4 H4A 109.0 . . ?
O5 C4 H4B 109.0 . . ?
O5 C4 C5 113.10(15) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 C6 110.60(16) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O6 C7 H7A 109.6 . . ?
O6 C7 H7B 109.6 . . ?
O6 C7 C8 110.14(15) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 C9 112.20(17) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O7 C10 H10A 109.6 . . ?
O7 C10 H10B 109.6 . . ?
O7 C10 C11 110.3(2) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C10 112.5(2) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 H13A 108.8 . . ?
O8 C13 H13B 108.8 . . ?
O8 C13 C14 113.70(15) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C13 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C13 C14 C15 110.26(16) . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O9 C16 H16A 109.0 . . ?
O9 C16 H16B 109.0 . . ?
O9 C16 C17 112.74(15) . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 H16A 109.0 . . ?
C17 C16 H16B 109.0 . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C16 C17 C18 111.37(18) . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C23 N1 C19 111.32(14) . . ?
C23 N1 C31 105.73(13) . . ?
C27 N1 C19 105.63(13) . . ?
C27 N1 C23 111.18(13) . . ?
C27 N1 C31 111.51(14) . . ?
C31 N1 C19 111.58(13) . . ?
N1 C19 H19A 108.6 . . ?
N1 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 N1 114.66(14) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 109.6 . . ?
C19 C20 H20B 109.6 . . ?
C19 C20 C21 110.44(16) . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 108.8 . . ?
C20 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 C20 113.83(18) . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 108.4 . . ?
N1 C23 H23B 108.4 . . ?
N1 C23 C24 115.54(14) . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
C23 C24 C25 109.20(15) . . ?
H24A C24 H24B 108.3 . . ?
C25 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.84(16) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 H27A 108.1 . . ?
N1 C27 H27B 108.1 . . ?
N1 C27 C28 116.69(14) . . ?
H27A C27 H27B 107.3 . . ?
C28 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C27 C28 C29 109.29(16) . . ?
H28A C28 H28B 108.3 . . ?
C29 C28 H28A 109.8 . . ?
C29 C28 H28B 109.8 . . ?
C28 C29 H29A 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 112.86(18) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 108.4 . . ?
N1 C31 H31B 108.4 . . ?
N1 C31 C32 115.61(14) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C31 C32 C33 110.10(16) . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C32 C33 H33A 109.2 . . ?
C32 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 112.08(17) . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C36 179.7(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 179.3(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C10' H10C 109.8 . . ?
O7 C10' H10D 109.8 . . ?
O7 C10' C11' 109.3(8) . . ?
H10C C10' H10D 108.3 . . ?
C11' C10' H10C 109.8 . . ?
C11' C10' H10D 109.8 . . ?
C10' C11' H11C 109.7 . . ?
C10' C11' H11D 109.7 . . ?
H11C C11' H11D 108.2 . . ?
C12' C11' C10' 109.7(8) . . ?
C12' C11' H11C 109.7 . . ?
C12' C11' H11D 109.7 . . ?
C11' C12' H12D 109.5 . . ?
C11' C12' H12E 109.5 . . ?
C11' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 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
V1 O4 C1 C2 124.65(15) . . . . ?
V1 O5 C4 C5 -78.44(17) . . . . ?
V1 O6 C7 C8 -131.84(13) . . . . ?
V1 O7 C10 C11 -101.5(2) . . . . ?
V1 O7 C10' C11' -118.6(8) . . . . ?
V2 O4 C1 C2 -85.67(19) . . . . ?
V2 O6 C7 C8 88.34(16) 3_666 . . . ?
V2 O8 C13 C14 -152.14(12) . . . . ?
V2 O9 C16 C17 79.51(16) 3_666 . . . ?
V3 O5 C4 C5 131.88(13) . . . . ?
V3 O7 C10 C11 117.9(2) 3_666 . . . ?
V3 O7 C10' C11' 76.3(9) 3_666 . . . ?
V3 O8 C13 C14 76.75(16) . . . . ?
V3 O9 C16 C17 -145.09(13) . . . . ?
O4 C1 C2 C3 -174.26(17) . . . . ?
O5 C4 C5 C6 -176.28(16) . . . . ?
O6 C7 C8 C9 177.07(15) . . . . ?
O7 C10 C11 C12 -62.6(3) . . . . ?
O7 C10' C11' C12' 177.5(9) . . . . ?
O8 C13 C14 C15 176.68(15) . . . . ?
O9 C16 C17 C18 178.40(16) . . . . ?
N1 C19 C20 C21 -172.94(16) . . . . ?
N1 C23 C24 C25 165.22(15) . . . . ?
N1 C27 C28 C29 -171.63(17) . . . . ?
N1 C31 C32 C33 168.06(16) . . . . ?
C19 N1 C23 C24 55.62(19) . . . . ?
C19 N1 C27 C28 -168.48(16) . . . . ?
C19 N1 C31 C32 -56.6(2) . . . . ?
C19 C20 C21 C22 65.7(2) . . . . ?
C23 N1 C19 C20 64.27(19) . . . . ?
C23 N1 C27 C28 -47.6(2) . . . . ?
C23 N1 C31 C32 -177.75(16) . . . . ?
C23 C24 C25 C26 172.84(17) . . . . ?
C27 N1 C19 C20 -174.93(16) . . . . ?
C27 N1 C23 C24 -61.87(19) . . . . ?
C27 N1 C31 C32 61.3(2) . . . . ?
C27 C28 C29 C30 -175.9(2) . . . . ?
C31 N1 C19 C20 -53.6(2) . . . . ?
C31 N1 C23 C24 176.96(15) . . . . ?
C31 N1 C27 C28 70.14(19) . . . . ?
C31 C32 C33 C34 -176.44(17) . . . . ?

_olex2_submission_original_sample_id mates17
_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 3.493
_oxdiff_exptl_absorpt_empirical_full_min 0.612
