# 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_vocll1_op
_database_code_depnum_ccdc_archive 'CCDC 2210585'
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
koichi.nagata.d3@tohoku.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H48 Cl O3 V'
_chemical_formula_sum            'C35 H48 Cl O3 V'
_chemical_formula_weight         603.12
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C33 H50 Cl V Cl O3'
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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'

_cell_length_a                   10.4288(2)
_cell_length_b                   27.1835(4)
_cell_length_c                   11.2290(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3183.32(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16652
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      71.9060
_cell_measurement_theta_min      3.2280
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.562
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.40a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 0 2 0.0894
-5 2 -11 0.0745
5 -2 11 0.0745
-5 -4 6 0.0765
5 4 -6 0.0765
-1 -5 13 0.0742
0 5 -13 0.0576
0 4 14 0.0498
0 -4 -14 0.0537
-7 1 4 0.0704
1 -6 -4 0.0630
5 -5 -1 0.0781
0 7 4 0.0594
-7 2 -2 0.0717
-5 -5 -5 0.0844
0 -6 7 0.0667
-4 -5 3 0.0740

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.2345 0.4968 1.6566 0.0855 0.1369 -0.9869
-5.4955 1.7402 -10.6627 0.5123 -0.3198 0.7970
5.4955 -1.7402 10.6627 -0.5123 0.3198 -0.7970
-5.3589 -3.9981 5.8516 -0.5576 0.3502 0.7526
5.3589 3.9981 -5.8516 0.5576 -0.3502 -0.7526
-0.8176 -4.6954 12.5494 -0.8434 0.5283 0.0972
0.1386 4.5913 -12.9564 0.8475 -0.5308 -0.0001
-0.4292 3.9370 14.3288 -0.6788 -0.7015 -0.2170
0.2970 -3.9445 -14.3346 0.6760 0.6986 0.2347
-6.9787 0.9236 4.4646 -0.3733 -0.3859 0.8436
1.4673 -6.4927 -3.5368 0.0359 0.9989 0.0293
4.8469 -5.0314 -1.2905 0.0313 0.8750 -0.4831
0.0802 6.5775 4.1954 -0.0349 -0.9693 -0.2432
-7.0443 1.5960 -1.7434 -0.0150 -0.4274 0.9039
-4.9013 -4.6518 -4.8609 0.0202 0.5537 0.8324
0.3041 -6.2110 6.9738 -0.5575 0.8283 0.0553
-4.0839 -5.4806 3.0738 -0.4205 0.6249 0.6577

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35727
_diffrn_reflns_point_group_measured_fraction_full 0.905
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.100
_diffrn_reflns_theta_min         3.252
_diffrn_ambient_temperature      123.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   3.00   0.50    1.40    --    0.00  38.00 120.00   54
  2  ω    -39.00  27.00   0.50    1.40    --    0.00 -57.00 120.00  132
  3  ω     41.00  78.00   0.50    1.40    --    0.00  38.00 120.00   74
  4  ω    -49.00  27.00   0.50    1.40    --    0.00 -38.00-150.00  152
  5  ω    -26.00  87.00   0.50    1.40    --    0.00  38.00-150.00  226
  6  ω    142.00 181.00   0.50    5.59    --   95.70  45.00-120.00   78
  7  ω     70.00 129.00   0.50    5.59    --   95.70  45.00-120.00  118
  8  ω    116.00 142.00   0.50    5.59    --   95.70  82.00 120.00   52
  9  ω      9.00  69.00   0.50    5.59    --   95.70 -82.00 -90.00  120
 10  ω      6.00  96.00   0.50    5.59    --   95.70 -61.00 -90.00  180
 11  ω     51.00  93.00   0.50    5.59    --   95.70 -61.00-180.00   84
 12  ω      7.00 124.00   0.50    5.59    --   95.70 -61.00   0.00  234
 13  ω     72.00  98.00   0.50    5.59    --   95.70 -82.00-120.00   52
 14  ω     68.00  97.00   0.50    5.59    --   95.70 -61.00  90.00   58
 15  ω    104.00 185.00   0.50    5.59    --   95.70  61.00 -60.00  162
 16  ω     90.00 128.00   0.50    5.59    --   95.70 -82.00  60.00   76
 17  ω     82.00 109.00   0.50    5.59    --   95.70 -82.00  30.00   54
 18  ω     80.00 164.00   0.50    5.59    --   95.70  45.00 -30.00  168
 19  ω      7.00  41.00   0.50    5.59    --   95.70 -82.00  30.00   68
 20  ω     45.00 132.00   0.50    5.59    --   95.70 -82.00-180.00  174
 21  ω     68.00  95.00   0.50    5.59    --   95.70 -82.00 -60.00   54
 22  ω     76.00 110.00   0.50    5.59    --   95.70  82.00 120.00   68
 23  ω     80.00 109.00   0.50    5.59    --   95.70 -82.00 -90.00   58
 24  ω     32.00 132.00   0.50    5.59    --   95.70 -82.00   0.00  200
 25  ω     70.00 151.00   0.50    5.59    --   95.70  45.00  90.00  162
 26  ω     29.00 130.00   0.50    5.59    --   95.70 -82.00 120.00  202
 27  ω     76.00 177.00   0.50    5.59    --   95.70  45.00-150.00  202
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0223410000
_diffrn_orient_matrix_UB_12      0.0293565000
_diffrn_orient_matrix_UB_13      -0.0547711000
_diffrn_orient_matrix_UB_21      0.0307334000
_diffrn_orient_matrix_UB_22      -0.1419921000
_diffrn_orient_matrix_UB_23      -0.0090234000
_diffrn_orient_matrix_UB_31      -0.1318803000
_diffrn_orient_matrix_UB_32      -0.0281186000
_diffrn_orient_matrix_UB_33      -0.0113688000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_full    0.798
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                5329
_reflns_number_total             5925
_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 1.171.43.40a (Rigaku OD, 2022)'
_computing_data_collection       
'CrysAlisPro system (CCD 39.46e (release 04-06-2018))'
_computing_data_reduction        'CrysAlisPro 1.171.43.40a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1918 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     731
_refine_ls_number_reflns         5925
_refine_ls_number_restraints     1249
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0712
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1059P)²+4.0451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2112
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50787
 0.49213
2. Restrained distances
 C27-C28
 1.54 with sigma of 0.01
 C20-C19 \\sim C19-C18 \\sim C18-C20
 with sigma of 0.01
 C52-C53 \\sim C52-C55 \\sim C52-C54
 with sigma of 0.01
 C20-C17 \\sim C18-C17 \\sim C19-C17
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C68(0.5) H68A(0.5) H68B(0.5) H68C(0.5) C67(0.5) H67A(0.5)
 H67B(0.5) H67C(0.5) H33A(0.5) H33B(0.5) H33C(0.5) H32A(0.5) H32B(0.5)
 H32C(0.5) V2(0.5) Cl1(0.5) O5(0.5) O6(0.5) O4(0.5) C36(0.5) C37(0.5) C38(0.5)
 H38(0.5) C39(0.5) C40(0.5) H40(0.5) C41(0.5) C70(0.5) H70A(0.5) H70B(0.5)
 C61(0.5) C60(0.5) H60(0.5) C59(0.5) C58(0.5) H58(0.5) C57(0.5) C56(0.5)
 C52(0.5) C66(0.5) C62(0.5) C64(0.5) H64A(0.5) H64B(0.5) H64C(0.5) C63(0.5)
 H63A(0.5) H63B(0.5) H63C(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) V1(0.5)
 Cl2(0.5) O3(0.5) O2(0.5) O1(0.5) C21(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5)
 C25(0.5) H25(0.5) C26(0.5) C35(0.5) H35A(0.5) H35B(0.5) C6(0.5) C5(0.5)
 H5(0.5) C4(0.5) C3(0.5) H3(0.5) C2(0.5) C1(0.5) C27(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5) C17(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C7(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) C15(0.5) H15(0.5) C10(0.5) H10A(0.5) H10B(0.5)
 C14(0.5) H14A(0.5) H14B(0.5) C9(0.5) H9A(0.5) H9B(0.5) C13(0.5) H13(0.5)
 C12(0.5) H12A(0.5) H12B(0.5) C8(0.5) H8A(0.5) H8B(0.5) C11(0.5) H11(0.5)
 C50(0.5) H50(0.5) C44(0.5) H44A(0.5) H44B(0.5) C48(0.5) H48(0.5) C49(0.5)
 H49A(0.5) H49B(0.5) C47(0.5) H47A(0.5) H47B(0.5) C51(0.5) H51A(0.5) H51B(0.5)
 C46(0.5) H46(0.5) C43(0.5) H43A(0.5) H43B(0.5) C45(0.5) H45A(0.5) H45B(0.5)
 C42(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C19(0.5) H19A(0.5) H19B(0.5)
 H19C(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 H55C(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C20(0.5) H20A(0.5) H20B(0.5)
 H20C(0.5) C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C13(H13), C11(H11), C50(H50), C48(H48), C46(H46)
6.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C35(H35A,H35B), C16(H16A,H16B), C10(H10A,H10B), C14(H14A,
 H14B), C9(H9A,H9B), C12(H12A,H12B), C8(H8A,H8B), C44(H44A,H44B), C49(H49A,
 H49B), C47(H47A,H47B), C51(H51A,H51B), C43(H43A,H43B), C45(H45A,H45B)
6.c Aromatic/amide H refined with riding coordinates:
 C38(H38), C40(H40), C60(H60), C58(H58), C23(H23), C25(H25), C5(H5), C3(H3)
6.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C33(H33A,H33B,H33C), C32(H32A,H32B,
 H32C), C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C65(H65A,H65B,H65C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C),
 C54(H54A,H54B,H54C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C55(H55A,H55B,
 H55C), C53(H53A,H53B,H53C), C20(H20A,H20B,H20C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C68 C 0.525(3) 0.6576(8) 0.0750(19) 0.098(8) Uani 0.5 1 d . U P A -2
H68A H 0.442360 0.649852 0.038726 0.147 Uiso 0.5 1 calc R U P A -2
H68B H 0.568003 0.627086 0.099202 0.147 Uiso 0.5 1 calc R U P A -2
H68C H 0.579143 0.674979 0.016974 0.147 Uiso 0.5 1 calc R U P A -2
C67 C 0.4677(19) 0.7397(6) 0.164(2) 0.111(8) Uani 0.5 1 d . U P A -2
H67A H 0.495491 0.752111 0.086570 0.166 Uiso 0.5 1 calc R U P A -2
H67B H 0.507597 0.759273 0.227582 0.166 Uiso 0.5 1 calc R U P A -2
H67C H 0.374158 0.742266 0.170506 0.166 Uiso 0.5 1 calc R U P A -2
C33 C 1.000000 0.8493(4) 0.9384(10) 0.069(3) Uani 1 2 d S TU P . .
H33A H 0.917257 0.846665 0.979293 0.104 Uiso 0.5 1 calc R U P B -1
H33B H 1.013945 0.883396 0.913406 0.104 Uiso 0.5 1 calc R U P B -1
H33C H 1.068798 0.839220 0.992648 0.104 Uiso 0.5 1 calc R U P B -1
C32 C 1.000000 0.7648(4) 0.8825(14) 0.104(5) Uani 1 2 d S TU P . .
H32A H 0.918034 0.759588 0.923315 0.155 Uiso 0.5 1 calc R U P C -1
H32B H 1.070106 0.763026 0.940484 0.155 Uiso 0.5 1 calc R U P C -1
H32C H 1.011860 0.739271 0.821832 0.155 Uiso 0.5 1 calc R U P C -1
V2 V 1.0835(2) 0.63390(8) 0.5248(2) 0.0382(5) Uani 0.5 1 d . U P A -2
Cl1 Cl 1.1919(10) 0.5848(4) 0.4057(10) 0.056(2) Uani 0.5 1 d . . P A -2
O5 O 0.987(2) 0.6013(2) 0.6249(7) 0.032(3) Uani 0.5 1 d . U P A -2
O6 O 0.9817(15) 0.6702(2) 0.4354(7) 0.032(3) Uani 0.5 1 d . U P A -2
O4 O 1.1822(9) 0.6677(4) 0.5971(10) 0.053(3) Uani 0.5 1 d . U P A -2
C36 C 0.8635(12) 0.5840(4) 0.6502(10) 0.030(2) Uani 0.5 1 d . U P A -2
C37 C 0.8310(11) 0.5750(4) 0.7627(10) 0.031(2) Uani 0.5 1 d . U P A -2
C38 C 0.7016(12) 0.5575(4) 0.7792(11) 0.035(2) Uani 0.5 1 d . U P A -2
H38 H 0.674203 0.548220 0.856635 0.042 Uiso 0.5 1 calc R U P A -2
C39 C 0.6134(15) 0.5538(5) 0.6820(12) 0.040(2) Uani 0.5 1 d . U P A -2
C40 C 0.6620(14) 0.5657(4) 0.5679(11) 0.035(2) Uani 0.5 1 d . U P A -2
H40 H 0.604652 0.564630 0.502229 0.042 Uiso 0.5 1 calc R U P A -2
C41 C 0.7828(12) 0.5783(5) 0.5471(11) 0.035(2) Uani 0.5 1 d . U P A -2
C70 C 0.830(3) 0.5839(12) 0.421(3) 0.027(4) Uani 0.5 1 d . U P A -2
H70A H 0.791902 0.557642 0.370996 0.033 Uiso 0.5 1 calc R U P A -2
H70B H 0.924086 0.580043 0.419291 0.033 Uiso 0.5 1 calc R U P A -2
C61 C 0.7928(12) 0.6353(4) 0.3684(11) 0.032(2) Uani 0.5 1 d . U P A -2
C60 C 0.6806(12) 0.6389(4) 0.3024(12) 0.034(2) Uani 0.5 1 d . U P A -2
H60 H 0.626490 0.611047 0.294126 0.041 Uiso 0.5 1 calc R U P A -2
C59 C 0.6450(17) 0.6856(5) 0.2453(16) 0.045(3) Uani 0.5 1 d . U P A -2
C58 C 0.7297(13) 0.7228(4) 0.2577(12) 0.038(2) Uani 0.5 1 d . U P A -2
H58 H 0.708332 0.752794 0.219157 0.046 Uiso 0.5 1 calc R U P A -2
C57 C 0.8437(12) 0.7221(4) 0.3199(12) 0.034(2) Uani 0.5 1 d . U P A -2
C56 C 0.8715(12) 0.6757(4) 0.3744(11) 0.034(2) Uani 0.5 1 d . U P A -2
C52 C 0.4752(13) 0.5367(4) 0.7064(11) 0.047(3) Uani 0.5 1 d D U P A -2
C66 C 0.506(5) 0.6881(4) 0.1768(16) 0.065(3) Uani 0.5 1 d . U P A -2
C62 C 0.9364(14) 0.7661(5) 0.3264(14) 0.039(3) Uani 0.5 1 d . U P A -2
C64 C 0.9608(14) 0.7805(5) 0.4566(12) 0.050(4) Uani 0.5 1 d . U P A -2
H64A H 0.878631 0.785112 0.497407 0.075 Uiso 0.5 1 calc R U P A -2
H64B H 1.010043 0.811138 0.459377 0.075 Uiso 0.5 1 calc R U P A -2
H64C H 1.009320 0.754261 0.496156 0.075 Uiso 0.5 1 calc R U P A -2
C63 C 1.0658(14) 0.7501(6) 0.2638(17) 0.056(4) Uani 0.5 1 d . U P A -2
H63A H 1.097483 0.719719 0.300411 0.083 Uiso 0.5 1 calc R U P A -2
H63B H 1.129840 0.776171 0.273346 0.083 Uiso 0.5 1 calc R U P A -2
H63C H 1.050105 0.744466 0.178812 0.083 Uiso 0.5 1 calc R U P A -2
C65 C 0.8790(15) 0.8103(4) 0.2619(15) 0.051(3) Uani 0.5 1 d . U P A -2
H65A H 0.849817 0.800264 0.182586 0.077 Uiso 0.5 1 calc R U P A -2
H65B H 0.944276 0.836082 0.253980 0.077 Uiso 0.5 1 calc R U P A -2
H65C H 0.806193 0.823067 0.307577 0.077 Uiso 0.5 1 calc R U P A -2
V1 V 0.4323(2) 0.86632(8) 0.4785(2) 0.0422(6) Uani 0.5 1 d . U P D -1
Cl2 Cl 0.3199(11) 0.9149(4) 0.5904(11) 0.066(3) Uani 0.5 1 d . . P D -1
O3 O 0.5307(9) 0.8271(3) 0.5608(8) 0.047(3) Uani 0.5 1 d . U P D -1
O2 O 0.5260(11) 0.8994(3) 0.3742(8) 0.046(3) Uani 0.5 1 d . U P D -1
O1 O 0.3357(10) 0.8328(3) 0.4065(10) 0.052(3) Uani 0.5 1 d . U P D -1
C21 C 0.6411(14) 0.8240(4) 0.6254(13) 0.043(2) Uani 0.5 1 d . U P D -1
C22 C 0.6719(13) 0.7798(4) 0.6807(12) 0.039(2) Uani 0.5 1 d . U P D -1
C23 C 0.7893(13) 0.7769(4) 0.7459(12) 0.041(2) Uani 0.5 1 d . U P D -1
H23 H 0.809699 0.747225 0.786416 0.049 Uiso 0.5 1 calc R U P D -1
C24 C 0.877(3) 0.8174(7) 0.752(3) 0.044(3) Uani 0.5 1 d . U P D -1
C25 C 0.8369(14) 0.8602(5) 0.7018(13) 0.043(3) Uani 0.5 1 d . U P D -1
H25 H 0.889739 0.888345 0.712281 0.051 Uiso 0.5 1 calc R U P D -1
C26 C 0.7274(14) 0.8662(4) 0.6377(13) 0.041(2) Uani 0.5 1 d . U P D -1
C35 C 0.670(4) 0.9204(14) 0.600(4) 0.038(4) Uani 0.5 1 d . U P D -1
H35A H 0.706064 0.947242 0.649666 0.046 Uiso 0.5 1 calc R U P D -1
H35B H 0.575371 0.921434 0.602903 0.046 Uiso 0.5 1 calc R U P D -1
C6 C 0.7289(14) 0.9218(4) 0.4543(12) 0.037(2) Uani 0.5 1 d . U P D -1
C5 C 0.8608(14) 0.9394(4) 0.4326(13) 0.040(2) Uani 0.5 1 d . U P D -1
H5 H 0.918910 0.944156 0.496762 0.049 Uiso 0.5 1 calc R U P D -1
C4 C 0.8985(18) 0.9489(5) 0.3134(16) 0.047(3) Uani 0.5 1 d . U P D -1
C3 C 0.8130(13) 0.9419(4) 0.2294(13) 0.041(2) Uani 0.5 1 d . U P D -1
H3 H 0.842053 0.948269 0.150704 0.049 Uiso 0.5 1 calc R U P D -1
C2 C 0.6925(13) 0.9272(4) 0.2376(12) 0.038(2) Uani 0.5 1 d . U P D -1
C1 C 0.6466(15) 0.9148(4) 0.3607(13) 0.042(2) Uani 0.5 1 d . U P D -1
C27 C 0.5786(14) 0.7356(5) 0.6763(13) 0.044(3) Uani 0.5 1 d D U P D -1
C29 C 0.4558(14) 0.7475(5) 0.7400(16) 0.053(4) Uani 0.5 1 d . U P D -1
H29A H 0.473622 0.753109 0.824649 0.080 Uiso 0.5 1 calc R U P D -1
H29B H 0.395801 0.720018 0.731534 0.080 Uiso 0.5 1 calc R U P D -1
H29C H 0.417861 0.777273 0.705454 0.080 Uiso 0.5 1 calc R U P D -1
C30 C 0.6405(15) 0.6897(5) 0.7371(13) 0.048(3) Uani 0.5 1 d . U P D -1
H30A H 0.722567 0.682272 0.698598 0.073 Uiso 0.5 1 calc R U P D -1
H30B H 0.582846 0.661436 0.729068 0.073 Uiso 0.5 1 calc R U P D -1
H30C H 0.654862 0.696637 0.821676 0.073 Uiso 0.5 1 calc R U P D -1
C28 C 0.5500(14) 0.7196(5) 0.5481(12) 0.049(3) Uani 0.5 1 d D U P D -1
H28A H 0.508441 0.746679 0.505260 0.074 Uiso 0.5 1 calc R U P D -1
H28B H 0.492848 0.690976 0.549055 0.074 Uiso 0.5 1 calc R U P D -1
H28C H 0.630292 0.710912 0.507973 0.074 Uiso 0.5 1 calc R U P D -1
C17 C 1.0383(16) 0.9645(5) 0.2966(12) 0.067(4) Uani 0.5 1 d D U P D -1
C31 C 1.000000 0.8144(3) 0.8243(9) 0.047(2) Uani 1 2 d S TU P . .
C34 C 1.117(3) 0.8340(9) 0.755(3) 0.072(7) Uani 0.5 1 d . U P D -1
H34A H 1.090599 0.861810 0.704697 0.109 Uiso 0.5 1 calc R U P D -1
H34B H 1.151754 0.807816 0.704033 0.109 Uiso 0.5 1 calc R U P D -1
H34C H 1.183148 0.844921 0.810771 0.109 Uiso 0.5 1 calc R U P D -1
C7 C 0.6005(14) 0.9206(4) 0.1326(13) 0.041(2) Uani 0.5 1 d . U P D -1
C16 C 0.5341(14) 0.8758(5) -0.1066(13) 0.050(3) Uani 0.5 1 d . U P D -1
H16A H 0.471891 0.873494 -0.172945 0.060 Uiso 0.5 1 calc R U P D -1
H16B H 0.605503 0.852736 -0.122769 0.060 Uiso 0.5 1 calc R U P D -1
C15 C 0.5873(14) 0.9304(5) -0.0964(14) 0.047(3) Uani 0.5 1 d . U P D -1
H15 H 0.635773 0.940133 -0.169503 0.057 Uiso 0.5 1 calc R U P D -1
C10 C 0.6719(15) 0.9338(5) 0.0156(13) 0.045(3) Uani 0.5 1 d . U P D -1
H10A H 0.705748 0.967724 0.022267 0.054 Uiso 0.5 1 calc R U P D -1
H10B H 0.745938 0.911362 0.006205 0.054 Uiso 0.5 1 calc R U P D -1
C14 C 0.4645(12) 0.9614(4) -0.0812(12) 0.044(3) Uani 0.5 1 d . U P D -1
H14A H 0.487961 0.996729 -0.079828 0.053 Uiso 0.5 1 calc R U P D -1
H14B H 0.407770 0.955968 -0.150672 0.053 Uiso 0.5 1 calc R U P D -1
C9 C 0.482(2) 0.9537(3) 0.1412(10) 0.038(3) Uani 0.5 1 d . U P D -1
H9A H 0.509942 0.988316 0.149061 0.046 Uiso 0.5 1 calc R U P D -1
H9B H 0.433282 0.944938 0.213847 0.046 Uiso 0.5 1 calc R U P D -1
C13 C 0.3920(18) 0.9491(5) 0.0313(15) 0.049(3) Uani 0.5 1 d . U P D -1
H13 H 0.316732 0.971562 0.040452 0.059 Uiso 0.5 1 calc R U P D -1
C12 C 0.3482(14) 0.8972(4) 0.0273(14) 0.047(3) Uani 0.5 1 d . U P D -1
H12A H 0.289547 0.892541 -0.041058 0.056 Uiso 0.5 1 calc R U P D -1
H12B H 0.300603 0.889310 0.101151 0.056 Uiso 0.5 1 calc R U P D -1
C8 C 0.5585(15) 0.8684(5) 0.1196(16) 0.049(3) Uani 0.5 1 d . U P D -1
H8A H 0.515574 0.857714 0.193789 0.059 Uiso 0.5 1 calc R U P D -1
H8B H 0.634744 0.847278 0.107502 0.059 Uiso 0.5 1 calc R U P D -1
C11 C 0.4666(13) 0.8618(4) 0.0147(12) 0.044(3) Uani 0.5 1 d . U P D -1
H11 H 0.436361 0.826922 0.011414 0.053 Uiso 0.5 1 calc R U P D -1
C50 C 0.9424(14) 0.5705(6) 1.0959(13) 0.049(3) Uani 0.5 1 d . U P A -2
H50 H 0.894398 0.561010 1.169547 0.059 Uiso 0.5 1 calc R U P A -2
C44 C 1.0325(12) 0.5436(5) 0.8574(11) 0.048(3) Uani 0.5 1 d . U P A -2
H44A H 1.001675 0.509238 0.853723 0.057 Uiso 0.5 1 calc R U P A -2
H44B H 1.079323 0.551086 0.782855 0.057 Uiso 0.5 1 calc R U P A -2
C48 C 1.1219(19) 0.5508(7) 0.9665(16) 0.049(3) Uani 0.5 1 d . U P A -2
H48 H 1.199000 0.529326 0.956011 0.058 Uiso 0.5 1 calc R U P A -2
C49 C 1.0491(14) 0.5338(6) 1.0799(13) 0.053(3) Uani 0.5 1 d . U P A -2
H49A H 1.014228 0.500246 1.069170 0.063 Uiso 0.5 1 calc R U P A -2
H49B H 1.106783 0.533922 1.149911 0.063 Uiso 0.5 1 calc R U P A -2
C47 C 1.1686(15) 0.6064(5) 0.9789(15) 0.053(3) Uani 0.5 1 d . U P A -2
H47A H 1.230219 0.609427 1.045652 0.064 Uiso 0.5 1 calc R U P A -2
H47B H 1.212073 0.617032 0.904858 0.064 Uiso 0.5 1 calc R U P A -2
C51 C 0.975(2) 0.6230(5) 1.1065(13) 0.056(4) Uani 0.5 1 d . U P A -2
H51A H 1.023577 0.628788 1.181241 0.067 Uiso 0.5 1 calc R U P A -2
H51B H 0.896284 0.643093 1.108714 0.067 Uiso 0.5 1 calc R U P A -2
C46 C 1.0560(15) 0.6375(5) 1.0013(12) 0.052(3) Uani 0.5 1 d . U P A -2
H46 H 1.084693 0.672367 1.011485 0.062 Uiso 0.5 1 calc R U P A -2
C43 C 0.9647(11) 0.6341(3) 0.8882(11) 0.033(3) Uani 0.5 1 d . U P A -2
H43A H 0.890440 0.656362 0.898601 0.040 Uiso 0.5 1 calc R U P A -2
H43B H 1.012071 0.644468 0.816010 0.040 Uiso 0.5 1 calc R U P A -2
C45 C 0.8494(17) 0.5647(6) 0.9897(14) 0.044(3) Uani 0.5 1 d . U P A -2
H45A H 0.820613 0.530107 0.984053 0.052 Uiso 0.5 1 calc R U P A -2
H45B H 0.773003 0.585675 1.002408 0.052 Uiso 0.5 1 calc R U P A -2
C42 C 0.9167(13) 0.5798(4) 0.8730(12) 0.037(2) Uani 0.5 1 d . U P A -2
C54 C 0.5284(17) 0.4848(5) 0.730(2) 0.083(6) Uani 0.5 1 d D U P A -2
H54A H 0.568142 0.472044 0.657028 0.125 Uiso 0.5 1 calc R U P A -2
H54B H 0.458254 0.462958 0.754043 0.125 Uiso 0.5 1 calc R U P A -2
H54C H 0.592666 0.486232 0.793458 0.125 Uiso 0.5 1 calc R U P A -2
C19 C 1.1242(18) 0.9242(7) 0.3176(18) 0.091(6) Uani 0.5 1 d D U P D -1
H19A H 1.149633 0.923913 0.401651 0.136 Uiso 0.5 1 calc R U P D -1
H19B H 1.200599 0.927967 0.267582 0.136 Uiso 0.5 1 calc R U P D -1
H19C H 1.081170 0.893202 0.298011 0.136 Uiso 0.5 1 calc R U P D -1
C18 C 1.0572(18) 0.9815(7) 0.1746(15) 0.104(6) Uani 0.5 1 d D U P D -1
H18A H 0.995512 0.965198 0.121971 0.156 Uiso 0.5 1 calc R U P D -1
H18B H 1.144600 0.973641 0.148832 0.156 Uiso 0.5 1 calc R U P D -1
H18C H 1.044226 1.017219 0.171013 0.156 Uiso 0.5 1 calc R U P D -1
C55 C 0.3797(19) 0.5514(8) 0.608(2) 0.086(6) Uani 0.5 1 d D U P A -2
H55A H 0.404180 0.583323 0.574799 0.128 Uiso 0.5 1 calc R U P A -2
H55B H 0.293218 0.553575 0.641917 0.128 Uiso 0.5 1 calc R U P A -2
H55C H 0.380725 0.526463 0.544970 0.128 Uiso 0.5 1 calc R U P A -2
C53 C 0.416(2) 0.5652(8) 0.813(2) 0.109(7) Uani 0.5 1 d D U P A -2
H53A H 0.463804 0.557082 0.886039 0.164 Uiso 0.5 1 calc R U P A -2
H53B H 0.326310 0.555748 0.822837 0.164 Uiso 0.5 1 calc R U P A -2
H53C H 0.422053 0.600626 0.798311 0.164 Uiso 0.5 1 calc R U P A -2
C20 C 1.075(2) 1.0051(8) 0.376(2) 0.141(8) Uani 0.5 1 d D U P D -1
H20A H 1.009443 1.030980 0.371543 0.212 Uiso 0.5 1 calc R U P D -1
H20B H 1.157642 1.018401 0.350571 0.212 Uiso 0.5 1 calc R U P D -1
H20C H 1.081052 0.992918 0.457557 0.212 Uiso 0.5 1 calc R U P D -1
C69 C 0.400(2) 0.6693(8) 0.253(2) 0.080(5) Uani 0.5 1 d . U P A -2
H69A H 0.317652 0.679513 0.219068 0.121 Uiso 0.5 1 calc R U P A -2
H69B H 0.408882 0.682546 0.333429 0.121 Uiso 0.5 1 calc R U P A -2
H69C H 0.404000 0.633251 0.255648 0.121 Uiso 0.5 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
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C66 1.43(2) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C66 1.47(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C31 1.594(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 C31 1.498(14) . ?
V2 Cl1 2.202(10) . ?
V2 O5 1.753(16) . ?
V2 O6 1.764(11) . ?
V2 O4 1.600(11) . ?
O5 C36 1.40(3) . ?
O6 C56 1.346(19) . ?
C36 C37 1.331(16) . ?
C36 C41 1.439(16) . ?
C37 C38 1.443(16) . ?
C37 C42 1.533(16) . ?
C38 H38 0.9500 . ?
C38 C39 1.430(19) . ?
C39 C40 1.416(17) . ?
C39 C52 1.538(19) . ?
C40 H40 0.9500 . ?
C40 C41 1.325(19) . ?
C41 C70 1.51(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C61 1.57(3) . ?
C61 C60 1.388(17) . ?
C61 C56 1.371(16) . ?
C60 H60 0.9500 . ?
C60 C59 1.469(16) . ?
C59 C58 1.35(2) . ?
C59 C66 1.64(4) . ?
C58 H58 0.9500 . ?
C58 C57 1.379(18) . ?
C57 C56 1.434(14) . ?
C57 C62 1.539(18) . ?
C52 C54 1.541(12) . ?
C52 C55 1.540(14) . ?
C52 C53 1.553(14) . ?
C66 C69 1.49(5) . ?
C62 C64 1.534(18) . ?
C62 C63 1.583(17) . ?
C62 C65 1.525(19) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
V1 Cl2 2.167(11) . ?
V1 O3 1.744(9) . ?
V1 O2 1.771(10) . ?
V1 O1 1.581(10) . ?
O3 C21 1.364(17) . ?
O2 C1 1.334(19) . ?
C21 C22 1.389(17) . ?
C21 C26 1.465(18) . ?
C22 C23 1.429(19) . ?
C22 C27 1.547(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.44(3) . ?
C24 C25 1.36(2) . ?
C24 C31 1.51(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.36(2) . ?
C26 C35 1.65(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C6 1.75(4) . ?
C6 C5 1.477(19) . ?
C6 C1 1.370(19) . ?
C5 H5 0.9500 . ?
C5 C4 1.42(2) . ?
C4 C3 1.31(2) . ?
C4 C17 1.53(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.322(18) . ?
C2 C1 1.500(19) . ?
C2 C7 1.531(19) . ?
C27 C29 1.502(18) . ?
C27 C30 1.562(18) . ?
C27 C28 1.534(12) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C17 C19 1.436(15) . ?
C17 C18 1.459(15) . ?
C17 C20 1.464(15) . ?
C31 C34 1.55(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C7 C10 1.55(2) . ?
C7 C9 1.53(2) . ?
C7 C8 1.493(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.589(18) . ?
C16 C11 1.58(2) . ?
C15 H15 1.0000 . ?
C15 C10 1.54(2) . ?
C15 C14 1.544(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.51(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C13 1.56(2) . ?
C13 H13 1.0000 . ?
C13 C12 1.482(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.572(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C11 1.530(19) . ?
C11 H11 1.0000 . ?
C50 H50 1.0000 . ?
C50 C49 1.504(18) . ?
C50 C51 1.475(19) . ?
C50 C45 1.54(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C48 1.55(2) . ?
C44 C42 1.567(17) . ?
C48 H48 1.0000 . ?
C48 C49 1.55(2) . ?
C48 C47 1.60(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C46 1.47(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C46 1.50(2) . ?
C46 H46 1.0000 . ?
C46 C43 1.590(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.568(14) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C42 1.54(2) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
O5 V2 Cl1 112.2(4) . . ?
O5 V2 O6 107.5(8) . . ?
O6 V2 Cl1 107.6(4) . . ?
O4 V2 Cl1 109.0(5) . . ?
O4 V2 O5 109.6(6) . . ?
O4 V2 O6 110.8(5) . . ?
C36 O5 V2 146.1(11) . . ?
C56 O6 V2 149.9(8) . . ?
O5 C36 C41 114.3(10) . . ?
C37 C36 O5 119.2(11) . . ?
C37 C36 C41 126.5(12) . . ?
C36 C37 C38 114.8(11) . . ?
C36 C37 C42 127.1(11) . . ?
C38 C37 C42 118.0(10) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 C37 121.8(11) . . ?
C39 C38 H38 119.1 . . ?
C38 C39 C52 119.2(11) . . ?
C40 C39 C38 116.3(12) . . ?
C40 C39 C52 124.5(12) . . ?
C39 C40 H40 118.0 . . ?
C41 C40 C39 124.0(12) . . ?
C41 C40 H40 118.0 . . ?
C36 C41 C70 123.7(16) . . ?
C40 C41 C36 116.3(11) . . ?
C40 C41 C70 120.0(17) . . ?
C41 C70 H70A 109.3 . . ?
C41 C70 H70B 109.3 . . ?
C41 C70 C61 111(2) . . ?
H70A C70 H70B 108.0 . . ?
C61 C70 H70A 109.3 . . ?
C61 C70 H70B 109.3 . . ?
C60 C61 C70 118.1(15) . . ?
C56 C61 C70 123.2(16) . . ?
C56 C61 C60 118.3(10) . . ?
C61 C60 H60 119.8 . . ?
C61 C60 C59 120.5(11) . . ?
C59 C60 H60 119.8 . . ?
C60 C59 C66 117.6(13) . . ?
C58 C59 C60 115.9(13) . . ?
C58 C59 C66 126.5(13) . . ?
C59 C58 H58 116.3 . . ?
C59 C58 C57 127.4(11) . . ?
C57 C58 H58 116.3 . . ?
C58 C57 C56 113.7(11) . . ?
C58 C57 C62 123.8(11) . . ?
C56 C57 C62 122.5(12) . . ?
O6 C56 C61 116.7(9) . . ?
O6 C56 C57 119.1(11) . . ?
C61 C56 C57 124.2(12) . . ?
C39 C52 C54 88.3(10) . . ?
C39 C52 C55 113.6(11) . . ?
C39 C52 C53 111.0(13) . . ?
C54 C52 C53 117.8(15) . . ?
C55 C52 C54 126.3(15) . . ?
C55 C52 C53 99.8(16) . . ?
C68 C66 C67 121.2(17) . . ?
C68 C66 C59 103(3) . . ?
C68 C66 C69 111(2) . . ?
C67 C66 C59 109(2) . . ?
C67 C66 C69 100(3) . . ?
C69 C66 C59 111.9(14) . . ?
C57 C62 C63 107.5(11) . . ?
C64 C62 C57 110.3(12) . . ?
C64 C62 C63 110.6(12) . . ?
C65 C62 C57 110.1(12) . . ?
C65 C62 C64 108.5(12) . . ?
C65 C62 C63 109.9(12) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O3 V1 Cl2 112.5(5) . . ?
O3 V1 O2 109.7(5) . . ?
O2 V1 Cl2 111.8(4) . . ?
O1 V1 Cl2 107.6(5) . . ?
O1 V1 O3 107.0(4) . . ?
O1 V1 O2 107.9(5) . . ?
C21 O3 V1 144.8(8) . . ?
C1 O2 V1 138.9(9) . . ?
O3 C21 C22 119.2(12) . . ?
O3 C21 C26 121.3(11) . . ?
C22 C21 C26 119.5(13) . . ?
C21 C22 C23 118.4(12) . . ?
C21 C22 C27 120.7(12) . . ?
C23 C22 C27 120.8(11) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.1(14) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C31 121.7(16) . . ?
C25 C24 C23 116(2) . . ?
C25 C24 C31 122.0(17) . . ?
C24 C25 H25 117.2 . . ?
C26 C25 C24 125.7(16) . . ?
C26 C25 H25 117.2 . . ?
C21 C26 C35 117.1(18) . . ?
C25 C26 C21 118.2(12) . . ?
C25 C26 C35 123.2(18) . . ?
C26 C35 H35A 112.2 . . ?
C26 C35 H35B 112.2 . . ?
C26 C35 C6 98(2) . . ?
H35A C35 H35B 109.8 . . ?
C6 C35 H35A 112.2 . . ?
C6 C35 H35B 112.2 . . ?
C5 C6 C35 119.2(17) . . ?
C1 C6 C35 119.8(18) . . ?
C1 C6 C5 120.1(12) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 C6 118.2(13) . . ?
C4 C5 H5 120.9 . . ?
C5 C4 C17 115.5(15) . . ?
C3 C4 C5 117.6(16) . . ?
C3 C4 C17 126.8(16) . . ?
C4 C3 H3 115.1 . . ?
C4 C3 C2 129.8(15) . . ?
C2 C3 H3 115.1 . . ?
C3 C2 C1 115.8(12) . . ?
C3 C2 C7 125.2(12) . . ?
C1 C2 C7 119.0(12) . . ?
O2 C1 C6 123.1(13) . . ?
O2 C1 C2 118.4(12) . . ?
C6 C1 C2 118.4(12) . . ?
C22 C27 C30 110.3(12) . . ?
C29 C27 C22 110.7(11) . . ?
C29 C27 C30 108.4(12) . . ?
C29 C27 C28 110.0(13) . . ?
C28 C27 C22 111.9(11) . . ?
C28 C27 C30 105.3(11) . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19 C17 C4 111.3(13) . . ?
C19 C17 C18 108.2(11) . . ?
C19 C17 C20 108.2(11) . . ?
C18 C17 C4 109.4(13) . . ?
C18 C17 C20 107.2(11) . . ?
C20 C17 C4 112.3(17) . . ?
C32 C31 C33 100.7(10) . . ?
C32 C31 C24 106.3(10) . . ?
C32 C31 C34 122.1(12) . . ?
C24 C31 C33 113.4(10) . . ?
C24 C31 C34 112.1(10) . . ?
C34 C31 C33 101.6(12) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C7 C10 109.0(12) . . ?
C2 C7 C9 112.9(11) . . ?
C9 C7 C10 107.8(11) . . ?
C8 C7 C2 111.7(11) . . ?
C8 C7 C10 106.1(12) . . ?
C8 C7 C9 109.1(13) . . ?
H16A C16 H16B 108.4 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C11 C16 H16A 110.0 . . ?
C11 C16 H16B 110.0 . . ?
C11 C16 C15 108.6(11) . . ?
C16 C15 H15 111.4 . . ?
C10 C15 C16 108.4(12) . . ?
C10 C15 H15 111.4 . . ?
C10 C15 C14 110.6(12) . . ?
C14 C15 C16 103.3(11) . . ?
C14 C15 H15 111.4 . . ?
C7 C10 H10A 108.8 . . ?
C7 C10 H10B 108.8 . . ?
C15 C10 C7 113.7(12) . . ?
C15 C10 H10A 108.8 . . ?
C15 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 C15 112.7(11) . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C7 C9 H9A 109.0 . . ?
C7 C9 H9B 109.0 . . ?
C7 C9 C13 113.0(10) . . ?
H9A C9 H9B 107.8 . . ?
C13 C9 H9A 109.0 . . ?
C13 C9 H9B 109.0 . . ?
C14 C13 C9 110.1(14) . . ?
C14 C13 H13 110.0 . . ?
C9 C13 H13 110.0 . . ?
C12 C13 C14 109.9(13) . . ?
C12 C13 C9 106.6(11) . . ?
C12 C13 H13 110.0 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
C13 C12 C11 110.1(12) . . ?
H12A C12 H12B 108.2 . . ?
C11 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C7 C8 C11 111.8(12) . . ?
H8A C8 H8B 107.9 . . ?
C11 C8 H8A 109.3 . . ?
C11 C8 H8B 109.3 . . ?
C16 C11 H11 109.7 . . ?
C12 C11 C16 106.3(10) . . ?
C12 C11 H11 109.7 . . ?
C8 C11 C16 110.9(11) . . ?
C8 C11 C12 110.5(11) . . ?
C8 C11 H11 109.7 . . ?
C49 C50 H50 107.4 . . ?
C49 C50 C45 107.8(12) . . ?
C51 C50 H50 107.4 . . ?
C51 C50 C49 118.5(14) . . ?
C51 C50 C45 107.9(13) . . ?
C45 C50 H50 107.4 . . ?
H44A C44 H44B 108.5 . . ?
C48 C44 H44A 110.3 . . ?
C48 C44 H44B 110.3 . . ?
C48 C44 C42 107.3(11) . . ?
C42 C44 H44A 110.3 . . ?
C42 C44 H44B 110.3 . . ?
C44 C48 H48 108.5 . . ?
C44 C48 C49 108.5(13) . . ?
C44 C48 C47 111.8(14) . . ?
C49 C48 H48 108.5 . . ?
C49 C48 C47 111.0(13) . . ?
C47 C48 H48 108.5 . . ?
C50 C49 C48 105.3(12) . . ?
C50 C49 H49A 110.7 . . ?
C50 C49 H49B 110.7 . . ?
C48 C49 H49A 110.7 . . ?
C48 C49 H49B 110.7 . . ?
H49A C49 H49B 108.8 . . ?
C48 C47 H47A 110.0 . . ?
C48 C47 H47B 110.0 . . ?
H47A C47 H47B 108.4 . . ?
C46 C47 C48 108.4(13) . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
C50 C51 C46 108.7(12) . . ?
H51A C51 H51B 108.3 . . ?
C46 C51 H51A 109.9 . . ?
C46 C51 H51B 109.9 . . ?
C47 C46 C51 115.5(14) . . ?
C47 C46 H46 109.0 . . ?
C47 C46 C43 108.0(10) . . ?
C51 C46 H46 109.0 . . ?
C51 C46 C43 106.1(12) . . ?
C43 C46 H46 109.0 . . ?
C46 C43 H43A 109.8 . . ?
C46 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C42 C43 C46 109.5(10) . . ?
C42 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C50 C45 H45A 109.6 . . ?
C50 C45 H45B 109.6 . . ?
H45A C45 H45B 108.1 . . ?
C42 C45 C50 110.1(13) . . ?
C42 C45 H45A 109.6 . . ?
C42 C45 H45B 109.6 . . ?
C37 C42 C44 107.9(10) . . ?
C37 C42 C43 110.7(10) . . ?
C37 C42 C45 113.5(11) . . ?
C44 C42 C43 110.8(10) . . ?
C45 C42 C44 106.2(11) . . ?
C45 C42 C43 107.6(11) . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?
C52 C55 H55A 109.5 . . ?
C52 C55 H55B 109.5 . . ?
C52 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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 O5 C36 C37 -155.7(10) . . . . ?
V2 O5 C36 C41 23.7(19) . . . . ?
V2 O6 C56 C61 -4(2) . . . . ?
V2 O6 C56 C57 176.4(12) . . . . ?
Cl1 V2 O5 C36 -98.6(14) . . . . ?
Cl1 V2 O6 C56 82.0(18) . . . . ?
O5 V2 O6 C56 -39.1(18) . . . . ?
O5 C36 C37 C38 179.8(9) . . . . ?
O5 C36 C37 C42 -2.3(18) . . . . ?
O5 C36 C41 C40 -174.9(10) . . . . ?
O5 C36 C41 C70 7(2) . . . . ?
O6 V2 O5 C36 19.5(14) . . . . ?
O4 V2 O5 C36 140.0(13) . . . . ?
O4 V2 O6 C56 -158.9(17) . . . . ?
C36 C37 C38 C39 -4.4(17) . . . . ?
C36 C37 C42 C44 -60.6(15) . . . . ?
C36 C37 C42 C43 60.8(16) . . . . ?
C36 C37 C42 C45 -178.0(12) . . . . ?
C36 C41 C70 C61 -101(2) . . . . ?
C37 C36 C41 C40 4.4(18) . . . . ?
C37 C36 C41 C70 -173.2(19) . . . . ?
C37 C38 C39 C40 3.3(19) . . . . ?
C37 C38 C39 C52 -177.6(11) . . . . ?
C38 C37 C42 C44 117.2(12) . . . . ?
C38 C37 C42 C43 -121.3(12) . . . . ?
C38 C37 C42 C45 -0.2(15) . . . . ?
C38 C39 C40 C41 2(2) . . . . ?
C38 C39 C52 C54 -71.2(15) . . . . ?
C38 C39 C52 C55 159.6(16) . . . . ?
C38 C39 C52 C53 48.1(19) . . . . ?
C39 C40 C41 C36 -5.7(19) . . . . ?
C39 C40 C41 C70 172.0(19) . . . . ?
C40 C39 C52 C54 107.8(16) . . . . ?
C40 C39 C52 C55 -21(2) . . . . ?
C40 C39 C52 C53 -132.9(17) . . . . ?
C40 C41 C70 C61 81(2) . . . . ?
C41 C36 C37 C38 0.5(17) . . . . ?
C41 C36 C37 C42 178.4(11) . . . . ?
C41 C70 C61 C60 -94(2) . . . . ?
C41 C70 C61 C56 92(2) . . . . ?
C70 C61 C60 C59 -176.5(18) . . . . ?
C70 C61 C56 O6 -4(2) . . . . ?
C70 C61 C56 C57 175.6(18) . . . . ?
C61 C60 C59 C58 2(2) . . . . ?
C61 C60 C59 C66 -175.7(17) . . . . ?
C60 C61 C56 O6 -177.6(12) . . . . ?
C60 C61 C56 C57 2(2) . . . . ?
C60 C59 C58 C57 -2(3) . . . . ?
C60 C59 C66 C68 -70(2) . . . . ?
C60 C59 C66 C67 160(2) . . . . ?
C60 C59 C66 C69 50(2) . . . . ?
C59 C58 C57 C56 1(2) . . . . ?
C59 C58 C57 C62 178.3(16) . . . . ?
C58 C59 C66 C68 112(2) . . . . ?
C58 C59 C66 C67 -18(4) . . . . ?
C58 C59 C66 C69 -128(2) . . . . ?
C58 C57 C56 O6 178.6(11) . . . . ?
C58 C57 C56 C61 -1.1(19) . . . . ?
C58 C57 C62 C64 123.5(14) . . . . ?
C58 C57 C62 C63 -115.9(14) . . . . ?
C58 C57 C62 C65 3.7(19) . . . . ?
C56 C61 C60 C59 -3(2) . . . . ?
C56 C57 C62 C64 -59.4(17) . . . . ?
C56 C57 C62 C63 61.2(17) . . . . ?
C56 C57 C62 C65 -179.1(12) . . . . ?
C52 C39 C40 C41 -176.9(12) . . . . ?
C66 C59 C58 C57 176.4(18) . . . . ?
C62 C57 C56 O6 1.1(19) . . . . ?
C62 C57 C56 C61 -178.5(13) . . . . ?
V1 O3 C21 C22 176.5(10) . . . . ?
V1 O3 C21 C26 -3(2) . . . . ?
V1 O2 C1 C6 -24(2) . . . . ?
V1 O2 C1 C2 159.3(9) . . . . ?
Cl2 V1 O3 C21 -76.3(16) . . . . ?
Cl2 V1 O2 C1 99.9(13) . . . . ?
O3 V1 O2 C1 -25.6(13) . . . . ?
O3 C21 C22 C23 178.7(11) . . . . ?
O3 C21 C22 C27 -4(2) . . . . ?
O3 C21 C26 C25 -178.9(12) . . . . ?
O3 C21 C26 C35 15(2) . . . . ?
O2 V1 O3 C21 48.9(16) . . . . ?
O1 V1 O3 C21 165.7(15) . . . . ?
O1 V1 O2 C1 -141.9(12) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C21 C22 C27 C29 -64.1(17) . . . . ?
C21 C22 C27 C30 175.9(12) . . . . ?
C21 C22 C27 C28 59.0(17) . . . . ?
C21 C26 C35 C6 -95(2) . . . . ?
C22 C21 C26 C25 1(2) . . . . ?
C22 C21 C26 C35 -165.0(19) . . . . ?
C22 C23 C24 C25 6(3) . . . . ?
C22 C23 C24 C31 178.3(16) . . . . ?
C23 C22 C27 C29 113.3(14) . . . . ?
C23 C22 C27 C30 -6.7(17) . . . . ?
C23 C22 C27 C28 -123.6(14) . . . . ?
C23 C24 C25 C26 -6(3) . . . . ?
C23 C24 C31 C33 -112(2) . . . . ?
C23 C24 C31 C32 -2(3) . . . . ?
C23 C24 C31 C34 134(2) . . . . ?
C24 C25 C26 C21 3(3) . . . . ?
C24 C25 C26 C35 168(2) . . . . ?
C25 C24 C31 C33 60(3) . . . . ?
C25 C24 C31 C32 170(2) . . . . ?
C25 C24 C31 C34 -54(3) . . . . ?
C25 C26 C35 C6 99(2) . . . . ?
C26 C21 C22 C23 -1.5(19) . . . . ?
C26 C21 C22 C27 176.0(12) . . . . ?
C26 C35 C6 C5 -85(2) . . . . ?
C26 C35 C6 C1 105.7(19) . . . . ?
C35 C6 C5 C4 -168.4(17) . . . . ?
C35 C6 C1 O2 -11(2) . . . . ?
C35 C6 C1 C2 166.5(16) . . . . ?
C6 C5 C4 C3 0.5(18) . . . . ?
C6 C5 C4 C17 -177.0(10) . . . . ?
C5 C6 C1 O2 -179.3(10) . . . . ?
C5 C6 C1 C2 -2.2(16) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C5 C4 C17 C19 70.6(15) . . . . ?
C5 C4 C17 C18 -169.9(12) . . . . ?
C5 C4 C17 C20 -51.0(15) . . . . ?
C4 C3 C2 C1 -2.5(19) . . . . ?
C4 C3 C2 C7 179.3(13) . . . . ?
C3 C4 C17 C19 -106.6(16) . . . . ?
C3 C4 C17 C18 12.9(19) . . . . ?
C3 C4 C17 C20 131.8(16) . . . . ?
C3 C2 C1 O2 -179.6(10) . . . . ?
C3 C2 C1 C6 3.2(16) . . . . ?
C3 C2 C7 C10 0.3(15) . . . . ?
C3 C2 C7 C9 -119.5(13) . . . . ?
C3 C2 C7 C8 117.2(14) . . . . ?
C2 C7 C10 C15 -178.0(11) . . . . ?
C2 C7 C9 C13 177.0(11) . . . . ?
C2 C7 C8 C11 180.0(11) . . . . ?
C1 C6 C5 C4 0.4(16) . . . . ?
C1 C2 C7 C10 -177.8(10) . . . . ?
C1 C2 C7 C9 62.5(14) . . . . ?
C1 C2 C7 C8 -60.9(16) . . . . ?
C27 C22 C23 C24 -179.7(18) . . . . ?
C17 C4 C3 C2 177.9(12) . . . . ?
C31 C24 C25 C26 -178.8(17) . . . . ?
C7 C2 C1 O2 -1.4(16) . . . . ?
C7 C2 C1 C6 -178.6(10) . . . . ?
C7 C9 C13 C14 -57.8(14) . . . . ?
C7 C9 C13 C12 61.4(17) . . . . ?
C7 C8 C11 C16 62.0(15) . . . . ?
C7 C8 C11 C12 -55.6(17) . . . . ?
C16 C15 C10 C7 -58.8(15) . . . . ?
C16 C15 C14 C13 62.8(15) . . . . ?
C15 C16 C11 C12 64.3(13) . . . . ?
C15 C16 C11 C8 -55.8(12) . . . . ?
C15 C14 C13 C9 54.6(14) . . . . ?
C15 C14 C13 C12 -62.6(16) . . . . ?
C10 C7 C9 C13 56.6(15) . . . . ?
C10 C7 C8 C11 -61.4(16) . . . . ?
C10 C15 C14 C13 -53.0(15) . . . . ?
C14 C15 C10 C7 53.7(15) . . . . ?
C14 C13 C12 C11 59.4(17) . . . . ?
C9 C7 C10 C15 -55.1(14) . . . . ?
C9 C7 C8 C11 54.5(16) . . . . ?
C9 C13 C12 C11 -59.9(17) . . . . ?
C13 C12 C11 C16 -61.0(15) . . . . ?
C13 C12 C11 C8 59.3(17) . . . . ?
C8 C7 C10 C15 61.7(15) . . . . ?
C8 C7 C9 C13 -58.2(16) . . . . ?
C11 C16 C15 C10 53.5(14) . . . . ?
C11 C16 C15 C14 -63.9(13) . . . . ?
C50 C51 C46 C47 -52.3(17) . . . . ?
C50 C51 C46 C43 67.3(15) . . . . ?
C50 C45 C42 C37 179.8(11) . . . . ?
C50 C45 C42 C44 61.5(14) . . . . ?
C50 C45 C42 C43 -57.3(15) . . . . ?
C44 C48 C49 C50 -67.4(15) . . . . ?
C44 C48 C47 C46 63.7(18) . . . . ?
C48 C44 C42 C37 177.2(12) . . . . ?
C48 C44 C42 C43 55.9(15) . . . . ?
C48 C44 C42 C45 -60.8(14) . . . . ?
C48 C47 C46 C51 55.3(16) . . . . ?
C48 C47 C46 C43 -63.3(16) . . . . ?
C49 C50 C51 C46 54.1(18) . . . . ?
C49 C50 C45 C42 -65.7(16) . . . . ?
C49 C48 C47 C46 -57.6(17) . . . . ?
C47 C48 C49 C50 55.8(15) . . . . ?
C47 C46 C43 C42 63.0(15) . . . . ?
C51 C50 C49 C48 -57.0(17) . . . . ?
C51 C50 C45 C42 63.4(16) . . . . ?
C51 C46 C43 C42 -61.5(13) . . . . ?
C46 C43 C42 C37 -178.6(10) . . . . ?
C46 C43 C42 C44 -58.9(13) . . . . ?
C46 C43 C42 C45 56.8(13) . . . . ?
C45 C50 C49 C48 65.8(14) . . . . ?
C45 C50 C51 C46 -68.6(17) . . . . ?
C42 C37 C38 C39 177.5(11) . . . . ?
C42 C44 C48 C49 65.4(16) . . . . ?
C42 C44 C48 C47 -57.3(17) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.111
_oxdiff_exptl_absorpt_empirical_full_min 0.597
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50787
2 0.49213

####################################################################### 
# 
# 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_kn02214_a
_database_code_depnum_ccdc_archive 'CCDC 2210598'
_audit_update_record             
;
2022-10-01 deposited with the CCDC.	2023-01-05 downloaded from the CCDC.
;
_audit_creation_date             2022-10-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
koichi.nagata.d3@tohoku.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H57 O4 V'
_chemical_formula_sum            'C39 H57 O4 V'
_chemical_formula_weight         640.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         VOCH
_chemical_oxdiff_usercomment     'VOOtBuBL, RT, GB'
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3936(3)
_cell_length_b                   13.2903(3)
_cell_length_c                   13.4060(3)
_cell_angle_alpha                75.111(2)
_cell_angle_beta                 69.895(2)
_cell_angle_gamma                75.358(2)
_cell_volume                     1811.79(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      73.2560
_cell_measurement_theta_min      3.5200
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             692
_exptl_crystal_preparation       'sensitive to oxygene and water'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17500
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.417
_diffrn_reflns_theta_min         3.499
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

 # Type Start End Width tₑₓₚ ω θ κ φ Frames
#--------------------------------------------------------------------------
 1 ω -39.00 33.00 0.50 0.50 -- 0.00 19.00 30.00 144
 2 ω -40.00 -1.00 0.50 0.50 -- 0.00 -57.00 30.00 78
 3 ω -88.00 -62.00 0.50 0.50 -- 0.00 -82.00-180.00 52
 4 ω 39.00 87.00 0.50 0.50 -- 0.00 19.00 30.00 96
 5 ω -37.00 35.00 0.50 0.50 -- 0.00 -82.00-180.00 144
 6 ω -83.00 -58.00 0.50 0.50 -- 0.00 -57.00 30.00 50
 7 ω 100.00 125.00 0.50 1.38 -- 98.20 -45.00 30.00 50
 8 ω 17.00 63.00 0.50 1.38 -- 98.20 -45.00 30.00 92
 9 ω 23.00 99.00 0.50 1.38 -- 98.20 -45.00-180.00 152
 10 ω 27.00 119.00 0.50 1.38 -- 98.20 -61.00 90.00 184
 11 ω 54.00 135.00 0.50 1.38 -- 98.20 -82.00 -90.00 162
 12 ω 23.00 49.00 0.50 1.38 -- 98.20 -82.00 150.00 52
 13 ω 74.00 100.00 0.50 1.38 -- 98.20 -82.00 150.00 52
 14 ω 9.00 90.00 0.50 1.38 -- 98.20 -15.00-120.00 162
 15 ω 81.00 131.00 0.50 1.38 -- 98.20 -82.00 -60.00 100
 16 ω 19.00 134.00 0.50 1.38 -- 98.20 -82.00-150.00 230
 17 ω 73.00 126.00 0.50 1.38 -- 98.20 -30.00 150.00 106
 18 ω 10.00 40.00 0.50 1.38 -- 98.20 -30.00 150.00 60
 19 ω 89.00 130.00 0.50 1.38 -- 98.20 -30.00 -90.00 82
 20 ω 22.00 118.00 0.50 1.38 -- 98.20 -82.00 90.00 192
 21 ω 106.00 148.00 0.50 1.38 -- 98.20 -15.00-120.00 84
 22 ω 32.00 85.00 0.50 1.38 -- 98.20 -30.00 -90.00 106
 23 ω 84.00 111.00 0.50 1.38 -- 98.20 -82.00 0.00 54
 24 ω 92.00 118.00 0.50 1.38 -- 98.20 -82.00-180.00 52
 25 ω 50.00 183.00 0.50 1.38 -- 98.20 15.00 150.00 266
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0268563000
_diffrn_orient_matrix_UB_12      -0.1088700000
_diffrn_orient_matrix_UB_13      0.0716231000
_diffrn_orient_matrix_UB_21      -0.0223580000
_diffrn_orient_matrix_UB_22      -0.0539281000
_diffrn_orient_matrix_UB_23      -0.0791472000
_diffrn_orient_matrix_UB_31      0.1421802000
_diffrn_orient_matrix_UB_32      -0.0106730000
_diffrn_orient_matrix_UB_33      -0.0642247000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6522
_reflns_number_total             7043
_reflns_odcompleteness_completeness 99.43
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.082
_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)+(0.0459P)²+0.5283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0922
_refine_special_details          ?
_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.a Ternary CH refined with riding coordinates:
 C21(H21), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C25(H25A,H25B), C24(H24A,H24B), C28(H28A,H28B), C33(H33A,
 H33B), C22(H22A,H22B), C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C16(H16), C10(H10)
2.d Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C40(H40A,H40B,H40C), C36(H36A,H36B,H36C), C41(H41A,H41B,
 H41C), C37(H37A,H37B,H37C), C31(H31A,H31B,H31C), C39(H39A,H39B,H39C), C32(H32A,
 H32B,H32C), C30(H30A,H30B,H30C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.81147(2) 0.36341(2) 0.60679(2) 0.01855(8) Uani 1 1 d . . . . .
O3 O 0.84422(9) 0.47430(7) 0.63854(8) 0.0201(2) Uani 1 1 d . . . . .
O4 O 0.88637(10) 0.24300(7) 0.67447(8) 0.0208(2) Uani 1 1 d . . . . .
O5 O 0.86813(10) 0.36971(8) 0.46772(8) 0.0223(2) Uani 1 1 d . . . . .
O2 O 0.66290(10) 0.36483(8) 0.65147(8) 0.0265(2) Uani 1 1 d . . . . .
C6 C 0.79121(13) 0.51344(11) 0.73324(11) 0.0181(3) Uani 1 1 d . . . . .
C13 C 0.86601(13) 0.24756(11) 0.85559(11) 0.0187(3) Uani 1 1 d . . . . .
C19 C 0.68730(13) 0.68742(11) 0.63303(11) 0.0191(3) Uani 1 1 d . . . . .
C14 C 0.83295(13) 0.20172(11) 0.96550(11) 0.0195(3) Uani 1 1 d . . . . .
H14 H 0.839350 0.236532 1.014870 0.023 Uiso 1 1 calc R U . . .
C8 C 0.66309(14) 0.64609(11) 0.83605(11) 0.0211(3) Uani 1 1 d . . . . .
H8 H 0.609987 0.711726 0.840061 0.025 Uiso 1 1 calc R U . . .
C20 C 0.81376(13) 0.71044(11) 0.54730(11) 0.0203(3) Uani 1 1 d . . . . .
H20A H 0.857627 0.743904 0.576704 0.024 Uiso 1 1 calc R U . . .
H20B H 0.867886 0.644392 0.529447 0.024 Uiso 1 1 calc R U . . .
C15 C 0.79093(13) 0.10583(11) 1.00275(11) 0.0198(3) Uani 1 1 d . . . . .
C25 C 0.60428(15) 0.79452(11) 0.65778(11) 0.0236(3) Uani 1 1 d . . . . .
H25A H 0.523512 0.782523 0.710493 0.028 Uiso 1 1 calc R U . . .
H25B H 0.646197 0.827999 0.688954 0.028 Uiso 1 1 calc R U . . .
C12 C 0.85408(13) 0.19565(11) 0.78229(11) 0.0187(3) Uani 1 1 d . . . . .
C16 C 0.78556(14) 0.05460(11) 0.92599(11) 0.0206(3) Uani 1 1 d . . . . .
H16 H 0.758951 -0.010435 0.950160 0.025 Uiso 1 1 calc R U . . .
C24 C 0.61566(14) 0.63802(12) 0.58407(12) 0.0227(3) Uani 1 1 d . . . . .
H24A H 0.665145 0.570267 0.567098 0.027 Uiso 1 1 calc R U . . .
H24B H 0.534911 0.625775 0.636675 0.027 Uiso 1 1 calc R U . . .
C7 C 0.71316(13) 0.61404(11) 0.73553(11) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.82400(13) 0.45151(11) 0.82506(11) 0.0197(3) Uani 1 1 d . . . . .
C10 C 0.77192(14) 0.48866(11) 0.92155(11) 0.0211(3) Uani 1 1 d . . . . .
H10 H 0.793437 0.447838 0.982508 0.025 Uiso 1 1 calc R U . . .
C17 C 0.81782(14) 0.09532(11) 0.81499(11) 0.0202(3) Uani 1 1 d . . . . .
C28 C 0.70705(15) 0.88895(12) 0.47208(12) 0.0264(3) Uani 1 1 d . . . . .
H28A H 0.750784 0.922717 0.501313 0.032 Uiso 1 1 calc R U . . .
H28B H 0.692155 0.935847 0.407309 0.032 Uiso 1 1 calc R U . . .
C33 C 0.92061(13) 0.34857(11) 0.81889(11) 0.0197(3) Uani 1 1 d . . . . .
H33A H 0.974303 0.350988 0.744642 0.024 Uiso 1 1 calc R U . . .
H33B H 0.974484 0.345108 0.862581 0.024 Uiso 1 1 calc R U . . .
C21 C 0.78899(14) 0.78348(11) 0.44416(11) 0.0225(3) Uani 1 1 d . . . . .
H21 H 0.870148 0.796229 0.390520 0.027 Uiso 1 1 calc R U . . .
C22 C 0.71981(15) 0.73048(12) 0.39792(12) 0.0250(3) Uani 1 1 d . . . . .
H22A H 0.705927 0.775395 0.331945 0.030 Uiso 1 1 calc R U . . .
H22B H 0.771612 0.663538 0.380495 0.030 Uiso 1 1 calc R U . . .
C34 C 0.75707(14) 0.05218(11) 1.12236(11) 0.0215(3) Uani 1 1 d . . . . .
C9 C 0.68849(14) 0.58497(11) 0.93051(11) 0.0215(3) Uani 1 1 d . . . . .
C23 C 0.59213(15) 0.71150(12) 0.48051(12) 0.0252(3) Uani 1 1 d . . . . .
H23 H 0.547809 0.678269 0.450234 0.030 Uiso 1 1 calc R U . . .
C29 C 0.63146(16) 0.62103(12) 1.04010(12) 0.0263(3) Uani 1 1 d . . . . .
C35 C 0.62212(15) 0.02767(13) 1.15938(12) 0.0278(3) Uani 1 1 d . . . . .
H35A H 0.619060 -0.020744 1.118487 0.042 Uiso 1 1 calc R U . . .
H35B H 0.563008 0.092054 1.147919 0.042 Uiso 1 1 calc R U . . .
H35C H 0.600006 -0.003601 1.234856 0.042 Uiso 1 1 calc R U . . .
C26 C 0.58049(15) 0.86867(12) 0.55519(12) 0.0269(3) Uani 1 1 d . . . . .
H26 H 0.528208 0.936036 0.573625 0.032 Uiso 1 1 calc R U . . .
C38 C 0.81445(15) 0.03255(12) 0.73486(12) 0.0251(3) Uani 1 1 d . . . . .
C18 C 0.83107(16) 0.36256(13) 0.37669(12) 0.0273(3) Uani 1 1 d . . . . .
C40 C 0.79832(19) -0.08202(13) 0.78946(13) 0.0337(4) Uani 1 1 d . . . . .
H40A H 0.864699 -0.115222 0.822339 0.051 Uiso 1 1 calc R U . . .
H40B H 0.802914 -0.120517 0.736255 0.051 Uiso 1 1 calc R U . . .
H40C H 0.717265 -0.081839 0.843873 0.051 Uiso 1 1 calc R U . . .
C36 C 0.85199(15) -0.05202(12) 1.13631(12) 0.0275(3) Uani 1 1 d . . . . .
H36A H 0.832606 -0.084876 1.211349 0.041 Uiso 1 1 calc R U . . .
H36B H 0.936741 -0.037366 1.111168 0.041 Uiso 1 1 calc R U . . .
H36C H 0.845791 -0.098788 1.095123 0.041 Uiso 1 1 calc R U . . .
C27 C 0.51100(15) 0.81770(13) 0.50767(13) 0.0294(4) Uani 1 1 d . . . . .
H27A H 0.495964 0.864157 0.442743 0.035 Uiso 1 1 calc R U . . .
H27B H 0.429439 0.806449 0.559418 0.035 Uiso 1 1 calc R U . . .
C41 C 0.70130(18) 0.08517(14) 0.69047(14) 0.0334(4) Uani 1 1 d . . . . .
H41A H 0.623634 0.085328 0.749021 0.050 Uiso 1 1 calc R U . . .
H41B H 0.699867 0.046361 0.639710 0.050 Uiso 1 1 calc R U . . .
H41C H 0.709738 0.156692 0.654949 0.050 Uiso 1 1 calc R U . . .
C37 C 0.76353(16) 0.12243(13) 1.19372(12) 0.0282(3) Uani 1 1 d . . . . .
H37A H 0.708654 0.189517 1.182722 0.042 Uiso 1 1 calc R U . . .
H37B H 0.849275 0.133199 1.175020 0.042 Uiso 1 1 calc R U . . .
H37C H 0.736724 0.088718 1.268243 0.042 Uiso 1 1 calc R U . . .
C31 C 0.56781(18) 0.53407(14) 1.12539(13) 0.0361(4) Uani 1 1 d . . . . .
H31A H 0.501024 0.521085 1.104714 0.054 Uiso 1 1 calc R U . . .
H31B H 0.532861 0.556272 1.194069 0.054 Uiso 1 1 calc R U . . .
H31C H 0.629647 0.470303 1.130864 0.054 Uiso 1 1 calc R U . . .
C39 C 0.93927(17) 0.02559(13) 0.64211(13) 0.0315(4) Uani 1 1 d . . . . .
H39A H 0.950003 0.095376 0.601785 0.047 Uiso 1 1 calc R U . . .
H39B H 0.936794 -0.017176 0.595286 0.047 Uiso 1 1 calc R U . . .
H39C H 1.009104 -0.005771 0.671237 0.047 Uiso 1 1 calc R U . . .
C32 C 0.73841(19) 0.64163(16) 1.07332(15) 0.0412(4) Uani 1 1 d . . . . .
H32A H 0.800909 0.578141 1.077566 0.062 Uiso 1 1 calc R U . . .
H32B H 0.703683 0.662604 1.142598 0.062 Uiso 1 1 calc R U . . .
H32C H 0.777454 0.696995 1.020530 0.062 Uiso 1 1 calc R U . . .
C30 C 0.53168(19) 0.72262(14) 1.03745(14) 0.0396(4) Uani 1 1 d . . . . .
H30A H 0.570623 0.779383 0.987289 0.059 Uiso 1 1 calc R U . . .
H30B H 0.496977 0.740178 1.108282 0.059 Uiso 1 1 calc R U . . .
H30C H 0.464876 0.711999 1.015117 0.059 Uiso 1 1 calc R U . . .
C44 C 0.92799(19) 0.40849(17) 0.27617(14) 0.0412(4) Uani 1 1 d . . . . .
H44A H 0.924659 0.481179 0.277011 0.062 Uiso 1 1 calc R U . . .
H44B H 0.909126 0.404305 0.213010 0.062 Uiso 1 1 calc R U . . .
H44C H 1.011490 0.369044 0.274907 0.062 Uiso 1 1 calc R U . . .
C42 C 0.69955(18) 0.42600(17) 0.38459(15) 0.0405(4) Uani 1 1 d . . . . .
H42A H 0.640831 0.397977 0.450772 0.061 Uiso 1 1 calc R U . . .
H42B H 0.674764 0.421946 0.324353 0.061 Uiso 1 1 calc R U . . .
H42C H 0.699176 0.498543 0.383682 0.061 Uiso 1 1 calc R U . . .
C43 C 0.8395(2) 0.24611(16) 0.38161(17) 0.0507(5) Uani 1 1 d . . . . .
H43A H 0.923403 0.208861 0.381967 0.076 Uiso 1 1 calc R U . . .
H43B H 0.821970 0.237050 0.319659 0.076 Uiso 1 1 calc R U . . .
H43C H 0.778484 0.218460 0.446318 0.076 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 1.7893(10) . ?
V1 O4 1.7912(10) . ?
V1 O5 1.7376(10) . ?
V1 O2 1.5866(11) . ?
O3 C6 1.3785(16) . ?
O4 C12 1.3801(16) . ?
O5 C18 1.4530(17) . ?
C6 C7 1.4074(19) . ?
C6 C11 1.4044(18) . ?
C13 C14 1.3991(19) . ?
C13 C12 1.396(2) . ?
C13 C33 1.5178(19) . ?
C19 C20 1.5474(19) . ?
C19 C25 1.5418(19) . ?
C19 C24 1.546(2) . ?
C19 C7 1.5396(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.402(2) . ?
C8 C9 1.3970(19) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.5407(18) . ?
C15 C16 1.397(2) . ?
C15 C34 1.5345(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.5365(19) . ?
C12 C17 1.412(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.3975(19) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.5427(19) . ?
C11 C10 1.386(2) . ?
C11 C33 1.5246(18) . ?
C10 H10 0.9300 . ?
C10 C9 1.393(2) . ?
C17 C38 1.535(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C21 1.531(2) . ?
C28 C26 1.527(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C21 H21 0.9800 . ?
C21 C22 1.530(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.530(2) . ?
C34 C35 1.537(2) . ?
C34 C36 1.540(2) . ?
C34 C37 1.528(2) . ?
C9 C29 1.536(2) . ?
C23 H23 0.9800 . ?
C23 C27 1.534(2) . ?
C29 C31 1.531(2) . ?
C29 C32 1.537(2) . ?
C29 C30 1.531(2) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.527(2) . ?
C38 C40 1.538(2) . ?
C38 C41 1.537(2) . ?
C38 C39 1.534(2) . ?
C18 C44 1.518(2) . ?
C18 C42 1.505(2) . ?
C18 C43 1.512(3) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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 O4 109.64(5) . . ?
O5 V1 O3 109.20(5) . . ?
O5 V1 O4 110.25(5) . . ?
O2 V1 O3 108.90(5) . . ?
O2 V1 O4 107.12(5) . . ?
O2 V1 O5 111.70(5) . . ?
C6 O3 V1 127.98(9) . . ?
C12 O4 V1 129.90(9) . . ?
C18 O5 V1 142.00(10) . . ?
O3 C6 C7 120.90(12) . . ?
O3 C6 C11 117.28(12) . . ?
C11 C6 C7 121.73(13) . . ?
C14 C13 C33 119.22(13) . . ?
C12 C13 C14 118.74(13) . . ?
C12 C13 C33 121.95(12) . . ?
C25 C19 C20 107.56(11) . . ?
C25 C19 C24 106.90(12) . . ?
C24 C19 C20 109.17(11) . . ?
C7 C19 C20 110.27(11) . . ?
C7 C19 C25 111.38(11) . . ?
C7 C19 C24 111.42(11) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.74(13) . . ?
C15 C14 H14 119.1 . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C9 C8 C7 123.69(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C21 C20 C19 110.69(11) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C14 C15 C16 117.51(13) . . ?
C14 C15 C34 123.00(13) . . ?
C16 C15 C34 119.43(13) . . ?
C19 C25 H25A 109.3 . . ?
C19 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C19 111.47(12) . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
O4 C12 C13 117.55(12) . . ?
O4 C12 C17 120.45(12) . . ?
C13 C12 C17 121.89(12) . . ?
C15 C16 H16 118.1 . . ?
C15 C16 C17 123.84(13) . . ?
C17 C16 H16 118.1 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 C19 110.92(12) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C6 C7 C19 122.29(12) . . ?
C8 C7 C6 116.42(12) . . ?
C8 C7 C19 121.26(12) . . ?
C6 C11 C33 121.45(13) . . ?
C10 C11 C6 118.61(13) . . ?
C10 C11 C33 119.85(12) . . ?
C11 C10 H10 118.8 . . ?
C11 C10 C9 122.37(13) . . ?
C9 C10 H10 118.8 . . ?
C12 C17 C38 122.92(12) . . ?
C16 C17 C12 116.12(13) . . ?
C16 C17 C38 120.95(13) . . ?
H28A C28 H28B 108.3 . . ?
C21 C28 H28A 109.8 . . ?
C21 C28 H28B 109.8 . . ?
C26 C28 H28A 109.8 . . ?
C26 C28 H28B 109.8 . . ?
C26 C28 C21 109.24(12) . . ?
C13 C33 C11 115.94(12) . . ?
C13 C33 H33A 108.3 . . ?
C13 C33 H33B 108.3 . . ?
C11 C33 H33A 108.3 . . ?
C11 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C20 C21 H21 109.5 . . ?
C28 C21 C20 109.32(12) . . ?
C28 C21 H21 109.5 . . ?
C22 C21 C20 109.39(12) . . ?
C22 C21 C28 109.71(12) . . ?
C22 C21 H21 109.5 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C23 C22 C21 109.90(12) . . ?
C23 C22 H22A 109.7 . . ?
C23 C22 H22B 109.7 . . ?
C15 C34 C35 109.61(12) . . ?
C15 C34 C36 109.19(12) . . ?
C35 C34 C36 109.15(12) . . ?
C37 C34 C15 111.49(12) . . ?
C37 C34 C35 109.03(12) . . ?
C37 C34 C36 108.34(12) . . ?
C8 C9 C29 122.86(13) . . ?
C10 C9 C8 117.02(13) . . ?
C10 C9 C29 120.10(12) . . ?
C24 C23 H23 109.6 . . ?
C22 C23 C24 109.18(12) . . ?
C22 C23 H23 109.6 . . ?
C22 C23 C27 109.31(13) . . ?
C27 C23 C24 109.56(12) . . ?
C27 C23 H23 109.6 . . ?
C9 C29 C32 109.04(13) . . ?
C31 C29 C9 109.43(13) . . ?
C31 C29 C32 109.38(14) . . ?
C31 C29 C30 107.97(14) . . ?
C30 C29 C9 112.86(12) . . ?
C30 C29 C32 108.11(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C25 C26 H26 109.4 . . ?
C28 C26 C25 109.75(12) . . ?
C28 C26 H26 109.4 . . ?
C28 C26 C27 109.50(13) . . ?
C27 C26 C25 109.53(13) . . ?
C27 C26 H26 109.4 . . ?
C17 C38 C40 111.53(12) . . ?
C17 C38 C41 109.53(12) . . ?
C41 C38 C40 107.80(14) . . ?
C39 C38 C17 110.95(13) . . ?
C39 C38 C40 106.46(13) . . ?
C39 C38 C41 110.50(13) . . ?
O5 C18 C44 105.85(13) . . ?
O5 C18 C42 109.10(13) . . ?
O5 C18 C43 106.47(13) . . ?
C42 C18 C44 111.03(15) . . ?
C42 C18 C43 113.12(16) . . ?
C43 C18 C44 110.89(16) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C27 H27A 109.8 . . ?
C23 C27 H27B 109.8 . . ?
C26 C27 C23 109.23(12) . . ?
C26 C27 H27A 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
C18 C44 H44A 109.5 . . ?
C18 C44 H44B 109.5 . . ?
C18 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C18 C42 H42A 109.5 . . ?
C18 C42 H42B 109.5 . . ?
C18 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C43 H43A 109.5 . . ?
C18 C43 H43B 109.5 . . ?
C18 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 O3 C6 C7 -113.62(13) . . . . ?
V1 O3 C6 C11 69.80(16) . . . . ?
V1 O4 C12 C13 -67.26(16) . . . . ?
V1 O4 C12 C17 116.45(13) . . . . ?
V1 O5 C18 C44 164.30(13) . . . . ?
V1 O5 C18 C42 44.8(2) . . . . ?
V1 O5 C18 C43 -77.6(2) . . . . ?
O3 V1 O4 C12 73.83(12) . . . . ?
O3 V1 O5 C18 -131.45(15) . . . . ?
O3 C6 C7 C19 -2.7(2) . . . . ?
O3 C6 C7 C8 179.48(13) . . . . ?
O3 C6 C11 C10 -179.82(12) . . . . ?
O3 C6 C11 C33 3.7(2) . . . . ?
O4 V1 O3 C6 -75.65(11) . . . . ?
O4 V1 O5 C18 108.04(15) . . . . ?
O4 C12 C17 C16 -179.32(12) . . . . ?
O4 C12 C17 C38 1.2(2) . . . . ?
O5 V1 O3 C6 163.47(10) . . . . ?
O5 V1 O4 C12 -165.92(11) . . . . ?
O2 V1 O3 C6 41.26(12) . . . . ?
O2 V1 O4 C12 -44.18(13) . . . . ?
O2 V1 O5 C18 -10.94(17) . . . . ?
C6 C11 C10 C9 0.0(2) . . . . ?
C6 C11 C33 C13 -99.34(16) . . . . ?
C13 C14 C15 C16 1.6(2) . . . . ?
C13 C14 C15 C34 178.46(13) . . . . ?
C13 C12 C17 C16 4.5(2) . . . . ?
C13 C12 C17 C38 -174.90(13) . . . . ?
C19 C20 C21 C28 60.96(16) . . . . ?
C19 C20 C21 C22 -59.19(15) . . . . ?
C19 C25 C26 C28 -59.57(17) . . . . ?
C19 C25 C26 C27 60.67(16) . . . . ?
C19 C24 C23 C22 59.12(16) . . . . ?
C19 C24 C23 C27 -60.56(16) . . . . ?
C14 C13 C12 O4 179.50(12) . . . . ?
C14 C13 C12 C17 -4.3(2) . . . . ?
C14 C13 C33 C11 -85.39(16) . . . . ?
C14 C15 C16 C17 -1.2(2) . . . . ?
C14 C15 C34 C35 126.24(14) . . . . ?
C14 C15 C34 C36 -114.24(15) . . . . ?
C14 C15 C34 C37 5.43(19) . . . . ?
C8 C9 C29 C31 127.81(16) . . . . ?
C8 C9 C29 C32 -112.58(17) . . . . ?
C8 C9 C29 C30 7.6(2) . . . . ?
C20 C19 C25 C26 57.97(16) . . . . ?
C20 C19 C24 C23 -57.11(15) . . . . ?
C20 C19 C7 C6 -57.88(17) . . . . ?
C20 C19 C7 C8 119.86(14) . . . . ?
C20 C21 C22 C23 60.78(15) . . . . ?
C15 C16 C17 C12 -1.8(2) . . . . ?
C15 C16 C17 C38 177.66(13) . . . . ?
C25 C19 C20 C21 -58.60(15) . . . . ?
C25 C19 C24 C23 58.96(15) . . . . ?
C25 C19 C7 C6 -177.21(13) . . . . ?
C25 C19 C7 C8 0.52(19) . . . . ?
C25 C26 C27 C23 -59.33(16) . . . . ?
C12 C13 C14 C15 1.1(2) . . . . ?
C12 C13 C33 C11 98.15(16) . . . . ?
C12 C17 C38 C40 168.42(14) . . . . ?
C12 C17 C38 C41 -72.34(18) . . . . ?
C12 C17 C38 C39 49.92(19) . . . . ?
C16 C15 C34 C35 -56.91(17) . . . . ?
C16 C15 C34 C36 62.61(17) . . . . ?
C16 C15 C34 C37 -177.72(13) . . . . ?
C16 C17 C38 C40 -11.0(2) . . . . ?
C16 C17 C38 C41 108.24(15) . . . . ?
C16 C17 C38 C39 -129.51(15) . . . . ?
C24 C19 C20 C21 57.04(15) . . . . ?
C24 C19 C25 C26 -59.16(16) . . . . ?
C24 C19 C7 C6 63.51(17) . . . . ?
C24 C19 C7 C8 -118.75(15) . . . . ?
C24 C23 C27 C26 59.49(16) . . . . ?
C7 C6 C11 C10 3.6(2) . . . . ?
C7 C6 C11 C33 -172.80(13) . . . . ?
C7 C19 C20 C21 179.77(12) . . . . ?
C7 C19 C25 C26 178.91(12) . . . . ?
C7 C19 C24 C23 -179.14(12) . . . . ?
C7 C8 C9 C10 2.2(2) . . . . ?
C7 C8 C9 C29 -179.29(14) . . . . ?
C11 C6 C7 C19 173.74(13) . . . . ?
C11 C6 C7 C8 -4.1(2) . . . . ?
C11 C10 C9 C8 -2.8(2) . . . . ?
C11 C10 C9 C29 178.68(14) . . . . ?
C10 C11 C33 C13 84.27(17) . . . . ?
C10 C9 C29 C31 -53.77(19) . . . . ?
C10 C9 C29 C32 65.84(18) . . . . ?
C10 C9 C29 C30 -174.01(15) . . . . ?
C28 C21 C22 C23 -59.13(15) . . . . ?
C28 C26 C27 C23 61.06(15) . . . . ?
C33 C13 C14 C15 -175.50(12) . . . . ?
C33 C13 C12 O4 -4.03(19) . . . . ?
C33 C13 C12 C17 172.21(13) . . . . ?
C33 C11 C10 C9 176.48(13) . . . . ?
C21 C28 C26 C25 59.57(16) . . . . ?
C21 C28 C26 C27 -60.69(15) . . . . ?
C21 C22 C23 C24 -60.57(15) . . . . ?
C21 C22 C23 C27 59.26(15) . . . . ?
C22 C23 C27 C26 -60.11(15) . . . . ?
C34 C15 C16 C17 -178.18(13) . . . . ?
C9 C8 C7 C6 1.1(2) . . . . ?
C9 C8 C7 C19 -176.76(13) . . . . ?
C26 C28 C21 C20 -60.40(16) . . . . ?
C26 C28 C21 C22 59.56(15) . . . . ?

_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 1.322
_oxdiff_exptl_absorpt_empirical_full_min 0.814
