# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
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data_end1
_database_code_depnum_ccdc_archive 'CCDC 1983951'
loop_
_audit_author_name
_audit_author_address
'PETER BONITATIBUS'
;RPI
United States of America
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2019-11-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 O4 V'
_chemical_formula_sum            'C48 H64 O4 V'
_chemical_formula_weight         755.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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                   10.1309(4)
_cell_length_b                   24.5283(9)
_cell_length_c                   18.0181(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.6360(10)
_cell_angle_gamma                90
_cell_volume                     4400.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      56.65
_cell_measurement_theta_min      3.75
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.266
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod-like
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18169
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        23.256
_diffrn_reflns_theta_max         23.256
_diffrn_reflns_theta_min         2.020
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'CCD rotation images, phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo K/a fine-focus selaed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3975
_reflns_number_total             6259
_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       'SHELXTL V5.03 (Bruker, 1995)'
_computing_data_collection       'SMART V4.031 (Bruker, 1994)'
_computing_data_reduction        'SAINT V4.028 (Bruker, 1994-6)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+7.3195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1481
_refine_ls_wR_factor_ref         0.1698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00M(H00M), C00R(H00R), C00Z(H00Z)
2.b Idealised Me refined as rotating group:
 C00P(H00A,H00B,H00C), C00U(H00D,H00E,H00F), C00V(H00G,H00H,H00I), C00Y(H00J,
 H00K,H00L), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C013(H01G,H01H,H01I),
 C014(H01J,H01K,H01L), C015(H01M,H01N,H01O), C016(H01P,H01Q,H01R), C017(H01S,
 H01T,H01U), C018(H01V,H01W,H01X), C019(H01Y,H,HA), C01A(H01Z,HB,HC), C01C(H01,
 HD,HE), C01D(H0AA,HF,HG), C01E(H1AA,HH,HI), C01F(H2AA,HJ,HK), C01G(H3AA,HL,HM),
  C01H(H4AA,HN,HO)
;
_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
V001 V 0.78678(9) 0.39851(4) 0.24301(5) 0.0250(3) Uani 1 1 d . . . . .
O002 O 0.9497(3) 0.37792(13) 0.22598(17) 0.0254(9) Uani 1 1 d . . . . .
O003 O 0.8022(3) 0.47208(13) 0.24247(19) 0.0295(9) Uani 1 1 d . . . . .
O004 O 0.6659(3) 0.37455(13) 0.16188(17) 0.0248(9) Uani 1 1 d . . . . .
O005 O 0.7702(3) 0.37180(14) 0.33407(18) 0.0282(9) Uani 1 1 d . . . . .
C006 C 0.9760(5) 0.3231(2) 0.2343(3) 0.0236(13) Uani 1 1 d . . . . .
C007 C 0.3888(6) 0.3566(2) 0.2619(3) 0.0320(14) Uani 1 1 d . . . . .
H007 H 0.3360 0.3293 0.2771 0.038 Uiso 1 1 calc R . . . .
C008 C 0.5829(5) 0.4854(2) 0.1702(3) 0.0238(13) Uani 1 1 d . . . . .
C009 C 0.7178(5) 0.5022(2) 0.1897(3) 0.0252(13) Uani 1 1 d . . . . .
C00A C 0.4953(5) 0.5138(2) 0.1133(3) 0.0267(13) Uani 1 1 d . . . . .
C00B C 0.8828(5) 0.3658(2) 0.3905(3) 0.0274(13) Uani 1 1 d . . . . .
C00C C 0.5310(5) 0.4396(2) 0.2110(3) 0.0259(13) Uani 1 1 d . . . . .
C00D C 0.4822(5) 0.3413(2) 0.2189(3) 0.0239(13) Uani 1 1 d . . . . .
C00E C 0.5573(5) 0.3848(2) 0.1964(3) 0.0253(13) Uani 1 1 d . . . . .
C00F C 0.4391(5) 0.4519(2) 0.2596(3) 0.0270(13) Uani 1 1 d . . . . .
C00G C 0.3673(5) 0.4098(2) 0.2844(3) 0.0317(14) Uani 1 1 d . . . . .
C00H C 1.0106(5) 0.3191(2) 0.0949(3) 0.0292(14) Uani 1 1 d . . . . .
C00I C 0.9975(5) 0.2925(2) 0.1708(3) 0.0273(13) Uani 1 1 d . . . . .
C00J C 0.7701(5) 0.5461(2) 0.1555(3) 0.0229(12) Uani 1 1 d . . . . .
C00K C 0.5460(6) 0.5581(2) 0.0785(3) 0.0282(13) Uani 1 1 d . . . . .
C00L C 0.9860(5) 0.3324(2) 0.3768(3) 0.0240(13) Uani 1 1 d . . . . .
C00M C 0.6784(5) 0.5735(2) 0.0999(3) 0.0254(13) Uani 1 1 d . . . . .
H00M H 0.7085 0.6036 0.0763 0.030 Uiso 1 1 calc R . . . .
C00N C 0.9782(5) 0.2420(2) 0.3111(3) 0.0328(14) Uani 1 1 d . . . . .
C00O C 0.9762(5) 0.2991(2) 0.3055(3) 0.0278(13) Uani 1 1 d . . . . .
C00P C 1.1173(5) 0.3645(2) 0.1065(3) 0.0369(15) Uani 1 1 d . . . . .
H00A H 1.0928 0.3918 0.1397 0.055 Uiso 1 1 calc GR . . . .
H00B H 1.1228 0.3808 0.0587 0.055 Uiso 1 1 calc GR . . . .
H00C H 1.2030 0.3493 0.1284 0.055 Uiso 1 1 calc GR . . . .
C00Q C 0.9156(6) 0.5646(2) 0.1775(3) 0.0349(14) Uani 1 1 d . . . . .
C00R C 1.0069(5) 0.2365(2) 0.1814(3) 0.0331(14) Uani 1 1 d . . . . .
H00R H 1.0225 0.2149 0.1415 0.040 Uiso 1 1 calc R . . . .
C00S C 1.1037(6) 0.3272(2) 0.4330(3) 0.0318(14) Uani 1 1 d . . . . .
C00T C 0.9941(6) 0.2110(2) 0.2490(3) 0.0354(15) Uani 1 1 d . . . . .
C00U C 0.3511(5) 0.4964(2) 0.0902(3) 0.0365(15) Uani 1 1 d . . . . .
H00D H 0.3382 0.4619 0.1131 0.055 Uiso 1 1 calc GR . . . .
H00E H 0.3294 0.4929 0.0363 0.055 Uiso 1 1 calc GR . . . .
H00F H 0.2936 0.5232 0.1066 0.055 Uiso 1 1 calc GR . . . .
C00V C 0.4204(6) 0.5099(2) 0.2828(3) 0.0366(15) Uani 1 1 d . . . . .
H00G H 0.4941 0.5317 0.2730 0.055 Uiso 1 1 calc GR . . . .
H00H H 0.4172 0.5112 0.3357 0.055 Uiso 1 1 calc GR . . . .
H00I H 0.3379 0.5240 0.2543 0.055 Uiso 1 1 calc GR . . . .
C00W C 0.8820(6) 0.3915(2) 0.4603(3) 0.0357(15) Uani 1 1 d . . . . .
C00X C 0.5001(6) 0.2819(2) 0.1967(3) 0.0335(14) Uani 1 1 d . . . . .
C00Y C 1.0534(6) 0.2771(2) 0.0406(3) 0.0448(17) Uani 1 1 d . . . . .
H00J H 1.1368 0.2607 0.0639 0.067 Uiso 1 1 calc GR . . . .
H00K H 1.0646 0.2950 -0.0052 0.067 Uiso 1 1 calc GR . . . .
H00L H 0.9856 0.2495 0.0293 0.067 Uiso 1 1 calc GR . . . .
C00Z C 0.9993(6) 0.3850(2) 0.5141(3) 0.0423(16) Uani 1 1 d . . . . .
H00Z H 1.0046 0.4016 0.5609 0.051 Uiso 1 1 calc R . . . .
C010 C 1.2227(6) 0.2936(2) 0.4217(3) 0.0437(16) Uani 1 1 d . . . . .
H01A H 1.2341 0.2637 0.4568 0.066 Uiso 1 1 calc GR . . . .
H01B H 1.3019 0.3158 0.4302 0.066 Uiso 1 1 calc GR . . . .
H01C H 1.2078 0.2797 0.3711 0.066 Uiso 1 1 calc GR . . . .
C011 C 0.6394(5) 0.2599(2) 0.2325(3) 0.0423(16) Uani 1 1 d . . . . .
H01D H 0.7074 0.2800 0.2134 0.063 Uiso 1 1 calc GR . . . .
H01E H 0.6452 0.2220 0.2200 0.063 Uiso 1 1 calc GR . . . .
H01F H 0.6525 0.2640 0.2863 0.063 Uiso 1 1 calc GR . . . .
C012 C 1.1080(6) 0.3549(2) 0.5007(3) 0.0390(16) Uani 1 1 d . . . . .
C013 C 0.3959(6) 0.2442(2) 0.2206(3) 0.0437(17) Uani 1 1 d . . . . .
H01G H 0.4087 0.2431 0.2747 0.066 Uiso 1 1 calc GR . . . .
H01H H 0.4060 0.2081 0.2016 0.066 Uiso 1 1 calc GR . . . .
H01I H 0.3074 0.2575 0.2005 0.066 Uiso 1 1 calc GR . . . .
C014 C 0.8749(5) 0.3434(2) 0.0563(3) 0.0391(16) Uani 1 1 d . . . . .
H01J H 0.8066 0.3158 0.0523 0.059 Uiso 1 1 calc GR . . . .
H01K H 0.8817 0.3561 0.0068 0.059 Uiso 1 1 calc GR . . . .
H01L H 0.8518 0.3733 0.0858 0.059 Uiso 1 1 calc GR . . . .
C015 C 0.4545(6) 0.5893(2) 0.0165(3) 0.0377(15) Uani 1 1 d . . . . .
H01M H 0.4146 0.5645 -0.0224 0.057 Uiso 1 1 calc GR . . . .
H01N H 0.5061 0.6161 -0.0045 0.057 Uiso 1 1 calc GR . . . .
H01O H 0.3852 0.6072 0.0373 0.057 Uiso 1 1 calc GR . . . .
C016 C 0.9458(6) 0.6162(2) 0.1350(3) 0.0504(18) Uani 1 1 d . . . . .
H01P H 0.9297 0.6090 0.0818 0.076 Uiso 1 1 calc GR . . . .
H01Q H 1.0380 0.6265 0.1515 0.076 Uiso 1 1 calc GR . . . .
H01R H 0.8886 0.6453 0.1454 0.076 Uiso 1 1 calc GR . . . .
C017 C 0.2630(6) 0.4208(2) 0.3318(3) 0.0451(17) Uani 1 1 d . . . . .
H01S H 0.2053 0.3896 0.3306 0.068 Uiso 1 1 calc GR . . . .
H01T H 0.2106 0.4519 0.3122 0.068 Uiso 1 1 calc GR . . . .
H01U H 0.3063 0.4278 0.3829 0.068 Uiso 1 1 calc GR . . . .
C018 C 0.4855(6) 0.2776(2) 0.1098(3) 0.0413(16) Uani 1 1 d . . . . .
H01V H 0.4000 0.2922 0.0861 0.062 Uiso 1 1 calc GR . . . .
H01W H 0.4913 0.2401 0.0957 0.062 Uiso 1 1 calc GR . . . .
H01X H 0.5561 0.2980 0.0936 0.062 Uiso 1 1 calc GR . . . .
C019 C 0.9591(6) 0.2138(2) 0.3834(3) 0.0503(18) Uani 1 1 d . . . . .
H01Y H 1.0426 0.1979 0.4076 0.076 Uiso 1 1 calc GR . . . .
H H 0.8925 0.1858 0.3717 0.076 Uiso 1 1 calc GR . . . .
HA H 0.9300 0.2400 0.4166 0.076 Uiso 1 1 calc GR . . . .
C01A C 0.9482(7) 0.5784(3) 0.2625(3) 0.0523(18) Uani 1 1 d . . . . .
H01Z H 0.8897 0.6070 0.2732 0.078 Uiso 1 1 calc GR . . . .
HB H 1.0398 0.5903 0.2758 0.078 Uiso 1 1 calc GR . . . .
HC H 0.9353 0.5466 0.2914 0.078 Uiso 1 1 calc GR . . . .
C01B C 0.7619(7) 0.4234(3) 0.4772(3) 0.0513(19) Uani 1 1 d . . . . .
C01C C 0.9960(7) 0.1492(2) 0.2516(4) 0.059(2) Uani 1 1 d . . . . .
H01 H 1.0690 0.1371 0.2899 0.088 Uiso 1 1 calc GR . . . .
HD H 1.0074 0.1351 0.2035 0.088 Uiso 1 1 calc GR . . . .
HE H 0.9127 0.1361 0.2631 0.088 Uiso 1 1 calc GR . . . .
C01D C 1.2335(6) 0.3524(3) 0.5625(3) 0.0570(19) Uani 1 1 d . . . . .
H0AA H 1.2531 0.3151 0.5765 0.085 Uiso 1 1 calc GR . . . .
HF H 1.2180 0.3725 0.6059 0.085 Uiso 1 1 calc GR . . . .
HG H 1.3080 0.3681 0.5441 0.085 Uiso 1 1 calc GR . . . .
C01E C 1.0099(6) 0.5192(3) 0.1596(4) 0.0580(19) Uani 1 1 d . . . . .
H1AA H 0.9962 0.4869 0.1873 0.087 Uiso 1 1 calc GR . . . .
HH H 1.1015 0.5309 0.1740 0.087 Uiso 1 1 calc GR . . . .
HI H 0.9909 0.5115 0.1065 0.087 Uiso 1 1 calc GR . . . .
C01F C 0.7380(8) 0.4750(3) 0.4283(4) 0.073(2) Uani 1 1 d . . . . .
H2AA H 0.8153 0.4983 0.4395 0.109 Uiso 1 1 calc GR . . . .
HJ H 0.6608 0.4940 0.4389 0.109 Uiso 1 1 calc GR . . . .
HK H 0.7231 0.4650 0.3759 0.109 Uiso 1 1 calc GR . . . .
C01G C 0.6347(7) 0.3875(3) 0.4645(4) 0.070(2) Uani 1 1 d . . . . .
H3AA H 0.6107 0.3783 0.4119 0.105 Uiso 1 1 calc GR . . . .
HL H 0.5623 0.4071 0.4798 0.105 Uiso 1 1 calc GR . . . .
HM H 0.6520 0.3547 0.4938 0.105 Uiso 1 1 calc GR . . . .
C01H C 0.7837(8) 0.4425(4) 0.5600(4) 0.090(3) Uani 1 1 d . . . . .
H4AA H 0.7938 0.4114 0.5928 0.135 Uiso 1 1 calc GR . . . .
HN H 0.7077 0.4636 0.5680 0.135 Uiso 1 1 calc GR . . . .
HO H 0.8633 0.4645 0.5708 0.135 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V001 O002 1.806(3) . ?
V001 O003 1.812(3) . ?
V001 O004 1.822(3) . ?
V001 O005 1.803(3) . ?
O002 C006 1.373(5) . ?
O003 C009 1.371(6) . ?
O004 C00E 1.383(6) . ?
O005 C00B 1.389(6) . ?
C006 C00I 1.419(7) . ?
C006 C00O 1.410(7) . ?
C007 H007 0.9300 . ?
C007 C00D 1.380(7) . ?
C007 C00G 1.396(7) . ?
C008 C009 1.408(7) . ?
C008 C00A 1.410(7) . ?
C008 C00C 1.489(7) . ?
C009 C00J 1.394(7) . ?
C00A C00K 1.397(7) . ?
C00A C00U 1.506(7) . ?
C00B C00L 1.386(7) . ?
C00B C00W 1.407(7) . ?
C00C C00E 1.405(7) . ?
C00C C00F 1.423(7) . ?
C00D C00E 1.414(7) . ?
C00D C00X 1.529(7) . ?
C00F C00G 1.384(7) . ?
C00F C00V 1.506(7) . ?
C00G C017 1.500(7) . ?
C00H C00I 1.544(7) . ?
C00H C00P 1.539(7) . ?
C00H C00Y 1.537(7) . ?
C00H C014 1.541(7) . ?
C00I C00R 1.388(7) . ?
C00J C00M 1.405(7) . ?
C00J C00Q 1.523(7) . ?
C00K C00M 1.379(7) . ?
C00K C015 1.521(7) . ?
C00L C00O 1.510(7) . ?
C00L C00S 1.420(7) . ?
C00M H00M 0.9300 . ?
C00N C00O 1.406(7) . ?
C00N C00T 1.386(7) . ?
C00N C019 1.519(7) . ?
C00P H00A 0.9600 . ?
C00P H00B 0.9600 . ?
C00P H00C 0.9600 . ?
C00Q C016 1.540(7) . ?
C00Q C01A 1.544(7) . ?
C00Q C01E 1.539(8) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.396(7) . ?
C00S C010 1.505(7) . ?
C00S C012 1.390(7) . ?
C00T C01C 1.518(7) . ?
C00U H00D 0.9600 . ?
C00U H00E 0.9600 . ?
C00U H00F 0.9600 . ?
C00V H00G 0.9600 . ?
C00V H00H 0.9600 . ?
C00V H00I 0.9600 . ?
C00W C00Z 1.397(7) . ?
C00W C01B 1.524(8) . ?
C00X C011 1.537(7) . ?
C00X C013 1.525(7) . ?
C00X C018 1.548(7) . ?
C00Y H00J 0.9600 . ?
C00Y H00K 0.9600 . ?
C00Y H00L 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.383(8) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 C01D 1.529(7) . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C013 H01I 0.9600 . ?
C014 H01J 0.9600 . ?
C014 H01K 0.9600 . ?
C014 H01L 0.9600 . ?
C015 H01M 0.9600 . ?
C015 H01N 0.9600 . ?
C015 H01O 0.9600 . ?
C016 H01P 0.9600 . ?
C016 H01Q 0.9600 . ?
C016 H01R 0.9600 . ?
C017 H01S 0.9600 . ?
C017 H01T 0.9600 . ?
C017 H01U 0.9600 . ?
C018 H01V 0.9600 . ?
C018 H01W 0.9600 . ?
C018 H01X 0.9600 . ?
C019 H01Y 0.9600 . ?
C019 H 0.9600 . ?
C019 HA 0.9600 . ?
C01A H01Z 0.9600 . ?
C01A HB 0.9600 . ?
C01A HC 0.9600 . ?
C01B C01F 1.537(9) . ?
C01B C01G 1.542(9) . ?
C01B C01H 1.540(8) . ?
C01C H01 0.9600 . ?
C01C HD 0.9600 . ?
C01C HE 0.9600 . ?
C01D H0AA 0.9600 . ?
C01D HF 0.9600 . ?
C01D HG 0.9600 . ?
C01E H1AA 0.9600 . ?
C01E HH 0.9600 . ?
C01E HI 0.9600 . ?
C01F H2AA 0.9600 . ?
C01F HJ 0.9600 . ?
C01F HK 0.9600 . ?
C01G H3AA 0.9600 . ?
C01G HL 0.9600 . ?
C01G HM 0.9600 . ?
C01H H4AA 0.9600 . ?
C01H HN 0.9600 . ?
C01H HO 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
O002 V001 O003 101.28(16) . . ?
O002 V001 O004 105.87(15) . . ?
O003 V001 O004 111.26(15) . . ?
O005 V001 O002 107.12(15) . . ?
O005 V001 O003 112.92(16) . . ?
O005 V001 O004 116.82(16) . . ?
C006 O002 V001 114.8(3) . . ?
C009 O003 V001 119.8(3) . . ?
C00E O004 V001 93.0(3) . . ?
C00B O005 V001 120.2(3) . . ?
O002 C006 C00I 119.0(4) . . ?
O002 C006 C00O 118.4(4) . . ?
C00O C006 C00I 122.5(5) . . ?
C00D C007 H007 117.4 . . ?
C00D C007 C00G 125.3(5) . . ?
C00G C007 H007 117.4 . . ?
C009 C008 C00A 119.2(5) . . ?
C009 C008 C00C 120.8(5) . . ?
C00A C008 C00C 119.9(5) . . ?
O003 C009 C008 117.9(4) . . ?
O003 C009 C00J 118.9(5) . . ?
C00J C009 C008 123.1(5) . . ?
C008 C00A C00U 120.6(5) . . ?
C00K C00A C008 118.5(5) . . ?
C00K C00A C00U 121.0(5) . . ?
O005 C00B C00W 117.9(5) . . ?
C00L C00B O005 118.4(4) . . ?
C00L C00B C00W 123.5(5) . . ?
C00E C00C C008 122.1(4) . . ?
C00E C00C C00F 119.1(5) . . ?
C00F C00C C008 118.4(4) . . ?
C007 C00D C00E 114.6(5) . . ?
C007 C00D C00X 122.2(5) . . ?
C00E C00D C00X 123.2(5) . . ?
O004 C00E C00C 116.9(4) . . ?
O004 C00E C00D 120.4(4) . . ?
C00C C00E C00D 122.6(5) . . ?
C00C C00F C00V 120.0(5) . . ?
C00G C00F C00C 119.0(5) . . ?
C00G C00F C00V 121.0(5) . . ?
C007 C00G C017 119.8(5) . . ?
C00F C00G C007 118.9(5) . . ?
C00F C00G C017 121.2(5) . . ?
C00P C00H C00I 111.0(4) . . ?
C00P C00H C014 109.2(4) . . ?
C00Y C00H C00I 111.1(4) . . ?
C00Y C00H C00P 107.4(4) . . ?
C00Y C00H C014 107.7(4) . . ?
C014 C00H C00I 110.3(4) . . ?
C006 C00I C00H 122.8(5) . . ?
C00R C00I C006 115.5(5) . . ?
C00R C00I C00H 121.7(5) . . ?
C009 C00J C00M 115.5(5) . . ?
C009 C00J C00Q 122.9(5) . . ?
C00M C00J C00Q 121.7(5) . . ?
C00A C00K C015 119.8(5) . . ?
C00M C00K C00A 120.5(5) . . ?
C00M C00K C015 119.7(5) . . ?
C00B C00L C00O 122.5(5) . . ?
C00B C00L C00S 119.2(5) . . ?
C00S C00L C00O 118.2(5) . . ?
C00J C00M H00M 118.3 . . ?
C00K C00M C00J 123.3(5) . . ?
C00K C00M H00M 118.3 . . ?
C00O C00N C019 120.8(5) . . ?
C00T C00N C00O 119.5(5) . . ?
C00T C00N C019 119.7(5) . . ?
C006 C00O C00L 122.4(4) . . ?
C00N C00O C006 118.6(5) . . ?
C00N C00O C00L 118.8(5) . . ?
C00H C00P H00A 109.5 . . ?
C00H C00P H00B 109.5 . . ?
C00H C00P H00C 109.5 . . ?
H00A C00P H00B 109.5 . . ?
H00A C00P H00C 109.5 . . ?
H00B C00P H00C 109.5 . . ?
C00J C00Q C016 112.7(5) . . ?
C00J C00Q C01A 110.1(4) . . ?
C00J C00Q C01E 109.9(5) . . ?
C016 C00Q C01A 106.6(5) . . ?
C01E C00Q C016 107.6(5) . . ?
C01E C00Q C01A 109.8(5) . . ?
C00I C00R H00R 118.4 . . ?
C00I C00R C00T 123.2(5) . . ?
C00T C00R H00R 118.4 . . ?
C00L C00S C010 122.7(5) . . ?
C012 C00S C00L 117.9(5) . . ?
C012 C00S C010 119.4(5) . . ?
C00N C00T C00R 120.1(5) . . ?
C00N C00T C01C 121.7(5) . . ?
C00R C00T C01C 118.2(5) . . ?
C00A C00U H00D 109.5 . . ?
C00A C00U H00E 109.5 . . ?
C00A C00U H00F 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00F 109.5 . . ?
H00E C00U H00F 109.5 . . ?
C00F C00V H00G 109.5 . . ?
C00F C00V H00H 109.5 . . ?
C00F C00V H00I 109.5 . . ?
H00G C00V H00H 109.5 . . ?
H00G C00V H00I 109.5 . . ?
H00H C00V H00I 109.5 . . ?
C00B C00W C01B 123.0(5) . . ?
C00Z C00W C00B 115.1(5) . . ?
C00Z C00W C01B 121.9(5) . . ?
C00D C00X C011 111.6(4) . . ?
C00D C00X C018 109.7(4) . . ?
C011 C00X C018 108.0(5) . . ?
C013 C00X C00D 112.4(4) . . ?
C013 C00X C011 107.3(5) . . ?
C013 C00X C018 107.6(5) . . ?
C00H C00Y H00J 109.5 . . ?
C00H C00Y H00K 109.5 . . ?
C00H C00Y H00L 109.5 . . ?
H00J C00Y H00K 109.5 . . ?
H00J C00Y H00L 109.5 . . ?
H00K C00Y H00L 109.5 . . ?
C00W C00Z H00Z 118.6 . . ?
C012 C00Z C00W 122.9(5) . . ?
C012 C00Z H00Z 118.6 . . ?
C00S C010 H01A 109.5 . . ?
C00S C010 H01B 109.5 . . ?
C00S C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00X C011 H01D 109.5 . . ?
C00X C011 H01E 109.5 . . ?
C00X C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00S C012 C01D 120.5(5) . . ?
C00Z C012 C00S 121.1(5) . . ?
C00Z C012 C01D 118.4(5) . . ?
C00X C013 H01G 109.5 . . ?
C00X C013 H01H 109.5 . . ?
C00X C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00H C014 H01J 109.5 . . ?
C00H C014 H01K 109.5 . . ?
C00H C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?
C00K C015 H01M 109.5 . . ?
C00K C015 H01N 109.5 . . ?
C00K C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
C00Q C016 H01P 109.5 . . ?
C00Q C016 H01Q 109.5 . . ?
C00Q C016 H01R 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
C00G C017 H01S 109.5 . . ?
C00G C017 H01T 109.5 . . ?
C00G C017 H01U 109.5 . . ?
H01S C017 H01T 109.5 . . ?
H01S C017 H01U 109.5 . . ?
H01T C017 H01U 109.5 . . ?
C00X C018 H01V 109.5 . . ?
C00X C018 H01W 109.5 . . ?
C00X C018 H01X 109.5 . . ?
H01V C018 H01W 109.5 . . ?
H01V C018 H01X 109.5 . . ?
H01W C018 H01X 109.5 . . ?
C00N C019 H01Y 109.5 . . ?
C00N C019 H 109.5 . . ?
C00N C019 HA 109.5 . . ?
H01Y C019 H 109.5 . . ?
H01Y C019 HA 109.5 . . ?
H C019 HA 109.5 . . ?
C00Q C01A H01Z 109.5 . . ?
C00Q C01A HB 109.5 . . ?
C00Q C01A HC 109.5 . . ?
H01Z C01A HB 109.5 . . ?
H01Z C01A HC 109.5 . . ?
HB C01A HC 109.5 . . ?
C00W C01B C01F 110.8(5) . . ?
C00W C01B C01G 110.7(5) . . ?
C00W C01B C01H 111.9(5) . . ?
C01F C01B C01G 110.2(6) . . ?
C01F C01B C01H 106.5(6) . . ?
C01H C01B C01G 106.5(6) . . ?
C00T C01C H01 109.5 . . ?
C00T C01C HD 109.5 . . ?
C00T C01C HE 109.5 . . ?
H01 C01C HD 109.5 . . ?
H01 C01C HE 109.5 . . ?
HD C01C HE 109.5 . . ?
C012 C01D H0AA 109.5 . . ?
C012 C01D HF 109.5 . . ?
C012 C01D HG 109.5 . . ?
H0AA C01D HF 109.5 . . ?
H0AA C01D HG 109.5 . . ?
HF C01D HG 109.5 . . ?
C00Q C01E H1AA 109.5 . . ?
C00Q C01E HH 109.5 . . ?
C00Q C01E HI 109.5 . . ?
H1AA C01E HH 109.5 . . ?
H1AA C01E HI 109.5 . . ?
HH C01E HI 109.5 . . ?
C01B C01F H2AA 109.5 . . ?
C01B C01F HJ 109.5 . . ?
C01B C01F HK 109.5 . . ?
H2AA C01F HJ 109.5 . . ?
H2AA C01F HK 109.5 . . ?
HJ C01F HK 109.5 . . ?
C01B C01G H3AA 109.5 . . ?
C01B C01G HL 109.5 . . ?
C01B C01G HM 109.5 . . ?
H3AA C01G HL 109.5 . . ?
H3AA C01G HM 109.5 . . ?
HL C01G HM 109.5 . . ?
C01B C01H H4AA 109.5 . . ?
C01B C01H HN 109.5 . . ?
C01B C01H HO 109.5 . . ?
H4AA C01H HN 109.5 . . ?
H4AA C01H HO 109.5 . . ?
HN C01H HO 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_THETM01_end1                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5555
RESPONSE: Repeated attempts to crystallize the complex yielded crystals 
of similar quality.  The data presented are from the best crystal that 
could be located, but yielded a reasonable structural model.
;

_vrf_PLAT023_end1                
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 23.26 Degree
RESPONSE: Repeated attempts to crystallize the complex yielded crystals 
of similar quality.  The data presented are from the best crystal that 
could be located, but yielded a reasonable structural model. 
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_exp_13a_mo_auto
_database_code_depnum_ccdc_archive 'CCDC 2191994'
loop_
_audit_author_name
_audit_author_address
'PETER BONITATIBUS'
;RPI
United States of America
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-07-26 downloaded from the CCDC.
;
_audit_creation_date             2022-05-06
_audit_creation_method           
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
bonitp2@rpi.edu
_chemical_name_common            ?
_chemical_name_systematic        'vanadium biphenolate'
_chemical_formula_moiety         'C56 H84 Li2 O8 V, 2(C4 H10 O)'
_chemical_formula_sum            'C64 H104 Li2 O10 V'
_chemical_formula_weight         1098.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64  H104  Li2  O10  V1'
_chemical_oxdiff_usercomment     V-biphenolate
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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                   23.4271(4)
_cell_length_b                   11.91406(20)
_cell_length_c                   22.8582(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.9647(14)
_cell_angle_gamma                90
_cell_volume                     6345.47(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23718
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      25.3010
_cell_measurement_theta_min      2.2500
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.345
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -17 2 0.1963
-15 0 -27 0.0735
-9 -13 -17 0.1911
31 1 -14 0.0416
-31 -1 14 0.0500
1 0 2 0.0905
0 1 0 0.2115
1 1 2 0.1793

_exptl_crystal_preparation       
'vanadium starting material reacted with dithium salt of biphenol ligand in tetrahydrofuran, extracted with diethyl ether'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_exptl_crystal_size_max          0.469
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.096
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
-1.5995 -16.7556 1.5605 0.1811 -0.6189 0.7643
-14.5687 0.4221 -27.2708 -0.2286 0.7582 0.6106
-8.5543 -13.0966 -17.4201 -0.0692 -0.0251 0.9973
30.9737 1.2964 -13.9785 -0.9425 -0.2800 -0.1827
-30.8522 -1.0091 14.3951 0.9461 0.2812 0.1610
0.9997 0.0006 1.9987 0.0180 -0.0531 -0.0454
-0.0001 0.9996 0.0002 -0.0069 0.0371 -0.0461
0.9996 1.0002 1.9989 0.0110 -0.0161 -0.0915

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49894
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.512
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00  12.00   0.50   15.00    --   -4.88 -78.00-104.00   86
  2  ω    -28.00   2.00   0.50   15.00    --   -4.88  78.00  21.00   60
  3  ω    -42.00 -10.00   0.50   15.00    --    5.35 -78.00-104.00   64
  4  ω    -23.00  20.00   0.50   15.00    --   -4.88 -99.00 -30.00   86
  5  ω    -23.00   2.00   0.50   15.00    --   -4.88 -99.00-150.00   50
  6  ω    -22.00  12.00   0.50   15.00    --   -4.88 -99.00  90.00   68
  7  ω    -22.00  35.00   0.50   15.00    --    5.35 -99.00  30.00  114
  8  ω    -19.00  31.00   0.50   15.00    --    5.35 -99.00-180.00  100
  9  ω     -1.00  39.00   0.50   15.00    --    5.35 -99.00 -60.00   80
 10  ω    -14.00  18.00   0.50   15.00    --    5.35 -38.00-180.00   64
 11  ω    -61.00 -17.00   0.50   15.00    --    5.35 -38.00-180.00   88
 12  ω    -67.00 -11.00   0.50   15.00    --    5.35 -38.00  90.00  112
 13  ω    -23.00  30.00   0.50   15.00    --    5.35 -99.00 150.00  106
;
_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      -0.0212734000
_diffrn_orient_matrix_UB_12      -0.0069461000
_diffrn_orient_matrix_UB_13      0.0196394000
_diffrn_orient_matrix_UB_21      -0.0184357500
_diffrn_orient_matrix_UB_22      0.0370758500
_diffrn_orient_matrix_UB_23      -0.0173812000
_diffrn_orient_matrix_UB_31      -0.0116004000
_diffrn_orient_matrix_UB_32      -0.0460845000
_diffrn_orient_matrix_UB_33      -0.0169062000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_diffrn_special_details          none
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5391
_reflns_number_total             5911
_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 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.041
_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)+(0.0468P)²+6.2852P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0943
_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 Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C27(H27A,H27B), C34(H34A,H34B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C3(H3)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C14(H14A,H14B,H14C), C16(H16A,H16B,
 H16C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C19(H19A,H19B,H19C), C20(H20A,
 H20B,H20C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C36(H36A,H36B,H36C),
 C38(H38A,H38B,H38C), C28(H28A,H28B,H28C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.500000 0.27564(3) 0.250000 0.01693(9) Uani 1 2 d S T P . .
O5 O 0.69085(5) 0.01759(10) 0.50036(5) 0.0386(3) Uani 1 1 d . . . . .
C11 C 0.60609(5) 0.51116(11) 0.24114(6) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.57648(5) 0.04143(11) 0.33193(5) 0.0176(3) Uani 1 1 d . . . . .
C10 C 0.63599(6) 0.56819(12) 0.28803(6) 0.0229(3) Uani 1 1 d . . . . .
H10 H 0.639940 0.647280 0.285019 0.027 Uiso 1 1 calc R U . . .
C12 C 0.59907(5) 0.39380(11) 0.24746(6) 0.0172(3) Uani 1 1 d . . . . .
C21 C 0.52925(6) -0.01807(11) 0.36202(6) 0.0198(3) Uani 1 1 d . . . . .
C3 C 0.62239(6) -0.01798(11) 0.31332(6) 0.0207(3) Uani 1 1 d . . . . .
H3 H 0.622744 -0.097221 0.317975 0.025 Uiso 1 1 calc R U . . .
C1 C 0.57584(5) 0.15932(11) 0.32290(5) 0.0167(3) Uani 1 1 d . . . . .
C8 C 0.65642(6) 0.39914(12) 0.34323(6) 0.0234(3) Uani 1 1 d . . . . .
C4 C 0.66775(6) 0.03143(12) 0.28834(6) 0.0236(3) Uani 1 1 d . . . . .
C6 C 0.62334(5) 0.21210(11) 0.30095(6) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.62574(5) 0.33826(11) 0.29772(6) 0.0188(3) Uani 1 1 d . . . . .
C5 C 0.66899(6) 0.14861(12) 0.28337(6) 0.0221(3) Uani 1 1 d . . . . .
C13 C 0.58435(6) 0.57288(12) 0.18414(6) 0.0229(3) Uani 1 1 d . . . . .
C22 C 0.54058(6) -0.14475(12) 0.36869(7) 0.0266(3) Uani 1 1 d . . . . .
H22A H 0.540667 -0.178843 0.329683 0.040 Uiso 1 1 calc R U . . .
H22B H 0.510385 -0.179233 0.389297 0.040 Uiso 1 1 calc R U . . .
H22C H 0.577927 -0.156932 0.391345 0.040 Uiso 1 1 calc R U . . .
C23 C 0.46988(6) -0.00507(12) 0.32680(6) 0.0223(3) Uani 1 1 d . . . . .
H23A H 0.460904 0.074841 0.321429 0.033 Uiso 1 1 calc R U . . .
H23B H 0.440690 -0.040831 0.348296 0.033 Uiso 1 1 calc R U . . .
H23C H 0.470281 -0.040964 0.288267 0.033 Uiso 1 1 calc R U . . .
C14 C 0.51899(6) 0.56089(12) 0.16904(7) 0.0263(3) Uani 1 1 d . . . . .
H14A H 0.508773 0.481128 0.166786 0.039 Uiso 1 1 calc R U . . .
H14B H 0.507493 0.596780 0.131065 0.039 Uiso 1 1 calc R U . . .
H14C H 0.499144 0.597128 0.199667 0.039 Uiso 1 1 calc R U . . .
C9 C 0.66028(6) 0.51577(12) 0.33884(6) 0.0258(3) Uani 1 1 d . . . . .
C16 C 0.59685(7) 0.69944(12) 0.18856(7) 0.0316(3) Uani 1 1 d . . . . .
H16A H 0.578032 0.731410 0.221082 0.047 Uiso 1 1 calc R U . . .
H16B H 0.582119 0.736121 0.151673 0.047 Uiso 1 1 calc R U . . .
H16C H 0.638372 0.711462 0.195722 0.047 Uiso 1 1 calc R U . . .
C15 C 0.61632(7) 0.52532(13) 0.13419(7) 0.0287(3) Uani 1 1 d . . . . .
H15A H 0.657474 0.540518 0.142506 0.043 Uiso 1 1 calc R U . . .
H15B H 0.601821 0.561024 0.096966 0.043 Uiso 1 1 calc R U . . .
H15C H 0.610039 0.444102 0.131270 0.043 Uiso 1 1 calc R U . . .
C24 C 0.52862(7) 0.03009(13) 0.42439(6) 0.0258(3) Uani 1 1 d . . . . .
H24A H 0.564568 0.010732 0.448051 0.039 Uiso 1 1 calc R U . . .
H24B H 0.496204 -0.001686 0.442658 0.039 Uiso 1 1 calc R U . . .
H24C H 0.524686 0.111917 0.422183 0.039 Uiso 1 1 calc R U . . .
C19 C 0.71943(6) 0.20613(13) 0.26038(8) 0.0320(3) Uani 1 1 d . . . . .
H19A H 0.748897 0.221246 0.293073 0.048 Uiso 1 1 calc R U . . .
H19B H 0.706793 0.277049 0.241539 0.048 Uiso 1 1 calc R U . . .
H19C H 0.735391 0.157506 0.231565 0.048 Uiso 1 1 calc R U . . .
C20 C 0.71436(7) -0.04159(13) 0.26778(8) 0.0349(4) Uani 1 1 d . . . . .
H20A H 0.706991 -0.120203 0.277134 0.052 Uiso 1 1 calc R U . . .
H20B H 0.751617 -0.018702 0.287675 0.052 Uiso 1 1 calc R U . . .
H20C H 0.714758 -0.033304 0.225166 0.052 Uiso 1 1 calc R U . . .
C18 C 0.68611(7) 0.33947(14) 0.39625(7) 0.0347(4) Uani 1 1 d . . . . .
H18A H 0.673123 0.261289 0.396435 0.052 Uiso 1 1 calc R U . . .
H18B H 0.676740 0.376989 0.432195 0.052 Uiso 1 1 calc R U . . .
H18C H 0.727722 0.341425 0.394528 0.052 Uiso 1 1 calc R U . . .
C17 C 0.69063(8) 0.58551(14) 0.38793(8) 0.0399(4) Uani 1 1 d . . . . .
H17A H 0.693020 0.663587 0.374915 0.060 Uiso 1 1 calc R U . . .
H17B H 0.729404 0.555948 0.398247 0.060 Uiso 1 1 calc R U . . .
H17C H 0.669109 0.582180 0.422440 0.060 Uiso 1 1 calc R U . . .
C33 C 0.53377(8) 0.29374(15) 0.01002(7) 0.0407(4) Uani 1 1 d . . . . .
H33A H 0.533442 0.340811 -0.025701 0.049 Uiso 1 1 calc R U . . .
H33B H 0.510905 0.225244 -0.000041 0.049 Uiso 1 1 calc R U . . .
C27 C 0.72174(8) 0.01157(17) 0.45043(8) 0.0435(4) Uani 1 1 d . . . . .
H27A H 0.757548 0.055947 0.457151 0.052 Uiso 1 1 calc R U . . .
H27B H 0.698340 0.042412 0.415556 0.052 Uiso 1 1 calc R U . . .
C36 C 0.64721(7) 0.17534(16) 0.11382(9) 0.0436(4) Uani 1 1 d . . . . .
H36A H 0.665505 0.126000 0.086980 0.065 Uiso 1 1 calc R U . . .
H36B H 0.643150 0.135339 0.150619 0.065 Uiso 1 1 calc R U . . .
H36C H 0.670960 0.242316 0.122133 0.065 Uiso 1 1 calc R U . . .
C38 C 0.45161(8) 0.38402(16) 0.04095(8) 0.0434(4) Uani 1 1 d . . . . .
H38A H 0.448388 0.434989 0.007118 0.065 Uiso 1 1 calc R U . . .
H38B H 0.437073 0.421400 0.074604 0.065 Uiso 1 1 calc R U . . .
H38C H 0.429032 0.316138 0.031035 0.065 Uiso 1 1 calc R U . . .
C34 C 0.59395(8) 0.26306(16) 0.03232(7) 0.0412(4) Uani 1 1 d . . . . .
H34A H 0.610511 0.212643 0.004084 0.049 Uiso 1 1 calc R U . . .
H34B H 0.618059 0.331302 0.037423 0.049 Uiso 1 1 calc R U . . .
C28 C 0.73556(10) -0.10915(19) 0.44039(10) 0.0596(6) Uani 1 1 d . . . . .
H28A H 0.756786 -0.115453 0.405782 0.089 Uiso 1 1 calc R U . . .
H28B H 0.699870 -0.152356 0.433863 0.089 Uiso 1 1 calc R U . . .
H28C H 0.759066 -0.138646 0.474945 0.089 Uiso 1 1 calc R U . . .
Li1 Li 0.53405(10) 0.2787(2) 0.13405(10) 0.0257(5) Uani 1 1 d . . . . .
O1 O 0.53012(4) 0.22333(7) 0.33284(4) 0.0182(2) Uani 1 1 d . . . . .
O2 O 0.56613(4) 0.33282(7) 0.20712(4) 0.0182(2) Uani 1 1 d . . . . .
O3 O 0.51023(5) 0.35430(10) 0.05563(4) 0.0333(3) Uani 1 1 d . . . . .
O4 O 0.59200(5) 0.20786(10) 0.08727(5) 0.0336(3) Uani 1 1 d . . . . .
C26 C 0.67114(8) 0.12787(15) 0.50857(8) 0.0396(4) Uani 1 1 d . . . . .
H26A H 0.645147 0.151471 0.473824 0.048 Uiso 1 1 calc R U . . .
H26B H 0.704058 0.180354 0.513216 0.048 Uiso 1 1 calc R U . . .
C25 C 0.63988(10) 0.1307(2) 0.56234(10) 0.0608(6) Uani 1 1 d . . . . .
H25A H 0.608090 0.076905 0.557972 0.091 Uiso 1 1 calc R U . . .
H25B H 0.624738 0.206381 0.567451 0.091 Uiso 1 1 calc R U . . .
H25C H 0.666318 0.110789 0.596834 0.091 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 O1 2.0481(9) 2_655 ?
V1 O1 2.0481(9) . ?
V1 O2 2.0348(9) . ?
V1 O2 2.0348(9) 2_655 ?
O5 C27 1.415(2) . ?
O5 C26 1.412(2) . ?
C11 C10 1.3946(19) . ?
C11 C12 1.4171(18) . ?
C11 C13 1.5360(19) . ?
C2 C21 1.5356(18) . ?
C2 C3 1.3908(19) . ?
C2 C1 1.4195(18) . ?
C10 H10 0.9500 . ?
C10 C9 1.388(2) . ?
C12 C7 1.4139(18) . ?
C12 O2 1.3511(16) . ?
C21 C22 1.5373(19) . ?
C21 C23 1.5407(18) . ?
C21 C24 1.5382(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(2) . ?
C1 C6 1.4147(18) . ?
C1 O1 1.3530(16) . ?
C8 C7 1.4033(19) . ?
C8 C9 1.397(2) . ?
C8 C18 1.511(2) . ?
C4 C5 1.401(2) . ?
C4 C20 1.509(2) . ?
C6 C7 1.5062(18) . ?
C6 C5 1.4025(19) . ?
C5 C19 1.507(2) . ?
C13 C14 1.5408(19) . ?
C13 C16 1.5373(19) . ?
C13 C15 1.537(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C9 C17 1.513(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.494(3) . ?
C33 O3 1.425(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.497(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36 O4 1.424(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 O3 1.424(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 O4 1.423(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Li1 O1 1.872(2) 2_655 ?
Li1 O2 1.874(2) . ?
Li1 O3 2.032(3) . ?
Li1 O4 2.000(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.495(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 O1 144.57(5) . 2_655 ?
O2 V1 O1 109.93(4) . . ?
O2 V1 O1 109.92(4) 2_655 2_655 ?
O2 V1 O1 82.12(3) 2_655 . ?
O2 V1 O1 82.12(3) . 2_655 ?
O2 V1 O2 140.88(5) 2_655 . ?
C26 O5 C27 110.87(14) . . ?
C10 C11 C12 117.18(12) . . ?
C10 C11 C13 120.96(12) . . ?
C12 C11 C13 121.80(12) . . ?
C3 C2 C21 121.22(12) . . ?
C3 C2 C1 117.12(12) . . ?
C1 C2 C21 121.65(12) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 C11 123.61(13) . . ?
C9 C10 H10 118.2 . . ?
C7 C12 C11 119.90(12) . . ?
O2 C12 C11 121.68(12) . . ?
O2 C12 C7 118.41(11) . . ?
C2 C21 C22 111.87(11) . . ?
C2 C21 C23 111.90(10) . . ?
C2 C21 C24 108.64(11) . . ?
C22 C21 C23 106.72(11) . . ?
C22 C21 C24 107.01(11) . . ?
C24 C21 C23 110.60(12) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 C2 124.01(13) . . ?
C4 C3 H3 118.0 . . ?
C6 C1 C2 119.64(12) . . ?
O1 C1 C2 121.99(11) . . ?
O1 C1 C6 118.33(11) . . ?
C7 C8 C18 120.60(13) . . ?
C9 C8 C7 119.53(13) . . ?
C9 C8 C18 119.86(13) . . ?
C3 C4 C5 118.63(13) . . ?
C3 C4 C20 119.55(13) . . ?
C5 C4 C20 121.83(13) . . ?
C1 C6 C7 119.72(12) . . ?
C5 C6 C1 120.88(12) . . ?
C5 C6 C7 119.39(12) . . ?
C12 C7 C6 119.42(11) . . ?
C8 C7 C12 120.63(12) . . ?
C8 C7 C6 119.88(12) . . ?
C4 C5 C6 119.42(12) . . ?
C4 C5 C19 120.33(13) . . ?
C6 C5 C19 120.24(13) . . ?
C11 C13 C14 112.32(11) . . ?
C11 C13 C16 111.70(12) . . ?
C11 C13 C15 108.02(11) . . ?
C16 C13 C14 106.48(12) . . ?
C16 C13 C15 107.82(12) . . ?
C15 C13 C14 110.42(12) . . ?
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 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C9 C8 118.94(13) . . ?
C10 C9 C17 119.59(13) . . ?
C8 C9 C17 121.47(14) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C5 C19 H19B 109.5 . . ?
C5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.3 . . ?
C34 C33 H33B 110.3 . . ?
O3 C33 H33A 110.3 . . ?
O3 C33 H33B 110.3 . . ?
O3 C33 C34 107.30(13) . . ?
O5 C27 H27A 110.1 . . ?
O5 C27 H27B 110.1 . . ?
O5 C27 C28 108.01(17) . . ?
H27A C27 H27B 108.4 . . ?
C28 C27 H27A 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
C33 C34 H34A 110.2 . . ?
C33 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
O4 C34 C33 107.38(13) . . ?
O4 C34 H34A 110.2 . . ?
O4 C34 H34B 110.2 . . ?
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 . . ?
O1 Li1 O2 91.46(11) 2_655 . ?
O1 Li1 O3 110.76(13) 2_655 . ?
O1 Li1 O4 133.31(14) 2_655 . ?
O2 Li1 O3 132.97(14) . . ?
O2 Li1 O4 112.97(13) . . ?
O4 Li1 O3 81.65(10) . . ?
C1 O1 V1 102.64(7) . . ?
C1 O1 Li1 161.69(11) . 2_655 ?
Li1 O1 V1 93.01(8) 2_655 . ?
C12 O2 V1 105.11(7) . . ?
C12 O2 Li1 160.27(11) . . ?
Li1 O2 V1 93.39(8) . . ?
C33 O3 Li1 109.22(12) . . ?
C38 O3 C33 112.98(13) . . ?
C38 O3 Li1 119.20(12) . . ?
C36 O4 Li1 121.59(12) . . ?
C34 O4 C36 113.02(13) . . ?
C34 O4 Li1 111.28(12) . . ?
O5 C26 H26A 109.9 . . ?
O5 C26 H26B 109.9 . . ?
O5 C26 C25 109.00(16) . . ?
H26A C26 H26B 108.3 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
C11 C10 C9 C8 2.0(2) . . . . ?
C11 C10 C9 C17 -178.46(14) . . . . ?
C11 C12 C7 C8 3.76(19) . . . . ?
C11 C12 C7 C6 -173.43(12) . . . . ?
C11 C12 O2 V1 -114.82(11) . . . . ?
C11 C12 O2 Li1 44.4(4) . . . . ?
C2 C3 C4 C5 2.5(2) . . . . ?
C2 C3 C4 C20 -177.91(13) . . . . ?
C2 C1 C6 C7 -173.17(11) . . . . ?
C2 C1 C6 C5 5.35(19) . . . . ?
C2 C1 O1 V1 -112.53(11) . . . . ?
C2 C1 O1 Li1 35.6(4) . . . 2_655 ?
C10 C11 C12 C7 -4.89(19) . . . . ?
C10 C11 C12 O2 173.49(12) . . . . ?
C10 C11 C13 C14 -122.83(14) . . . . ?
C10 C11 C13 C16 -3.26(18) . . . . ?
C10 C11 C13 C15 115.16(14) . . . . ?
C12 C11 C10 C9 2.1(2) . . . . ?
C12 C11 C13 C14 60.09(17) . . . . ?
C12 C11 C13 C16 179.66(12) . . . . ?
C12 C11 C13 C15 -61.92(16) . . . . ?
C21 C2 C3 C4 -176.92(12) . . . . ?
C21 C2 C1 C6 173.06(11) . . . . ?
C21 C2 C1 O1 -9.13(18) . . . . ?
C3 C2 C21 C22 0.86(17) . . . . ?
C3 C2 C21 C23 -118.84(13) . . . . ?
C3 C2 C21 C24 118.77(13) . . . . ?
C3 C2 C1 C6 -5.78(18) . . . . ?
C3 C2 C1 O1 172.02(11) . . . . ?
C3 C4 C5 C6 -3.1(2) . . . . ?
C3 C4 C5 C19 175.80(13) . . . . ?
C1 C2 C21 C22 -177.94(12) . . . . ?
C1 C2 C21 C23 62.36(16) . . . . ?
C1 C2 C21 C24 -60.03(15) . . . . ?
C1 C2 C3 C4 1.93(19) . . . . ?
C1 C6 C7 C12 -86.60(16) . . . . ?
C1 C6 C7 C8 96.19(15) . . . . ?
C1 C6 C5 C4 -0.8(2) . . . . ?
C1 C6 C5 C19 -179.68(13) . . . . ?
C6 C1 O1 V1 65.30(12) . . . . ?
C6 C1 O1 Li1 -146.5(3) . . . 2_655 ?
C7 C12 O2 V1 63.58(12) . . . . ?
C7 C12 O2 Li1 -137.2(3) . . . . ?
C7 C8 C9 C10 -3.2(2) . . . . ?
C7 C8 C9 C17 177.25(14) . . . . ?
C7 C6 C5 C4 177.73(12) . . . . ?
C7 C6 C5 C19 -1.2(2) . . . . ?
C5 C6 C7 C12 94.86(15) . . . . ?
C5 C6 C7 C8 -82.36(17) . . . . ?
C13 C11 C10 C9 -175.13(13) . . . . ?
C13 C11 C12 C7 172.30(12) . . . . ?
C13 C11 C12 O2 -9.32(19) . . . . ?
C9 C8 C7 C12 0.4(2) . . . . ?
C9 C8 C7 C6 177.56(13) . . . . ?
C20 C4 C5 C6 177.37(13) . . . . ?
C20 C4 C5 C19 -3.7(2) . . . . ?
C18 C8 C7 C12 -178.53(13) . . . . ?
C18 C8 C7 C6 -1.3(2) . . . . ?
C18 C8 C9 C10 175.72(14) . . . . ?
C18 C8 C9 C17 -3.8(2) . . . . ?
C33 C34 O4 C36 -179.19(14) . . . . ?
C33 C34 O4 Li1 -38.27(17) . . . . ?
C27 O5 C26 C25 -178.86(16) . . . . ?
C34 C33 O3 C38 -177.12(13) . . . . ?
C34 C33 O3 Li1 -41.97(16) . . . . ?
O1 C1 C6 C7 8.94(17) . . . . ?
O1 C1 C6 C5 -172.54(11) . . . . ?
O1 Li1 O2 V1 0.81(9) 2_655 . . . ?
O1 Li1 O2 C12 -159.1(3) 2_655 . . . ?
O2 C12 C7 C8 -174.66(12) . . . . ?
O2 C12 C7 C6 8.14(18) . . . . ?
O3 C33 C34 O4 52.79(17) . . . . ?
O3 Li1 O2 V1 121.36(17) . . . . ?
O3 Li1 O2 C12 -38.5(5) . . . . ?
O4 Li1 O2 V1 -138.31(11) . . . . ?
O4 Li1 O2 C12 61.8(4) . . . . ?
C26 O5 C27 C28 -173.72(16) . . . . ?


_olex2_exptl_crystal_mounting_method 'nylon loop'
_olex2_submission_original_sample_id 'vanadium biphenolate'
_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 1.446
_oxdiff_exptl_absorpt_empirical_full_min 0.784
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
