# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_vl705bc
_database_code_depnum_ccdc_archive 'CCDC 2283605'
loop_
_audit_author_name
_audit_author_address
'Marek Belis'
;Ghent University
Belgium
;
_audit_update_record             
;
2023-07-21 deposited with the CCDC.	2024-02-21 downloaded from the CCDC.
;
_audit_creation_date             2023-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 O2'
_chemical_formula_sum            'C19 H22 O2'
_chemical_formula_weight         282.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H19 O2'
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'

_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                   11.8092(3)
_cell_length_b                   6.61169(13)
_cell_length_c                   18.3462(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.755(2)
_cell_angle_gamma                90
_cell_volume                     1430.79(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7491
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.8740
_cell_measurement_theta_min      4.3350
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 -2 10 0.0446
-1 -4 0 0.1416
-7 0 -2 0.0389
-5 0 10 0.0073
1 4 0 0.1811
5 0 -10 0.0980
-1 1 -11 0.1163
-2 -2 11 0.0396
7 0 2 0.0718

_exptl_crystal_preparation       Synthesis
_exptl_crystal_recrystallization_method 'Hexane diffusion in chloroforom'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.112
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
-2.6282 -1.5760 10.4800 0.2829 -0.0381 0.9584
-0.9318 -4.2600 -0.0565 -0.1187 -0.9028 0.4134
-7.4855 -0.2950 -1.8721 -0.8825 0.1151 0.4560
-4.5366 0.4764 9.8369 0.0583 0.4516 0.8903
1.0338 4.2527 -0.1631 0.1175 0.8934 -0.4336
4.6314 -0.0296 -9.8249 -0.0458 -0.3567 -0.9331
-0.5434 1.4263 -11.1437 -0.6500 0.0843 -0.7553
-1.5636 -1.5503 10.9381 0.4187 -0.0538 0.9065
7.4741 0.2816 1.9673 0.8864 -0.1156 -0.4483

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13957
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.902
_diffrn_reflns_theta_min         4.359
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -6.00   1.00    1.00    --  -41.55 125.00 150.00   81
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.55 -38.00   0.00   99
  3  ω    -21.00  74.00   1.00    1.00    --   41.55 -77.00 -60.00   95
  4  ω     27.00  96.00   1.00    1.00    --   41.55-125.00-120.00   69
  5  ω     30.00 139.00   1.00    5.00    --  106.01 -77.00  30.00  109
  6  ω     34.00 135.00   1.00    5.00    --  106.01 -61.00-120.00  101
  7  ω     33.00 132.00   1.00    5.00    --  106.01 -45.00 120.00   99
  8  ω     33.00 132.00   1.00    5.00    --  106.01 -45.00   0.00   99
  9  ω     24.00 159.00   1.00    5.00    --  106.01 -15.00-120.00  135
 10  ω   -114.00 -13.00   1.00    1.00    --  -41.55 -57.00-120.00  101
 11  ω   -114.00 -13.00   1.00    1.00    --  -41.55 -57.00 120.00  101
 12  ω     53.00 178.00   1.00    5.00    --  106.01  15.00 -30.00  125
 13  ω     35.00 112.00   1.00    5.00    --  106.01-125.00 -90.00   77
 14  ω     78.00 178.00   1.00    5.00    --  106.01  30.00 150.00  100
 15  ω     78.00 178.00   1.00    5.00    --  106.01  30.00  60.00  100
 16  ω    -87.00  -6.00   1.00    1.00    --  -41.55 125.00  30.00   81
 17  ω   -114.00 -13.00   1.00    1.00    --  -41.55 -57.00 -60.00  101
 18  ω     77.00 102.00   1.00    5.00    --  106.01  61.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1042665000
_diffrn_orient_matrix_UB_12      0.0043457000
_diffrn_orient_matrix_UB_13      0.0537995000
_diffrn_orient_matrix_UB_21      -0.0294207000
_diffrn_orient_matrix_UB_22      0.2180706000
_diffrn_orient_matrix_UB_23      0.0217785000
_diffrn_orient_matrix_UB_31      -0.0729133000
_diffrn_orient_matrix_UB_32      -0.0818925000
_diffrn_orient_matrix_UB_33      0.0608484000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2610
_reflns_number_total             2868
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2868
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0405
_refine_ls_restrained_S_all      1.035
_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)+(0.0620P)²+0.4661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1118
_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:
 C8(H8), C10(H10), C12(H12), C14(H14), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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
C1 C 0.57112(10) 0.16329(18) 0.64282(7) 0.0212(3) Uani 1 1 d . . . . .
C2 C 0.42368(10) 0.30222(18) 0.56167(7) 0.0209(3) Uani 1 1 d . . . . .
C3 C 0.35703(11) 0.2581(2) 0.49941(7) 0.0245(3) Uani 1 1 d . . . . .
H3 H 0.355452 0.125186 0.479677 0.029 Uiso 1 1 calc R U . . .
C4 C 0.29279(11) 0.4110(2) 0.46648(7) 0.0268(3) Uani 1 1 d . . . . .
H4 H 0.245975 0.382948 0.424132 0.032 Uiso 1 1 calc R U . . .
C5 C 0.29670(11) 0.6058(2) 0.49531(7) 0.0261(3) Uani 1 1 d . . . . .
H5 H 0.252852 0.710887 0.472648 0.031 Uiso 1 1 calc R U . . .
C6 C 0.36503(11) 0.64580(19) 0.55737(7) 0.0232(3) Uani 1 1 d . . . . .
H6 H 0.368076 0.779360 0.576454 0.028 Uiso 1 1 calc R U . . .
C7 C 0.42925(10) 0.49412(18) 0.59227(7) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.50005(10) 0.53496(17) 0.66039(6) 0.0182(2) Uani 1 1 d . . . . .
H8 H 0.544744 0.662577 0.656300 0.022 Uiso 1 1 calc R U . . .
C9 C 0.43820(10) 0.52529(17) 0.73514(6) 0.0181(3) Uani 1 1 d . . . . .
C10 C 0.46752(10) 0.70220(17) 0.78631(6) 0.0195(3) Uani 1 1 d . . . . .
H10 H 0.428307 0.832052 0.773037 0.023 Uiso 1 1 calc R U . . .
C11 C 0.46302(10) 0.64090(18) 0.86929(7) 0.0218(3) Uani 1 1 d . . . . .
C12 C 0.58632(10) 0.56322(19) 0.86156(7) 0.0223(3) Uani 1 1 d . . . . .
H12 H 0.638516 0.583616 0.905491 0.027 Uiso 1 1 calc R U . . .
C13 C 0.58610(11) 0.35001(18) 0.82942(7) 0.0222(3) Uani 1 1 d . . . . .
H13A H 0.557366 0.253840 0.865533 0.027 Uiso 1 1 calc R U . . .
H13B H 0.664821 0.310596 0.819655 0.027 Uiso 1 1 calc R U . . .
C14 C 0.51196(10) 0.33503(17) 0.75794(6) 0.0191(3) Uani 1 1 d . . . . .
H14 H 0.464609 0.209590 0.757282 0.023 Uiso 1 1 calc R U . . .
C15 C 0.57643(10) 0.35609(17) 0.68557(6) 0.0193(3) Uani 1 1 d . . . . .
H15 H 0.656569 0.400689 0.695637 0.023 Uiso 1 1 calc R U . . .
C16 C 0.31082(10) 0.49185(18) 0.72464(7) 0.0213(3) Uani 1 1 d . . . . .
H16A H 0.276512 0.606305 0.697774 0.032 Uiso 1 1 calc R U . . .
H16B H 0.277568 0.480834 0.772399 0.032 Uiso 1 1 calc R U . . .
H16C H 0.296432 0.366914 0.696980 0.032 Uiso 1 1 calc R U . . .
C17 C 0.59835(10) 0.71986(18) 0.79986(7) 0.0213(3) Uani 1 1 d . . . . .
H17A H 0.642598 0.671374 0.758839 0.026 Uiso 1 1 calc R U . . .
H17B H 0.624508 0.854781 0.816948 0.026 Uiso 1 1 calc R U . . .
C18 C 0.37657(11) 0.4902(2) 0.89630(7) 0.0255(3) Uani 1 1 d . . . . .
H18A H 0.376583 0.368362 0.865885 0.038 Uiso 1 1 calc R U . . .
H18B H 0.300948 0.551582 0.893283 0.038 Uiso 1 1 calc R U . . .
H18C H 0.396649 0.453916 0.947078 0.038 Uiso 1 1 calc R U . . .
C19 C 0.45909(12) 0.8292(2) 0.91780(7) 0.0278(3) Uani 1 1 d . . . . .
H19A H 0.472522 0.789966 0.968992 0.042 Uiso 1 1 calc R U . . .
H19B H 0.384441 0.893276 0.911352 0.042 Uiso 1 1 calc R U . . .
H19C H 0.517778 0.924843 0.904062 0.042 Uiso 1 1 calc R U . . .
O1 O 0.63326(8) 0.02162(14) 0.65551(5) 0.0275(2) Uani 1 1 d . . . . .
O2 O 0.48681(8) 0.13830(13) 0.59025(5) 0.0239(2) Uani 1 1 d . . . . .


_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
C1 C15 1.4964(16) . ?
C1 O1 1.2057(16) . ?
C1 O2 1.3625(15) . ?
C2 C3 1.3867(17) . ?
C2 C7 1.3876(17) . ?
C2 O2 1.4028(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.3855(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.3889(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.3943(17) . ?
C7 C8 1.4946(16) . ?
C8 H8 1.0000 . ?
C8 C9 1.5856(17) . ?
C8 C15 1.5445(15) . ?
C9 C10 1.5291(15) . ?
C9 C14 1.5752(15) . ?
C9 C16 1.5234(16) . ?
C10 H10 1.0000 . ?
C10 C11 1.5788(17) . ?
C10 C17 1.5575(16) . ?
C11 C12 1.5568(17) . ?
C11 C18 1.5262(17) . ?
C11 C19 1.5324(17) . ?
C12 H12 1.0000 . ?
C12 C13 1.5280(17) . ?
C12 C17 1.5458(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5445(16) . ?
C14 H14 1.0000 . ?
C14 C15 1.5682(17) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 C1 C15 123.43(11) . . ?
O1 C1 O2 117.37(11) . . ?
O2 C1 C15 119.02(10) . . ?
C3 C2 C7 122.66(12) . . ?
C3 C2 O2 114.56(11) . . ?
C7 C2 O2 122.77(11) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.86(12) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.15(11) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.65(12) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.43(12) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 C6 117.24(11) . . ?
C2 C7 C8 121.15(11) . . ?
C6 C7 C8 121.61(11) . . ?
C7 C8 H8 111.5 . . ?
C7 C8 C9 116.97(10) . . ?
C7 C8 C15 114.01(10) . . ?
C9 C8 H8 111.5 . . ?
C15 C8 H8 111.5 . . ?
C15 C8 C9 89.84(8) . . ?
C10 C9 C8 113.58(9) . . ?
C10 C9 C14 109.98(9) . . ?
C14 C9 C8 89.43(8) . . ?
C16 C9 C8 112.93(9) . . ?
C16 C9 C10 112.44(10) . . ?
C16 C9 C14 116.60(9) . . ?
C9 C10 H10 114.7 . . ?
C9 C10 C11 112.25(9) . . ?
C9 C10 C17 110.43(10) . . ?
C11 C10 H10 114.7 . . ?
C17 C10 H10 114.7 . . ?
C17 C10 C11 86.81(9) . . ?
C12 C11 C10 85.52(9) . . ?
C18 C11 C10 122.32(10) . . ?
C18 C11 C12 117.22(10) . . ?
C18 C11 C19 107.61(11) . . ?
C19 C11 C10 110.78(10) . . ?
C19 C11 C12 112.06(10) . . ?
C11 C12 H12 115.2 . . ?
C13 C12 C11 110.81(10) . . ?
C13 C12 H12 115.2 . . ?
C13 C12 C17 109.51(10) . . ?
C17 C12 C11 87.99(9) . . ?
C17 C12 H12 115.2 . . ?
C12 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C12 C13 C14 112.16(9) . . ?
H13A C13 H13B 107.9 . . ?
C14 C13 H13A 109.2 . . ?
C14 C13 H13B 109.2 . . ?
C9 C14 H14 110.9 . . ?
C13 C14 C9 117.26(9) . . ?
C13 C14 H14 110.9 . . ?
C13 C14 C15 115.77(10) . . ?
C15 C14 C9 89.36(8) . . ?
C15 C14 H14 110.9 . . ?
C1 C15 C8 119.11(10) . . ?
C1 C15 C14 110.99(10) . . ?
C1 C15 H15 111.3 . . ?
C8 C15 C14 91.20(9) . . ?
C8 C15 H15 111.3 . . ?
C14 C15 H15 111.3 . . ?
C9 C16 H16A 109.5 . . ?
C9 C16 H16B 109.5 . . ?
C9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 114.2 . . ?
C10 C17 H17B 114.2 . . ?
C12 C17 C10 86.63(9) . . ?
C12 C17 H17A 114.2 . . ?
C12 C17 H17B 114.2 . . ?
H17A C17 H17B 111.4 . . ?
C11 C18 H18A 109.5 . . ?
C11 C18 H18B 109.5 . . ?
C11 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 O2 C2 121.87(9) . . ?

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
C2 C3 C4 C5 0.8(2) . . . . ?
C2 C7 C8 C9 -94.78(14) . . . . ?
C2 C7 C8 C15 8.12(16) . . . . ?
C3 C2 C7 C6 -0.57(19) . . . . ?
C3 C2 C7 C8 178.61(11) . . . . ?
C3 C2 O2 C1 168.04(11) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C7 -0.8(2) . . . . ?
C5 C6 C7 C2 1.13(19) . . . . ?
C5 C6 C7 C8 -178.04(11) . . . . ?
C6 C7 C8 C9 84.36(14) . . . . ?
C6 C7 C8 C15 -172.74(11) . . . . ?
C7 C2 C3 C4 -0.37(19) . . . . ?
C7 C2 O2 C1 -10.65(18) . . . . ?
C7 C8 C9 C10 -134.38(11) . . . . ?
C7 C8 C9 C14 113.99(10) . . . . ?
C7 C8 C9 C16 -4.83(14) . . . . ?
C7 C8 C15 C1 -1.64(16) . . . . ?
C7 C8 C15 C14 -116.59(10) . . . . ?
C8 C9 C10 C11 -149.52(10) . . . . ?
C8 C9 C10 C17 -54.46(12) . . . . ?
C8 C9 C14 C13 121.94(11) . . . . ?
C8 C9 C14 C15 3.04(8) . . . . ?
C9 C8 C15 C1 118.05(11) . . . . ?
C9 C8 C15 C14 3.10(8) . . . . ?
C9 C10 C11 C12 84.18(10) . . . . ?
C9 C10 C11 C18 -35.38(16) . . . . ?
C9 C10 C11 C19 -163.91(10) . . . . ?
C9 C10 C17 C12 -85.80(10) . . . . ?
C9 C14 C15 C1 -125.07(10) . . . . ?
C9 C14 C15 C8 -3.12(8) . . . . ?
C10 C9 C14 C13 6.97(14) . . . . ?
C10 C9 C14 C15 -111.93(10) . . . . ?
C10 C11 C12 C13 -83.34(10) . . . . ?
C10 C11 C12 C17 26.80(8) . . . . ?
C11 C10 C17 C12 26.77(8) . . . . ?
C11 C12 C13 C14 52.25(14) . . . . ?
C11 C12 C17 C10 -27.15(9) . . . . ?
C12 C13 C14 C9 -7.46(15) . . . . ?
C12 C13 C14 C15 96.13(12) . . . . ?
C13 C12 C17 C10 84.24(10) . . . . ?
C13 C14 C15 C1 114.72(11) . . . . ?
C13 C14 C15 C8 -123.33(10) . . . . ?
C14 C9 C10 C11 -51.05(13) . . . . ?
C14 C9 C10 C17 44.01(13) . . . . ?
C15 C1 O2 C2 16.97(17) . . . . ?
C15 C8 C9 C10 108.54(10) . . . . ?
C15 C8 C9 C14 -3.08(8) . . . . ?
C15 C8 C9 C16 -121.90(10) . . . . ?
C16 C9 C10 C11 80.68(12) . . . . ?
C16 C9 C10 C17 175.74(10) . . . . ?
C16 C9 C14 C13 -122.55(11) . . . . ?
C16 C9 C14 C15 118.55(10) . . . . ?
C17 C10 C11 C12 -26.61(8) . . . . ?
C17 C10 C11 C18 -146.17(12) . . . . ?
C17 C10 C11 C19 85.31(11) . . . . ?
C17 C12 C13 C14 -43.20(14) . . . . ?
C18 C11 C12 C13 40.91(14) . . . . ?
C18 C11 C12 C17 151.04(11) . . . . ?
C19 C11 C12 C13 166.04(10) . . . . ?
C19 C11 C12 C17 -83.82(11) . . . . ?
O1 C1 C15 C8 174.58(12) . . . . ?
O1 C1 C15 C14 -81.57(15) . . . . ?
O1 C1 O2 C2 -167.85(11) . . . . ?
O2 C1 C15 C8 -10.55(17) . . . . ?
O2 C1 C15 C14 93.29(13) . . . . ?
O2 C2 C3 C4 -179.05(11) . . . . ?
O2 C2 C7 C6 178.01(11) . . . . ?
O2 C2 C7 C8 -2.81(19) . . . . ?

_olex2_date_sample_data_collection 2023-04-28
_olex2_exptl_crystal_mounting_method 'Litho loop'
_olex2_submission_original_sample_id VL705BC
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.584
_oxdiff_exptl_absorpt_empirical_full_min 0.418
