# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_225
_database_code_depnum_ccdc_archive 'CCDC 2243885'
loop_
_audit_author_name
_audit_author_address
'Erwann Jeanneau'
;universite de Lyon
France
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H26 O3'
_chemical_formula_sum            'C18 H26 O3'
_chemical_formula_weight         290.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C18 H26 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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.1710(9)
_cell_length_b                   7.8602(3)
_cell_length_c                   8.8261(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.465(3)
_cell_angle_gamma                90
_cell_volume                     1597.28(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15520
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      66.9290
_cell_measurement_theta_min      5.7510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 2 0 0.0473
-14 -2 1 0.0515
13 1 -3 0.1260
-5 -2 -5 0.2193
5 2 5 0.1903
-11 3 -1 0.0344
11 -3 1 0.0575
4 -3 -4 0.1891
0 5 -1 0.0450
0 -4 4 0.1835
0 -5 1 0.0962
0 3 -5 0.1623
13 3 0 0.0338
8 0 -5 0.1723

_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.103
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
14.0151 1.8074 -0.0967 0.0252 0.9676 -0.2512
-14.2281 -1.6662 0.5564 -0.0259 -0.9854 0.1681
13.2990 0.5877 -3.1536 0.0257 0.9391 0.3427
-4.5543 -2.2898 -4.5922 -0.0055 -0.2828 0.9592
4.5745 2.2909 4.5879 0.0055 0.2843 -0.9587
-11.0800 3.2334 -0.8558 0.8524 -0.5228 -0.0089
11.0261 -3.3409 0.5568 -0.8506 0.5216 0.0660
4.4322 -3.2220 -4.2702 -0.3784 0.2298 0.8967
0.2367 4.9859 -1.2027 0.9412 0.2788 -0.1909
0.0398 -3.8292 3.7574 -0.9109 -0.2687 -0.3131
-0.2654 -5.0391 0.8809 -0.9290 -0.2753 0.2472
-0.2209 2.5038 -4.9487 0.7610 0.2237 0.6090
12.8040 2.6833 -0.4448 0.2259 0.9412 -0.2512
8.0342 -0.0684 -5.1572 0.1523 0.6260 0.7648

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.939
_diffrn_reflns_theta_max         66.939
_diffrn_reflns_theta_min         3.840
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4685
_diffrn_detector_type            Atlas
_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    -93.00 -17.00   1.00    5.00    --  -41.70 118.00 151.00   76
  2  ω     17.00 116.00   1.00    5.00    --   41.70  37.00  30.00   99
  3  ω    -33.00  66.00   1.00    5.00    --   41.70 -37.00 -30.00   99
  4  ω      1.00 122.00   1.00    5.00    --   41.70  19.00 -60.00  121
  5  ω     19.00  87.00   1.00   10.00    --   92.50-125.00 150.00   68
  6  ω     63.00 165.00   1.00   10.00    --   92.50  61.00 156.32  102
  7  ω     63.00 165.00   1.00   10.00    --   92.50  61.00 120.00  102
  8  ω     76.00 166.00   1.00   10.00    --   92.50 125.00-180.00   90
  9  ω     67.00 166.00   1.00   10.00    --   92.50  45.00  30.00   99
 10  ω     19.00  87.00   1.00   10.00    --   92.50-125.00  30.00   68
 11  ω     19.00 118.00   1.00   10.00    --   92.50 -45.00 -30.00   99
 12  ω     11.00 145.00   1.00   10.00    --   92.50 -15.00 150.00  134
 13  ω     67.00 166.00   1.00   10.00    --   92.50  45.00  60.00   99
 14  ω     64.00 169.00   1.00   10.00    --   92.50  30.00-150.00  105
 15  ω     63.00 165.00   1.00   10.00    --   92.50  61.00  30.00  102
 16  ω     11.00 128.00   1.00   10.00    --   92.50 -86.00 -88.36  117
 17  ω     19.00  87.00   1.00   10.00    --   92.50-125.00-150.00   68
 18  ω     76.00 166.00   1.00   10.00    --   92.50 125.00-120.00   90
 19  ω      9.00 128.00   1.00   10.00    --   92.50 -87.00  21.17  119
 20  ω     64.00 169.00   1.00   10.00    --   92.50  30.00-120.00  105
 21  ω     76.00 166.00   1.00   10.00    --   92.50 125.00  90.00   90
 22  ω     11.00 128.00   1.00   10.00    --   92.50 -85.00  66.99  117
 23  ω     76.00 166.00   1.00   10.00    --   92.50 125.00  60.00   90
 24  ω     12.00 127.00   1.00   10.00    --   92.50 -84.00  44.25  115
 25  ω      9.00 129.00   1.00   10.00    --   92.50 -88.00  93.04  120
 26  ω     67.00 166.00   1.00   10.00    --   92.50  45.00  90.00   99
 27  ω     63.00 165.00   1.00   10.00    --   92.50  61.00   0.00  102
 28  ω     20.00 122.00   1.00   10.00    --   92.50 -61.00-180.00  102
 29  ω      9.00 128.00   1.00   10.00    --   92.50 -87.00 -32.05  119
 30  ω     13.00 106.00   1.00   10.00    --   92.50 -87.00  41.37   93
 31  ω    135.00 167.00   1.00   10.00    --   92.50 118.00 151.00   32
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0211071000
_diffrn_orient_matrix_UB_12      0.1741631000
_diffrn_orient_matrix_UB_13      -0.0647155000
_diffrn_orient_matrix_UB_21      0.0627991000
_diffrn_orient_matrix_UB_22      0.0470996000
_diffrn_orient_matrix_UB_23      -0.0241749000
_diffrn_orient_matrix_UB_31      -0.0091335000
_diffrn_orient_matrix_UB_32      -0.0768093000
_diffrn_orient_matrix_UB_33      -0.1615101000
_diffrn_radiation_monochromator  mirror
_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 Ultra (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2571
_reflns_number_total             2843
_reflns_odcompleteness_completeness 99.74
_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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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         0.341
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0512
_refine_ls_restrained_S_all      1.028
_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)+(0.0967P)²+0.6285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1414
_refine_ls_wR_factor_ref         0.1465
_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. Restrained distances
 H16B-H17A
 2 with sigma of 0.02
 H15B-H16C
 2 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C6(H6A,H6B)
3.c Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C)
;
_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
O1 O 0.54217(4) 0.54614(14) 0.32374(11) 0.0256(3) Uani 1 1 d . . . . .
O2 O 0.61028(4) 0.87313(12) 0.42607(11) 0.0230(3) Uani 1 1 d . . . . .
O3 O 0.68483(4) 0.32621(14) 0.64805(13) 0.0310(3) Uani 1 1 d . . . . .
C1 C 0.52382(6) 0.69472(19) 0.40176(16) 0.0235(3) Uani 1 1 d . . . . .
H1A H 0.492662 0.665711 0.461852 0.028 Uiso 1 1 calc R U . . .
H1B H 0.510004 0.781936 0.328787 0.028 Uiso 1 1 calc R U . . .
C2 C 0.57648(6) 0.75792(18) 0.50444(15) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.565473 0.807584 0.598904 0.024 Uiso 1 1 calc R U . . .
C3 C 0.61164(6) 0.59539(19) 0.53489(15) 0.0213(3) Uani 1 1 d . . . . .
H3 H 0.593393 0.526685 0.608994 0.026 Uiso 1 1 calc R U . . .
C4 C 0.60129(6) 0.50914(18) 0.38021(17) 0.0238(3) Uani 1 1 d . . . . .
H4A H 0.627552 0.553735 0.311763 0.029 Uiso 1 1 calc R U . . .
H4B H 0.607223 0.387322 0.390268 0.029 Uiso 1 1 calc R U . . .
C5 C 0.58962(7) 1.04256(19) 0.42845(18) 0.0279(4) Uani 1 1 d . . . . .
H5A H 0.612646 1.114013 0.370654 0.042 Uiso 1 1 calc R U . . .
H5B H 0.592390 1.082267 0.531869 0.042 Uiso 1 1 calc R U . . .
H5C H 0.549819 1.046242 0.384426 0.042 Uiso 1 1 calc R U . . .
C6 C 0.67484(6) 0.62362(19) 0.59533(16) 0.0238(3) Uani 1 1 d . . . . .
H6A H 0.693797 0.683078 0.518296 0.029 Uiso 1 1 calc R U . . .
H6B H 0.676477 0.696755 0.684232 0.029 Uiso 1 1 calc R U . . .
C7 C 0.70832(6) 0.46339(19) 0.63846(16) 0.0225(3) Uani 1 1 d . . . . .
C8 C 0.77328(6) 0.48180(18) 0.67374(17) 0.0220(3) Uani 1 1 d . . . . .
C9 C 0.80766(7) 0.4874(2) 0.55351(17) 0.0254(4) Uani 1 1 d . . . . .
C10 C 0.86808(7) 0.4994(2) 0.58696(19) 0.0302(4) Uani 1 1 d . . . . .
C11 C 0.89310(7) 0.5040(2) 0.73950(19) 0.0310(4) Uani 1 1 d . . . . .
C12 C 0.85799(7) 0.4989(2) 0.85855(18) 0.0270(4) Uani 1 1 d . . . . .
C13 C 0.79752(7) 0.48951(19) 0.82574(17) 0.0226(3) Uani 1 1 d . . . . .
C14 C 0.78050(8) 0.4786(2) 0.38952(18) 0.0337(4) Uani 1 1 d . . . . .
H14A H 0.739826 0.453863 0.386942 0.051 Uiso 1 1 calc R U . . .
H14B H 0.799013 0.390498 0.337160 0.051 Uiso 1 1 calc R U . . .
H14C H 0.785432 0.585762 0.340446 0.051 Uiso 1 1 calc R U . . .
C15 C 0.90531(9) 0.5066(3) 0.4571(2) 0.0476(5) Uani 1 1 d . . . . .
H15A H 0.909871 0.394029 0.418030 0.071 Uiso 1 1 calc R U . . .
H15B H 0.942746 0.552393 0.493346 0.071 Uiso 1 1 calc DR U . . .
H15C H 0.886973 0.578003 0.377556 0.071 Uiso 1 1 calc R U . . .
C16 C 0.95841(8) 0.5153(3) 0.7760(3) 0.0544(6) Uani 1 1 d . . . . .
H16A H 0.975125 0.404310 0.768126 0.082 Uiso 1 1 calc R U . . .
H16B H 0.967726 0.557745 0.877760 0.082 Uiso 1 1 calc DR U . . .
H16C H 0.973794 0.590913 0.705126 0.082 Uiso 1 1 calc DR U . . .
C17 C 0.88411(8) 0.5019(3) 1.0235(2) 0.0404(5) Uani 1 1 d . . . . .
H17A H 0.923861 0.465449 1.030357 0.061 Uiso 1 1 calc DR U . . .
H17B H 0.862657 0.426718 1.082038 0.061 Uiso 1 1 calc R U . . .
H17C H 0.882395 0.615498 1.062723 0.061 Uiso 1 1 calc R U . . .
C18 C 0.75942(7) 0.4885(2) 0.95364(18) 0.0294(4) Uani 1 1 d . . . . .
H18A H 0.719427 0.496709 0.911915 0.044 Uiso 1 1 calc R U . . .
H18B H 0.769226 0.583457 1.019933 0.044 Uiso 1 1 calc R U . . .
H18C H 0.765366 0.384557 1.010415 0.044 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
O1 C1 1.4439(18) . ?
O1 C4 1.4339(17) . ?
O2 C2 1.4262(17) . ?
O2 C5 1.4161(18) . ?
O3 C7 1.2151(19) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.5191(19) . ?
C2 H2 0.9800 . ?
C2 C3 1.523(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.519(2) . ?
C3 C6 1.5175(19) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.505(2) . ?
C7 C8 1.509(2) . ?
C8 C9 1.397(2) . ?
C8 C13 1.396(2) . ?
C9 C10 1.401(2) . ?
C9 C14 1.513(2) . ?
C10 C11 1.405(2) . ?
C10 C15 1.511(2) . ?
C11 C12 1.400(2) . ?
C11 C16 1.514(2) . ?
C12 C13 1.401(2) . ?
C12 C17 1.512(2) . ?
C13 C18 1.509(2) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C4 O1 C1 108.62(10) . . ?
C5 O2 C2 112.64(11) . . ?
O1 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
O1 C1 C2 106.81(11) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
O2 C2 C1 111.49(11) . . ?
O2 C2 H2 111.7 . . ?
O2 C2 C3 107.83(10) . . ?
C1 C2 H2 111.7 . . ?
C1 C2 C3 102.05(11) . . ?
C3 C2 H2 111.7 . . ?
C2 C3 H3 108.5 . . ?
C4 C3 C2 100.88(11) . . ?
C4 C3 H3 108.5 . . ?
C6 C3 C2 114.54(12) . . ?
C6 C3 H3 108.5 . . ?
C6 C3 C4 115.44(12) . . ?
O1 C4 C3 105.65(11) . . ?
O1 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 108.6 . . ?
C3 C6 H6B 108.6 . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 C3 114.59(12) . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
O3 C7 C6 122.54(13) . . ?
O3 C7 C8 120.99(13) . . ?
C6 C7 C8 116.46(12) . . ?
C9 C8 C7 119.13(13) . . ?
C13 C8 C7 119.10(13) . . ?
C13 C8 C9 121.76(14) . . ?
C8 C9 C10 118.92(14) . . ?
C8 C9 C14 120.90(14) . . ?
C10 C9 C14 120.17(14) . . ?
C9 C10 C11 119.89(15) . . ?
C9 C10 C15 119.02(15) . . ?
C11 C10 C15 121.09(15) . . ?
C10 C11 C16 120.00(16) . . ?
C12 C11 C10 120.43(15) . . ?
C12 C11 C16 119.57(16) . . ?
C11 C12 C13 119.91(14) . . ?
C11 C12 C17 121.24(15) . . ?
C13 C12 C17 118.85(14) . . ?
C8 C13 C12 119.07(14) . . ?
C8 C13 C18 120.83(14) . . ?
C12 C13 C18 120.10(13) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
O1 C1 C2 O2 88.01(13) . . . . ?
O1 C1 C2 C3 -26.85(13) . . . . ?
O2 C2 C3 C4 -79.48(13) . . . . ?
O2 C2 C3 C6 45.17(15) . . . . ?
O3 C7 C8 C9 99.88(17) . . . . ?
O3 C7 C8 C13 -78.92(18) . . . . ?
C1 O1 C4 C3 21.21(15) . . . . ?
C1 C2 C3 C4 38.04(13) . . . . ?
C1 C2 C3 C6 162.69(11) . . . . ?
C2 C3 C4 O1 -37.16(13) . . . . ?
C2 C3 C6 C7 174.89(11) . . . . ?
C3 C6 C7 O3 -11.5(2) . . . . ?
C3 C6 C7 C8 170.02(12) . . . . ?
C4 O1 C1 C2 3.80(15) . . . . ?
C4 C3 C6 C7 -68.56(16) . . . . ?
C5 O2 C2 C1 85.01(14) . . . . ?
C5 O2 C2 C3 -163.76(11) . . . . ?
C6 C3 C4 O1 -161.20(12) . . . . ?
C6 C7 C8 C9 -81.63(17) . . . . ?
C6 C7 C8 C13 99.57(16) . . . . ?
C7 C8 C9 C10 -178.10(14) . . . . ?
C7 C8 C9 C14 1.1(2) . . . . ?
C7 C8 C13 C12 177.18(13) . . . . ?
C7 C8 C13 C18 -3.1(2) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C8 C9 C10 C15 -179.62(16) . . . . ?
C9 C8 C13 C12 -1.6(2) . . . . ?
C9 C8 C13 C18 178.17(14) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C11 C16 179.43(17) . . . . ?
C10 C11 C12 C13 -0.1(2) . . . . ?
C10 C11 C12 C17 179.34(16) . . . . ?
C11 C12 C13 C8 1.3(2) . . . . ?
C11 C12 C13 C18 -178.46(15) . . . . ?
C13 C8 C9 C10 0.7(2) . . . . ?
C13 C8 C9 C14 179.89(14) . . . . ?
C14 C9 C10 C11 -178.69(15) . . . . ?
C14 C9 C10 C15 1.2(2) . . . . ?
C15 C10 C11 C12 179.35(17) . . . . ?
C15 C10 C11 C16 -0.4(3) . . . . ?
C16 C11 C12 C13 179.64(17) . . . . ?
C16 C11 C12 C17 -0.9(3) . . . . ?
C17 C12 C13 C8 -178.18(15) . . . . ?
C17 C12 C13 C18 2.1(2) . . . . ?

_olex2_date_sample_data_collection 2021-07-08
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a nylon loop in perfluoroether oil'
_olex2_submission_original_sample_id 225
_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 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.853
