# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_po471f1
_database_code_depnum_ccdc_archive 'CCDC 1979084'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Universite d Aix Marseille
France
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-05-29 downloaded from the CCDC.
;
_audit_creation_date             2016-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.16 svn.r3265 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 O2'
_chemical_formula_sum            'C20 H28 O2'
_chemical_formula_weight         300.42
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c20 h28 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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.5365(3)
_cell_length_b                   12.2999(3)
_cell_length_c                   16.4480(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1727.01(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3066
_cell_measurement_temperature    293
_cell_measurement_theta_max      65.1860
_cell_measurement_theta_min      4.4660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.937
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5166
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.262
_diffrn_reflns_theta_min         4.489
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       97.5141  -30.0000  -30.0000 62

#__ type_ start__ end____ width___ exp.time_
  2 omega  105.00  159.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       97.5141   99.0000  -28.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  101.00  163.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       97.5141  111.0000  -60.0000 62

#__ type_ start__ end____ width___ exp.time_
  4 omega  100.00  142.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       97.5141  111.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  138.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       97.5141  178.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega  101.00  171.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       97.5141  111.0000    0.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   69.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       33.3326  178.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega   63.00  162.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       97.5141   45.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  9 omega -118.00  -91.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3326  -99.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega -121.00    8.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3326  -38.0000  120.0000 129

#__ type_ start__ end____ width___ exp.time_
 11 omega -125.00 -100.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3326  -99.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 12 omega -122.00  -97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.3326  -99.0000   60.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1597793000
_diffrn_orient_matrix_UB_12      -0.0556159000
_diffrn_orient_matrix_UB_13      -0.0126936000
_diffrn_orient_matrix_UB_21      0.0057954000
_diffrn_orient_matrix_UB_22      -0.0434634000
_diffrn_orient_matrix_UB_23      0.0877046000
_diffrn_orient_matrix_UB_31      -0.0837877000
_diffrn_orient_matrix_UB_32      0.1034166000
_diffrn_orient_matrix_UB_33      0.0303556000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_full    0.917
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                2745
_reflns_number_total             2898
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1110 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.36(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.099
_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)+(0.0581P)²+0.1381P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1076
_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:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11)
2.d Idealised Me refined with riding coordinates:
 C20(H20A,H20B,H20C)
2.e Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.8370(2) 0.55956(13) 0.37100(11) 0.0497(4) Uani 1 1 d . . . . .
O2 O 0.6038(2) 0.31477(13) 0.36320(10) 0.0491(4) Uani 1 1 d . . . . .
C1 C 0.6765(3) 0.41456(18) 0.33832(13) 0.0423(5) Uani 1 1 d . . . . .
C2 C 0.8447(3) 0.3934(2) 0.30445(15) 0.0493(6) Uani 1 1 d . . . . .
H2 H 0.8474 0.3537 0.2528 0.059 Uiso 1 1 calc R . . . .
C3 C 0.9180(3) 0.3321(2) 0.37663(16) 0.0536(6) Uani 1 1 d . . . . .
H3A H 1.0314 0.3344 0.3739 0.064 Uiso 1 1 calc R . . . .
H3B H 0.8843 0.2568 0.3772 0.064 Uiso 1 1 calc R . . . .
C4 C 0.8572(3) 0.39359(19) 0.45372(14) 0.0479(6) Uani 1 1 d . . . . .
C5 C 0.7430(3) 0.47693(17) 0.41252(13) 0.0413(5) Uani 1 1 d . . . . .
C6 C 0.6340(3) 0.53625(18) 0.46939(13) 0.0428(5) Uani 1 1 d . . . . .
C7 C 0.6743(4) 0.6363(2) 0.50093(18) 0.0640(7) Uani 1 1 d . . . . .
H7 H 0.7687 0.6682 0.4860 0.077 Uiso 1 1 calc R . . . .
C8 C 0.5754(6) 0.6901(3) 0.5550(2) 0.0851(11) Uani 1 1 d . . . . .
H8 H 0.6042 0.7579 0.5751 0.102 Uiso 1 1 calc R . . . .
C9 C 0.4373(5) 0.6450(3) 0.5786(2) 0.0815(11) Uani 1 1 d . . . . .
H9 H 0.3720 0.6812 0.6149 0.098 Uiso 1 1 calc R . . . .
C10 C 0.3957(4) 0.5456(3) 0.54826(19) 0.0747(9) Uani 1 1 d . . . . .
H10 H 0.3014 0.5140 0.5639 0.090 Uiso 1 1 calc R . . . .
C11 C 0.4934(3) 0.4916(3) 0.49415(17) 0.0572(6) Uani 1 1 d . . . . .
H11 H 0.4635 0.4239 0.4742 0.069 Uiso 1 1 calc R . . . .
C12 C 0.5539(3) 0.4766(2) 0.28984(16) 0.0510(6) Uani 1 1 d . . . . .
H12A H 0.5971 0.5458 0.2726 0.061 Uiso 1 1 calc R . . . .
H12B H 0.4640 0.4911 0.3242 0.061 Uiso 1 1 calc R . . . .
C13 C 0.5014(4) 0.4122(3) 0.21518(18) 0.0648(7) Uani 1 1 d . . . . .
H13A H 0.4198 0.4517 0.1867 0.078 Uiso 1 1 calc R . . . .
H13B H 0.5890 0.4026 0.1783 0.078 Uiso 1 1 calc R . . . .
C14 C 0.4400(4) 0.3023(3) 0.2418(2) 0.0706(8) Uani 1 1 d . . . . .
H14A H 0.4202 0.2572 0.1945 0.085 Uiso 1 1 calc R . . . .
H14B H 0.3421 0.3114 0.2710 0.085 Uiso 1 1 calc R . . . .
C15 C 0.5601(4) 0.2474(2) 0.29655(18) 0.0623(7) Uani 1 1 d . . . . .
H15A H 0.5168 0.1799 0.3171 0.075 Uiso 1 1 calc R . . . .
H15B H 0.6526 0.2298 0.2649 0.075 Uiso 1 1 calc R . . . .
C16 C 0.7782(4) 0.3154(2) 0.51353(15) 0.0592(7) Uani 1 1 d . . . . .
H16A H 0.6915 0.2803 0.4873 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.7411 0.3554 0.5598 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.8525 0.2617 0.5309 0.089 Uiso 1 1 calc GR . . . .
C17 C 0.9846(3) 0.4530(3) 0.50212(19) 0.0650(8) Uani 1 1 d . . . . .
H17A H 1.0673 0.4030 0.5152 0.097 Uiso 1 1 calc GR . . . .
H17B H 0.9404 0.4815 0.5514 0.097 Uiso 1 1 calc GR . . . .
H17C H 1.0259 0.5116 0.4701 0.097 Uiso 1 1 calc GR . . . .
C18 C 0.9123(3) 0.5095(2) 0.30023(18) 0.0566(6) Uani 1 1 d . . . . .
C19 C 1.0902(4) 0.5181(3) 0.3085(2) 0.0774(9) Uani 1 1 d . . . . .
H19A H 1.1210 0.5930 0.3044 0.116 Uiso 1 1 calc GR . . . .
H19B H 1.1394 0.4771 0.2659 0.116 Uiso 1 1 calc GR . . . .
H19C H 1.1219 0.4897 0.3603 0.116 Uiso 1 1 calc GR . . . .
C20 C 0.8694(4) 0.5731(3) 0.22276(19) 0.0705(8) Uani 1 1 d . . . . .
H20A H 0.7971 0.5313 0.1908 0.106 Uiso 1 1 calc R . . . .
H20B H 0.9624 0.5867 0.1916 0.106 Uiso 1 1 calc R . . . .
H20C H 0.8218 0.6410 0.2375 0.106 Uiso 1 1 calc R . . . .


_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 C5 1.464(3) . ?
O1 C18 1.465(3) . ?
O2 C1 1.435(3) . ?
O2 C15 1.424(3) . ?
C1 C2 1.561(4) . ?
C1 C5 1.549(3) . ?
C1 C12 1.521(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.539(4) . ?
C2 C18 1.541(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.565(3) . ?
C4 C5 1.569(3) . ?
C4 C16 1.532(4) . ?
C4 C17 1.533(4) . ?
C5 C6 1.508(3) . ?
C6 C7 1.379(4) . ?
C6 C11 1.382(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.360(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(4) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.528(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.515(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.523(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
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 C19 1.529(5) . ?
C18 C20 1.540(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C5 O1 C18 108.60(18) . . ?
C15 O2 C1 113.06(18) . . ?
O2 C1 C2 110.91(19) . . ?
O2 C1 C5 110.94(17) . . ?
O2 C1 C12 106.3(2) . . ?
C5 C1 C2 91.55(18) . . ?
C12 C1 C2 121.9(2) . . ?
C12 C1 C5 114.62(19) . . ?
C1 C2 H2 114.5 . . ?
C3 C2 C1 100.37(19) . . ?
C3 C2 H2 114.5 . . ?
C3 C2 C18 109.6(2) . . ?
C18 C2 C1 101.89(19) . . ?
C18 C2 H2 114.5 . . ?
C2 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C2 C3 C4 104.69(18) . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.8 . . ?
C4 C3 H3B 110.8 . . ?
C3 C4 C5 99.89(18) . . ?
C16 C4 C3 111.3(2) . . ?
C16 C4 C5 114.5(2) . . ?
C16 C4 C17 106.1(2) . . ?
C17 C4 C3 114.6(2) . . ?
C17 C4 C5 110.7(2) . . ?
O1 C5 C1 100.19(17) . . ?
O1 C5 C4 108.33(19) . . ?
O1 C5 C6 106.97(17) . . ?
C1 C5 C4 104.14(17) . . ?
C6 C5 C1 120.2(2) . . ?
C6 C5 C4 115.58(18) . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 C11 117.4(3) . . ?
C11 C6 C5 121.8(2) . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 119.1(3) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 121.3(3) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C1 C12 H12A 109.4 . . ?
C1 C12 H12B 109.4 . . ?
C1 C12 C13 111.3(2) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C14 C13 C12 109.4(2) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
C13 C14 C15 109.5(3) . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
O2 C15 C14 111.9(2) . . ?
O2 C15 H15A 109.2 . . ?
O2 C15 H15B 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C4 C16 H16A 109.5 . . ?
C4 C16 H16B 109.5 . . ?
C4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 C2 100.9(2) . . ?
O1 C18 C19 109.6(3) . . ?
O1 C18 C20 109.8(2) . . ?
C2 C18 C20 114.8(3) . . ?
C19 C18 C2 115.6(3) . . ?
C19 C18 C20 105.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform'
