# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_ref2c
_database_code_depnum_ccdc_archive 'CCDC 2084106'
loop_
_audit_author_name
_audit_author_address
'Michel Giorgi'
;Aix Marseille Universite
France
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2021-02-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'cyclic diester'
_chemical_name_systematic        2c
_chemical_formula_moiety         'C15 H24 O5'
_chemical_formula_sum            'C15 H24 O5'
_chemical_formula_weight         284.34
_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 0.0181 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                   16.7684(2)
_cell_length_b                   7.58720(10)
_cell_length_c                   12.5827(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.7100(10)
_cell_angle_gamma                90
_cell_volume                     1597.48(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15263
_cell_measurement_temperature    295
_cell_measurement_theta_max      72.7540
_cell_measurement_theta_min      2.5720
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
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    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.838
_diffrn_reflns_theta_min         2.641
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  32.00   1.00    1.00    --  -40.54  65.00 -31.00  102
  2  ω   -113.00 -11.00   1.00    1.00    --  -40.54 -65.00-167.00  102
  3  ω    -32.00  70.00   1.00    1.00    --   40.54 -65.00-167.00  102
  4  ω     76.00 178.00   1.00    5.00    --  105.59  65.00 -31.00  102
  5  ω     33.00 135.00   1.00    5.00    --  105.59 -65.00-167.00  102
  6  ω     23.00  97.00   1.00    1.00    --   40.54-125.00-150.00   74
  7  ω     11.00 113.00   1.00    1.00    --   40.54  65.00 -31.00  102
  8  ω     23.00  97.00   1.00    1.00    --   40.54-125.00 120.00   74
  9  ω     16.00 115.00   1.00    1.00    --   40.54  38.00  90.00   99
 10  ω     32.00 118.00   1.00    5.00    --  105.59-125.00-150.00   86
 11  ω     76.00 178.00   1.00    5.00    --  105.59  61.00  90.00  102
 12  ω     80.00 178.00   1.00    5.00    --  105.59  45.00 -90.00   98
 13  ω     33.00 131.00   1.00    5.00    --  105.59 -45.00 -30.00   98
 14  ω     76.00 178.00   1.00    5.00    --  105.59  61.00  60.00  102
 15  ω     76.00 178.00   1.00    5.00    --  105.59  61.00  30.00  102
 16  ω     80.00 178.00   1.00    5.00    --  105.59  45.00 -60.00   98
 17  ω     80.00 178.00   1.00    5.00    --  105.59  45.00   0.00   98
 18  ω     77.00 178.00   1.00    5.00    --  105.59  30.00 120.00  101
 19  ω     80.00 178.00   1.00    5.00    --  105.59  45.00  90.00   98
 20  ω     94.00 178.00   1.00    5.00    --  105.59 125.00-120.00   84
 21  ω   -113.00 -12.00   1.00    1.00    --  -40.54 -57.00 -30.00  101
 22  ω    -65.00  34.00   1.00    1.00    --  -40.54  38.00  90.00   99
 23  ω   -117.00  -8.00   1.00    1.00    --  -40.54 -77.00 -60.00  109
 24  ω      8.00 117.00   1.00    1.00    --   40.54  77.00 120.00  109
 25  ω      1.00  81.00   1.00    1.00    --   40.54 -99.00  30.00   80
 26  ω      8.00 117.00   1.00    1.00    --   40.54  77.00-150.00  109
 27  ω     80.00 178.00   1.00    5.00    --  105.59  45.00-180.00   98
 28  ω     76.00 178.00   1.00    5.00    --  105.59  61.00-180.00  102
 29  ω     76.00 178.00   1.00    5.00    --  105.59  61.00 -60.00  102
 30  ω     76.00 178.00   1.00    5.00    --  105.59  61.00-120.00  102
 31  ω     73.00 178.00   1.00    5.00    --  105.59  77.00 120.00  105
 32  ω     76.00 178.00   1.00    5.00    --  105.59  61.00-150.00  102
 33  ω     23.00 109.00   1.00    5.00    --  105.59 -94.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0876795000
_diffrn_orient_matrix_UB_12      0.0327538000
_diffrn_orient_matrix_UB_13      0.0392654000
_diffrn_orient_matrix_UB_21      0.0048898000
_diffrn_orient_matrix_UB_22      0.1518246000
_diffrn_orient_matrix_UB_23      -0.0806226000
_diffrn_orient_matrix_UB_31      -0.0276337000
_diffrn_orient_matrix_UB_32      0.1308561000
_diffrn_orient_matrix_UB_33      0.0837087000
_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                2864
_reflns_number_total             3175
_reflns_odcompleteness_completeness 100.00
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.076
_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)+(0.0837P)²+0.3904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1562
_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:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B)
2.c X=CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C)
;
_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 0.16208(8) 0.96955(17) 0.56585(11) 0.0679(4) Uani 1 1 d . . . . .
O2 O 0.36432(16) 0.6222(2) 0.42424(12) 0.1135(8) Uani 1 1 d . . . . .
O3 O 0.36140(10) 0.39529(16) 0.52973(10) 0.0712(4) Uani 1 1 d . . . . .
O4 O 0.34630(8) 0.50477(17) 0.76506(10) 0.0643(4) Uani 1 1 d . . . . .
O5 O 0.44134(6) 0.67956(15) 0.70871(9) 0.0522(3) Uani 1 1 d . . . . .
C1 C 0.20454(10) 0.9412(2) 0.66754(14) 0.0551(4) Uani 1 1 d . . . . .
C2 C 0.29374(9) 0.9780(2) 0.66038(13) 0.0496(4) Uani 1 1 d . . . . .
H2A H 0.300971 1.101157 0.642595 0.060 Uiso 1 1 calc R U . . .
H2B H 0.321218 0.956981 0.729431 0.060 Uiso 1 1 calc R U . . .
C3 C 0.33104(9) 0.86449(18) 0.57795(12) 0.0439(3) Uani 1 1 d . . . . .
H3A H 0.387557 0.891524 0.577575 0.053 Uiso 1 1 calc R U . . .
H3B H 0.306475 0.891862 0.507981 0.053 Uiso 1 1 calc R U . . .
C4 C 0.32063(8) 0.66738(17) 0.60051(11) 0.0397(3) Uani 1 1 d . . . . .
C5 C 0.23154(8) 0.62660(19) 0.60952(12) 0.0463(3) Uani 1 1 d . . . . .
H5A H 0.203270 0.643781 0.540583 0.056 Uiso 1 1 calc R U . . .
H5B H 0.225631 0.503973 0.629355 0.056 Uiso 1 1 calc R U . . .
C6 C 0.19378(9) 0.7437(2) 0.69201(12) 0.0506(4) Uani 1 1 d . . . . .
H6 H 0.223906 0.721630 0.760060 0.061 Uiso 1 1 calc R U . . .
C7 C 0.15843(18) 1.1445(3) 0.5273(3) 0.1055(10) Uani 1 1 d . . . . .
H7A H 0.131318 1.146200 0.457725 0.158 Uiso 1 1 calc R U . . .
H7B H 0.211642 1.189545 0.523207 0.158 Uiso 1 1 calc R U . . .
H7C H 0.129869 1.216493 0.574743 0.158 Uiso 1 1 calc R U . . .
C8 C 0.17182(14) 1.0566(3) 0.7540(2) 0.0865(7) Uani 1 1 d . . . . .
H8A H 0.184885 1.177620 0.741224 0.130 Uiso 1 1 calc R U . . .
H8B H 0.195156 1.021140 0.822317 0.130 Uiso 1 1 calc R U . . .
H8C H 0.114817 1.043590 0.752742 0.130 Uiso 1 1 calc R U . . .
C9 C 0.10812(11) 0.6872(3) 0.70708(17) 0.0687(5) Uani 1 1 d . . . . .
C10 C 0.05073(12) 0.6692(4) 0.6123(2) 0.0960(8) Uani 1 1 d . . . . .
H10A H 0.041808 0.782672 0.579909 0.144 Uiso 1 1 calc R U . . .
H10B H 0.001012 0.623155 0.634074 0.144 Uiso 1 1 calc R U . . .
H10C H 0.072364 0.590359 0.561949 0.144 Uiso 1 1 calc R U . . .
C11 C 0.08664(17) 0.6522(5) 0.8045(2) 0.1110(11) Uani 1 1 d . . . . .
H11A H 0.034764 0.615603 0.814786 0.133 Uiso 1 1 calc R U . . .
H11B H 0.123468 0.664255 0.862589 0.133 Uiso 1 1 calc R U . . .
C12 C 0.35126(9) 0.5625(2) 0.50804(11) 0.0471(4) Uani 1 1 d . . . . .
C13 C 0.38846(18) 0.2850(3) 0.44614(17) 0.0833(7) Uani 1 1 d . . . . .
H13A H 0.349454 0.285790 0.386828 0.125 Uiso 1 1 calc R U . . .
H13B H 0.395589 0.166707 0.472061 0.125 Uiso 1 1 calc R U . . .
H13C H 0.438368 0.329099 0.423810 0.125 Uiso 1 1 calc R U . . .
C14 C 0.36885(8) 0.60629(18) 0.70162(11) 0.0408(3) Uani 1 1 d . . . . .
C15 C 0.49294(11) 0.6291(3) 0.79974(15) 0.0672(5) Uani 1 1 d . . . . .
H15A H 0.505050 0.505728 0.795538 0.101 Uiso 1 1 calc R U . . .
H15B H 0.466547 0.651989 0.863791 0.101 Uiso 1 1 calc R U . . .
H15C H 0.541571 0.695979 0.800514 0.101 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 1.440(2) . ?
O1 C7 1.413(3) . ?
O2 C12 1.181(2) . ?
O3 C12 1.3063(19) . ?
O3 C13 1.440(2) . ?
O4 C14 1.1885(18) . ?
O5 C14 1.3344(18) . ?
O5 C15 1.4419(19) . ?
C1 C2 1.530(2) . ?
C1 C6 1.543(2) . ?
C1 C8 1.525(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.514(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.5343(18) . ?
C4 C5 1.537(2) . ?
C4 C12 1.526(2) . ?
C4 C14 1.5343(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.534(2) . ?
C6 H6 0.9800 . ?
C6 C9 1.523(2) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.489(3) . ?
C9 C11 1.327(3) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C7 O1 C1 116.96(16) . . ?
C12 O3 C13 117.03(14) . . ?
C14 O5 C15 116.09(13) . . ?
O1 C1 C2 110.46(15) . . ?
O1 C1 C6 105.36(12) . . ?
O1 C1 C8 111.59(15) . . ?
C2 C1 C6 108.45(12) . . ?
C8 C1 C2 109.60(15) . . ?
C8 C1 C6 111.28(17) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.65(12) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.77(12) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 C5 109.43(11) . . ?
C3 C4 C14 112.81(11) . . ?
C12 C4 C3 108.62(11) . . ?
C12 C4 C5 109.15(11) . . ?
C12 C4 C14 106.82(11) . . ?
C14 C4 C5 109.92(11) . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 C4 112.27(12) . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
C1 C6 H6 106.3 . . ?
C5 C6 C1 111.65(13) . . ?
C5 C6 H6 106.3 . . ?
C9 C6 C1 114.96(14) . . ?
C9 C6 C5 110.79(14) . . ?
C9 C6 H6 106.3 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C6 119.48(17) . . ?
C11 C9 C6 119.1(2) . . ?
C11 C9 C10 121.4(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 120.0 . . ?
C9 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
O2 C12 O3 122.01(15) . . ?
O2 C12 C4 124.86(15) . . ?
O3 C12 C4 113.13(12) . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 O5 123.58(13) . . ?
O4 C14 C4 125.39(13) . . ?
O5 C14 C4 111.01(11) . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 C3 -58.17(17) . . . . ?
O1 C1 C6 C5 62.73(16) . . . . ?
O1 C1 C6 C9 -64.57(18) . . . . ?
C1 C2 C3 C4 -57.93(16) . . . . ?
C1 C6 C9 C10 75.2(3) . . . . ?
C1 C6 C9 C11 -105.8(3) . . . . ?
C2 C1 C6 C5 -55.55(16) . . . . ?
C2 C1 C6 C9 177.15(14) . . . . ?
C2 C3 C4 C5 54.72(15) . . . . ?
C2 C3 C4 C12 173.80(11) . . . . ?
C2 C3 C4 C14 -67.98(15) . . . . ?
C3 C4 C5 C6 -54.35(15) . . . . ?
C3 C4 C12 O2 -14.8(2) . . . . ?
C3 C4 C12 O3 165.82(13) . . . . ?
C3 C4 C14 O4 140.09(16) . . . . ?
C3 C4 C14 O5 -41.26(16) . . . . ?
C4 C5 C6 C1 56.33(16) . . . . ?
C4 C5 C6 C9 -174.15(13) . . . . ?
C5 C4 C12 O2 104.4(2) . . . . ?
C5 C4 C12 O3 -74.93(16) . . . . ?
C5 C4 C14 O4 17.7(2) . . . . ?
C5 C4 C14 O5 -163.70(11) . . . . ?
C5 C6 C9 C10 -52.5(3) . . . . ?
C5 C6 C9 C11 126.5(3) . . . . ?
C6 C1 C2 C3 56.83(17) . . . . ?
C7 O1 C1 C2 -66.8(2) . . . . ?
C7 O1 C1 C6 176.3(2) . . . . ?
C7 O1 C1 C8 55.4(3) . . . . ?
C8 C1 C2 C3 178.49(16) . . . . ?
C8 C1 C6 C5 -176.17(14) . . . . ?
C8 C1 C6 C9 56.5(2) . . . . ?
C12 C4 C5 C6 -173.10(12) . . . . ?
C12 C4 C14 O4 -100.63(17) . . . . ?
C12 C4 C14 O5 78.01(14) . . . . ?
C13 O3 C12 O2 -0.8(3) . . . . ?
C13 O3 C12 C4 178.60(17) . . . . ?
C14 C4 C5 C6 70.06(15) . . . . ?
C14 C4 C12 O2 -136.8(2) . . . . ?
C14 C4 C12 O3 43.86(17) . . . . ?
C15 O5 C14 O4 -0.1(2) . . . . ?
C15 O5 C14 C4 -178.80(13) . . . . ?

_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 1.439
_oxdiff_exptl_absorpt_empirical_full_min 0.755
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: cyclohexane'
