# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_hlq19113002_collect
_database_code_depnum_ccdc_archive 'CCDC 1993567'
loop_
_audit_author_name
_audit_author_address
'Xuan Ma'
;South China sea institute of Oceanology, Chinese academy of Sciences
China
;
_audit_update_record             
;
2020-03-30 deposited with the CCDC.	2020-05-26 downloaded from the CCDC.
;
_audit_creation_date             2020-03-26
_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         'C16 H20 O4'
_chemical_formula_sum            'C16 H20 O4'
_chemical_formula_weight         276.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H40 O8 '
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.4276(4)
_cell_length_b                   8.9394(6)
_cell_length_c                   12.1446(8)
_cell_angle_alpha                98.661(5)
_cell_angle_beta                 96.433(5)
_cell_angle_gamma                91.364(6)
_cell_volume                     684.93(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    103(1)
_cell_measurement_theta_max      74.0030
_cell_measurement_theta_min      5.0020
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5902
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.532
_diffrn_reflns_theta_min         3.707
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      103(1)
_diffrn_detector                 'Pilatus3R 200K-A'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00   9.00   0.50    1.06    --    0.00 -82.00 120.00   62
  2  ω     52.00  86.00   0.50    1.06    --    0.00  38.00 -90.00   68
  3  ω    -32.00  28.00   0.50    1.06    --    0.00 -82.00-180.00  120
  4  ω    -28.00  28.00   0.50    1.06    --    0.00 -82.00 -90.00  112
  5  ω    -11.00  20.00   0.50    1.06    --    0.00 -82.00  90.00   62
  6  ω    -16.00  11.00   0.50    1.06    --    0.00  38.00 -90.00   54
  7  ω     56.00  99.00   0.50    4.50    --   95.80 -82.00  58.00   86
  8  ω     68.00  94.00   0.50    4.50    --   95.80 -15.00   0.00   52
  9  ω     77.00 185.00   0.50    4.50    --   95.80  45.00 -30.00  216
 10  ω      7.00  43.00   0.50    4.50    --   95.80 -61.00 -90.00   72
 11  ω     48.00  94.00   0.50    4.50    --   95.80 -61.00 -90.00   92
 12  ω     11.00 115.00   0.50    4.50    --   95.80 -61.00 120.00  208
 13  ω      6.00 125.00   0.50    4.50    --   95.80 -82.00 120.00  238
 14  ω     88.00 145.00   0.50    4.50    --   95.80  82.00-150.00  114
 15  ω      8.00  53.00   0.50    4.50    --   95.80 -15.00   0.00   90
 16  ω     68.00  97.00   0.50    4.50    --   95.80 -82.00-120.00   58
 17  ω     30.00  56.00   0.50    4.50    --   95.80 -77.00   0.00   52
 18  ω      6.00 126.00   0.50    4.50    --   95.80 -82.00 -90.00  240
 19  ω     11.00 107.00   0.50    4.50    --   95.80 -45.00   0.00  192
 20  ω     73.00  98.00   0.50    4.50    --   95.80 -82.00   0.00   50
 21  ω     75.00  87.50   0.50    4.50    --   95.80 -77.00-180.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0214708000
_diffrn_orient_matrix_UB_12      -0.1435382000
_diffrn_orient_matrix_UB_13      0.0557631000
_diffrn_orient_matrix_UB_21      0.1124864000
_diffrn_orient_matrix_UB_22      -0.0764552000
_diffrn_orient_matrix_UB_23      -0.0978427000
_diffrn_orient_matrix_UB_31      0.2125128000
_diffrn_orient_matrix_UB_32      0.0631788000
_diffrn_orient_matrix_UB_33      0.0633277000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode X-ray Source'
_diffrn_source_type              'MicroMax 007 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2198
_reflns_number_total             2665
_reflns_odcompleteness_completeness 99.39
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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         0.375
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.052
_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)+(0.1021P)²+0.0465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1547
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C12(H12A,H12B), C14(H14A,H14B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C8(H8A,H8B,H8C)
2.e Idealised tetrahedral OH refined as rotating group:
 O20(H20)
;
_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
O11 O 0.86764(17) 0.39494(11) 0.12760(9) 0.0229(3) Uani 1 1 d . . . . .
O1 O 0.96962(17) 0.51055(11) 0.31204(9) 0.0228(3) Uani 1 1 d . . . . .
O20 O 0.48507(19) 0.88520(12) 0.23038(9) 0.0264(3) Uani 1 1 d . . . . .
H20 H 0.3879 0.9300 0.2569 0.040 Uiso 1 1 calc GR . . . .
O18 O 0.22547(19) 0.95935(13) 0.37217(10) 0.0303(3) Uani 1 1 d . . . . .
C5 C 0.8091(2) 0.60271(16) 0.33633(13) 0.0213(3) Uani 1 1 d . . . . .
C6 C 0.7263(2) 0.69996(16) 0.26523(13) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.5627(2) 0.78992(16) 0.29939(13) 0.0220(4) Uani 1 1 d . . . . .
C4 C 0.7366(2) 0.59502(17) 0.43987(13) 0.0223(4) Uani 1 1 d . . . . .
H4 H 0.7977 0.5314 0.4871 0.027 Uiso 1 1 calc R . . . .
C11 C 1.0237(2) 0.48902(17) 0.19772(13) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.4809(2) 0.78113(17) 0.40222(13) 0.0225(4) Uani 1 1 d . . . . .
C15 C 0.8439(3) 0.24170(16) 0.15206(13) 0.0236(4) Uani 1 1 d . . . . .
H15 H 0.7957 0.2459 0.2262 0.028 Uiso 1 1 calc R . . . .
C10 C 1.0235(3) 0.63910(17) 0.15394(14) 0.0253(4) Uani 1 1 d . . . . .
H10A H 1.0608 0.6239 0.0780 0.030 Uiso 1 1 calc R . . . .
H10B H 1.1275 0.7087 0.2002 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3048(3) 0.87194(17) 0.43373(13) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.5744(3) 0.68243(17) 0.47084(13) 0.0234(4) Uani 1 1 d . . . . .
H3 H 0.5250 0.6762 0.5392 0.028 Uiso 1 1 calc R . . . .
C9 C 0.8091(3) 0.70731(17) 0.15501(13) 0.0258(4) Uani 1 1 d . . . . .
H9A H 0.8196 0.8120 0.1431 0.031 Uiso 1 1 calc R . . . .
H9B H 0.7126 0.6523 0.0945 0.031 Uiso 1 1 calc R . . . .
C12 C 1.2354(3) 0.41745(18) 0.20500(14) 0.0258(4) Uani 1 1 d . . . . .
H12A H 1.3315 0.4795 0.2621 0.031 Uiso 1 1 calc R . . . .
H12B H 1.2916 0.4141 0.1338 0.031 Uiso 1 1 calc R . . . .
C16 C 0.6759(3) 0.16295(18) 0.06444(14) 0.0277(4) Uani 1 1 d . . . . .
H16A H 0.5527 0.2216 0.0638 0.041 Uiso 1 1 calc GR . . . .
H16B H 0.6427 0.0645 0.0817 0.041 Uiso 1 1 calc GR . . . .
H16C H 0.7255 0.1527 -0.0079 0.041 Uiso 1 1 calc GR . . . .
C14 C 1.0511(3) 0.16404(18) 0.15214(14) 0.0276(4) Uani 1 1 d . . . . .
H14A H 1.0935 0.1510 0.0772 0.033 Uiso 1 1 calc R . . . .
H14B H 1.0347 0.0646 0.1735 0.033 Uiso 1 1 calc R . . . .
C8 C 0.2180(3) 0.85875(19) 0.54202(14) 0.0293(4) Uani 1 1 d . . . . .
H8A H 0.1092 0.9294 0.5527 0.044 Uiso 1 1 calc GR . . . .
H8B H 0.3278 0.8807 0.6032 0.044 Uiso 1 1 calc GR . . . .
H8C H 0.1614 0.7577 0.5392 0.044 Uiso 1 1 calc GR . . . .
C13 C 1.2196(3) 0.25719(18) 0.23357(14) 0.0268(4) Uani 1 1 d . . . . .
H13A H 1.3533 0.2100 0.2288 0.032 Uiso 1 1 calc R . . . .
H13B H 1.1850 0.2613 0.3097 0.032 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
O11 C11 1.4112(18) . ?
O11 C15 1.4529(17) . ?
O1 C5 1.3657(19) . ?
O1 C11 1.4549(18) . ?
O20 H20 0.8200 . ?
O20 C1 1.3484(18) . ?
O18 C7 1.241(2) . ?
C5 C6 1.389(2) . ?
C5 C4 1.400(2) . ?
C6 C1 1.401(2) . ?
C6 C9 1.504(2) . ?
C1 C2 1.420(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.370(2) . ?
C11 C10 1.516(2) . ?
C11 C12 1.517(2) . ?
C2 C7 1.461(2) . ?
C2 C3 1.403(2) . ?
C15 H15 0.9800 . ?
C15 C16 1.508(2) . ?
C15 C14 1.517(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.521(2) . ?
C7 C8 1.504(2) . ?
C3 H3 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.528(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.521(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?

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
C11 O11 C15 115.96(11) . . ?
C5 O1 C11 117.89(12) . . ?
C1 O20 H20 109.5 . . ?
O1 C5 C6 122.83(14) . . ?
O1 C5 C4 115.09(13) . . ?
C6 C5 C4 122.07(15) . . ?
C5 C6 C1 117.73(14) . . ?
C5 C6 C9 120.97(15) . . ?
C1 C6 C9 121.30(14) . . ?
O20 C1 C6 117.27(13) . . ?
O20 C1 C2 121.17(15) . . ?
C6 C1 C2 121.56(14) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.18(14) . . ?
C3 C4 H4 120.4 . . ?
O11 C11 O1 109.17(11) . . ?
O11 C11 C10 106.21(12) . . ?
O11 C11 C12 112.57(12) . . ?
O1 C11 C10 109.99(12) . . ?
O1 C11 C12 104.76(12) . . ?
C10 C11 C12 114.11(12) . . ?
C1 C2 C7 120.41(14) . . ?
C3 C2 C1 117.66(15) . . ?
C3 C2 C7 121.93(14) . . ?
O11 C15 H15 109.0 . . ?
O11 C15 C16 106.03(12) . . ?
O11 C15 C14 110.61(12) . . ?
C16 C15 H15 109.0 . . ?
C16 C15 C14 113.12(13) . . ?
C14 C15 H15 109.0 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C11 C10 C9 110.89(12) . . ?
H10A C10 H10B 108.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
O18 C7 C2 120.87(14) . . ?
O18 C7 C8 119.59(15) . . ?
C2 C7 C8 119.55(14) . . ?
C4 C3 C2 121.75(14) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C6 C9 C10 110.47(13) . . ?
C6 C9 H9A 109.6 . . ?
C6 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C11 C12 C13 111.63(12) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 C13 110.61(13) . . ?
H14A C14 H14B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 C12 109.68(13) . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?

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
O11 C11 C10 C9 58.40(16) . . . . ?
O11 C11 C12 C13 -50.79(17) . . . . ?
O11 C15 C14 C13 55.36(16) . . . . ?
O1 C5 C6 C1 -179.58(12) . . . . ?
O1 C5 C6 C9 0.8(2) . . . . ?
O1 C5 C4 C3 -179.35(12) . . . . ?
O1 C11 C10 C9 -59.61(16) . . . . ?
O1 C11 C12 C13 67.72(15) . . . . ?
O20 C1 C2 C7 2.2(2) . . . . ?
O20 C1 C2 C3 -178.15(12) . . . . ?
C5 O1 C11 O11 -73.25(15) . . . . ?
C5 O1 C11 C10 42.91(16) . . . . ?
C5 O1 C11 C12 165.97(11) . . . . ?
C5 C6 C1 O20 179.25(13) . . . . ?
C5 C6 C1 C2 -1.0(2) . . . . ?
C5 C6 C9 C10 -18.02(19) . . . . ?
C5 C4 C3 C2 -0.9(2) . . . . ?
C6 C5 C4 C3 2.1(2) . . . . ?
C6 C1 C2 C7 -177.61(12) . . . . ?
C6 C1 C2 C3 2.1(2) . . . . ?
C1 C6 C9 C10 162.40(13) . . . . ?
C1 C2 C7 O18 -0.9(2) . . . . ?
C1 C2 C7 C8 178.86(13) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C9 179.24(13) . . . . ?
C11 O11 C15 C16 -177.93(12) . . . . ?
C11 O11 C15 C14 -54.94(17) . . . . ?
C11 O1 C5 C6 -13.9(2) . . . . ?
C11 O1 C5 C4 167.58(12) . . . . ?
C11 C10 C9 C6 46.52(17) . . . . ?
C11 C12 C13 C14 52.60(17) . . . . ?
C15 O11 C11 O1 -63.25(16) . . . . ?
C15 O11 C11 C10 178.20(12) . . . . ?
C15 O11 C11 C12 52.64(16) . . . . ?
C15 C14 C13 C12 -55.31(16) . . . . ?
C10 C11 C12 C13 -171.94(12) . . . . ?
C7 C2 C3 C4 178.56(13) . . . . ?
C3 C2 C7 O18 179.46(14) . . . . ?
C3 C2 C7 C8 -0.8(2) . . . . ?
C9 C6 C1 O20 -1.2(2) . . . . ?
C9 C6 C1 C2 178.63(13) . . . . ?
C12 C11 C10 C9 -176.99(13) . . . . ?
C16 C15 C14 C13 174.14(12) . . . . ?

_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 2.485
_oxdiff_exptl_absorpt_empirical_full_min 0.352
