# 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. 
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data_P21_a
_database_code_depnum_ccdc_archive 'CCDC 2034258'
_audit_update_record             
;
2020-09-28 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 O3'
_chemical_formula_sum            'C27 H22 O3'
_chemical_formula_weight         394.44
_chemical_absolute_configuration ad
_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 0.0033 0.0016 '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 0.0106 0.0060 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.6326(8)
_cell_length_b                   8.8341(13)
_cell_length_c                   20.642(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.617(5)
_cell_angle_gamma                90
_cell_volume                     1018.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6411
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.695
_cell_measurement_theta_min      2.510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1855 before and 0.0711 after correction. The Ratio of minimum to maximum transmission is 0.8001. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         2.511
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.863
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                2163
_reflns_number_total             4022
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       0.023(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4022
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.019
_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)+(0.0509P)²+0.0263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1378
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(3)
 0(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3AB)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27)
3.d Idealised tetrahedral OH refined as rotating group:
 O2(H2O)
;
_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 0.1021(6) 0.4276(4) -0.00382(19) 0.0545(11) Uani 1 1 d . . . . .
O2 O -0.1383(6) 0.6040(4) 0.0311(2) 0.0545(11) Uani 1 1 d . . . . .
H2O H -0.013042 0.656654 0.034816 0.082 Uiso 1 1 calc GR . . . .
O3 O -0.2987(5) 0.2696(4) -0.05479(18) 0.0428(9) Uani 1 1 d . . . . .
C1 C -0.0922(9) 0.4675(6) 0.0083(3) 0.0440(13) Uani 1 1 d . . . . .
C2 C -0.3126(7) 0.3685(5) 0.0002(3) 0.0392(13) Uani 1 1 d . . . . .
H2 H -0.460051 0.432493 -0.007798 0.047 Uiso 1 1 calc R . . . .
C3 C -0.3235(9) 0.2679(6) 0.0589(3) 0.0460(14) Uani 1 1 d . . . . .
H3A H -0.208909 0.183500 0.057145 0.055 Uiso 1 1 calc R . . . .
H3AB H -0.485997 0.223399 0.055814 0.055 Uiso 1 1 calc R . . . .
C4 C -0.2682(8) 0.3456(5) 0.1246(3) 0.0449(14) Uani 1 1 d . . . . .
C5 C -0.0542(9) 0.3184(6) 0.1643(3) 0.0547(16) Uani 1 1 d . . . . .
H5 H 0.058071 0.250073 0.149908 0.066 Uiso 1 1 calc R . . . .
C6 C -0.4262(9) 0.4456(6) 0.1479(3) 0.0513(15) Uani 1 1 d . . . . .
H6 H -0.574070 0.467536 0.121778 0.062 Uiso 1 1 calc R . . . .
C7 C -0.0004(9) 0.3883(7) 0.2242(3) 0.0568(16) Uani 1 1 d . . . . .
H7 H 0.149655 0.368218 0.249596 0.068 Uiso 1 1 calc R . . . .
C8 C -0.3735(9) 0.5139(6) 0.2080(3) 0.0514(15) Uani 1 1 d . . . . .
H8 H -0.486875 0.581506 0.222385 0.062 Uiso 1 1 calc R . . . .
C9 C -0.1589(8) 0.4870(6) 0.2486(3) 0.0431(14) Uani 1 1 d . . . . .
C10 C -0.1064(8) 0.5554(6) 0.3151(3) 0.0466(14) Uani 1 1 d . . . . .
C11 C 0.0775(12) 0.5021(8) 0.3608(3) 0.081(2) Uani 1 1 d . . . . .
H11 H 0.174813 0.421563 0.348989 0.098 Uiso 1 1 calc R . . . .
C12 C -0.2401(9) 0.6743(8) 0.3355(3) 0.0627(17) Uani 1 1 d . . . . .
H12 H -0.366676 0.715604 0.305722 0.075 Uiso 1 1 calc R . . . .
C13 C 0.1238(12) 0.5622(9) 0.4229(4) 0.087(2) Uani 1 1 d . . . . .
H13 H 0.250833 0.522048 0.452827 0.104 Uiso 1 1 calc R . . . .
C14 C -0.1944(11) 0.7343(8) 0.3978(3) 0.075(2) Uani 1 1 d . . . . .
H14 H -0.290680 0.814708 0.410293 0.090 Uiso 1 1 calc R . . . .
C15 C -0.0107(11) 0.6785(8) 0.4418(3) 0.0682(18) Uani 1 1 d . . . . .
H15 H 0.021883 0.720050 0.484473 0.082 Uiso 1 1 calc R . . . .
C16 C -0.3268(8) 0.3394(5) -0.1162(3) 0.0409(14) Uani 1 1 d . . . . .
C17 C -0.1581(9) 0.3133(6) -0.1582(3) 0.0547(17) Uani 1 1 d . . . . .
H17 H -0.023783 0.250575 -0.144520 0.066 Uiso 1 1 calc R . . . .
C18 C -0.5252(8) 0.4277(6) -0.1382(3) 0.0506(15) Uani 1 1 d . . . . .
H18 H -0.645830 0.443842 -0.110854 0.061 Uiso 1 1 calc R . . . .
C19 C -0.1832(8) 0.3770(6) -0.2193(3) 0.0545(16) Uani 1 1 d . . . . .
H19 H -0.066275 0.356974 -0.247392 0.065 Uiso 1 1 calc R . . . .
C20 C -0.5480(9) 0.4916(6) -0.1994(3) 0.0517(15) Uani 1 1 d . . . . .
H20 H -0.684769 0.551939 -0.213436 0.062 Uiso 1 1 calc R . . . .
C21 C -0.3773(8) 0.4709(6) -0.2412(3) 0.0436(14) Uani 1 1 d . . . . .
C22 C -0.4030(9) 0.5408(6) -0.3071(3) 0.0494(15) Uani 1 1 d . . . . .
C23 C -0.2798(12) 0.4863(7) -0.3569(4) 0.0733(19) Uani 1 1 d . . . . .
H23 H -0.176700 0.401606 -0.348070 0.088 Uiso 1 1 calc R . . . .
C24 C -0.5521(10) 0.6633(7) -0.3239(3) 0.0634(18) Uani 1 1 d . . . . .
H24 H -0.639432 0.705083 -0.291876 0.076 Uiso 1 1 calc R . . . .
C25 C -0.5787(11) 0.7271(8) -0.3858(3) 0.071(2) Uani 1 1 d . . . . .
H25 H -0.685568 0.809638 -0.395675 0.086 Uiso 1 1 calc R . . . .
C26 C -0.3018(12) 0.5503(8) -0.4181(4) 0.079(2) Uani 1 1 d . . . . .
H26 H -0.213212 0.510588 -0.450359 0.095 Uiso 1 1 calc R . . . .
C27 C -0.4523(11) 0.6721(7) -0.4327(3) 0.0653(17) Uani 1 1 d . . . . .
H27 H -0.467941 0.717093 -0.474889 0.078 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 C1 1.207(5) . ?
O2 H2O 0.8400 . ?
O2 C1 1.331(6) . ?
O3 C2 1.443(6) . ?
O3 C16 1.400(6) . ?
C1 C2 1.510(6) . ?
C2 H2 1.0000 . ?
C2 C3 1.511(7) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 C4 1.515(8) . ?
C4 C5 1.386(7) . ?
C4 C6 1.384(7) . ?
C5 H5 0.9500 . ?
C5 C7 1.379(8) . ?
C6 H6 0.9500 . ?
C6 C8 1.377(7) . ?
C7 H7 0.9500 . ?
C7 C9 1.389(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(7) . ?
C9 C10 1.494(7) . ?
C10 C11 1.388(7) . ?
C10 C12 1.390(8) . ?
C11 H11 0.9500 . ?
C11 C13 1.379(9) . ?
C12 H12 0.9500 . ?
C12 C14 1.384(8) . ?
C13 H13 0.9500 . ?
C13 C15 1.364(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(7) . ?
C16 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C17 C19 1.371(8) . ?
C18 H18 0.9500 . ?
C18 C20 1.373(7) . ?
C19 H19 0.9500 . ?
C19 C21 1.399(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(7) . ?
C21 C22 1.482(7) . ?
C22 C23 1.401(8) . ?
C22 C24 1.385(7) . ?
C23 H23 0.9500 . ?
C23 C26 1.375(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(8) . ?
C25 H25 0.9500 . ?
C25 C27 1.365(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(9) . ?
C27 H27 0.9500 . ?

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
C1 O2 H2O 109.5 . . ?
C16 O3 C2 115.7(4) . . ?
O1 C1 O2 124.2(4) . . ?
O1 C1 C2 124.2(4) . . ?
O2 C1 C2 111.6(4) . . ?
O3 C2 C1 108.0(4) . . ?
O3 C2 H2 110.1 . . ?
O3 C2 C3 106.7(4) . . ?
C1 C2 H2 110.1 . . ?
C1 C2 C3 111.8(4) . . ?
C3 C2 H2 110.1 . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3AB 108.5 . . ?
C2 C3 C4 115.2(4) . . ?
H3A C3 H3AB 107.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3AB 108.5 . . ?
C5 C4 C3 120.7(5) . . ?
C6 C4 C3 122.3(5) . . ?
C6 C4 C5 117.1(5) . . ?
C4 C5 H5 119.2 . . ?
C7 C5 C4 121.5(5) . . ?
C7 C5 H5 119.2 . . ?
C4 C6 H6 119.3 . . ?
C8 C6 C4 121.4(5) . . ?
C8 C6 H6 119.3 . . ?
C5 C7 H7 119.0 . . ?
C5 C7 C9 122.0(5) . . ?
C9 C7 H7 119.0 . . ?
C6 C8 H8 118.9 . . ?
C6 C8 C9 122.1(5) . . ?
C9 C8 H8 118.9 . . ?
C7 C9 C8 115.9(5) . . ?
C7 C9 C10 121.9(5) . . ?
C8 C9 C10 122.2(5) . . ?
C11 C10 C9 121.8(5) . . ?
C11 C10 C12 115.9(6) . . ?
C12 C10 C9 122.3(5) . . ?
C10 C11 H11 118.9 . . ?
C13 C11 C10 122.2(6) . . ?
C13 C11 H11 118.9 . . ?
C10 C12 H12 119.0 . . ?
C14 C12 C10 121.9(6) . . ?
C14 C12 H12 119.0 . . ?
C11 C13 H13 119.6 . . ?
C15 C13 C11 120.8(6) . . ?
C15 C13 H13 119.6 . . ?
C12 C14 H14 119.7 . . ?
C15 C14 C12 120.5(6) . . ?
C15 C14 H14 119.7 . . ?
C13 C15 C14 118.7(6) . . ?
C13 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 O3 119.2(5) . . ?
C17 C16 C18 118.5(5) . . ?
C18 C16 O3 122.2(5) . . ?
C16 C17 H17 119.6 . . ?
C19 C17 C16 120.7(5) . . ?
C19 C17 H17 119.6 . . ?
C16 C18 H18 119.8 . . ?
C20 C18 C16 120.3(5) . . ?
C20 C18 H18 119.8 . . ?
C17 C19 H19 119.3 . . ?
C17 C19 C21 121.5(5) . . ?
C21 C19 H19 119.3 . . ?
C18 C20 H20 119.0 . . ?
C18 C20 C21 122.0(5) . . ?
C21 C20 H20 119.0 . . ?
C19 C21 C22 121.4(5) . . ?
C20 C21 C19 117.0(5) . . ?
C20 C21 C22 121.7(5) . . ?
C23 C22 C21 122.2(5) . . ?
C24 C22 C21 122.5(5) . . ?
C24 C22 C23 115.3(6) . . ?
C22 C23 H23 118.6 . . ?
C26 C23 C22 122.7(6) . . ?
C26 C23 H23 118.6 . . ?
C22 C24 H24 118.8 . . ?
C22 C24 C25 122.5(6) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C25 C24 120.4(6) . . ?
C27 C25 H25 119.8 . . ?
C23 C26 H26 120.0 . . ?
C23 C26 C27 120.0(7) . . ?
C27 C26 H26 120.0 . . ?
C25 C27 C26 119.1(6) . . ?
C25 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?

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 O3 -33.0(7) . . . . ?
O1 C1 C2 C3 84.1(6) . . . . ?
O2 C1 C2 O3 147.4(4) . . . . ?
O2 C1 C2 C3 -95.5(5) . . . . ?
O3 C2 C3 C4 163.3(4) . . . . ?
O3 C16 C17 C19 178.4(4) . . . . ?
O3 C16 C18 C20 -178.7(5) . . . . ?
C1 C2 C3 C4 45.4(6) . . . . ?
C2 O3 C16 C17 128.9(5) . . . . ?
C2 O3 C16 C18 -54.8(6) . . . . ?
C2 C3 C4 C5 -107.5(5) . . . . ?
C2 C3 C4 C6 72.6(6) . . . . ?
C3 C4 C5 C7 179.9(5) . . . . ?
C3 C4 C6 C8 179.3(5) . . . . ?
C4 C5 C7 C9 1.3(9) . . . . ?
C4 C6 C8 C9 0.3(9) . . . . ?
C5 C4 C6 C8 -0.5(8) . . . . ?
C5 C7 C9 C8 -1.5(8) . . . . ?
C5 C7 C9 C10 176.3(5) . . . . ?
C6 C4 C5 C7 -0.2(8) . . . . ?
C6 C8 C9 C7 0.7(8) . . . . ?
C6 C8 C9 C10 -177.1(5) . . . . ?
C7 C9 C10 C11 -13.1(8) . . . . ?
C7 C9 C10 C12 168.0(5) . . . . ?
C8 C9 C10 C11 164.6(6) . . . . ?
C8 C9 C10 C12 -14.4(8) . . . . ?
C9 C10 C11 C13 -178.4(6) . . . . ?
C9 C10 C12 C14 178.2(5) . . . . ?
C10 C11 C13 C15 -0.4(12) . . . . ?
C10 C12 C14 C15 0.8(10) . . . . ?
C11 C10 C12 C14 -0.8(9) . . . . ?
C11 C13 C15 C14 0.3(11) . . . . ?
C12 C10 C11 C13 0.6(10) . . . . ?
C12 C14 C15 C13 -0.5(10) . . . . ?
C16 O3 C2 C1 -69.8(5) . . . . ?
C16 O3 C2 C3 169.8(4) . . . . ?
C16 C17 C19 C21 0.5(8) . . . . ?
C16 C18 C20 C21 0.2(8) . . . . ?
C17 C16 C18 C20 -2.3(7) . . . . ?
C17 C19 C21 C20 -2.5(8) . . . . ?
C17 C19 C21 C22 179.4(5) . . . . ?
C18 C16 C17 C19 2.0(8) . . . . ?
C18 C20 C21 C19 2.2(8) . . . . ?
C18 C20 C21 C22 -179.8(5) . . . . ?
C19 C21 C22 C23 18.3(8) . . . . ?
C19 C21 C22 C24 -162.4(5) . . . . ?
C20 C21 C22 C23 -159.6(5) . . . . ?
C20 C21 C22 C24 19.7(8) . . . . ?
C21 C22 C23 C26 -179.9(6) . . . . ?
C21 C22 C24 C25 -179.0(5) . . . . ?
C22 C23 C26 C27 -0.9(11) . . . . ?
C22 C24 C25 C27 -1.4(9) . . . . ?
C23 C22 C24 C25 0.3(8) . . . . ?
C23 C26 C27 C25 -0.2(10) . . . . ?
C24 C22 C23 C26 0.8(9) . . . . ?
C24 C25 C27 C26 1.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(3)
2 0(3)

