# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_twining0131_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2323143'
loop_
_audit_author_name
_audit_author_address
'Yumi Yakiyama'
;Osaka University
Japan
;
_audit_update_record             
;
2024-03-07 deposited with the CCDC.	2024-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_twining0131_twin1_hklf4 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: This may be due to the remaining 2 strong residual densities which are crystallographically artifact. 
;
# Added during the CSD deposition process: Thursday 07 March 2024 12:29 AM
# end Validation Reply Form

_audit_creation_date             2024-03-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H15 Br O2'
_chemical_formula_sum            'C27 H15 Br O2'
_chemical_formula_weight         451.30
_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'
Br Br -0.6763 1.2805 '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                   17.7637(6)
_cell_length_b                   15.5820(5)
_cell_length_c                   7.0233(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.518(3)
_cell_angle_gamma                90
_cell_volume                     1935.00(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5744
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.3330
_cell_measurement_theta_min      5.6270
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.491
_exptl_absorpt_coefficient_mu    3.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5418
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.131
_diffrn_reflns_theta_min         5.003
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.934
_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   5.00   0.50    0.23    --  -47.45  80.00 -13.00  150
  2  ω     86.00 113.00   0.50    0.23    --   47.45 125.00-150.00   54
  3  ω     84.00 120.00   0.50    0.23    --   47.45 125.00-180.00   72
  4  ω    117.00 142.00   0.50    0.91    --   70.50  80.00 -13.00   50
  5  ω     22.00  47.00   0.50    0.91    --   70.50 -80.00-136.00   50
  6  ω     13.00  38.00   0.50    0.23    --   47.45 -80.00-136.00   50
  7  ω      0.00  82.00   0.50    0.91    --   70.50 -37.00-150.00  164
  8  ω    -97.00 -24.00   0.50    0.23    --  -47.45 -80.00-136.00  146
  9  ω    -94.00 -36.00   0.50    0.91    -- -106.49  37.00 -90.00  116
 10  ω    -91.00 -55.00   0.50    0.91    -- -106.49 125.00  30.00   72
 11  ω   -110.00 -35.00   0.50    0.91    -- -106.49 125.00   0.00  150
 12  ω   -120.00 -37.00   0.50    0.91    -- -106.49  80.00 -13.00  166
 13  ω   -128.00 -95.00   0.50    0.91    -- -106.49 -37.00 -90.00   66
 14  ω   -142.00 -97.00   0.50    0.91    -- -106.49 -19.00 -60.00   90
 15  ω   -162.00-106.00   0.50    0.91    -- -106.49 -80.00-136.00  112
 16  ω   -166.00 -86.00   0.50    0.91    -- -106.49 -99.00 -60.00  160
 17  ω   -177.00-136.00   0.50    0.91    -- -106.49 -37.00 -90.00   82
 18  ω   -176.00-151.00   0.50    0.91    -- -106.49 -19.00 -60.00   50
 19  ω   -111.00 -56.00   0.50    0.91    -- -106.49 125.00-180.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4313
_reflns_number_total             5418
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.083
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.680
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1178
_refine_ls_restrained_S_all      1.680
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3630
_refine_ls_wR_factor_ref         0.3890
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9(2)
 0.19(4) -0.1(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C27(H27), C2(H2), C1(H1), C24(H24), C26(H26), C7(H7), C8(H8),
 C13(H13), C12(H12), C3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Br1 Br 0.24061(6) 0.84570(6) 0.33291(19) 0.0768(5) Uani 1 1 d . . . . .
O2 O 0.5753(3) 0.8718(4) 0.5893(9) 0.0585(13) Uani 1 1 d . . . . .
O1 O 0.5908(4) 0.7463(3) 0.4384(10) 0.0585(15) Uani 1 1 d . . . . .
C4 C 0.7963(6) 0.4977(5) 0.6729(11) 0.0614(19) Uani 1 1 d . . . . .
C23 C 0.4510(5) 0.8120(6) 0.6244(15) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.471762 0.778988 0.730506 0.080 Uiso 1 1 calc R U . . .
C27 C 0.4679(5) 0.9132(5) 0.3724(13) 0.0604(19) Uani 1 1 d . . . . .
H27 H 0.499836 0.949413 0.306715 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4973(5) 0.8647(5) 0.5265(13) 0.0559(17) Uani 1 1 d . . . . .
C2 C 0.6623(5) 0.5079(5) 0.6478(12) 0.0599(18) Uani 1 1 d . . . . .
H2 H 0.614715 0.479793 0.644104 0.072 Uiso 1 1 calc R U . A 2
C1 C 0.6635(5) 0.5977(5) 0.6296(11) 0.0537(16) Uani 1 1 d . . . . .
H1 H 0.616983 0.628127 0.615711 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6185(5) 0.8043(5) 0.5368(11) 0.0553(17) Uani 1 1 d . . . . .
C6 C 0.9250(5) 0.5544(5) 0.7082(13) 0.062(2) Uani 1 1 d . . . . .
C24 C 0.3762(5) 0.8081(5) 0.5674(15) 0.067(2) Uani 1 1 d . . . . .
H24 H 0.344454 0.772325 0.634740 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3917(5) 0.9082(5) 0.3153(13) 0.065(2) Uani 1 1 d . . . . .
H26 H 0.370637 0.940909 0.209144 0.078 Uiso 1 1 calc R U . . .
C7 C 1.0001(5) 0.5869(6) 0.7402(13) 0.068(2) Uani 1 1 d . . . . .
H7 H 1.041352 0.548113 0.760920 0.082 Uiso 1 1 calc R U . B 2
C5 C 0.8785(5) 0.4683(6) 0.7057(14) 0.065(2) Uani 1 1 d . . . . .
H5A H 0.891670 0.430221 0.600995 0.078 Uiso 1 1 calc R U . . .
H5B H 0.888081 0.437469 0.828871 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6988(5) 0.8106(5) 0.6032(11) 0.0534(16) Uani 1 1 d . . . . .
C8 C 1.0142(5) 0.6765(7) 0.7416(16) 0.072(2) Uani 1 1 d . . . C 2
H8 H 1.064912 0.696134 0.763911 0.087 Uiso 1 1 calc R U . C 2
C10 C 0.9425(5) 0.8373(5) 0.7097(14) 0.0589(19) Uani 1 1 d . . . . .
H10A H 0.961860 0.863330 0.833504 0.071 Uiso 1 1 calc R U . . .
H10B H 0.967484 0.865114 0.605661 0.071 Uiso 1 1 calc R U . . .
C20 C 0.7312(5) 0.6434(5) 0.6313(10) 0.0524(17) Uani 1 1 d . . . . .
C13 C 0.7300(5) 0.8946(5) 0.6227(11) 0.0575(18) Uani 1 1 d . . . . .
H13 H 0.695940 0.941769 0.609258 0.069 Uiso 1 1 calc R U . . .
C25 C 0.3454(6) 0.8549(5) 0.4140(17) 0.067(2) Uani 1 1 d . . . . .
C15 C 0.7481(5) 0.7379(5) 0.6250(10) 0.0475(16) Uani 1 1 d . . . . .
C17 C 0.8840(4) 0.7022(5) 0.6789(12) 0.0541(17) Uani 1 1 d . . . . .
C18 C 0.8712(4) 0.6160(5) 0.6768(11) 0.0540(16) Uani 1 1 d . . . . .
C11 C 0.8570(5) 0.8451(4) 0.6759(12) 0.0533(18) Uani 1 1 d . . . . .
C9 C 0.9554(6) 0.7378(6) 0.7111(14) 0.060(2) Uani 1 1 d . . . . .
C16 C 0.8245(5) 0.7621(5) 0.6581(12) 0.0511(17) Uani 1 1 d . . . . .
C19 C 0.7949(5) 0.5890(5) 0.6561(11) 0.0527(17) Uani 1 1 d . . . . .
C12 C 0.8061(5) 0.9125(5) 0.6598(11) 0.0570(18) Uani 1 1 d . . . . .
H12 H 0.823203 0.970134 0.673940 0.068 Uiso 1 1 calc R U . . .
C3 C 0.7290(5) 0.4572(5) 0.6714(12) 0.0582(18) Uani 1 1 d . . . D 2
H3 H 0.726335 0.396693 0.685741 0.070 Uiso 1 1 calc R U . D 2


_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
Br1 C25 1.898(11) . ?
O2 C22 1.418(10) . ?
O2 C21 1.374(10) . ?
O1 C21 1.213(10) . ?
C4 C5 1.528(13) . ?
C4 C19 1.428(11) . ?
C4 C3 1.351(13) . ?
C23 H23 0.9500 . ?
C23 C22 1.390(12) . ?
C23 C24 1.352(14) . ?
C27 H27 0.9500 . ?
C27 C22 1.381(12) . ?
C27 C26 1.377(13) . ?
C2 H2 0.9500 . ?
C2 C1 1.406(11) . ?
C2 C3 1.420(12) . ?
C1 H1 0.9500 . ?
C1 C20 1.397(12) . ?
C21 C14 1.462(12) . ?
C6 C7 1.425(13) . ?
C6 C5 1.574(13) . ?
C6 C18 1.358(11) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(14) . ?
C26 H26 0.9500 . ?
C26 C25 1.400(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.418(14) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C14 C13 1.423(12) . ?
C14 C15 1.430(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(13) . ?
C10 C9 1.568(11) . ?
C20 C15 1.504(11) . ?
C20 C19 1.411(12) . ?
C13 H13 0.9500 . ?
C13 C12 1.381(13) . ?
C15 C16 1.407(13) . ?
C17 C18 1.362(12) . ?
C17 C9 1.383(13) . ?
C17 C16 1.407(12) . ?
C18 C19 1.415(11) . ?
C11 C16 1.417(11) . ?
C11 C12 1.384(12) . ?
C12 H12 0.9500 . ?
C3 H3 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
C21 O2 C22 114.2(6) . . ?
C19 C4 C5 108.6(8) . . ?
C3 C4 C5 134.0(8) . . ?
C3 C4 C19 117.2(8) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C24 C23 C22 119.5(8) . . ?
C22 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C22 119.0(8) . . ?
C23 C22 O2 120.0(7) . . ?
C27 C22 O2 119.0(7) . . ?
C27 C22 C23 120.9(8) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 123.0(8) . . ?
C3 C2 H2 118.5 . . ?
C2 C1 H1 119.1 . . ?
C20 C1 C2 121.9(7) . . ?
C20 C1 H1 119.1 . . ?
O2 C21 C14 114.6(7) . . ?
O1 C21 O2 121.2(8) . . ?
O1 C21 C14 124.2(7) . . ?
C7 C6 C5 141.9(7) . . ?
C18 C6 C7 114.0(8) . . ?
C18 C6 C5 103.9(8) . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(9) . . ?
C25 C24 H24 119.5 . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C25 119.9(8) . . ?
C25 C26 H26 120.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.6 . . ?
C4 C5 C6 103.9(7) . . ?
C4 C5 H5A 111.0 . . ?
C4 C5 H5B 111.0 . . ?
C6 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C13 C14 C21 116.8(7) . . ?
C13 C14 C15 119.4(8) . . ?
C15 C14 C21 123.3(7) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.4(9) . . ?
C9 C8 H8 118.8 . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
C11 C10 C9 102.9(6) . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
C1 C20 C15 132.3(8) . . ?
C1 C20 C19 111.9(7) . . ?
C19 C20 C15 115.6(7) . . ?
C14 C13 H13 117.7 . . ?
C12 C13 C14 124.6(8) . . ?
C12 C13 H13 117.7 . . ?
C24 C25 Br1 120.1(8) . . ?
C24 C25 C26 119.7(9) . . ?
C26 C25 Br1 120.2(8) . . ?
C14 C15 C20 131.0(8) . . ?
C16 C15 C14 112.1(7) . . ?
C16 C15 C20 116.7(7) . . ?
C18 C17 C9 123.1(7) . . ?
C18 C17 C16 122.0(7) . . ?
C9 C17 C16 114.8(7) . . ?
C6 C18 C17 125.6(8) . . ?
C6 C18 C19 117.3(8) . . ?
C17 C18 C19 116.9(7) . . ?
C16 C11 C10 109.5(7) . . ?
C12 C11 C10 135.2(7) . . ?
C12 C11 C16 115.4(8) . . ?
C8 C9 C10 140.7(9) . . ?
C17 C9 C8 114.0(8) . . ?
C17 C9 C10 105.3(8) . . ?
C15 C16 C11 129.6(8) . . ?
C17 C16 C15 122.9(7) . . ?
C17 C16 C11 107.5(8) . . ?
C20 C19 C4 128.1(8) . . ?
C20 C19 C18 125.6(8) . . ?
C18 C19 C4 106.2(7) . . ?
C13 C12 C11 118.9(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C4 C3 C2 118.0(8) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?

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
O2 C21 C14 C13 -30.8(9) . . . . ?
O2 C21 C14 C15 157.3(7) . . . . ?
O1 C21 C14 C13 147.1(8) . . . . ?
O1 C21 C14 C15 -24.8(12) . . . . ?
C23 C24 C25 Br1 178.3(7) . . . . ?
C23 C24 C25 C26 -0.5(14) . . . . ?
C27 C26 C25 Br1 -178.6(7) . . . . ?
C27 C26 C25 C24 0.2(14) . . . . ?
C22 O2 C21 O1 2.9(11) . . . . ?
C22 O2 C21 C14 -179.2(6) . . . . ?
C22 C23 C24 C25 0.4(14) . . . . ?
C22 C27 C26 C25 0.3(13) . . . . ?
C2 C1 C20 C15 -176.3(7) . . . . ?
C2 C1 C20 C19 -1.0(10) . . . . ?
C1 C2 C3 C4 -1.2(12) . . . . ?
C1 C20 C15 C14 -4.5(13) . . . . ?
C1 C20 C15 C16 170.7(8) . . . . ?
C1 C20 C19 C4 1.8(11) . . . . ?
C1 C20 C19 C18 -175.5(7) . . . . ?
C21 O2 C22 C23 78.8(10) . . . . ?
C21 O2 C22 C27 -103.7(8) . . . . ?
C21 C14 C13 C12 -171.4(7) . . . . ?
C21 C14 C15 C20 -15.0(12) . . . . ?
C21 C14 C15 C16 169.6(7) . . . . ?
C6 C7 C8 C9 -0.2(15) . . . . ?
C6 C18 C19 C4 -0.8(10) . . . . ?
C6 C18 C19 C20 177.0(8) . . . . ?
C24 C23 C22 O2 177.6(8) . . . . ?
C24 C23 C22 C27 0.2(14) . . . . ?
C26 C27 C22 O2 -178.0(7) . . . . ?
C26 C27 C22 C23 -0.5(13) . . . . ?
C7 C6 C5 C4 174.8(11) . . . . ?
C7 C6 C18 C17 -1.7(12) . . . . ?
C7 C6 C18 C19 -176.0(7) . . . . ?
C7 C8 C9 C10 175.9(10) . . . . ?
C7 C8 C9 C17 -0.4(14) . . . . ?
C5 C4 C19 C20 -177.8(7) . . . . ?
C5 C4 C19 C18 0.0(9) . . . . ?
C5 C4 C3 C2 175.7(9) . . . . ?
C5 C6 C7 C8 -174.3(11) . . . . ?
C5 C6 C18 C17 175.5(7) . . . . ?
C5 C6 C18 C19 1.1(10) . . . . ?
C14 C13 C12 C11 1.4(11) . . . . ?
C14 C15 C16 C17 -178.1(7) . . . . ?
C14 C15 C16 C11 1.5(12) . . . . ?
C10 C11 C16 C15 -179.6(8) . . . . ?
C10 C11 C16 C17 0.1(9) . . . . ?
C10 C11 C12 C13 178.2(9) . . . . ?
C20 C15 C16 C17 5.8(11) . . . . ?
C20 C15 C16 C11 -174.6(7) . . . . ?
C13 C14 C15 C20 173.3(7) . . . . ?
C13 C14 C15 C16 -2.1(10) . . . . ?
C15 C14 C13 C12 0.8(11) . . . . ?
C15 C20 C19 C4 178.0(7) . . . . ?
C15 C20 C19 C18 0.6(11) . . . . ?
C17 C18 C19 C4 -175.6(7) . . . . ?
C17 C18 C19 C20 2.2(11) . . . . ?
C18 C6 C7 C8 1.2(13) . . . . ?
C18 C6 C5 C4 -1.0(9) . . . . ?
C18 C17 C9 C8 0.0(13) . . . . ?
C18 C17 C9 C10 -177.5(7) . . . . ?
C18 C17 C16 C15 -3.0(12) . . . . ?
C18 C17 C16 C11 177.3(7) . . . . ?
C11 C10 C9 C8 -175.7(12) . . . . ?
C11 C10 C9 C17 0.7(9) . . . . ?
C9 C10 C11 C16 -0.5(9) . . . . ?
C9 C10 C11 C12 179.4(9) . . . . ?
C9 C17 C18 C6 1.1(13) . . . . ?
C9 C17 C18 C19 175.5(8) . . . . ?
C9 C17 C16 C15 -179.9(8) . . . . ?
C9 C17 C16 C11 0.4(10) . . . . ?
C16 C17 C18 C6 -175.5(8) . . . . ?
C16 C17 C18 C19 -1.1(11) . . . . ?
C16 C17 C9 C8 176.8(8) . . . . ?
C16 C17 C9 C10 -0.7(10) . . . . ?
C16 C11 C12 C13 -2.0(11) . . . . ?
C19 C4 C5 C6 0.6(9) . . . . ?
C19 C4 C3 C2 1.8(11) . . . . ?
C19 C20 C15 C14 -179.6(7) . . . . ?
C19 C20 C15 C16 -4.4(9) . . . . ?
C12 C11 C16 C15 0.5(13) . . . . ?
C12 C11 C16 C17 -179.8(7) . . . . ?
C3 C4 C5 C6 -173.7(9) . . . . ?
C3 C4 C19 C20 -2.4(12) . . . . ?
C3 C4 C19 C18 175.4(7) . . . . ?
C3 C2 C1 C20 0.8(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
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9(2)
2 0.19(4)
3 -0.1(2)

_twin_special_details            
;
Component 2 rotated by 179.8241° 
around [-0.25 -0.00 0.97] (reciprocal) or [-0.00 -0.00 1.00] (direct)
;
