# Electronic Supplementary Material (ESI) for Nanoscale Advances.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_81115MK_0m
_database_code_depnum_ccdc_archive 'CCDC 2075354'
loop_
_audit_author_name
_audit_author_address
'Naoki Aratani'
;Nara Institute of Science and Technology (NAIST)
Japan
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
5,11-bis(10-bromoanthracen-9-yl)anthra[2,3-d:6,7-d']bis([1,3]dioxole)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H24 Br2 O4, 3(C H2 Cl2)'
_chemical_formula_sum            'C47 H30 Br2 Cl6 O4'
_chemical_formula_weight         1031.23

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.810(3)
_cell_length_b                   8.3517(9)
_cell_length_c                   22.366(2)
_cell_angle_alpha                90
_cell_angle_beta                 111.7694(18)
_cell_angle_gamma                90
_cell_volume                     4130.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    90
_cell_measurement_reflns_used    3252
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      26.60

_exptl_crystal_description       prism

_exptl_crystal_colour            yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_F_000             2064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.398
_shelx_estimated_absorpt_T_min   0.715
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   
;
SADABS Sheldrick 1996
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.333

_diffrn_reflns_number            12530
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.842
_diffrn_reflns_theta_max         27.150
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4556
_reflns_number_gt                3536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'

_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'

_computing_data_reduction        'SAINT (Bruker AXS, 2004)'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'

_diffrn_radiation_source         'fine-focus sealed tube'


_diffrn_radiation_monochromator  graphite

_computing_publication_material  'XCIF (Bruker AXS, 2001)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+6.5271P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4556
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.00817(2) 0.27435(4) 1.07157(2) 0.02525(11) Uani 1 1 d . . . . .
C1 C 0.14081(14) 0.7974(4) 1.08902(14) 0.0182(6) Uani 1 1 d . . . . .
H1 H 0.1721 0.8556 1.0820 0.022 Uiso 1 1 calc R U . . .
C2 C 0.10941(14) 0.8679(4) 1.12178(15) 0.0220(7) Uani 1 1 d . . . . .
H2 H 0.1191 0.9738 1.1378 0.026 Uiso 1 1 calc R U . . .
C3 C 0.06194(14) 0.7825(4) 1.13198(15) 0.0258(7) Uani 1 1 d . . . . .
H3 H 0.0395 0.8331 1.1540 0.031 Uiso 1 1 calc R U . . .
C4 C 0.04840(14) 0.6308(4) 1.11080(14) 0.0219(7) Uani 1 1 d . . . . .
H4 H 0.0166 0.5763 1.1184 0.026 Uiso 1 1 calc R U . . .
C5 C 0.08088(13) 0.5501(4) 1.07710(13) 0.0156(6) Uani 1 1 d . . . . .
C6 C 0.06927(12) 0.3937(4) 1.05435(13) 0.0161(6) Uani 1 1 d . . . . .
C7 C 0.09920(13) 0.3185(4) 1.01903(14) 0.0161(6) Uani 1 1 d . . . . .
C8 C 0.08685(14) 0.1595(4) 0.99420(15) 0.0221(7) Uani 1 1 d . . . . .
H8 H 0.0565 0.0986 1.0018 0.027 Uiso 1 1 calc R U . . .
C9 C 0.11743(15) 0.0936(4) 0.96008(16) 0.0251(7) Uani 1 1 d . . . . .
H9 H 0.1085 -0.0127 0.9443 0.030 Uiso 1 1 calc R U . . .
C10 C 0.16268(14) 0.1823(4) 0.94781(16) 0.0221(7) Uani 1 1 d . . . . .
H10 H 0.1837 0.1349 0.9236 0.026 Uiso 1 1 calc R U . . .
C11 C 0.17643(13) 0.3331(4) 0.97003(14) 0.0169(6) Uani 1 1 d . . . . .
H11 H 0.2071 0.3900 0.9613 0.020 Uiso 1 1 calc R U . . .
C12 C 0.14552(12) 0.4091(4) 1.00665(13) 0.0133(6) Uani 1 1 d . . . . .
C13 C 0.15908(12) 0.5666(3) 1.02922(13) 0.0117(6) Uani 1 1 d . . . . .
C14 C 0.12774(12) 0.6382(4) 1.06491(13) 0.0137(6) Uani 1 1 d . . . . .
C15 C 0.20628(12) 0.6602(3) 1.01443(13) 0.0112(6) Uani 1 1 d . . . . .
C16 C 0.19226(12) 0.7211(3) 0.95167(13) 0.0114(5) Uani 1 1 d . . . . .
C17 C 0.13393(13) 0.6950(3) 0.90224(13) 0.0143(6) Uani 1 1 d . . . . .
H17 H 0.1042 0.6321 0.9101 0.017 Uiso 1 1 calc R U . . .
C18 C 0.12273(13) 0.7628(4) 0.84401(13) 0.0177(6) Uani 1 1 d . . . . .
C19 C 0.16642(13) 0.8538(4) 0.83045(13) 0.0166(6) Uani 1 1 d . . . . .
C20 C 0.22204(13) 0.8799(3) 0.87369(13) 0.0138(6) Uani 1 1 d . . . . .
H20 H 0.2508 0.9401 0.8628 0.017 Uiso 1 1 calc R U . . .
C21 C 0.23709(12) 0.8137(3) 0.93746(13) 0.0123(6) Uani 1 1 d . . . . .
C22 C 0.08067(18) 0.8513(6) 0.74299(18) 0.0503(13) Uani 1 1 d . . . . .
H22A H 0.0523 0.9429 0.7308 0.060 Uiso 1 1 calc R U . . .
H22B H 0.0738 0.7856 0.7041 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0000 0.4247(7) 0.7500 0.0394(13) Uani 1 2 d S T P . .
H23A H 0.0184 0.4947 0.7265 0.047 Uiso 0.5 1 calc R U P . .
H23B H -0.0184 0.4947 0.7735 0.047 Uiso 0.5 1 calc R U P . .
C24 C 0.2929(2) 0.1818(5) 0.2252(2) 0.0479(11) Uani 1 1 d . . . . .
H24A H 0.3296 0.2332 0.2231 0.058 Uiso 1 1 calc R U . . .
H24B H 0.2794 0.2462 0.2546 0.058 Uiso 1 1 calc R U . . .
Cl1 Cl 0.05716(4) 0.31040(14) 0.80591(5) 0.0429(3) Uani 1 1 d . . . . .
Cl2 Cl 0.23521(5) 0.18245(12) 0.14720(5) 0.0414(2) Uani 1 1 d . . . . .
Cl3 Cl 0.31124(5) -0.00944(13) 0.25668(5) 0.0468(3) Uani 1 1 d . . . . .
O1 O 0.07005(10) 0.7576(3) 0.79072(10) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.14141(10) 0.9081(3) 0.76781(10) 0.0257(5) Uani 1 1 d . . . . .


_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 C6 1.917(3) . ?
C1 C2 1.360(4) . ?
C1 C14 1.425(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.425(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.349(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.433(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 C14 1.445(4) . ?
C6 C7 1.394(4) . ?
C7 C8 1.427(4) . ?
C7 C12 1.447(4) . ?
C8 C9 1.352(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.416(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.349(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.436(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(4) . ?
C13 C14 1.412(4) . ?
C13 C15 1.503(4) . ?
C15 C21 1.396(4) 7_567 ?
C15 C16 1.412(4) . ?
C16 C17 1.435(4) . ?
C16 C21 1.445(4) . ?
C17 C18 1.353(4) . ?
C17 H17 0.9500 . ?
C18 O1 1.374(3) . ?
C18 C19 1.409(4) . ?
C19 C20 1.337(4) . ?
C19 O2 1.380(3) . ?
C20 C21 1.446(4) . ?
C20 H20 0.9500 . ?
C21 C15 1.396(4) 7_567 ?
C22 O1 1.420(4) . ?
C22 O2 1.425(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 Cl1 1.751(3) . ?
C23 Cl1 1.751(3) 2_556 ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 Cl3 1.734(4) . ?
C24 Cl2 1.776(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
C2 C1 C14 121.4(3) . . ?
C2 C1 H1 119.3 . . ?
C14 C1 H1 119.3 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 124.1(3) . . ?
C6 C5 C14 118.2(3) . . ?
C4 C5 C14 117.7(3) . . ?
C7 C6 C5 123.8(3) . . ?
C7 C6 Br1 117.7(2) . . ?
C5 C6 Br1 118.5(2) . . ?
C6 C7 C8 124.4(3) . . ?
C6 C7 C12 117.3(3) . . ?
C8 C7 C12 118.3(3) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 C7 120.8(3) . . ?
C11 C12 C7 117.8(3) . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 C15 119.9(2) . . ?
C14 C13 C15 119.9(3) . . ?
C13 C14 C1 121.5(3) . . ?
C13 C14 C5 119.8(3) . . ?
C1 C14 C5 118.7(2) . . ?
C21 C15 C16 121.0(2) 7_567 . ?
C21 C15 C13 119.9(2) 7_567 . ?
C16 C15 C13 119.1(2) . . ?
C15 C16 C17 121.0(2) . . ?
C15 C16 C21 119.3(2) . . ?
C17 C16 C21 119.6(2) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C17 C18 O1 127.8(3) . . ?
C17 C18 C19 122.4(3) . . ?
O1 C18 C19 109.9(2) . . ?
C20 C19 O2 128.3(3) . . ?
C20 C19 C18 123.0(3) . . ?
O2 C19 C18 108.7(2) . . ?
C19 C20 C21 117.9(3) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C15 C21 C20 121.1(3) 7_567 . ?
C15 C21 C16 119.7(2) 7_567 . ?
C20 C21 C16 119.2(3) . . ?
O1 C22 O2 109.2(3) . . ?
O1 C22 H22A 109.8 . . ?
O2 C22 H22A 109.8 . . ?
O1 C22 H22B 109.8 . . ?
O2 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
Cl1 C23 Cl1 113.9(3) . 2_556 ?
Cl1 C23 H23A 108.8 . . ?
Cl1 C23 H23A 108.8 2_556 . ?
Cl1 C23 H23B 108.8 . . ?
Cl1 C23 H23B 108.8 2_556 . ?
H23A C23 H23B 107.7 . . ?
Cl3 C24 Cl2 112.8(2) . . ?
Cl3 C24 H24A 109.0 . . ?
Cl2 C24 H24A 109.0 . . ?
Cl3 C24 H24B 109.0 . . ?
Cl2 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C18 O1 C22 106.0(2) . . ?
C19 O2 C22 106.2(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
C14 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C4 1.5(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 179.7(3) . . . . ?
C3 C4 C5 C14 -1.7(4) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C14 C5 C6 C7 -1.7(4) . . . . ?
C4 C5 C6 Br1 -2.4(4) . . . . ?
C14 C5 C6 Br1 178.9(2) . . . . ?
C5 C6 C7 C8 -178.6(3) . . . . ?
Br1 C6 C7 C8 0.8(4) . . . . ?
C5 C6 C7 C12 1.0(4) . . . . ?
Br1 C6 C7 C12 -179.6(2) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C10 C11 C12 C13 -179.2(3) . . . . ?
C10 C11 C12 C7 0.1(4) . . . . ?
C6 C7 C12 C13 -0.4(4) . . . . ?
C8 C7 C12 C13 179.2(3) . . . . ?
C6 C7 C12 C11 -179.7(3) . . . . ?
C8 C7 C12 C11 -0.1(4) . . . . ?
C11 C12 C13 C14 179.8(3) . . . . ?
C7 C12 C13 C14 0.5(4) . . . . ?
C11 C12 C13 C15 0.8(4) . . . . ?
C7 C12 C13 C15 -178.5(3) . . . . ?
C12 C13 C14 C1 179.4(3) . . . . ?
C15 C13 C14 C1 -1.6(4) . . . . ?
C12 C13 C14 C5 -1.2(4) . . . . ?
C15 C13 C14 C5 177.8(2) . . . . ?
C2 C1 C14 C13 178.1(3) . . . . ?
C2 C1 C14 C5 -1.3(4) . . . . ?
C6 C5 C14 C13 1.7(4) . . . . ?
C4 C5 C14 C13 -177.0(3) . . . . ?
C6 C5 C14 C1 -178.8(3) . . . . ?
C4 C5 C14 C1 2.4(4) . . . . ?
C12 C13 C15 C21 -105.7(3) . . . 7_567 ?
C14 C13 C15 C21 75.4(4) . . . 7_567 ?
C12 C13 C15 C16 74.7(3) . . . . ?
C14 C13 C15 C16 -104.3(3) . . . . ?
C21 C15 C16 C17 -179.7(3) 7_567 . . . ?
C13 C15 C16 C17 0.0(4) . . . . ?
C21 C15 C16 C21 -0.8(4) 7_567 . . . ?
C13 C15 C16 C21 178.9(2) . . . . ?
C15 C16 C17 C18 177.1(3) . . . . ?
C21 C16 C17 C18 -1.8(4) . . . . ?
C16 C17 C18 O1 -178.0(3) . . . . ?
C16 C17 C18 C19 1.4(4) . . . . ?
C17 C18 C19 C20 0.1(5) . . . . ?
O1 C18 C19 C20 179.6(3) . . . . ?
C17 C18 C19 O2 -179.3(3) . . . . ?
O1 C18 C19 O2 0.3(4) . . . . ?
O2 C19 C20 C21 178.0(3) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C15 -178.2(3) . . . 7_567 ?
C19 C20 C21 C16 0.8(4) . . . . ?
C15 C16 C21 C15 0.8(4) . . . 7_567 ?
C17 C16 C21 C15 179.7(3) . . . 7_567 ?
C15 C16 C21 C20 -178.2(3) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C17 C18 O1 C22 178.1(4) . . . . ?
C19 C18 O1 C22 -1.4(4) . . . . ?
O2 C22 O1 C18 2.1(5) . . . . ?
C20 C19 O2 C22 -178.3(4) . . . . ?
C18 C19 O2 C22 1.0(4) . . . . ?
O1 C22 O2 C19 -1.9(5) . . . . ?

_refine_diff_density_max         0.659
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.087

