# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_x1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2f82c5
_database_code_depnum_ccdc_archive 'CCDC 2242086'
loop_
_audit_author_name
_audit_author_address
wanghong
;Nanchang university
China
;
_audit_update_record             
;
2023-02-15 deposited with the CCDC.	2024-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H22 O2'
_chemical_formula_weight         450.50

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'

_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                   22.2806(4)
_cell_length_b                   10.11806(12)
_cell_length_c                   22.3649(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.7377(18)
_cell_angle_gamma                90
_cell_volume                     4774.64(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.601
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19888
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.175
_diffrn_reflns_theta_max         68.178
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4281
_reflns_number_gt                3514
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0782P)²+1.6094P] 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         4281
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1333
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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
O2 O 0.67356(6) -0.03755(11) 0.43188(6) 0.0529(3) Uani 1 1 d . . . . .
O1 O 0.64295(6) 0.57721(13) 0.31520(7) 0.0672(4) Uani 1 1 d . . . . .
C18 C 0.72788(7) 0.17606(14) 0.42233(7) 0.0383(3) Uani 1 1 d . . . . .
C10 C 0.76337(7) 0.39821(14) 0.36486(7) 0.0388(4) Uani 1 1 d . . . . .
C19 C 0.79013(7) 0.18854(14) 0.41909(7) 0.0388(4) Uani 1 1 d . . . . .
C9 C 0.68342(7) 0.27163(15) 0.39514(7) 0.0394(4) Uani 1 1 d . . . . .
C17 C 0.80784(7) 0.29627(15) 0.38928(7) 0.0399(4) Uani 1 1 d . . . . .
C11 C 0.78317(7) 0.52139(15) 0.33899(7) 0.0405(4) Uani 1 1 d . . . . .
C28 C 0.78925(8) -0.00313(16) 0.47663(7) 0.0428(4) Uani 1 1 d . . . . .
C8 C 0.70223(7) 0.38336(15) 0.36734(7) 0.0393(4) Uani 1 1 d . . . . .
C29 C 0.82777(8) 0.07479(15) 0.45229(7) 0.0408(4) Uani 1 1 d . . . . .
C27 C 0.72326(8) 0.05390(15) 0.46048(8) 0.0427(4) Uani 1 1 d . . . . .
H27 H 0.717606 0.084269 0.499935 0.051 Uiso 1 1 calc R U . . .
C20 C 0.87160(8) 0.30497(15) 0.38064(8) 0.0440(4) Uani 1 1 d . . . . .
C5 C 0.61519(8) 0.28538(16) 0.38820(8) 0.0454(4) Uani 1 1 d . . . . .
C7 C 0.64604(8) 0.47260(16) 0.34245(8) 0.0473(4) Uani 1 1 d . . . . .
C30 C 0.89098(8) 0.03941(16) 0.46337(8) 0.0485(4) Uani 1 1 d . . . . .
H30 H 0.917269 0.090997 0.447920 0.058 Uiso 1 1 calc R U . . .
C33 C 0.81296(8) -0.11590(16) 0.51145(8) 0.0491(4) Uani 1 1 d . . . . .
H33 H 0.787265 -0.167007 0.527864 0.059 Uiso 1 1 calc R U . . .
C6 C 0.59339(8) 0.40464(17) 0.35733(8) 0.0495(4) Uani 1 1 d . . . . .
C14 C 0.82330(8) 0.75006(18) 0.29467(9) 0.0541(5) Uani 1 1 d . . . . .
H14 H 0.836704 0.826602 0.279721 0.065 Uiso 1 1 calc R U . . .
C12 C 0.80315(9) 0.62887(17) 0.37780(9) 0.0552(5) Uani 1 1 d . . . . .
H12 H 0.803325 0.625032 0.419400 0.066 Uiso 1 1 calc R U . . .
C16 C 0.78380(10) 0.52905(18) 0.27777(8) 0.0576(5) Uani 1 1 d . . . . .
H16 H 0.770804 0.456880 0.250962 0.069 Uiso 1 1 calc R U . . .
C32 C 0.87510(9) -0.15108(18) 0.52137(9) 0.0562(5) Uani 1 1 d . . . . .
H32 H 0.891241 -0.227293 0.544097 0.067 Uiso 1 1 calc R U . . .
C31 C 0.91381(9) -0.07420(18) 0.49788(9) 0.0560(5) Uani 1 1 d . . . . .
H31 H 0.955763 -0.099116 0.505353 0.067 Uiso 1 1 calc R U . . .
C21 C 0.88007(9) 0.2519(2) 0.32657(9) 0.0600(5) Uani 1 1 d . . . . .
H21 H 0.846802 0.207340 0.297536 0.072 Uiso 1 1 calc R U . . .
C13 C 0.82311(10) 0.74336(18) 0.35544(9) 0.0598(5) Uani 1 1 d . . . . .
H13 H 0.836393 0.815681 0.382082 0.072 Uiso 1 1 calc R U . . .
C25 C 0.92183(9) 0.36878(19) 0.42340(10) 0.0614(5) Uani 1 1 d . . . . .
H25 H 0.917086 0.405200 0.459795 0.074 Uiso 1 1 calc R U . . .
C4 C 0.57342(9) 0.2035(2) 0.40520(10) 0.0611(5) Uani 1 1 d . . . . .
H4 H 0.586881 0.122922 0.424978 0.073 Uiso 1 1 calc R U . . .
C15 C 0.80362(10) 0.64327(19) 0.25585(9) 0.0632(5) Uani 1 1 d . . . . .
H15 H 0.803560 0.647532 0.214292 0.076 Uiso 1 1 calc R U . . .
C26 C 0.67363(10) -0.0863(2) 0.37227(10) 0.0666(5) Uani 1 1 d . . . . .
H26A H 0.655377 -0.021340 0.340293 0.100 Uiso 1 1 calc R U . . .
H26B H 0.649173 -0.166165 0.362519 0.100 Uiso 1 1 calc R U . . .
H26C H 0.716394 -0.104214 0.373743 0.100 Uiso 1 1 calc R U . . .
C1 C 0.53123(9) 0.4447(2) 0.34432(11) 0.0658(5) Uani 1 1 d . . . . .
H1 H 0.517241 0.524284 0.323739 0.079 Uiso 1 1 calc R U . . .
C22 C 0.93725(10) 0.2645(3) 0.31547(12) 0.0782(7) Uani 1 1 d . . . . .
H22 H 0.942161 0.229813 0.278811 0.094 Uiso 1 1 calc R U . . .
C3 C 0.51102(10) 0.2447(2) 0.39200(12) 0.0789(7) Uani 1 1 d . . . . .
H3 H 0.482548 0.190757 0.403202 0.095 Uiso 1 1 calc R U . . .
C24 C 0.97964(10) 0.3790(2) 0.41236(13) 0.0786(7) Uani 1 1 d . . . . .
H24 H 1.013660 0.420627 0.441797 0.094 Uiso 1 1 calc R U . . .
C2 C 0.49043(10) 0.3639(2) 0.36262(13) 0.0788(7) Uani 1 1 d . . . . .
H2 H 0.448619 0.389972 0.355073 0.095 Uiso 1 1 calc R U . . .
C23 C 0.98657(11) 0.3279(3) 0.35831(14) 0.0847(8) Uani 1 1 d . . . . .
H23 H 1.025071 0.336456 0.350752 0.102 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
O2 C26 1.422(2) . ?
O2 C27 1.4271(19) . ?
O1 C7 1.212(2) . ?
C18 C9 1.378(2) . ?
C18 C19 1.418(2) . ?
C18 C27 1.524(2) . ?
C10 C8 1.389(2) . ?
C10 C17 1.413(2) . ?
C10 C11 1.499(2) . ?
C19 C17 1.399(2) . ?
C19 C29 1.476(2) . ?
C9 C8 1.417(2) . ?
C9 C5 1.484(2) . ?
C17 C20 1.497(2) . ?
C11 C12 1.373(2) . ?
C11 C16 1.376(2) . ?
C28 C33 1.387(2) . ?
C28 C29 1.398(2) . ?
C28 C27 1.511(2) . ?
C8 C7 1.498(2) . ?
C29 C30 1.396(2) . ?
C27 H27 0.9800 . ?
C20 C25 1.377(3) . ?
C20 C21 1.390(2) . ?
C5 C4 1.387(2) . ?
C5 C6 1.398(2) . ?
C7 C6 1.487(2) . ?
C30 C31 1.387(2) . ?
C30 H30 0.9300 . ?
C33 C32 1.377(3) . ?
C33 H33 0.9300 . ?
C6 C1 1.381(2) . ?
C14 C13 1.362(3) . ?
C14 C15 1.367(3) . ?
C14 H14 0.9300 . ?
C12 C13 1.390(2) . ?
C12 H12 0.9300 . ?
C16 C15 1.382(2) . ?
C16 H16 0.9300 . ?
C32 C31 1.384(3) . ?
C32 H32 0.9300 . ?
C31 H31 0.9300 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C13 H13 0.9300 . ?
C25 C24 1.391(3) . ?
C25 H25 0.9300 . ?
C4 C3 1.389(3) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C1 C2 1.379(3) . ?
C1 H1 0.9300 . ?
C22 C23 1.364(4) . ?
C22 H22 0.9300 . ?
C3 C2 1.380(3) . ?
C3 H3 0.9300 . ?
C24 C23 1.368(4) . ?
C24 H24 0.9300 . ?
C2 H2 0.9300 . ?
C23 H23 0.9300 . ?

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
C26 O2 C27 114.25(13) . . ?
C9 C18 C19 119.43(13) . . ?
C9 C18 C27 130.38(14) . . ?
C19 C18 C27 110.12(13) . . ?
C8 C10 C17 118.72(13) . . ?
C8 C10 C11 121.29(13) . . ?
C17 C10 C11 119.96(13) . . ?
C17 C19 C18 121.61(14) . . ?
C17 C19 C29 130.20(14) . . ?
C18 C19 C29 108.17(13) . . ?
C18 C9 C8 118.78(14) . . ?
C18 C9 C5 132.76(14) . . ?
C8 C9 C5 108.46(14) . . ?
C19 C17 C10 118.87(14) . . ?
C19 C17 C20 122.15(14) . . ?
C10 C17 C20 118.95(13) . . ?
C12 C11 C16 118.65(15) . . ?
C12 C11 C10 119.37(14) . . ?
C16 C11 C10 121.95(14) . . ?
C33 C28 C29 120.79(16) . . ?
C33 C28 C27 127.90(15) . . ?
C29 C28 C27 111.31(14) . . ?
C10 C8 C9 122.41(14) . . ?
C10 C8 C7 129.27(14) . . ?
C9 C8 C7 108.32(13) . . ?
C30 C29 C28 119.78(15) . . ?
C30 C29 C19 131.83(15) . . ?
C28 C29 C19 108.36(14) . . ?
O2 C27 C28 114.51(13) . . ?
O2 C27 C18 117.20(13) . . ?
C28 C27 C18 102.01(12) . . ?
O2 C27 H27 107.5 . . ?
C28 C27 H27 107.5 . . ?
C18 C27 H27 107.5 . . ?
C25 C20 C21 118.56(16) . . ?
C25 C20 C17 122.09(16) . . ?
C21 C20 C17 119.29(15) . . ?
C4 C5 C6 119.59(16) . . ?
C4 C5 C9 132.07(16) . . ?
C6 C5 C9 108.32(14) . . ?
O1 C7 C6 126.51(16) . . ?
O1 C7 C8 128.22(16) . . ?
C6 C7 C8 105.27(14) . . ?
C31 C30 C29 118.69(16) . . ?
C31 C30 H30 120.7 . . ?
C29 C30 H30 120.7 . . ?
C32 C33 C28 119.02(16) . . ?
C32 C33 H33 120.5 . . ?
C28 C33 H33 120.5 . . ?
C1 C6 C5 121.56(17) . . ?
C1 C6 C7 128.82(17) . . ?
C5 C6 C7 109.63(15) . . ?
C13 C14 C15 119.42(16) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C11 C12 C13 120.58(16) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C16 C15 120.44(17) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C33 C32 C31 120.70(17) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C31 C30 121.01(17) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C14 C13 C12 120.28(17) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C20 C25 C24 120.3(2) . . ?
C20 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C5 C4 C3 118.44(19) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C14 C15 C16 120.63(17) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 C1 C6 118.4(2) . . ?
C2 C1 H1 120.8 . . ?
C6 C1 H1 120.8 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C2 C3 C4 121.4(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?

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
C9 C18 C19 C17 0.5(2) . . . . ?
C27 C18 C19 C17 -176.85(13) . . . . ?
C9 C18 C19 C29 179.32(13) . . . . ?
C27 C18 C19 C29 2.01(17) . . . . ?
C19 C18 C9 C8 -3.1(2) . . . . ?
C27 C18 C9 C8 173.60(15) . . . . ?
C19 C18 C9 C5 177.36(15) . . . . ?
C27 C18 C9 C5 -6.0(3) . . . . ?
C18 C19 C17 C10 3.4(2) . . . . ?
C29 C19 C17 C10 -175.18(15) . . . . ?
C18 C19 C17 C20 -174.64(14) . . . . ?
C29 C19 C17 C20 6.8(2) . . . . ?
C8 C10 C17 C19 -4.5(2) . . . . ?
C11 C10 C17 C19 173.41(13) . . . . ?
C8 C10 C17 C20 173.60(14) . . . . ?
C11 C10 C17 C20 -8.5(2) . . . . ?
C8 C10 C11 C12 84.5(2) . . . . ?
C17 C10 C11 C12 -93.35(19) . . . . ?
C8 C10 C11 C16 -97.5(2) . . . . ?
C17 C10 C11 C16 84.6(2) . . . . ?
C17 C10 C8 C9 1.9(2) . . . . ?
C11 C10 C8 C9 -175.95(14) . . . . ?
C17 C10 C8 C7 -176.94(15) . . . . ?
C11 C10 C8 C7 5.2(2) . . . . ?
C18 C9 C8 C10 1.9(2) . . . . ?
C5 C9 C8 C10 -178.42(14) . . . . ?
C18 C9 C8 C7 -179.00(13) . . . . ?
C5 C9 C8 C7 0.66(17) . . . . ?
C33 C28 C29 C30 -0.4(2) . . . . ?
C27 C28 C29 C30 178.78(14) . . . . ?
C33 C28 C29 C19 -178.65(14) . . . . ?
C27 C28 C29 C19 0.49(18) . . . . ?
C17 C19 C29 C30 -0.8(3) . . . . ?
C18 C19 C29 C30 -179.56(16) . . . . ?
C17 C19 C29 C28 177.17(15) . . . . ?
C18 C19 C29 C28 -1.56(17) . . . . ?
C26 O2 C27 C28 -63.31(18) . . . . ?
C26 O2 C27 C18 56.12(19) . . . . ?
C33 C28 C27 O2 -52.6(2) . . . . ?
C29 C28 C27 O2 128.30(14) . . . . ?
C33 C28 C27 C18 179.74(16) . . . . ?
C29 C28 C27 C18 0.67(17) . . . . ?
C9 C18 C27 O2 55.6(2) . . . . ?
C19 C18 C27 O2 -127.52(14) . . . . ?
C9 C18 C27 C28 -178.56(15) . . . . ?
C19 C18 C27 C28 -1.64(16) . . . . ?
C19 C17 C20 C25 -93.4(2) . . . . ?
C10 C17 C20 C25 88.6(2) . . . . ?
C19 C17 C20 C21 89.3(2) . . . . ?
C10 C17 C20 C21 -88.74(19) . . . . ?
C18 C9 C5 C4 -2.5(3) . . . . ?
C8 C9 C5 C4 177.93(19) . . . . ?
C18 C9 C5 C6 178.86(16) . . . . ?
C8 C9 C5 C6 -0.73(18) . . . . ?
C10 C8 C7 O1 -0.5(3) . . . . ?
C9 C8 C7 O1 -179.51(17) . . . . ?
C10 C8 C7 C6 178.64(15) . . . . ?
C9 C8 C7 C6 -0.36(17) . . . . ?
C28 C29 C30 C31 0.8(2) . . . . ?
C19 C29 C30 C31 178.66(16) . . . . ?
C29 C28 C33 C32 -0.6(2) . . . . ?
C27 C28 C33 C32 -179.55(16) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C9 C5 C6 C1 -179.82(17) . . . . ?
C4 C5 C6 C7 -178.36(16) . . . . ?
C9 C5 C6 C7 0.50(19) . . . . ?
O1 C7 C6 C1 -0.6(3) . . . . ?
C8 C7 C6 C1 -179.75(18) . . . . ?
O1 C7 C6 C5 179.07(17) . . . . ?
C8 C7 C6 C5 -0.10(19) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C10 C11 C12 C13 178.57(17) . . . . ?
C12 C11 C16 C15 -0.6(3) . . . . ?
C10 C11 C16 C15 -178.62(18) . . . . ?
C28 C33 C32 C31 1.0(3) . . . . ?
C33 C32 C31 C30 -0.5(3) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C25 C20 C21 C22 -1.0(3) . . . . ?
C17 C20 C21 C22 176.46(18) . . . . ?
C15 C14 C13 C12 0.1(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C21 C20 C25 C24 -0.2(3) . . . . ?
C17 C20 C25 C24 -177.53(17) . . . . ?
C6 C5 C4 C3 -1.4(3) . . . . ?
C9 C5 C4 C3 -179.89(19) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C11 C16 C15 C14 0.5(3) . . . . ?
C5 C6 C1 C2 0.0(3) . . . . ?
C7 C6 C1 C2 179.6(2) . . . . ?
C20 C21 C22 C23 1.0(3) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C20 C25 C24 C23 1.3(3) . . . . ?
C6 C1 C2 C3 -1.3(4) . . . . ?
C4 C3 C2 C1 1.3(4) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C25 C24 C23 C22 -1.2(4) . . . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.051



