# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_cu_d8v22585_0m
_database_code_depnum_ccdc_archive 'CCDC 2226434'
loop_
_audit_author_name
_audit_author_address
LL
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-12-14 deposited with the CCDC.	2023-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 O4'
_chemical_formula_weight         460.50

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.6935(2)
_cell_length_b                   9.7330(2)
_cell_length_c                   33.1956(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2485.71(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4929
_cell_measurement_theta_min      9.469
_cell_measurement_theta_max      137.545

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15941
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         4.734
_diffrn_reflns_theta_max         67.484
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             4440
_reflns_number_gt                3547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.726
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.985

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1217P)²+0.0752P] 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     SHELXL
_refine_ls_extinction_coef       0.027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1272 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.01(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4440
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1899
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_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
O1 O -0.0654(4) 0.4343(3) 0.65111(15) 0.1169(13) Uani 1 1 d . . . . .
O2 O 0.4483(4) 0.3953(2) 0.67797(9) 0.0803(8) Uani 1 1 d . . . . .
O3 O 0.1697(6) 0.5166(3) 0.73363(10) 0.1043(11) Uani 1 1 d . . . . .
O4 O 0.1766(4) 0.7309(2) 0.71045(8) 0.0804(7) Uani 1 1 d . . . . .
C1 C 0.3472(5) 0.2818(3) 0.67347(12) 0.0747(9) Uani 1 1 d . . . . .
C2 C 0.4232(6) 0.1551(4) 0.68212(14) 0.0866(11) Uani 1 1 d . . . . .
H2 H 0.5378 0.1505 0.6909 0.104 Uiso 1 1 calc R U . . .
C3 C 0.3274(7) 0.0374(4) 0.67754(17) 0.0983(14) Uani 1 1 d . . . . .
H3 H 0.3780 -0.0472 0.6832 0.118 Uiso 1 1 calc R U . . .
C4 C 0.1584(7) 0.0425(4) 0.66477(19) 0.1070(17) Uani 1 1 d . . . . .
H4 H 0.0961 -0.0385 0.6611 0.128 Uiso 1 1 calc R U . . .
C5 C 0.0801(6) 0.1677(4) 0.65728(17) 0.0928(13) Uani 1 1 d . . . . .
H5 H -0.0353 0.1711 0.6490 0.111 Uiso 1 1 calc R U . . .
C6 C 0.1747(5) 0.2890(3) 0.66217(13) 0.0772(10) Uani 1 1 d . . . . .
C7 C 0.0899(5) 0.4225(4) 0.65756(15) 0.0823(11) Uani 1 1 d . . . . .
C8 C 0.2023(5) 0.5527(3) 0.66275(12) 0.0738(9) Uani 1 1 d . . . . .
C9 C 0.3953(5) 0.5127(3) 0.65437(13) 0.0746(10) Uani 1 1 d . . . . .
H9 H 0.4056 0.4883 0.6258 0.089 Uiso 1 1 calc R U . . .
C10 C 0.5229(5) 0.6262(3) 0.66305(14) 0.0783(10) Uani 1 1 d . . . . .
C11 C 0.5810(6) 0.6499(4) 0.70189(16) 0.0896(12) Uani 1 1 d . . . . .
H11 H 0.5478 0.5904 0.7224 0.108 Uiso 1 1 calc R U . . .
C12 C 0.6875(7) 0.7603(5) 0.7107(2) 0.1050(15) Uani 1 1 d . . . . .
H12 H 0.7246 0.7747 0.7371 0.126 Uiso 1 1 calc R U . . .
C13 C 0.7374(7) 0.8467(5) 0.6813(2) 0.1101(17) Uani 1 1 d . . . . .
H13 H 0.8070 0.9219 0.6875 0.132 Uiso 1 1 calc R U . . .
C14 C 0.6864(7) 0.8250(5) 0.6420(2) 0.1065(16) Uani 1 1 d . . . . .
H14 H 0.7235 0.8843 0.6218 0.128 Uiso 1 1 calc R U . . .
C15 C 0.5771(6) 0.7123(4) 0.63243(17) 0.0935(12) Uani 1 1 d . . . . .
H15 H 0.5427 0.6966 0.6060 0.112 Uiso 1 1 calc R U . . .
C16 C 0.1797(5) 0.5958(3) 0.70640(13) 0.0751(9) Uani 1 1 d . . . . .
C17 C 0.1611(8) 0.7831(5) 0.75117(15) 0.1011(14) Uani 1 1 d . . . . .
H17A H 0.1317 0.8790 0.7503 0.152 Uiso 1 1 calc R U . . .
H17B H 0.2697 0.7715 0.7650 0.152 Uiso 1 1 calc R U . . .
H17C H 0.0716 0.7336 0.7651 0.152 Uiso 1 1 calc R U . . .
C18 C 0.1403(6) 0.6647(4) 0.63337(12) 0.0803(10) Uani 1 1 d . . . . .
H18A H 0.0223 0.6900 0.6405 0.096 Uiso 1 1 calc R U . . .
H18B H 0.2126 0.7453 0.6370 0.096 Uiso 1 1 calc R U . . .
C19 C 0.1437(9) 0.6251(5) 0.58907(15) 0.1054(16) Uani 1 1 d . . . . .
H19 H 0.1006 0.5397 0.5815 0.127 Uiso 1 1 calc R U . . .
C20 C 0.2038(9) 0.7050(6) 0.56175(16) 0.1100(16) Uani 1 1 d . . . . .
C21 C 0.2575(11) 0.7897(6) 0.53423(17) 0.1223(19) Uani 1 1 d . . . . .
H21 H 0.3718 0.7803 0.5255 0.147 Uiso 1 1 calc R U . . .
C22 C 0.1531(10) 0.8997(6) 0.51567(15) 0.1112(16) Uani 1 1 d . . . . .
C23 C -0.0080(11) 0.9356(7) 0.5323(2) 0.130(2) Uani 1 1 d . . . . .
H23 H -0.0495 0.8903 0.5550 0.156 Uiso 1 1 calc R U . . .
C24 C -0.1054(12) 1.0395(8) 0.5144(2) 0.150(3) Uani 1 1 d . . . . .
H24 H -0.2131 1.0629 0.5251 0.180 Uiso 1 1 calc R U . . .
C25 C -0.0424(11) 1.1091(7) 0.48054(19) 0.126(2) Uani 1 1 d . . . . .
C26 C -0.1432(15) 1.2213(8) 0.4621(3) 0.165(4) Uani 1 1 d . . . . .
H26 H -0.2508 1.2475 0.4723 0.198 Uiso 1 1 calc R U . . .
C27 C -0.0710(17) 1.2862(8) 0.4290(3) 0.153(3) Uani 1 1 d . . . . .
H27 H -0.1306 1.3582 0.4168 0.184 Uiso 1 1 calc R U . . .
C28 C 0.0878(15) 1.2460(9) 0.4136(2) 0.153(3) Uani 1 1 d . . . . .
H28 H 0.1334 1.2927 0.3916 0.184 Uiso 1 1 calc R U . . .
C29 C 0.1772(12) 1.1430(8) 0.4293(2) 0.139(2) Uani 1 1 d . . . . .
H29 H 0.2819 1.1163 0.4177 0.166 Uiso 1 1 calc R U . . .
C30 C 0.1138(9) 1.0731(6) 0.46383(17) 0.1129(18) Uani 1 1 d . . . . .
C31 C 0.2093(10) 0.9660(6) 0.48211(17) 0.1180(18) Uani 1 1 d . . . . .
H31 H 0.3146 0.9398 0.4707 0.142 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
O1 C7 1.219(5) . ?
O2 C1 1.358(4) . ?
O2 C9 1.444(4) . ?
O3 C16 1.190(5) . ?
O4 C16 1.322(4) . ?
O4 C17 1.449(5) . ?
C1 C6 1.381(6) . ?
C1 C2 1.395(5) . ?
C2 C3 1.370(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(5) . ?
C7 C8 1.544(5) . ?
C8 C16 1.519(6) . ?
C8 C18 1.538(5) . ?
C8 C9 1.560(5) . ?
C9 C10 1.506(5) . ?
C9 H9 0.9800 . ?
C10 C15 1.382(6) . ?
C10 C11 1.384(7) . ?
C11 C12 1.383(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.345(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.520(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.280(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.299(8) . ?
C21 C22 1.473(9) . ?
C21 H21 0.9300 . ?
C22 C31 1.358(8) . ?
C22 C23 1.400(10) . ?
C23 C24 1.391(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.400(11) . ?
C24 H24 0.9300 . ?
C25 C30 1.369(10) . ?
C25 C26 1.472(10) . ?
C26 C27 1.385(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.380(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.322(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.420(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.412(9) . ?
C31 H31 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
C1 O2 C9 115.0(3) . . ?
C16 O4 C17 116.4(3) . . ?
O2 C1 C6 122.6(3) . . ?
O2 C1 C2 117.2(4) . . ?
C6 C1 C2 120.2(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 119.3(4) . . ?
C1 C6 C7 120.2(3) . . ?
C5 C6 C7 120.4(4) . . ?
O1 C7 C6 122.7(4) . . ?
O1 C7 C8 119.4(3) . . ?
C6 C7 C8 117.9(3) . . ?
C16 C8 C18 111.9(3) . . ?
C16 C8 C7 105.6(3) . . ?
C18 C8 C7 109.7(3) . . ?
C16 C8 C9 110.4(3) . . ?
C18 C8 C9 111.0(3) . . ?
C7 C8 C9 108.0(3) . . ?
O2 C9 C10 107.0(3) . . ?
O2 C9 C8 111.7(3) . . ?
C10 C9 C8 113.8(3) . . ?
O2 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C8 C9 H9 108.1 . . ?
C15 C10 C11 119.1(4) . . ?
C15 C10 C9 120.1(4) . . ?
C11 C10 C9 120.7(4) . . ?
C12 C11 C10 121.3(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 120.1(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.6(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 118.8(5) . . ?
C10 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
O3 C16 O4 124.4(4) . . ?
O3 C16 C8 123.6(3) . . ?
O4 C16 C8 112.0(3) . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C8 115.4(3) . . ?
C19 C18 H18A 108.4 . . ?
C8 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C8 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 122.5(5) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 177.1(7) . . ?
C20 C21 C22 125.6(7) . . ?
C20 C21 H21 117.2 . . ?
C22 C21 H21 117.2 . . ?
C31 C22 C23 119.1(7) . . ?
C31 C22 C21 121.0(7) . . ?
C23 C22 C21 120.0(6) . . ?
C24 C23 C22 119.4(7) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 120.5(8) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C30 C25 C24 120.3(7) . . ?
C30 C25 C26 118.9(8) . . ?
C24 C25 C26 120.7(8) . . ?
C27 C26 C25 117.2(9) . . ?
C27 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
C28 C27 C26 121.3(9) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 122.0(10) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C30 120.1(9) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C31 118.1(6) . . ?
C25 C30 C29 120.4(7) . . ?
C31 C30 C29 121.4(7) . . ?
C22 C31 C30 122.5(7) . . ?
C22 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?

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 O2 C1 C6 -26.1(5) . . . . ?
C9 O2 C1 C2 156.0(4) . . . . ?
O2 C1 C2 C3 -179.1(4) . . . . ?
C6 C1 C2 C3 2.9(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 -1.7(9) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
O2 C1 C6 C5 178.6(4) . . . . ?
C2 C1 C6 C5 -3.6(6) . . . . ?
O2 C1 C6 C7 -4.8(6) . . . . ?
C2 C1 C6 C7 173.0(4) . . . . ?
C4 C5 C6 C1 1.7(7) . . . . ?
C4 C5 C6 C7 -175.0(5) . . . . ?
C1 C6 C7 O1 -173.4(5) . . . . ?
C5 C6 C7 O1 3.2(8) . . . . ?
C1 C6 C7 C8 4.3(6) . . . . ?
C5 C6 C7 C8 -179.1(4) . . . . ?
O1 C7 C8 C16 82.9(6) . . . . ?
C6 C7 C8 C16 -94.8(4) . . . . ?
O1 C7 C8 C18 -37.8(6) . . . . ?
C6 C7 C8 C18 144.4(4) . . . . ?
O1 C7 C8 C9 -159.0(5) . . . . ?
C6 C7 C8 C9 23.3(5) . . . . ?
C1 O2 C9 C10 -179.4(3) . . . . ?
C1 O2 C9 C8 55.4(4) . . . . ?
C16 C8 C9 O2 63.0(4) . . . . ?
C18 C8 C9 O2 -172.2(3) . . . . ?
C7 C8 C9 O2 -52.0(4) . . . . ?
C16 C8 C9 C10 -58.3(4) . . . . ?
C18 C8 C9 C10 66.5(4) . . . . ?
C7 C8 C9 C10 -173.2(4) . . . . ?
O2 C9 C10 C15 141.4(4) . . . . ?
C8 C9 C10 C15 -94.7(5) . . . . ?
O2 C9 C10 C11 -41.6(5) . . . . ?
C8 C9 C10 C11 82.2(5) . . . . ?
C15 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C11 C12 -174.9(4) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C11 C10 C15 C14 -2.0(6) . . . . ?
C9 C10 C15 C14 175.0(4) . . . . ?
C13 C14 C15 C10 0.4(7) . . . . ?
C17 O4 C16 O3 0.4(7) . . . . ?
C17 O4 C16 C8 -178.1(3) . . . . ?
C18 C8 C16 O3 157.4(4) . . . . ?
C7 C8 C16 O3 38.1(5) . . . . ?
C9 C8 C16 O3 -78.4(5) . . . . ?
C18 C8 C16 O4 -24.1(5) . . . . ?
C7 C8 C16 O4 -143.4(3) . . . . ?
C9 C8 C16 O4 100.1(4) . . . . ?
C16 C8 C18 C19 -174.9(4) . . . . ?
C7 C8 C18 C19 -58.0(5) . . . . ?
C9 C8 C18 C19 61.2(5) . . . . ?
C8 C18 C19 C20 -134.8(6) . . . . ?
C20 C21 C22 C31 -167.5(6) . . . . ?
C20 C21 C22 C23 11.4(10) . . . . ?
C31 C22 C23 C24 -1.0(10) . . . . ?
C21 C22 C23 C24 -180.0(7) . . . . ?
C22 C23 C24 C25 -0.8(12) . . . . ?
C23 C24 C25 C30 1.8(11) . . . . ?
C23 C24 C25 C26 -178.6(7) . . . . ?
C30 C25 C26 C27 -1.2(10) . . . . ?
C24 C25 C26 C27 179.2(7) . . . . ?
C25 C26 C27 C28 0.8(12) . . . . ?
C26 C27 C28 C29 1.0(12) . . . . ?
C27 C28 C29 C30 -2.3(12) . . . . ?
C24 C25 C30 C31 -0.9(9) . . . . ?
C26 C25 C30 C31 179.5(6) . . . . ?
C24 C25 C30 C29 179.6(7) . . . . ?
C26 C25 C30 C29 0.0(9) . . . . ?
C28 C29 C30 C25 1.8(10) . . . . ?
C28 C29 C30 C31 -177.7(6) . . . . ?
C23 C22 C31 C30 1.9(9) . . . . ?
C21 C22 C31 C30 -179.1(5) . . . . ?
C25 C30 C31 C22 -1.0(9) . . . . ?
C29 C30 C31 C22 178.5(6) . . . . ?

_refine_diff_density_max         0.189
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.045

_shelxl_version_number           2013-4

