# Electronic Supplementary Material (ESI) for Green 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_mo_d8v22531_0m
_database_code_depnum_ccdc_archive 'CCDC 2227378'
loop_
_audit_author_name
_audit_author_address
'Guohua Liu'
;Shanghai Normal University
China
;
_audit_update_record             
;
2022-12-19 deposited with the CCDC.	2023-07-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H16 O2'
_chemical_formula_weight         240.29

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   11.9068(17)
_cell_length_b                   4.8812(7)
_cell_length_c                   22.718(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.231(4)
_cell_angle_gamma                90
_cell_volume                     1316.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1988
_cell_measurement_theta_min      4.783
_cell_measurement_theta_max      53.946

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5496
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\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            12932
_diffrn_reflns_av_unetI/netI     0.0860
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.715
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.931
_reflns_number_total             4440
_reflns_number_gt                2296
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.700
_reflns_Friedel_fraction_max     0.905
_reflns_Friedel_fraction_full    0.879

_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)+(0.0642P)²+0.4554P] 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       0.016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 667 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.0(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4440
_refine_ls_number_parameters     340
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1491
_refine_ls_R_factor_gt           0.0702
_refine_ls_wR_factor_ref         0.2035
_refine_ls_wR_factor_gt          0.1558
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.044
_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
O1 O 0.3352(5) 0.6984(12) 0.7515(2) 0.0868(16) Uani 1 1 d . . . . .
H1 H 0.3260 0.5576 0.7320 0.130 Uiso 1 1 calc R U . . .
O2 O 0.5305(4) 0.8546(12) 0.9057(2) 0.0879(17) Uani 1 1 d . . . . .
O3 O 1.3165(4) 0.1966(12) 0.6973(2) 0.0889(16) Uani 1 1 d . . . . .
H3A H 1.3260 0.0647 0.7194 0.133 Uiso 1 1 calc R U . . .
O4 O 1.0219(4) 0.3854(10) 0.59688(19) 0.0752(14) Uani 1 1 d . . . . .
C1 C 0.4183(7) 0.9281(18) 0.8985(3) 0.079(2) Uani 1 1 d . . . . .
C2 C 0.3837(8) 1.108(2) 0.9399(4) 0.097(3) Uani 1 1 d . . . . .
H2 H 0.4334 1.1626 0.9712 0.117 Uiso 1 1 calc R U . . .
C3 C 0.2751(10) 1.206(3) 0.9350(5) 0.120(4) Uani 1 1 d . . . . .
H3 H 0.2517 1.3319 0.9622 0.144 Uiso 1 1 calc R U . . .
C4 C 0.2023(9) 1.117(3) 0.8901(5) 0.122(4) Uani 1 1 d . . . . .
H4 H 0.1282 1.1783 0.8875 0.146 Uiso 1 1 calc R U . . .
C5 C 0.2366(7) 0.939(2) 0.8490(4) 0.096(3) Uani 1 1 d . . . . .
H5 H 0.1860 0.8845 0.8180 0.116 Uiso 1 1 calc R U . . .
C6 C 0.3459(6) 0.8361(16) 0.8525(3) 0.072(2) Uani 1 1 d . . . . .
C7 C 0.3872(5) 0.6330(17) 0.8088(3) 0.0720(19) Uani 1 1 d . . . . .
H7 H 0.3636 0.4487 0.8198 0.086 Uiso 1 1 calc R U . . .
C8 C 0.5121(5) 0.641(2) 0.8101(3) 0.080(2) Uani 1 1 d . . . . .
H8A H 0.5384 0.4891 0.7871 0.096 Uiso 1 1 calc R U . . .
H8B H 0.5357 0.8097 0.7923 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5630(6) 0.6220(18) 0.8715(3) 0.081(2) Uani 1 1 d . . . . .
H9 H 0.5352 0.4551 0.8894 0.097 Uiso 1 1 calc R U . . .
C10 C 0.6925(7) 0.619(2) 0.8784(3) 0.088(2) Uani 1 1 d . . . . .
C11 C 0.7559(8) 0.784(2) 0.8438(4) 0.116(4) Uani 1 1 d . . . . .
H11 H 0.7183 0.9002 0.8166 0.139 Uiso 1 1 calc R U . . .
C12 C 0.8779(10) 0.783(3) 0.8480(5) 0.141(5) Uani 1 1 d . . . . .
H12 H 0.9214 0.8927 0.8252 0.169 Uiso 1 1 calc R U . . .
C13 C 0.9210(10) 0.604(3) 0.8891(5) 0.125(4) Uani 1 1 d . . . . .
H13 H 0.9992 0.5953 0.8939 0.150 Uiso 1 1 calc R U . . .
C14 C 0.8658(9) 0.437(2) 0.9237(4) 0.111(3) Uani 1 1 d D U . . .
C15 C 0.7422(8) 0.446(2) 0.9179(4) 0.107(3) Uani 1 1 d D . . . .
H15 H 0.6997 0.3343 0.9409 0.129 Uiso 1 1 calc R U . . .
C16 C 0.9291(14) 0.280(4) 0.9713(9) 0.153(8) Uani 0.7 1 d D U P A 1
H16A H 0.9766 0.1475 0.9541 0.229 Uiso 0.7 1 calc R U P A 1
H16B H 0.8769 0.1870 0.9948 0.229 Uiso 0.7 1 calc R U P A 1
H16C H 0.9746 0.4028 0.9959 0.229 Uiso 0.7 1 calc R U P A 1
C17 C 1.1265(6) 0.4557(16) 0.5789(3) 0.0685(19) Uani 1 1 d . . . . .
C18 C 1.1261(7) 0.6392(17) 0.5329(3) 0.077(2) Uani 1 1 d . . . . .
H18 H 1.0587 0.7034 0.5147 0.092 Uiso 1 1 calc R U . . .
C19 C 1.2265(8) 0.724(2) 0.5147(3) 0.095(3) Uani 1 1 d . . . . .
H19 H 1.2275 0.8496 0.4839 0.114 Uiso 1 1 calc R U . . .
C20 C 1.3259(7) 0.629(2) 0.5406(4) 0.097(3) Uani 1 1 d . . . . .
H20 H 1.3939 0.6907 0.5278 0.117 Uiso 1 1 calc R U . . .
C21 C 1.3247(7) 0.4429(19) 0.5856(4) 0.089(2) Uani 1 1 d . . . . .
H21 H 1.3926 0.3755 0.6026 0.107 Uiso 1 1 calc R U . . .
C22 C 1.2242(6) 0.3523(15) 0.6064(3) 0.0665(18) Uani 1 1 d . . . . .
C23 C 1.2236(5) 0.1441(17) 0.6553(3) 0.0723(19) Uani 1 1 d . . . . .
H23 H 1.2319 -0.0394 0.6387 0.087 Uiso 1 1 calc R U . . .
C24 C 1.1110(5) 0.1610(18) 0.6829(3) 0.076(2) Uani 1 1 d . . . . .
H24A H 1.1044 0.0099 0.7102 0.092 Uiso 1 1 calc R U . . .
H24B H 1.1070 0.3307 0.7049 0.092 Uiso 1 1 calc R U . . .
C25 C 1.0153(6) 0.1497(17) 0.6355(3) 0.0725(19) Uani 1 1 d . . . . .
H25 H 1.0241 -0.0163 0.6120 0.087 Uiso 1 1 calc R U . . .
C26 C 0.8989(6) 0.1504(17) 0.6564(3) 0.0734(19) Uani 1 1 d . . . . .
C27 C 0.8677(8) 0.313(2) 0.7007(4) 0.116(3) Uani 1 1 d . . . . .
H27 H 0.9208 0.4268 0.7204 0.139 Uiso 1 1 calc R U . . .
C28 C 0.7583(10) 0.313(3) 0.7171(5) 0.137(4) Uani 1 1 d . . . . .
H28 H 0.7384 0.4280 0.7472 0.165 Uiso 1 1 calc R U . . .
C29 C 0.6807(8) 0.149(3) 0.6900(5) 0.118(3) Uani 1 1 d . . . . .
H29 H 0.6075 0.1510 0.7017 0.142 Uiso 1 1 calc R U . . .
C30 C 0.7080(8) -0.023(2) 0.6448(4) 0.097(3) Uani 1 1 d . . . . .
C31 C 0.8191(7) -0.0201(18) 0.6290(3) 0.083(2) Uani 1 1 d . . . . .
H31 H 0.8397 -0.1363 0.5992 0.100 Uiso 1 1 calc R U . . .
C32 C 0.6204(8) -0.202(2) 0.6125(5) 0.143(4) Uani 1 1 d . . . . .
H32A H 0.6255 -0.1825 0.5707 0.215 Uiso 1 1 calc R U . . .
H32B H 0.5468 -0.1469 0.6226 0.215 Uiso 1 1 calc R U . . .
H32C H 0.6333 -0.3893 0.6236 0.215 Uiso 1 1 calc R U . . .
C16' C 0.878(3) 0.166(8) 0.961(3) 0.162(9) Uani 0.3 1 d D U P A 2
H16D H 0.9483 0.0787 0.9538 0.243 Uiso 0.3 1 calc R U P A 2
H16E H 0.8170 0.0452 0.9495 0.243 Uiso 0.3 1 calc R U P A 2
H16F H 0.8773 0.2091 1.0021 0.243 Uiso 0.3 1 calc R U P A 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
O1 C7 1.437(7) . ?
O1 H1 0.8200 . ?
O2 C1 1.381(8) . ?
O2 C9 1.445(9) . ?
O3 C23 1.429(7) . ?
O3 H3A 0.8200 . ?
O4 C17 1.382(8) . ?
O4 C25 1.453(8) . ?
C1 C2 1.372(11) . ?
C1 C6 1.380(10) . ?
C2 C3 1.376(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.510(10) . ?
C7 C8 1.486(8) . ?
C7 H7 0.9800 . ?
C8 C9 1.482(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.539(10) . ?
C9 H9 0.9800 . ?
C10 C15 1.338(12) . ?
C10 C11 1.386(12) . ?
C11 C12 1.449(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.352(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.337(14) . ?
C13 H13 0.9300 . ?
C14 C15 1.469(12) . ?
C14 C16 1.486(15) . ?
C14 C16' 1.57(2) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C22 1.375(9) . ?
C17 C18 1.376(10) . ?
C18 C19 1.358(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.369(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.391(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.507(10) . ?
C23 C24 1.523(9) . ?
C23 H23 0.9800 . ?
C24 C25 1.510(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.498(9) . ?
C25 H25 0.9800 . ?
C26 C27 1.355(10) . ?
C26 C31 1.378(10) . ?
C27 C28 1.380(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.336(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(13) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(11) . ?
C30 C32 1.509(13) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C16' H16D 0.9600 . ?
C16' H16E 0.9600 . ?
C16' H16F 0.9600 . ?

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
C7 O1 H1 109.5 . . ?
C1 O2 C9 115.8(6) . . ?
C23 O3 H3A 109.5 . . ?
C17 O4 C25 117.7(6) . . ?
C2 C1 C6 121.7(8) . . ?
C2 C1 O2 114.9(8) . . ?
C6 C1 O2 123.4(7) . . ?
C1 C2 C3 119.7(9) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.5(10) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.8(10) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 121.1(9) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 117.1(8) . . ?
C1 C6 C7 119.7(6) . . ?
C5 C6 C7 123.2(7) . . ?
O1 C7 C8 112.1(6) . . ?
O1 C7 C6 108.1(6) . . ?
C8 C7 C6 110.2(6) . . ?
O1 C7 H7 108.8 . . ?
C8 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C9 C8 C7 110.9(6) . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
O2 C9 C8 110.6(6) . . ?
O2 C9 C10 104.9(6) . . ?
C8 C9 C10 115.8(6) . . ?
O2 C9 H9 108.4 . . ?
C8 C9 H9 108.4 . . ?
C10 C9 H9 108.4 . . ?
C15 C10 C11 121.0(9) . . ?
C15 C10 C9 117.7(10) . . ?
C11 C10 C9 121.3(8) . . ?
C10 C11 C12 123.1(10) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 H11 118.4 . . ?
C13 C12 C11 112.0(12) . . ?
C13 C12 H12 124.0 . . ?
C11 C12 H12 124.0 . . ?
C14 C13 C12 128.4(12) . . ?
C14 C13 H13 115.8 . . ?
C12 C13 H13 115.8 . . ?
C13 C14 C15 117.5(10) . . ?
C13 C14 C16 119.9(13) . . ?
C15 C14 C16 122.1(13) . . ?
C13 C14 C16' 143(2) . . ?
C15 C14 C16' 97.3(16) . . ?
C10 C15 C14 118.0(10) . . ?
C10 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 122.6(7) . . ?
C22 C17 O4 121.7(7) . . ?
C18 C17 O4 115.7(7) . . ?
C19 C18 C17 118.5(7) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 121.4(8) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 121.4(8) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 116.7(7) . . ?
C17 C22 C23 122.2(7) . . ?
C21 C22 C23 121.1(7) . . ?
O3 C23 C22 109.0(6) . . ?
O3 C23 C24 112.2(5) . . ?
C22 C23 C24 108.6(6) . . ?
O3 C23 H23 109.0 . . ?
C22 C23 H23 109.0 . . ?
C24 C23 H23 109.0 . . ?
C25 C24 C23 110.2(5) . . ?
C25 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
O4 C25 C26 106.4(6) . . ?
O4 C25 C24 109.3(6) . . ?
C26 C25 C24 116.1(6) . . ?
O4 C25 H25 108.3 . . ?
C26 C25 H25 108.3 . . ?
C24 C25 H25 108.3 . . ?
C27 C26 C31 118.2(8) . . ?
C27 C26 C25 123.2(8) . . ?
C31 C26 C25 118.6(7) . . ?
C26 C27 C28 121.0(10) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 120.7(10) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.8(9) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 117.7(9) . . ?
C29 C30 C32 121.4(10) . . ?
C31 C30 C32 120.9(10) . . ?
C26 C31 C30 121.6(8) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C16' H16D 109.5 . . ?
C14 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C14 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?

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 C2 166.5(7) . . . . ?
C9 O2 C1 C6 -15.1(10) . . . . ?
C6 C1 C2 C3 -1.9(13) . . . . ?
O2 C1 C2 C3 176.5(8) . . . . ?
C1 C2 C3 C4 2.1(16) . . . . ?
C2 C3 C4 C5 -2.1(18) . . . . ?
C3 C4 C5 C6 1.9(16) . . . . ?
C2 C1 C6 C5 1.6(11) . . . . ?
O2 C1 C6 C5 -176.7(7) . . . . ?
C2 C1 C6 C7 -178.5(7) . . . . ?
O2 C1 C6 C7 3.3(11) . . . . ?
C4 C5 C6 C1 -1.6(12) . . . . ?
C4 C5 C6 C7 178.5(8) . . . . ?
C1 C6 C7 O1 -143.5(7) . . . . ?
C5 C6 C7 O1 36.4(10) . . . . ?
C1 C6 C7 C8 -20.8(9) . . . . ?
C5 C6 C7 C8 159.2(7) . . . . ?
O1 C7 C8 C9 169.8(7) . . . . ?
C6 C7 C8 C9 49.4(9) . . . . ?
C1 O2 C9 C8 44.0(8) . . . . ?
C1 O2 C9 C10 169.6(7) . . . . ?
C7 C8 C9 O2 -62.6(9) . . . . ?
C7 C8 C9 C10 178.3(8) . . . . ?
O2 C9 C10 C15 99.3(9) . . . . ?
C8 C9 C10 C15 -138.5(8) . . . . ?
O2 C9 C10 C11 -82.7(9) . . . . ?
C8 C9 C10 C11 39.5(12) . . . . ?
C15 C10 C11 C12 -0.7(14) . . . . ?
C9 C10 C11 C12 -178.6(9) . . . . ?
C10 C11 C12 C13 0.2(14) . . . . ?
C11 C12 C13 C14 0.4(17) . . . . ?
C12 C13 C14 C15 -0.5(17) . . . . ?
C12 C13 C14 C16 -172.5(14) . . . . ?
C12 C13 C14 C16' 157(4) . . . . ?
C11 C10 C15 C14 0.5(13) . . . . ?
C9 C10 C15 C14 178.5(7) . . . . ?
C13 C14 C15 C10 0.0(13) . . . . ?
C16 C14 C15 C10 171.8(13) . . . . ?
C16' C14 C15 C10 -167(3) . . . . ?
C25 O4 C17 C22 -15.0(9) . . . . ?
C25 O4 C17 C18 166.4(6) . . . . ?
C22 C17 C18 C19 -1.1(11) . . . . ?
O4 C17 C18 C19 177.5(7) . . . . ?
C17 C18 C19 C20 0.7(12) . . . . ?
C18 C19 C20 C21 0.5(14) . . . . ?
C19 C20 C21 C22 -1.4(13) . . . . ?
C18 C17 C22 C21 0.2(10) . . . . ?
O4 C17 C22 C21 -178.3(6) . . . . ?
C18 C17 C22 C23 -177.9(7) . . . . ?
O4 C17 C22 C23 3.6(10) . . . . ?
C20 C21 C22 C17 1.0(11) . . . . ?
C20 C21 C22 C23 179.1(7) . . . . ?
C17 C22 C23 O3 -144.4(7) . . . . ?
C21 C22 C23 O3 37.5(9) . . . . ?
C17 C22 C23 C24 -21.9(9) . . . . ?
C21 C22 C23 C24 160.1(7) . . . . ?
O3 C23 C24 C25 170.9(6) . . . . ?
C22 C23 C24 C25 50.3(8) . . . . ?
C17 O4 C25 C26 170.1(5) . . . . ?
C17 O4 C25 C24 44.1(7) . . . . ?
C23 C24 C25 O4 -62.6(8) . . . . ?
C23 C24 C25 C26 177.1(7) . . . . ?
O4 C25 C26 C27 -79.9(9) . . . . ?
C24 C25 C26 C27 42.0(12) . . . . ?
O4 C25 C26 C31 99.3(8) . . . . ?
C24 C25 C26 C31 -138.9(7) . . . . ?
C31 C26 C27 C28 -1.4(14) . . . . ?
C25 C26 C27 C28 177.8(9) . . . . ?
C26 C27 C28 C29 0.8(17) . . . . ?
C27 C28 C29 C30 -0.3(18) . . . . ?
C28 C29 C30 C31 0.5(16) . . . . ?
C28 C29 C30 C32 -177.9(10) . . . . ?
C27 C26 C31 C30 1.6(12) . . . . ?
C25 C26 C31 C30 -177.7(7) . . . . ?
C29 C30 C31 C26 -1.1(13) . . . . ?
C32 C30 C31 C26 177.3(8) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.035

_shelxl_version_number           2013-4



