# Electronic Supplementary Material (ESI) 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2305084'
loop_
_audit_author_name
_audit_author_address
'Xihong Liu'
;Lanzhou University
China
;
_audit_update_record             
;
2023-11-01 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 O3'
_chemical_formula_weight         598.70

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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   10.532(9)
_cell_length_b                   12.008(10)
_cell_length_c                   25.67(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3246(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4785
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      20.99

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   0.6736
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            25698
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         29.156
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8060
_reflns_number_gt                4974
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.890
_reflns_Friedel_fraction_full    0.998

_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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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)+(0.0280P)²+0.4459P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0052(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1833 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8060
_refine_ls_number_parameters     419
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_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
C20 C 0.1661(3) 0.4196(3) 0.34084(13) 0.0753(9) Uani 1 1 d . . . . .
H20 H 0.2155 0.4595 0.3173 0.090 Uiso 1 1 calc R U . . .
C21 C 0.0890(4) 0.3409(3) 0.32212(16) 0.0877(11) Uani 1 1 d . . . . .
H21 H 0.0924 0.3239 0.2868 0.105 Uiso 1 1 calc R U . . .
C22 C 0.0014(4) 0.2816(3) 0.35460(18) 0.0997(14) Uani 1 1 d . . . . .
C23 C -0.0099(4) 0.3213(3) 0.40980(16) 0.0910(12) Uani 1 1 d . . . . .
H23A H -0.0409 0.2605 0.4312 0.109 Uiso 1 1 calc R U . . .
H23B H -0.0720 0.3808 0.4113 0.109 Uiso 1 1 calc R U . . .
C24 C 0.1157(3) 0.3634(3) 0.43246(12) 0.0638(8) Uani 1 1 d . . . . .
H24 H 0.1726 0.2989 0.4340 0.077 Uiso 1 1 calc R U . . .
C25 C 0.1771(3) 0.4463(2) 0.39582(12) 0.0611(8) Uani 1 1 d . . . . .
C26 C 0.0965(3) 0.4034(2) 0.49014(12) 0.0623(8) Uani 1 1 d . . . . .
H26 H 0.0107 0.3808 0.5006 0.075 Uiso 1 1 calc R U . . .
C27 C 0.0994(2) 0.5309(2) 0.49065(12) 0.0562(7) Uani 1 1 d . . . . .
H27 H 0.0297 0.5656 0.4712 0.067 Uiso 1 1 calc R U . . .
C28 C 0.1879(3) 0.3549(2) 0.53010(12) 0.0579(8) Uani 1 1 d . . . . .
C29 C 0.2035(4) 0.2394(3) 0.53110(14) 0.0786(10) Uani 1 1 d . . . . .
H29 H 0.1540 0.1951 0.5094 0.094 Uiso 1 1 calc R U . . .
C30 C 0.2887(5) 0.1914(3) 0.56286(15) 0.0900(13) Uani 1 1 d . . . . .
H30 H 0.3009 0.1148 0.5611 0.108 Uiso 1 1 calc R U . . .
C31 C 0.3594(4) 0.2537(3) 0.59835(13) 0.0776(10) Uani 1 1 d . . . . .
C32 C 0.3320(3) 0.3688(3) 0.60499(12) 0.0596(8) Uani 1 1 d . . . . .
C33 C 0.2516(3) 0.4195(2) 0.56703(11) 0.0531(7) Uani 1 1 d . . . . .
C34 C 0.2470(3) 0.5465(2) 0.55948(11) 0.0519(7) Uani 1 1 d . . . . .
H34 H 0.2798 0.5899 0.5889 0.062 Uiso 1 1 calc R U . . .
C35 C 0.3139(2) 0.5673(2) 0.50804(11) 0.0483(6) Uani 1 1 d . . . . .
C36 C 0.2294(3) 0.5572(2) 0.46929(11) 0.0485(6) Uani 1 1 d . . . . .
C37 C 0.2434(3) 0.5362(2) 0.41359(11) 0.0517(7) Uani 1 1 d . . . . .
C38 C 0.3221(3) 0.6135(2) 0.38235(10) 0.0508(7) Uani 1 1 d . . . . .
C39 C 0.3138(3) 0.7269(2) 0.39139(11) 0.0597(7) Uani 1 1 d . . . . .
H39 H 0.2561 0.7531 0.4159 0.072 Uiso 1 1 calc R U . . .
C40 C 0.3889(3) 0.8016(3) 0.36498(12) 0.0683(8) Uani 1 1 d . . . . .
H40 H 0.3805 0.8776 0.3711 0.082 Uiso 1 1 calc R U . . .
C41 C 0.4770(3) 0.7634(3) 0.32929(12) 0.0638(8) Uani 1 1 d . . . . .
C42 C 0.4883(3) 0.6519(3) 0.32005(12) 0.0644(8) Uani 1 1 d . . . . .
H42 H 0.5478 0.6259 0.2962 0.077 Uiso 1 1 calc R U . . .
C43 C 0.4113(3) 0.5781(3) 0.34623(12) 0.0611(7) Uani 1 1 d . . . . .
H43 H 0.4193 0.5023 0.3395 0.073 Uiso 1 1 calc R U . . .
C44 C 0.5205(3) 0.5185(3) 0.46657(13) 0.0671(9) Uani 1 1 d . . . . .
H44 H 0.4770 0.4777 0.4414 0.081 Uiso 1 1 calc R U . . .
C45 C 0.6524(4) 0.5252(4) 0.46468(18) 0.0938(13) Uani 1 1 d . . . . .
H45 H 0.6967 0.4905 0.4379 0.113 Uiso 1 1 calc R U . . .
C46 C 0.7169(4) 0.5830(4) 0.5023(2) 0.1048(16) Uani 1 1 d . . . . .
H46 H 0.8050 0.5869 0.5012 0.126 Uiso 1 1 calc R U . . .
C47 C 0.6524(4) 0.6345(4) 0.5411(2) 0.1009(14) Uani 1 1 d . . . . .
H47 H 0.6967 0.6739 0.5665 0.121 Uiso 1 1 calc R U . . .
C48 C 0.5221(3) 0.6289(3) 0.54337(15) 0.0776(10) Uani 1 1 d . . . . .
H48 H 0.4791 0.6636 0.5705 0.093 Uiso 1 1 calc R U . . .
C49 C 0.4541(3) 0.5719(2) 0.50552(11) 0.0530(7) Uani 1 1 d . . . . .
C50 C 0.1094(3) 0.5688(2) 0.54600(12) 0.0581(7) Uani 1 1 d . . . . .
C51 C 0.4657(6) 0.2064(5) 0.62403(18) 0.1071(17) Uani 1 1 d . . . . .
H51 H 0.4781 0.1298 0.6234 0.129 Uiso 1 1 calc R U . . .
C52 C 0.5470(5) 0.2709(6) 0.6487(2) 0.1155(19) Uani 1 1 d . . . . .
H52 H 0.6250 0.2417 0.6587 0.139 Uiso 1 1 calc R U . . .
C53 C 0.5186(4) 0.3838(5) 0.66030(15) 0.0924(13) Uani 1 1 d . . . . .
C54 C 0.3987(3) 0.4296(3) 0.64603(13) 0.0685(9) Uani 1 1 d . . . . .
C55 C 0.3514(4) 0.5220(3) 0.67414(13) 0.0762(10) Uani 1 1 d . . . . .
C56 C 0.2112(4) 0.5456(3) 0.68022(13) 0.0806(10) Uani 1 1 d . . . . .
H56 H 0.1672 0.5128 0.6503 0.097 Uiso 1 1 calc R U . . .
C57 C 0.1633(5) 0.4865(4) 0.72950(15) 0.1114(15) Uani 1 1 d . . . . .
H57A H 0.1846 0.4088 0.7277 0.167 Uiso 1 1 calc R U . . .
H57B H 0.0728 0.4946 0.7320 0.167 Uiso 1 1 calc R U . . .
H57C H 0.2026 0.5191 0.7596 0.167 Uiso 1 1 calc R U . . .
C58 C 0.1752(6) 0.6693(3) 0.68285(19) 0.131(2) Uani 1 1 d . . . . .
H58A H 0.1973 0.6985 0.7165 0.196 Uiso 1 1 calc R U . . .
H58B H 0.0855 0.6773 0.6774 0.196 Uiso 1 1 calc R U . . .
H58C H 0.2203 0.7095 0.6563 0.196 Uiso 1 1 calc R U . . .
C59 C 0.4374(6) 0.5812(4) 0.70527(18) 0.1140(16) Uani 1 1 d . . . . .
H59 H 0.4102 0.6448 0.7227 0.137 Uiso 1 1 calc R U . . .
C60 C 0.5638(7) 0.5460(7) 0.7107(2) 0.143(3) Uani 1 1 d . . . . .
H60 H 0.6226 0.5905 0.7279 0.172 Uiso 1 1 calc R U . . .
C61 C 0.5991(6) 0.4469(8) 0.6905(3) 0.141(2) Uani 1 1 d . . . . .
H61 H 0.6804 0.4204 0.6973 0.169 Uiso 1 1 calc R U . . .
C62 C 0.6391(4) 0.8097(4) 0.26784(15) 0.1067(15) Uani 1 1 d . . . . .
H62A H 0.7006 0.7620 0.2841 0.160 Uiso 1 1 calc R U . . .
H62B H 0.6810 0.8739 0.2536 0.160 Uiso 1 1 calc R U . . .
H62C H 0.5970 0.7699 0.2404 0.160 Uiso 1 1 calc R U . . .
O1 O -0.0640(4) 0.2054(3) 0.33856(15) 0.1525(15) Uani 1 1 d . . . . .
O2 O 0.5477(2) 0.8444(2) 0.30571(9) 0.0891(8) Uani 1 1 d . . . . .
O3 O 0.0260(2) 0.60327(19) 0.57388(9) 0.0805(7) 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
C20 C21 1.335(5) . ?
C20 C25 1.452(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.433(6) . ?
C21 H21 0.9300 . ?
C22 O1 1.218(4) . ?
C22 C23 1.499(6) . ?
C23 C24 1.531(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.514(4) . ?
C24 C26 1.570(4) . ?
C24 H24 0.9800 . ?
C25 C37 1.364(4) . ?
C26 C28 1.523(4) . ?
C26 C27 1.532(4) . ?
C26 H26 0.9800 . ?
C27 C50 1.496(4) . ?
C27 C36 1.508(4) . ?
C27 H27 0.9800 . ?
C28 C33 1.396(4) . ?
C28 C29 1.397(4) . ?
C29 C30 1.343(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.394(6) . ?
C30 H30 0.9300 . ?
C31 C51 1.418(6) . ?
C31 C32 1.421(5) . ?
C32 C33 1.428(4) . ?
C32 C54 1.462(5) . ?
C33 C34 1.539(4) . ?
C34 C50 1.514(4) . ?
C34 C35 1.517(4) . ?
C34 H34 0.9800 . ?
C35 C36 1.340(4) . ?
C35 C49 1.479(4) . ?
C36 C37 1.459(4) . ?
C37 C38 1.480(4) . ?
C38 C39 1.384(4) . ?
C38 C43 1.387(4) . ?
C39 C40 1.375(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.382(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.365(5) . ?
C41 O2 1.367(4) . ?
C42 C43 1.376(4) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C49 1.378(4) . ?
C44 C45 1.392(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.369(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.355(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.376(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(4) . ?
C48 H48 0.9300 . ?
C50 O3 1.206(3) . ?
C51 C52 1.316(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.421(7) . ?
C52 H52 0.9300 . ?
C53 C61 1.377(8) . ?
C53 C54 1.425(5) . ?
C54 C55 1.414(5) . ?
C55 C59 1.401(6) . ?
C55 C56 1.512(6) . ?
C56 C58 1.535(5) . ?
C56 C57 1.535(5) . ?
C56 H56 0.9800 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.404(9) . ?
C59 H59 0.9300 . ?
C60 C61 1.349(9) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 O2 1.430(5) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 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
C21 C20 C25 123.7(4) . . ?
C21 C20 H20 118.2 . . ?
C25 C20 H20 118.2 . . ?
C20 C21 C22 122.2(4) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
O1 C22 C21 122.8(4) . . ?
O1 C22 C23 120.9(4) . . ?
C21 C22 C23 116.3(3) . . ?
C22 C23 C24 113.3(3) . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 110.5(3) . . ?
C25 C24 C26 116.1(2) . . ?
C23 C24 C26 110.4(3) . . ?
C25 C24 H24 106.4 . . ?
C23 C24 H24 106.4 . . ?
C26 C24 H24 106.4 . . ?
C37 C25 C20 122.7(3) . . ?
C37 C25 C24 122.1(3) . . ?
C20 C25 C24 115.1(3) . . ?
C28 C26 C27 111.3(2) . . ?
C28 C26 C24 115.9(3) . . ?
C27 C26 C24 108.1(3) . . ?
C28 C26 H26 107.0 . . ?
C27 C26 H26 107.0 . . ?
C24 C26 H26 107.0 . . ?
C50 C27 C36 102.6(2) . . ?
C50 C27 C26 108.3(2) . . ?
C36 C27 C26 103.0(2) . . ?
C50 C27 H27 113.9 . . ?
C36 C27 H27 113.9 . . ?
C26 C27 H27 113.9 . . ?
C33 C28 C29 118.8(3) . . ?
C33 C28 C26 123.3(2) . . ?
C29 C28 C26 117.8(3) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C51 120.7(4) . . ?
C30 C31 C32 119.5(3) . . ?
C51 C31 C32 119.5(4) . . ?
C31 C32 C33 116.9(3) . . ?
C31 C32 C54 118.4(3) . . ?
C33 C32 C54 124.3(3) . . ?
C28 C33 C32 120.8(3) . . ?
C28 C33 C34 116.8(3) . . ?
C32 C33 C34 121.8(3) . . ?
C50 C34 C35 102.5(2) . . ?
C50 C34 C33 103.5(2) . . ?
C35 C34 C33 105.0(2) . . ?
C50 C34 H34 114.8 . . ?
C35 C34 H34 114.8 . . ?
C33 C34 H34 114.8 . . ?
C36 C35 C49 129.3(3) . . ?
C36 C35 C34 108.8(2) . . ?
C49 C35 C34 120.5(2) . . ?
C35 C36 C37 132.5(3) . . ?
C35 C36 C27 110.6(2) . . ?
C37 C36 C27 114.3(2) . . ?
C25 C37 C36 114.4(3) . . ?
C25 C37 C38 127.0(3) . . ?
C36 C37 C38 118.6(2) . . ?
C39 C38 C43 117.1(3) . . ?
C39 C38 C37 119.4(3) . . ?
C43 C38 C37 123.4(3) . . ?
C40 C39 C38 121.5(3) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 O2 125.0(3) . . ?
C42 C41 C40 120.0(3) . . ?
O2 C41 C40 115.0(3) . . ?
C41 C42 C43 119.7(3) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C38 121.9(3) . . ?
C42 C43 H43 119.0 . . ?
C38 C43 H43 119.0 . . ?
C49 C44 C45 120.3(4) . . ?
C49 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 120.0(4) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.1(4) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.6(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C49 120.6(4) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 118.4(3) . . ?
C44 C49 C35 121.4(3) . . ?
C48 C49 C35 120.2(3) . . ?
O3 C50 C27 128.1(3) . . ?
O3 C50 C34 128.5(3) . . ?
C27 C50 C34 103.3(2) . . ?
C52 C51 C31 120.1(5) . . ?
C52 C51 H51 119.9 . . ?
C31 C51 H51 119.9 . . ?
C51 C52 C53 121.7(5) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C61 C53 C52 120.9(6) . . ?
C61 C53 C54 118.6(6) . . ?
C52 C53 C54 120.1(5) . . ?
C55 C54 C53 118.9(4) . . ?
C55 C54 C32 126.2(3) . . ?
C53 C54 C32 114.7(4) . . ?
C59 C55 C54 117.5(4) . . ?
C59 C55 C56 118.5(4) . . ?
C54 C55 C56 122.9(3) . . ?
C55 C56 C58 115.3(4) . . ?
C55 C56 C57 108.6(3) . . ?
C58 C56 C57 109.3(3) . . ?
C55 C56 H56 107.8 . . ?
C58 C56 H56 107.8 . . ?
C57 C56 H56 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 C60 121.1(6) . . ?
C55 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C61 C60 C59 119.3(6) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C53 122.1(6) . . ?
C60 C61 H61 118.9 . . ?
C53 C61 H61 118.9 . . ?
O2 C62 H62A 109.5 . . ?
O2 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O2 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C41 O2 C62 117.4(3) . . ?

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
C25 C20 C21 C22 5.5(6) . . . . ?
C20 C21 C22 O1 -175.6(4) . . . . ?
C20 C21 C22 C23 6.5(6) . . . . ?
O1 C22 C23 C24 147.2(4) . . . . ?
C21 C22 C23 C24 -34.9(5) . . . . ?
C22 C23 C24 C25 50.2(4) . . . . ?
C22 C23 C24 C26 180.0(3) . . . . ?
C21 C20 C25 C37 -171.2(3) . . . . ?
C21 C20 C25 C24 12.1(5) . . . . ?
C23 C24 C25 C37 144.3(3) . . . . ?
C26 C24 C25 C37 17.7(4) . . . . ?
C23 C24 C25 C20 -38.9(4) . . . . ?
C26 C24 C25 C20 -165.6(3) . . . . ?
C25 C24 C26 C28 -104.9(3) . . . . ?
C23 C24 C26 C28 128.4(3) . . . . ?
C25 C24 C26 C27 20.9(4) . . . . ?
C23 C24 C26 C27 -105.8(3) . . . . ?
C28 C26 C27 C50 -39.5(3) . . . . ?
C24 C26 C27 C50 -168.0(2) . . . . ?
C28 C26 C27 C36 68.6(3) . . . . ?
C24 C26 C27 C36 -59.8(3) . . . . ?
C27 C26 C28 C33 8.4(4) . . . . ?
C24 C26 C28 C33 132.6(3) . . . . ?
C27 C26 C28 C29 -174.7(3) . . . . ?
C24 C26 C28 C29 -50.6(4) . . . . ?
C33 C28 C29 C30 -7.5(5) . . . . ?
C26 C28 C29 C30 175.5(3) . . . . ?
C28 C29 C30 C31 4.1(5) . . . . ?
C29 C30 C31 C51 -167.3(3) . . . . ?
C29 C30 C31 C32 6.5(5) . . . . ?
C30 C31 C32 C33 -12.9(4) . . . . ?
C51 C31 C32 C33 161.0(3) . . . . ?
C30 C31 C32 C54 174.0(3) . . . . ?
C51 C31 C32 C54 -12.1(4) . . . . ?
C29 C28 C33 C32 0.5(4) . . . . ?
C26 C28 C33 C32 177.3(3) . . . . ?
C29 C28 C33 C34 171.4(3) . . . . ?
C26 C28 C33 C34 -11.8(4) . . . . ?
C31 C32 C33 C28 9.5(4) . . . . ?
C54 C32 C33 C28 -177.9(3) . . . . ?
C31 C32 C33 C34 -161.0(3) . . . . ?
C54 C32 C33 C34 11.7(4) . . . . ?
C28 C33 C34 C50 44.2(3) . . . . ?
C32 C33 C34 C50 -145.0(3) . . . . ?
C28 C33 C34 C35 -62.9(3) . . . . ?
C32 C33 C34 C35 107.9(3) . . . . ?
C50 C34 C35 C36 -21.6(3) . . . . ?
C33 C34 C35 C36 86.3(3) . . . . ?
C50 C34 C35 C49 170.4(2) . . . . ?
C33 C34 C35 C49 -81.7(3) . . . . ?
C49 C35 C36 C37 7.3(5) . . . . ?
C34 C35 C36 C37 -159.4(3) . . . . ?
C49 C35 C36 C27 167.5(3) . . . . ?
C34 C35 C36 C27 0.9(3) . . . . ?
C50 C27 C36 C35 20.5(3) . . . . ?
C26 C27 C36 C35 -92.0(3) . . . . ?
C50 C27 C36 C37 -175.4(2) . . . . ?
C26 C27 C36 C37 72.2(3) . . . . ?
C20 C25 C37 C36 172.3(3) . . . . ?
C24 C25 C37 C36 -11.2(4) . . . . ?
C20 C25 C37 C38 -5.8(5) . . . . ?
C24 C25 C37 C38 170.7(3) . . . . ?
C35 C36 C37 C25 124.5(3) . . . . ?
C27 C36 C37 C25 -35.2(4) . . . . ?
C35 C36 C37 C38 -57.2(4) . . . . ?
C27 C36 C37 C38 143.1(3) . . . . ?
C25 C37 C38 C39 136.8(3) . . . . ?
C36 C37 C38 C39 -41.2(4) . . . . ?
C25 C37 C38 C43 -47.6(4) . . . . ?
C36 C37 C38 C43 134.4(3) . . . . ?
C43 C38 C39 C40 1.3(4) . . . . ?
C37 C38 C39 C40 177.1(3) . . . . ?
C38 C39 C40 C41 -1.4(5) . . . . ?
C39 C40 C41 C42 0.6(5) . . . . ?
C39 C40 C41 O2 -179.2(3) . . . . ?
O2 C41 C42 C43 -179.9(3) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C41 C42 C43 C38 -0.4(5) . . . . ?
C39 C38 C43 C42 -0.4(4) . . . . ?
C37 C38 C43 C42 -176.0(3) . . . . ?
C49 C44 C45 C46 1.5(5) . . . . ?
C44 C45 C46 C47 -0.6(6) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 C49 -1.0(6) . . . . ?
C45 C44 C49 C48 -2.1(4) . . . . ?
C45 C44 C49 C35 179.2(3) . . . . ?
C47 C48 C49 C44 1.9(5) . . . . ?
C47 C48 C49 C35 -179.4(3) . . . . ?
C36 C35 C49 C44 -29.7(4) . . . . ?
C34 C35 C49 C44 135.6(3) . . . . ?
C36 C35 C49 C48 151.6(3) . . . . ?
C34 C35 C49 C48 -43.1(4) . . . . ?
C36 C27 C50 O3 150.8(3) . . . . ?
C26 C27 C50 O3 -100.8(4) . . . . ?
C36 C27 C50 C34 -32.7(3) . . . . ?
C26 C27 C50 C34 75.7(3) . . . . ?
C35 C34 C50 O3 -150.2(3) . . . . ?
C33 C34 C50 O3 100.8(3) . . . . ?
C35 C34 C50 C27 33.3(3) . . . . ?
C33 C34 C50 C27 -75.7(3) . . . . ?
C30 C31 C51 C52 165.7(4) . . . . ?
C32 C31 C51 C52 -8.1(6) . . . . ?
C31 C51 C52 C53 13.9(7) . . . . ?
C51 C52 C53 C61 173.5(5) . . . . ?
C51 C52 C53 C54 1.1(6) . . . . ?
C61 C53 C54 C55 -17.3(5) . . . . ?
C52 C53 C54 C55 155.3(3) . . . . ?
C61 C53 C54 C32 167.0(3) . . . . ?
C52 C53 C54 C32 -20.4(5) . . . . ?
C31 C32 C54 C55 -149.9(3) . . . . ?
C33 C32 C54 C55 37.5(4) . . . . ?
C31 C32 C54 C53 25.4(4) . . . . ?
C33 C32 C54 C53 -147.2(3) . . . . ?
C53 C54 C55 C59 16.0(5) . . . . ?
C32 C54 C55 C59 -168.9(3) . . . . ?
C53 C54 C55 C56 -151.9(3) . . . . ?
C32 C54 C55 C56 23.2(5) . . . . ?
C59 C55 C56 C58 45.2(5) . . . . ?
C54 C55 C56 C58 -147.0(3) . . . . ?
C59 C55 C56 C57 -77.8(4) . . . . ?
C54 C55 C56 C57 90.0(4) . . . . ?
C54 C55 C59 C60 -3.7(5) . . . . ?
C56 C55 C59 C60 164.8(4) . . . . ?
C55 C59 C60 C61 -7.8(8) . . . . ?
C59 C60 C61 C53 6.6(9) . . . . ?
C52 C53 C61 C60 -166.7(5) . . . . ?
C54 C53 C61 C60 5.8(7) . . . . ?
C42 C41 O2 C62 1.1(4) . . . . ?
C40 C41 O2 C62 -179.1(3) . . . . ?

_refine_diff_density_max         0.117
_refine_diff_density_min         -0.114
_refine_diff_density_rms         0.026



