# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_yf161627_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2130346'
loop_
_audit_author_name
_audit_author_address
'Hugo Santalla Garcia'
;Universidade de Vigo
Spain
;
_audit_update_record             
;
2021-12-21 deposited with the CCDC.	2022-02-15 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         'C32 H56 O3'
_chemical_formula_sum            'C32 H56 O3'
_chemical_formula_weight         488.76

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           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                   11.6603(7)
_cell_length_b                   6.3016(4)
_cell_length_c                   20.6766(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.932(5)
_cell_angle_gamma                90
_cell_volume                     1518.42(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3257
_cell_measurement_theta_min      4.28
_cell_measurement_theta_max      50.34

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.022
_exptl_absorpt_coefficient_mu    0.504
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5978
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Incoatec I\muS microsource'
_diffrn_radiation_monochromator  'Incoatec QuazarTM MX multilayer optics'
_diffrn_measurement_device_type  'Bruker CCD Smart 6000'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8868
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_av_R_equivalents  0.1098
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.138
_diffrn_reflns_theta_max         50.561
_diffrn_reflns_theta_full        50.561
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             3165
_reflns_number_gt                2064
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.765
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.969

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1448P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 530 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.1(10)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         3165
_refine_ls_number_parameters     331
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2573
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.991
_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
C1 C 0.1931(10) 0.5890(16) 0.3816(6) 0.069(3) Uani 1 1 d . . . . .
H1A H 0.1282 0.6539 0.4021 0.082 Uiso 1 1 calc R U . . .
H1B H 0.2607 0.6709 0.3941 0.082 Uiso 1 1 calc R U . . .
C2 C 0.1743(9) 0.6056(17) 0.3088(6) 0.068(3) Uani 1 1 d . . . . .
H2A H 0.1029 0.5362 0.2959 0.081 Uiso 1 1 calc R U . . .
H2B H 0.1688 0.7537 0.2963 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2720(9) 0.5029(17) 0.2754(6) 0.065(3) Uani 1 1 d . . . . .
H3A H 0.3432 0.5779 0.2873 0.078 Uiso 1 1 calc R U . . .
O3 O 0.2563(7) 0.5052(13) 0.2070(5) 0.085(2) Uani 1 1 d D . . . .
H3 H 0.279(11) 0.634(8) 0.203(6) 0.102 Uiso 1 1 d D U . . .
C4 C 0.2838(9) 0.2716(18) 0.2953(6) 0.070(3) Uani 1 1 d . . . . .
H4A H 0.2167 0.1939 0.2795 0.084 Uiso 1 1 calc R U . . .
H4B H 0.3504 0.2111 0.2754 0.084 Uiso 1 1 calc R U . . .
C5 C 0.2960(8) 0.2449(15) 0.3678(6) 0.061(3) Uani 1 1 d . . . . .
C6 C 0.3777(8) 0.1198(16) 0.3950(6) 0.065(3) Uani 1 1 d . . . . .
H6 H 0.4267 0.0520 0.3670 0.078 Uiso 1 1 calc R U . . .
C7 C 0.3969(9) 0.0802(16) 0.4634(6) 0.069(3) Uani 1 1 d . . . . .
H7A H 0.4684 0.1472 0.4775 0.083 Uiso 1 1 calc R U . . .
H7B H 0.4055 -0.0714 0.4701 0.083 Uiso 1 1 calc R U . . .
C8 C 0.2991(8) 0.1628(15) 0.5065(6) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.2363 0.0594 0.5046 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2538(8) 0.3741(16) 0.4795(6) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.3195 0.4710 0.4793 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2085(7) 0.3575(15) 0.4090(5) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.1666(10) 0.4721(19) 0.5257(6) 0.078(4) Uani 1 1 d . . . . .
H11A H 0.1475 0.6139 0.5106 0.093 Uiso 1 1 calc R U . . .
H11B H 0.0968 0.3883 0.5232 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2069(10) 0.4852(19) 0.5947(6) 0.074(3) Uani 1 1 d . . . . .
H12A H 0.1446 0.5370 0.6204 0.089 Uiso 1 1 calc R U . . .
H12B H 0.2691 0.5871 0.5985 0.089 Uiso 1 1 calc R U . . .
C13 C 0.2490(8) 0.2690(17) 0.6227(6) 0.063(3) Uani 1 1 d . . . . .
C14 C 0.3395(8) 0.1868(16) 0.5756(6) 0.062(3) Uani 1 1 d . . . . .
H14 H 0.3972 0.2998 0.5748 0.074 Uiso 1 1 calc R U . . .
C15 C 0.4002(10) 0.005(2) 0.6097(7) 0.089(4) Uani 1 1 d . . . . .
H15A H 0.4805 -0.0001 0.5990 0.106 Uiso 1 1 calc R U . . .
H15B H 0.3646 -0.1297 0.5980 0.106 Uiso 1 1 calc R U . . .
C16 C 0.3869(10) 0.052(2) 0.6830(7) 0.089(4) Uani 1 1 d . . . . .
H16A H 0.4617 0.0643 0.7047 0.107 Uiso 1 1 calc R U . . .
H16B H 0.3447 -0.0608 0.7033 0.107 Uiso 1 1 calc R U . . .
C17 C 0.3203(7) 0.2657(17) 0.6872(5) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.3772 0.3796 0.6847 0.072 Uiso 1 1 calc R U . . .
C18 C 0.1470(8) 0.1121(19) 0.6248(6) 0.081(4) Uani 1 1 d . . . . .
H18A H 0.0954 0.1564 0.6573 0.121 Uiso 1 1 calc R U . . .
H18B H 0.1753 -0.0276 0.6348 0.121 Uiso 1 1 calc R U . . .
H18C H 0.1072 0.1100 0.5834 0.121 Uiso 1 1 calc R U . . .
C19 C 0.0931(8) 0.2380(18) 0.4009(6) 0.071(3) Uani 1 1 d . . . . .
H19A H 0.1017 0.0963 0.4174 0.107 Uiso 1 1 calc R U . . .
H19B H 0.0704 0.2324 0.3559 0.107 Uiso 1 1 calc R U . . .
H19C H 0.0354 0.3111 0.4243 0.107 Uiso 1 1 calc R U . . .
C20 C 0.2590(9) 0.296(2) 0.7516(6) 0.087(4) Uani 1 1 d . . . . .
H20 H 0.1948 0.1952 0.7506 0.104 Uiso 1 1 calc R U . . .
C21 C 0.2070(11) 0.511(3) 0.7576(7) 0.102(5) Uani 1 1 d . . . . .
H21A H 0.1701 0.5504 0.7166 0.123 Uiso 1 1 calc R U . . .
H21B H 0.2671 0.6134 0.7675 0.123 Uiso 1 1 calc R U . . .
C22 C 0.3359(9) 0.232(2) 0.8100(6) 0.086(4) Uani 1 1 d . . . . .
H22A H 0.3596 0.0862 0.8043 0.103 Uiso 1 1 calc R U . . .
H22B H 0.2905 0.2379 0.8484 0.103 Uiso 1 1 calc R U . . .
C23 C 0.4444(9) 0.369(2) 0.8222(6) 0.083(4) Uani 1 1 d . . . . .
H23A H 0.4921 0.3612 0.7847 0.099 Uiso 1 1 calc R U . . .
H23B H 0.4221 0.5158 0.8279 0.099 Uiso 1 1 calc R U . . .
C24 C 0.5132(9) 0.295(2) 0.8815(6) 0.080(4) Uani 1 1 d . . . . .
H24A H 0.4631 0.2988 0.9180 0.097 Uiso 1 1 calc R U . . .
H24B H 0.5344 0.1484 0.8748 0.097 Uiso 1 1 calc R U . . .
C25 C 0.6205(11) 0.4166(19) 0.9001(6) 0.077(3) Uani 1 1 d . . . . .
O25 O 0.6969(6) 0.3929(12) 0.8459(4) 0.075(2) Uani 1 1 d D . . . .
H25 H 0.752(7) 0.484(16) 0.853(6) 0.090 Uiso 1 1 d D U . . .
C26 C 0.6806(12) 0.326(3) 0.9600(7) 0.118(6) Uani 1 1 d . . . . .
H26A H 0.7552 0.3891 0.9655 0.177 Uiso 1 1 calc R U . . .
H26B H 0.6886 0.1750 0.9552 0.177 Uiso 1 1 calc R U . . .
H26C H 0.6362 0.3556 0.9972 0.177 Uiso 1 1 calc R U . . .
C27 C 0.6030(14) 0.658(2) 0.9092(8) 0.116(5) Uani 1 1 d . . . . .
H27A H 0.5805 0.7213 0.8684 0.173 Uiso 1 1 calc R U . . .
H27B H 0.6735 0.7212 0.9250 0.173 Uiso 1 1 calc R U . . .
H27C H 0.5443 0.6821 0.9398 0.173 Uiso 1 1 calc R U . . .
C28 C 0.1168(16) 0.518(3) 0.8118(8) 0.120(5) Uani 1 1 d . . . . .
H28A H 0.0528 0.4269 0.7994 0.144 Uiso 1 1 calc R U . . .
H28B H 0.1516 0.4625 0.8515 0.144 Uiso 1 1 calc R U . . .
C29 C 0.0758(14) 0.718(3) 0.8234(7) 0.116(5) Uani 1 1 d . . . . .
H29A H 0.0440 0.7717 0.7826 0.139 Uiso 1 1 calc R U . . .
H29B H 0.1417 0.8065 0.8347 0.139 Uiso 1 1 calc R U . . .
C30 C -0.0136(9) 0.760(2) 0.8743(5) 0.069(3) Uani 1 1 d . . . . .
O30 O -0.1235(6) 0.6935(13) 0.8501(4) 0.081(2) Uani 1 1 d D . . . .
H30 H -0.162(9) 0.801(13) 0.837(6) 0.097 Uiso 1 1 d D U . . .
C31 C 0.0093(13) 0.638(3) 0.9356(6) 0.109(5) Uani 1 1 d . . . . .
H31A H -0.0018 0.4896 0.9276 0.164 Uiso 1 1 calc R U . . .
H31B H -0.0426 0.6848 0.9678 0.164 Uiso 1 1 calc R U . . .
H31C H 0.0869 0.6629 0.9508 0.164 Uiso 1 1 calc R U . . .
C32 C -0.0144(13) 0.997(2) 0.8876(7) 0.109(5) Uani 1 1 d . . . . .
H32A H -0.0694 1.0280 0.9198 0.164 Uiso 1 1 calc R U . . .
H32B H -0.0347 1.0720 0.8485 0.164 Uiso 1 1 calc R U . . .
H32C H 0.0605 1.0412 0.9030 0.164 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
C1 C2 1.518(15) . ?
C1 C10 1.573(14) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.500(15) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O3 1.419(13) . ?
C3 C4 1.520(15) . ?
C3 H3A 0.9800 . ?
O3 H3 0.85(3) . ?
C4 C5 1.510(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.345(14) . ?
C5 C10 1.526(14) . ?
C6 C7 1.447(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.560(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C14 1.497(14) . ?
C8 C9 1.531(14) . ?
C8 H8 0.9800 . ?
C9 C10 1.536(15) . ?
C9 C11 1.548(15) . ?
C9 H9 0.9800 . ?
C10 C19 1.547(13) . ?
C11 C12 1.490(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.553(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C17 1.548(14) . ?
C13 C18 1.548(14) . ?
C13 C14 1.549(15) . ?
C14 C15 1.511(15) . ?
C14 H14 0.9800 . ?
C15 C16 1.557(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.558(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.545(16) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.493(19) . ?
C20 C22 1.532(15) . ?
C20 H20 0.9800 . ?
C21 C28 1.562(19) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.544(16) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.514(16) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.505(16) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O25 1.463(13) . ?
C25 C26 1.514(18) . ?
C25 C27 1.548(18) . ?
O25 H25 0.87(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.37(2) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.528(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O30 1.423(13) . ?
C30 C31 1.497(17) . ?
C30 C32 1.521(18) . ?
O30 H30 0.86(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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
C2 C1 C10 115.6(9) . . ?
C2 C1 H1A 108.4 . . ?
C10 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C10 C1 H1B 108.4 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C1 110.0(9) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
O3 C3 C2 112.3(10) . . ?
O3 C3 C4 106.7(9) . . ?
C2 C3 C4 110.6(9) . . ?
O3 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
C3 O3 H3 94(9) . . ?
C5 C4 C3 112.4(9) . . ?
C5 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C5 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C4 121.4(10) . . ?
C6 C5 C10 121.2(11) . . ?
C4 C5 C10 117.4(9) . . ?
C5 C6 C7 126.4(10) . . ?
C5 C6 H6 116.8 . . ?
C7 C6 H6 116.8 . . ?
C6 C7 C8 114.1(9) . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C14 C8 C9 110.7(8) . . ?
C14 C8 C7 111.5(8) . . ?
C9 C8 C7 109.4(9) . . ?
C14 C8 H8 108.4 . . ?
C9 C8 H8 108.4 . . ?
C7 C8 H8 108.4 . . ?
C8 C9 C10 113.0(8) . . ?
C8 C9 C11 110.4(9) . . ?
C10 C9 C11 113.6(8) . . ?
C8 C9 H9 106.4 . . ?
C10 C9 H9 106.4 . . ?
C11 C9 H9 106.4 . . ?
C5 C10 C9 110.3(8) . . ?
C5 C10 C19 108.0(8) . . ?
C9 C10 C19 114.0(9) . . ?
C5 C10 C1 107.5(9) . . ?
C9 C10 C1 108.0(8) . . ?
C19 C10 C1 108.9(8) . . ?
C12 C11 C9 114.9(9) . . ?
C12 C11 H11A 108.5 . . ?
C9 C11 H11A 108.5 . . ?
C12 C11 H11B 108.5 . . ?
C9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C11 C12 C13 113.2(10) . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C17 C13 C18 111.0(9) . . ?
C17 C13 C14 100.3(8) . . ?
C18 C13 C14 110.1(9) . . ?
C17 C13 C12 119.1(9) . . ?
C18 C13 C12 109.7(8) . . ?
C14 C13 C12 105.8(9) . . ?
C8 C14 C15 119.8(10) . . ?
C8 C14 C13 115.8(8) . . ?
C15 C14 C13 106.2(9) . . ?
C8 C14 H14 104.5 . . ?
C15 C14 H14 104.5 . . ?
C13 C14 H14 104.5 . . ?
C14 C15 C16 104.4(10) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 C17 106.7(10) . . ?
C15 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C20 C17 C13 119.4(8) . . ?
C20 C17 C16 113.6(10) . . ?
C13 C17 C16 102.6(9) . . ?
C20 C17 H17 106.8 . . ?
C13 C17 H17 106.8 . . ?
C16 C17 H17 106.8 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C22 113.6(13) . . ?
C21 C20 C17 112.6(10) . . ?
C22 C20 C17 111.9(9) . . ?
C21 C20 H20 106.0 . . ?
C22 C20 H20 106.0 . . ?
C17 C20 H20 106.0 . . ?
C20 C21 C28 111.8(12) . . ?
C20 C21 H21A 109.2 . . ?
C28 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C28 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C20 C22 C23 116.0(10) . . ?
C20 C22 H22A 108.3 . . ?
C23 C22 H22A 108.3 . . ?
C20 C22 H22B 108.3 . . ?
C23 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 111.7(10) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 117.7(11) . . ?
C25 C24 H24A 107.9 . . ?
C23 C24 H24A 107.9 . . ?
C25 C24 H24B 107.9 . . ?
C23 C24 H24B 107.9 . . ?
H24A C24 H24B 107.2 . . ?
O25 C25 C24 105.9(9) . . ?
O25 C25 C26 108.1(11) . . ?
C24 C25 C26 112.0(11) . . ?
O25 C25 C27 106.2(10) . . ?
C24 C25 C27 114.8(12) . . ?
C26 C25 C27 109.4(13) . . ?
C25 O25 H25 105(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C21 113.6(14) . . ?
C29 C28 H28A 108.9 . . ?
C21 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C21 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 121.8(14) . . ?
C28 C29 H29A 106.9 . . ?
C30 C29 H29A 106.9 . . ?
C28 C29 H29B 106.9 . . ?
C30 C29 H29B 106.9 . . ?
H29A C29 H29B 106.7 . . ?
O30 C30 C31 106.3(11) . . ?
O30 C30 C32 110.0(10) . . ?
C31 C30 C32 110.5(12) . . ?
O30 C30 C29 109.6(11) . . ?
C31 C30 C29 113.0(11) . . ?
C32 C30 C29 107.5(12) . . ?
C30 O30 H30 110(9) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 . . ?

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
C10 C1 C2 C3 -57.0(12) . . . . ?
C1 C2 C3 O3 177.3(8) . . . . ?
C1 C2 C3 C4 58.2(12) . . . . ?
O3 C3 C4 C5 -177.5(8) . . . . ?
C2 C3 C4 C5 -55.1(12) . . . . ?
C3 C4 C5 C6 -132.5(10) . . . . ?
C3 C4 C5 C10 50.2(12) . . . . ?
C4 C5 C6 C7 -179.3(10) . . . . ?
C10 C5 C6 C7 -2.1(15) . . . . ?
C5 C6 C7 C8 10.9(15) . . . . ?
C6 C7 C8 C14 -160.4(9) . . . . ?
C6 C7 C8 C9 -37.5(12) . . . . ?
C14 C8 C9 C10 -178.6(8) . . . . ?
C7 C8 C9 C10 58.1(10) . . . . ?
C14 C8 C9 C11 -50.2(11) . . . . ?
C7 C8 C9 C11 -173.5(10) . . . . ?
C6 C5 C10 C9 20.7(12) . . . . ?
C4 C5 C10 C9 -162.0(9) . . . . ?
C6 C5 C10 C19 -104.4(11) . . . . ?
C4 C5 C10 C19 72.9(11) . . . . ?
C6 C5 C10 C1 138.3(10) . . . . ?
C4 C5 C10 C1 -44.4(11) . . . . ?
C8 C9 C10 C5 -49.1(10) . . . . ?
C11 C9 C10 C5 -175.9(8) . . . . ?
C8 C9 C10 C19 72.5(10) . . . . ?
C11 C9 C10 C19 -54.3(11) . . . . ?
C8 C9 C10 C1 -166.4(8) . . . . ?
C11 C9 C10 C1 66.9(11) . . . . ?
C2 C1 C10 C5 48.1(12) . . . . ?
C2 C1 C10 C9 167.0(8) . . . . ?
C2 C1 C10 C19 -68.7(12) . . . . ?
C8 C9 C11 C12 50.4(13) . . . . ?
C10 C9 C11 C12 178.5(9) . . . . ?
C9 C11 C12 C13 -53.8(14) . . . . ?
C11 C12 C13 C17 165.1(9) . . . . ?
C11 C12 C13 C18 -65.4(13) . . . . ?
C11 C12 C13 C14 53.3(12) . . . . ?
C9 C8 C14 C15 -173.1(9) . . . . ?
C7 C8 C14 C15 -51.0(12) . . . . ?
C9 C8 C14 C13 57.7(11) . . . . ?
C7 C8 C14 C13 179.8(8) . . . . ?
C17 C13 C14 C8 178.5(8) . . . . ?
C18 C13 C14 C8 61.4(12) . . . . ?
C12 C13 C14 C8 -57.1(11) . . . . ?
C17 C13 C14 C15 42.9(10) . . . . ?
C18 C13 C14 C15 -74.2(11) . . . . ?
C12 C13 C14 C15 167.4(9) . . . . ?
C8 C14 C15 C16 -159.3(10) . . . . ?
C13 C14 C15 C16 -25.9(11) . . . . ?
C14 C15 C16 C17 -1.2(12) . . . . ?
C18 C13 C17 C20 -52.1(13) . . . . ?
C14 C13 C17 C20 -168.5(10) . . . . ?
C12 C13 C17 C20 76.7(13) . . . . ?
C18 C13 C17 C16 74.5(10) . . . . ?
C14 C13 C17 C16 -41.9(9) . . . . ?
C12 C13 C17 C16 -156.7(9) . . . . ?
C15 C16 C17 C20 157.6(10) . . . . ?
C15 C16 C17 C13 27.4(11) . . . . ?
C13 C17 C20 C21 -65.2(14) . . . . ?
C16 C17 C20 C21 173.5(11) . . . . ?
C13 C17 C20 C22 165.5(10) . . . . ?
C16 C17 C20 C22 44.2(14) . . . . ?
C22 C20 C21 C28 -68.3(16) . . . . ?
C17 C20 C21 C28 163.3(12) . . . . ?
C21 C20 C22 C23 -63.9(14) . . . . ?
C17 C20 C22 C23 64.8(16) . . . . ?
C20 C22 C23 C24 179.0(11) . . . . ?
C22 C23 C24 C25 -178.9(11) . . . . ?
C23 C24 C25 O25 -62.2(14) . . . . ?
C23 C24 C25 C26 -179.8(12) . . . . ?
C23 C24 C25 C27 54.7(16) . . . . ?
C20 C21 C28 C29 173.6(16) . . . . ?
C21 C28 C29 C30 179.7(13) . . . . ?
C28 C29 C30 O30 -76(2) . . . . ?
C28 C29 C30 C31 42(2) . . . . ?
C28 C29 C30 C32 164.5(17) . . . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.055

