# 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 
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data_mj24051_0m
_database_code_depnum_ccdc_archive 'CCDC 2355511'
loop_
_audit_author_name
_audit_author_address
'chengyu zheng'
;SIMM
China
;
_audit_update_record             
;
2024-05-15 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 O2'
_chemical_formula_sum            'C20 H28 O2'
_chemical_formula_weight         300.42
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.3767(4)
_cell_length_b                   7.3447(4)
_cell_length_c                   20.6781(11)
_cell_angle_alpha                90.948(2)
_cell_angle_beta                 98.205(2)
_cell_angle_gamma                114.304(2)
_cell_volume                     870.54(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    296
_cell_measurement_theta_max      54.806
_cell_measurement_theta_min      3.772
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.355
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0909 after correction.
The Ratio of minimum to maximum transmission is 0.6581.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_unetI/netI     0.0518
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30267
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.856
_diffrn_reflns_theta_min         3.771
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.976
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                5733
_reflns_number_total             6470
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.129
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 2548 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(19)
_refine_ls_extinction_coef       0.065(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6470
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+0.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1226
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C5(H5), C9(H9), C5A(H5A), C9A(H9A)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C15(H15A,
 H15B), C1A(H1AB,H1AA), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C6A(H6AA,H6AB),
 C7A(H7AA,H7AB), C15A(H15C,H15D)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C19(H19), C17A(H17A), C18A(H18A), C19A(H19A)
2.d X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C12A(H12C,H12D)
2.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C11A(H11D,H11E,
 H11F), C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.5597(4) 0.7208(4) 0.49846(12) 0.0800(7) Uani 1 1 d . . . . .
O2 O 1.1278(4) 0.7528(4) 0.62313(12) 0.0714(6) Uani 1 1 d . . . . .
C1 C 1.0101(5) 0.8155(4) 0.81848(15) 0.0590(7) Uani 1 1 d . . . . .
H1A H 0.868631 0.694275 0.805425 0.071 Uiso 1 1 calc R U . . .
H1B H 1.132212 0.802953 0.798235 0.071 Uiso 1 1 calc R U . . .
C2 C 1.0785(6) 0.8330(4) 0.89231(16) 0.0699(8) Uani 1 1 d . . . . .
H2A H 1.103575 0.716351 0.905377 0.084 Uiso 1 1 calc R U . . .
H2B H 0.952326 0.836027 0.912869 0.084 Uiso 1 1 calc R U . . .
C3 C 1.2985(6) 1.0208(5) 0.91580(16) 0.0652(8) Uani 1 1 d . . . . .
H3A H 1.427396 1.009753 0.898861 0.078 Uiso 1 1 calc R U . . .
H3B H 1.332714 1.029005 0.963276 0.078 Uiso 1 1 calc R U . . .
C4 C 1.2832(5) 1.2161(4) 0.89494(13) 0.0542(6) Uani 1 1 d . . . . .
C5 C 1.1934(4) 1.1903(3) 0.81941(13) 0.0475(6) Uani 1 1 d . . . . .
H5 H 1.317374 1.177265 0.799387 0.057 Uiso 1 1 calc R U . . .
C6 C 1.1772(6) 1.3787(4) 0.79326(15) 0.0644(8) Uani 1 1 d . . . . .
H6A H 1.321436 1.494749 0.809348 0.077 Uiso 1 1 calc R U . . .
H6B H 1.051432 1.397578 0.809447 0.077 Uiso 1 1 calc R U . . .
C7 C 1.1330(7) 1.3627(4) 0.71820(16) 0.0718(9) Uani 1 1 d . . . . .
H7A H 1.110315 1.478275 0.702779 0.086 Uiso 1 1 calc R U . . .
H7B H 1.266880 1.359997 0.701752 0.086 Uiso 1 1 calc R U . . .
C8 C 0.9191(5) 1.1736(4) 0.69318(14) 0.0578(7) Uani 1 1 d . . . . .
C9 C 0.9435(4) 0.9876(3) 0.71587(13) 0.0481(6) Uani 1 1 d . . . . .
H9 H 1.092440 0.997118 0.705241 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9691(4) 0.9962(3) 0.79268(12) 0.0443(5) Uani 1 1 d . . . . .
C11 C 0.7449(5) 0.9904(5) 0.81295(16) 0.0612(7) Uani 1 1 d . . . . .
H11A H 0.745084 0.966355 0.858444 0.092 Uiso 1 1 calc R U . . .
H11B H 0.612424 0.884900 0.786926 0.092 Uiso 1 1 calc R U . . .
H11C H 0.736622 1.116476 0.806197 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7286(7) 1.1793(5) 0.66063(19) 0.0788(9) Uani 1 1 d . . . . .
H12A H 0.724155 1.302008 0.652649 0.095 Uiso 1 1 calc R U . . .
H12B H 0.598726 1.060640 0.645675 0.095 Uiso 1 1 calc R U . . .
C13 C 1.1386(6) 1.2734(5) 0.93721(16) 0.0685(8) Uani 1 1 d . . . . .
H13A H 1.115702 1.386379 0.920657 0.103 Uiso 1 1 calc R U . . .
H13B H 1.219224 1.307817 0.981614 0.103 Uiso 1 1 calc R U . . .
H13C H 0.989989 1.162172 0.935967 0.103 Uiso 1 1 calc R U . . .
C14 C 1.5345(6) 1.3828(5) 0.90865(19) 0.0793(9) Uani 1 1 d . . . . .
H14A H 1.607152 1.376422 0.952018 0.119 Uiso 1 1 calc R U . . .
H14B H 1.529883 1.511328 0.905244 0.119 Uiso 1 1 calc R U . . .
H14C H 1.622561 1.364123 0.877197 0.119 Uiso 1 1 calc R U . . .
C15 C 0.7549(5) 0.7886(4) 0.68075(14) 0.0552(6) Uani 1 1 d . . . . .
H15A H 0.774975 0.678468 0.701769 0.066 Uiso 1 1 calc R U . . .
H15B H 0.602935 0.780439 0.686357 0.066 Uiso 1 1 calc R U . . .
C16 C 0.7585(5) 0.7627(4) 0.60850(14) 0.0517(6) Uani 1 1 d . . . . .
C17 C 0.5754(6) 0.7469(5) 0.56456(18) 0.0677(8) Uani 1 1 d . . . . .
H17 H 0.449390 0.754411 0.580303 0.081 Uiso 1 1 calc R U . . .
C18 C 0.7380(7) 0.7014(5) 0.47611(17) 0.0736(9) Uani 1 1 d . . . . .
H18 H 0.727835 0.679266 0.431128 0.088 Uiso 1 1 calc R U . . .
C19 C 0.9278(6) 0.7122(5) 0.51507(16) 0.0659(8) Uani 1 1 d . . . . .
H19 H 1.046404 0.699264 0.496728 0.079 Uiso 1 1 calc R U . . .
C20 C 0.9537(5) 0.7438(4) 0.58569(14) 0.0522(6) Uani 1 1 d . . . . .
O1A O -0.1007(5) 0.2322(4) 0.51041(12) 0.0861(7) Uani 1 1 d . . . . .
O2A O 0.3437(4) 0.2514(4) 0.38609(11) 0.0751(6) Uani 1 1 d . . . . .
C1A C 0.0198(5) 0.1945(4) 0.19378(14) 0.0590(7) Uani 1 1 d . . . . .
H1AB H 0.018781 0.320718 0.207835 0.071 Uiso 1 1 calc R U . . .
H1AA H 0.161800 0.190436 0.216393 0.071 Uiso 1 1 calc R U . . .
C2A C 0.0217(6) 0.1863(4) 0.12000(16) 0.0696(8) Uani 1 1 d . . . . .
H2AA H -0.112894 0.202545 0.097391 0.083 Uiso 1 1 calc R U . . .
H2AB H 0.160757 0.296119 0.110582 0.083 Uiso 1 1 calc R U . . .
C3A C 0.0168(5) -0.0099(5) 0.09479(15) 0.0632(7) Uani 1 1 d . . . . .
H3AA H 0.161060 -0.017201 0.113688 0.076 Uiso 1 1 calc R U . . .
H3AB H 0.010648 -0.011144 0.047637 0.076 Uiso 1 1 calc R U . . .
C4A C -0.1883(5) -0.1965(4) 0.11014(14) 0.0537(6) Uani 1 1 d . . . . .
C5A C -0.1985(4) -0.1799(4) 0.18486(13) 0.0479(6) Uani 1 1 d . . . . .
H5A H -0.053258 -0.183276 0.206547 0.057 Uiso 1 1 calc R U . . .
C6A C -0.3914(6) -0.3630(4) 0.20662(15) 0.0646(8) Uani 1 1 d . . . . .
H6AA H -0.384046 -0.483854 0.189749 0.078 Uiso 1 1 calc R U . . .
H6AB H -0.542073 -0.366745 0.188339 0.078 Uiso 1 1 calc R U . . .
C7A C -0.3681(6) -0.3581(4) 0.28145(16) 0.0681(8) Uani 1 1 d . . . . .
H7AA H -0.498631 -0.470240 0.293875 0.082 Uiso 1 1 calc R U . . .
H7AB H -0.225366 -0.368717 0.299899 0.082 Uiso 1 1 calc R U . . .
C8A C -0.3642(5) -0.1645(4) 0.30729(14) 0.0565(6) Uani 1 1 d . . . . .
C9A C -0.1605(4) 0.0167(3) 0.29048(12) 0.0459(6) Uani 1 1 d . . . . .
H9A H -0.021543 -0.008606 0.303391 0.055 Uiso 1 1 calc R U . . .
C10A C -0.1912(4) 0.0214(3) 0.21353(13) 0.0457(5) Uani 1 1 d . . . . .
C11A C -0.4135(5) 0.0523(5) 0.19047(16) 0.0619(7) Uani 1 1 d . . . . .
H11D H -0.547970 -0.066875 0.195361 0.093 Uiso 1 1 calc R U . . .
H11E H -0.420534 0.080170 0.145205 0.093 Uiso 1 1 calc R U . . .
H11F H -0.410917 0.163051 0.216436 0.093 Uiso 1 1 calc R U . . .
C12A C -0.5356(6) -0.1590(5) 0.33509(18) 0.0767(9) Uani 1 1 d . . . . .
H12C H -0.663407 -0.277252 0.339090 0.092 Uiso 1 1 calc R U . . .
H12D H -0.528493 -0.036717 0.350679 0.092 Uiso 1 1 calc R U . . .
C13A C -0.4128(6) -0.2234(5) 0.06494(17) 0.0712(8) Uani 1 1 d . . . . .
H13D H -0.541558 -0.336795 0.076297 0.107 Uiso 1 1 calc R U . . .
H13E H -0.397696 -0.245304 0.020259 0.107 Uiso 1 1 calc R U . . .
H13F H -0.439867 -0.105100 0.069888 0.107 Uiso 1 1 calc R U . . .
C14A C -0.1380(8) -0.3784(5) 0.09435(18) 0.0799(10) Uani 1 1 d . . . . .
H14D H -0.012788 -0.377553 0.126386 0.120 Uiso 1 1 calc R U . . .
H14E H -0.094620 -0.371675 0.051574 0.120 Uiso 1 1 calc R U . . .
H14F H -0.275262 -0.499456 0.095231 0.120 Uiso 1 1 calc R U . . .
C15A C -0.1130(5) 0.2149(4) 0.32803(14) 0.0533(6) Uani 1 1 d . . . . .
H15C H 0.003332 0.323737 0.309401 0.064 Uiso 1 1 calc R U . . .
H15D H -0.255144 0.235401 0.321977 0.064 Uiso 1 1 calc R U . . .
C16A C -0.0293(4) 0.2242(4) 0.40015(14) 0.0511(6) Uani 1 1 d . . . . .
C17A C -0.1636(6) 0.2250(5) 0.44425(17) 0.0705(8) Uani 1 1 d . . . . .
H17A H -0.310041 0.220315 0.428661 0.085 Uiso 1 1 calc R U . . .
C18A C 0.1106(7) 0.2400(6) 0.53242(17) 0.0796(10) Uani 1 1 d . . . . .
H18A H 0.154868 0.243431 0.577426 0.096 Uiso 1 1 calc R U . . .
C19A C 0.2594(6) 0.2432(5) 0.49406(16) 0.0698(8) Uani 1 1 d . . . . .
H19A H 0.403382 0.247841 0.512659 0.084 Uiso 1 1 calc R U . . .
C20A C 0.2045(5) 0.2396(4) 0.42367(14) 0.0554(6) 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
O1 C17 1.361(4) . ?
O1 C18 1.345(5) . ?
O2 C20 1.236(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.515(4) . ?
C1 C10 1.544(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.516(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.542(4) . ?
C4 C5 1.565(4) . ?
C4 C13 1.526(4) . ?
C4 C14 1.546(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.531(3) . ?
C5 C10 1.566(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.531(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.508(4) . ?
C8 C9 1.512(3) . ?
C8 C12 1.319(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.571(3) . ?
C9 C15 1.542(4) . ?
C10 C11 1.531(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.508(4) . ?
C16 C17 1.336(4) . ?
C16 C20 1.449(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.326(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.450(4) . ?
O1A C17A 1.363(4) . ?
O1A C18A 1.337(5) . ?
O2A C20A 1.239(3) . ?
C1A H1AB 0.9700 . ?
C1A H1AA 0.9700 . ?
C1A C2A 1.528(4) . ?
C1A C10A 1.536(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.511(5) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.532(4) . ?
C4A C5A 1.561(4) . ?
C4A C13A 1.530(4) . ?
C4A C14A 1.536(4) . ?
C5A H5A 0.9800 . ?
C5A C6A 1.530(4) . ?
C5A C10A 1.564(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C6A C7A 1.532(4) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C7A C8A 1.499(4) . ?
C8A C9A 1.517(3) . ?
C8A C12A 1.320(5) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.578(3) . ?
C9A C15A 1.532(4) . ?
C10A C11A 1.538(4) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12C 0.9300 . ?
C12A H12D 0.9300 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C16A 1.501(4) . ?
C16A C17A 1.338(4) . ?
C16A C20A 1.458(4) . ?
C17A H17A 0.9300 . ?
C18A H18A 0.9300 . ?
C18A C19A 1.314(5) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.445(4) . ?

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
C18 O1 C17 117.3(3) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
C2 C1 C10 113.3(2) . . ?
C10 C1 H1A 108.9 . . ?
C10 C1 H1B 108.9 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 C3 111.4(2) . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C2 C3 C4 114.0(3) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
C3 C4 C5 108.5(2) . . ?
C3 C4 C14 106.7(3) . . ?
C13 C4 C3 110.3(2) . . ?
C13 C4 C5 115.0(2) . . ?
C13 C4 C14 107.5(3) . . ?
C14 C4 C5 108.5(2) . . ?
C4 C5 H5 104.7 . . ?
C4 C5 C10 116.73(19) . . ?
C6 C5 C4 112.8(2) . . ?
C6 C5 H5 104.7 . . ?
C6 C5 C10 111.8(2) . . ?
C10 C5 H5 104.7 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
C5 C6 C7 111.3(2) . . ?
H6A C6 H6B 108.0 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 C6 109.3(2) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C7 C8 C9 112.3(3) . . ?
C12 C8 C7 121.5(3) . . ?
C12 C8 C9 125.8(3) . . ?
C8 C9 H9 106.2 . . ?
C8 C9 C10 108.69(19) . . ?
C8 C9 C15 114.8(2) . . ?
C10 C9 H9 106.2 . . ?
C15 C9 H9 106.2 . . ?
C15 C9 C10 113.97(18) . . ?
C1 C10 C5 107.5(2) . . ?
C1 C10 C9 110.6(2) . . ?
C5 C10 C9 106.38(17) . . ?
C11 C10 C1 108.9(2) . . ?
C11 C10 C5 114.4(2) . . ?
C11 C10 C9 109.0(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 120.0 . . ?
C8 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 108.6 . . ?
C9 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 C9 114.5(2) . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 C20 118.9(3) . . ?
C20 C16 C15 120.9(2) . . ?
O1 C17 H17 117.6 . . ?
C16 C17 O1 124.8(3) . . ?
C16 C17 H17 117.6 . . ?
O1 C18 H18 118.4 . . ?
C19 C18 O1 123.2(3) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.3(3) . . ?
C20 C19 H19 119.4 . . ?
O2 C20 C16 123.0(3) . . ?
O2 C20 C19 122.6(3) . . ?
C16 C20 C19 114.4(2) . . ?
C18A O1A C17A 117.3(3) . . ?
H1AB C1A H1AA 107.8 . . ?
C2A C1A H1AB 109.0 . . ?
C2A C1A H1AA 109.0 . . ?
C2A C1A C10A 112.9(2) . . ?
C10A C1A H1AB 109.0 . . ?
C10A C1A H1AA 109.0 . . ?
C1A C2A H2AA 109.3 . . ?
C1A C2A H2AB 109.3 . . ?
H2AA C2A H2AB 108.0 . . ?
C3A C2A C1A 111.5(2) . . ?
C3A C2A H2AA 109.3 . . ?
C3A C2A H2AB 109.3 . . ?
C2A C3A H3AA 108.7 . . ?
C2A C3A H3AB 108.7 . . ?
C2A C3A C4A 114.4(3) . . ?
H3AA C3A H3AB 107.6 . . ?
C4A C3A H3AA 108.7 . . ?
C4A C3A H3AB 108.7 . . ?
C3A C4A C5A 108.6(2) . . ?
C3A C4A C14A 107.1(3) . . ?
C13A C4A C3A 110.0(2) . . ?
C13A C4A C5A 114.6(3) . . ?
C13A C4A C14A 107.2(3) . . ?
C14A C4A C5A 109.0(2) . . ?
C4A C5A H5A 104.5 . . ?
C4A C5A C10A 116.46(19) . . ?
C6A C5A C4A 113.3(2) . . ?
C6A C5A H5A 104.5 . . ?
C6A C5A C10A 112.1(2) . . ?
C10A C5A H5A 104.5 . . ?
C5A C6A H6AA 109.3 . . ?
C5A C6A H6AB 109.3 . . ?
C5A C6A C7A 111.6(2) . . ?
H6AA C6A H6AB 108.0 . . ?
C7A C6A H6AA 109.3 . . ?
C7A C6A H6AB 109.3 . . ?
C6A C7A H7AA 109.9 . . ?
C6A C7A H7AB 109.9 . . ?
H7AA C7A H7AB 108.3 . . ?
C8A C7A C6A 108.8(2) . . ?
C8A C7A H7AA 109.9 . . ?
C8A C7A H7AB 109.9 . . ?
C7A C8A C9A 112.3(2) . . ?
C12A C8A C7A 121.9(3) . . ?
C12A C8A C9A 125.5(3) . . ?
C8A C9A H9A 106.1 . . ?
C8A C9A C10A 108.4(2) . . ?
C8A C9A C15A 114.9(2) . . ?
C10A C9A H9A 106.1 . . ?
C15A C9A H9A 106.1 . . ?
C15A C9A C10A 114.53(18) . . ?
C1A C10A C5A 108.0(2) . . ?
C1A C10A C9A 110.31(19) . . ?
C1A C10A C11A 109.5(2) . . ?
C5A C10A C9A 106.91(17) . . ?
C11A C10A C5A 114.0(2) . . ?
C11A C10A C9A 108.1(2) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C8A C12A H12C 120.0 . . ?
C8A C12A H12D 120.0 . . ?
H12C C12A H12D 120.0 . . ?
C4A C13A H13D 109.5 . . ?
C4A C13A H13E 109.5 . . ?
C4A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C4A C14A H14D 109.5 . . ?
C4A C14A H14E 109.5 . . ?
C4A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C9A C15A H15C 108.8 . . ?
C9A C15A H15D 108.8 . . ?
H15C C15A H15D 107.7 . . ?
C16A C15A C9A 113.86(19) . . ?
C16A C15A H15C 108.8 . . ?
C16A C15A H15D 108.8 . . ?
C17A C16A C15A 121.1(3) . . ?
C17A C16A C20A 118.6(3) . . ?
C20A C16A C15A 120.3(2) . . ?
O1A C17A H17A 117.7 . . ?
C16A C17A O1A 124.6(3) . . ?
C16A C17A H17A 117.7 . . ?
O1A C18A H18A 118.1 . . ?
C19A C18A O1A 123.7(3) . . ?
C19A C18A H18A 118.1 . . ?
C18A C19A H19A 119.2 . . ?
C18A C19A C20A 121.5(3) . . ?
C20A C19A H19A 119.2 . . ?
O2A C20A C16A 122.3(3) . . ?
O2A C20A C19A 123.5(3) . . ?
C19A C20A C16A 114.2(2) . . ?

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
O1 C18 C19 C20 0.8(5) . . . . ?
C1 C2 C3 C4 56.3(4) . . . . ?
C2 C1 C10 C5 54.1(3) . . . . ?
C2 C1 C10 C9 169.8(2) . . . . ?
C2 C1 C10 C11 -70.4(3) . . . . ?
C2 C3 C4 C5 -50.5(3) . . . . ?
C2 C3 C4 C13 76.3(3) . . . . ?
C2 C3 C4 C14 -167.2(3) . . . . ?
C3 C4 C5 C6 -178.7(3) . . . . ?
C3 C4 C5 C10 49.8(3) . . . . ?
C4 C5 C6 C7 169.5(3) . . . . ?
C4 C5 C10 C1 -51.5(3) . . . . ?
C4 C5 C10 C9 -169.9(2) . . . . ?
C4 C5 C10 C11 69.6(3) . . . . ?
C5 C6 C7 C8 54.7(4) . . . . ?
C6 C5 C10 C1 176.6(2) . . . . ?
C6 C5 C10 C9 58.1(3) . . . . ?
C6 C5 C10 C11 -62.3(3) . . . . ?
C6 C7 C8 C9 -59.2(3) . . . . ?
C6 C7 C8 C12 114.8(3) . . . . ?
C7 C8 C9 C10 63.3(3) . . . . ?
C7 C8 C9 C15 -167.8(2) . . . . ?
C8 C9 C10 C1 -176.5(2) . . . . ?
C8 C9 C10 C5 -60.1(2) . . . . ?
C8 C9 C10 C11 63.8(3) . . . . ?
C8 C9 C15 C16 64.6(3) . . . . ?
C9 C15 C16 C17 -117.3(3) . . . . ?
C9 C15 C16 C20 65.9(3) . . . . ?
C10 C1 C2 C3 -58.3(3) . . . . ?
C10 C5 C6 C7 -56.6(3) . . . . ?
C10 C9 C15 C16 -169.1(2) . . . . ?
C12 C8 C9 C10 -110.5(3) . . . . ?
C12 C8 C9 C15 18.5(4) . . . . ?
C13 C4 C5 C6 57.3(3) . . . . ?
C13 C4 C5 C10 -74.2(3) . . . . ?
C14 C4 C5 C6 -63.1(3) . . . . ?
C14 C4 C5 C10 165.4(2) . . . . ?
C15 C9 C10 C1 54.1(3) . . . . ?
C15 C9 C10 C5 170.5(2) . . . . ?
C15 C9 C10 C11 -65.6(3) . . . . ?
C15 C16 C17 O1 -179.2(3) . . . . ?
C15 C16 C20 O2 -1.9(4) . . . . ?
C15 C16 C20 C19 177.8(2) . . . . ?
C17 O1 C18 C19 -1.9(5) . . . . ?
C17 C16 C20 O2 -178.6(3) . . . . ?
C17 C16 C20 C19 1.0(4) . . . . ?
C18 O1 C17 C16 2.8(4) . . . . ?
C18 C19 C20 O2 179.4(3) . . . . ?
C18 C19 C20 C16 -0.3(4) . . . . ?
C20 C16 C17 O1 -2.4(4) . . . . ?
O1A C18A C19A C20A 0.4(6) . . . . ?
C1A C2A C3A C4A 55.7(4) . . . . ?
C2A C1A C10A C5A 53.6(3) . . . . ?
C2A C1A C10A C9A 170.2(2) . . . . ?
C2A C1A C10A C11A -71.0(3) . . . . ?
C2A C3A C4A C5A -50.7(3) . . . . ?
C2A C3A C4A C13A 75.5(3) . . . . ?
C2A C3A C4A C14A -168.3(3) . . . . ?
C3A C4A C5A C6A -177.6(2) . . . . ?
C3A C4A C5A C10A 50.1(3) . . . . ?
C4A C5A C6A C7A 169.8(2) . . . . ?
C4A C5A C10A C1A -51.9(3) . . . . ?
C4A C5A C10A C9A -170.6(2) . . . . ?
C4A C5A C10A C11A 70.0(3) . . . . ?
C5A C6A C7A C8A 55.4(4) . . . . ?
C6A C5A C10A C1A 175.3(2) . . . . ?
C6A C5A C10A C9A 56.6(3) . . . . ?
C6A C5A C10A C11A -62.8(3) . . . . ?
C6A C7A C8A C9A -60.7(3) . . . . ?
C6A C7A C8A C12A 112.7(3) . . . . ?
C7A C8A C9A C10A 63.8(3) . . . . ?
C7A C8A C9A C15A -166.7(2) . . . . ?
C8A C9A C10A C1A -176.2(2) . . . . ?
C8A C9A C10A C5A -58.9(2) . . . . ?
C8A C9A C10A C11A 64.2(2) . . . . ?
C8A C9A C15A C16A 67.1(3) . . . . ?
C9A C15A C16A C17A -111.0(3) . . . . ?
C9A C15A C16A C20A 71.2(3) . . . . ?
C10A C1A C2A C3A -57.2(4) . . . . ?
C10A C5A C6A C7A -55.9(3) . . . . ?
C10A C9A C15A C16A -166.5(2) . . . . ?
C12A C8A C9A C10A -109.3(3) . . . . ?
C12A C8A C9A C15A 20.3(4) . . . . ?
C13A C4A C5A C6A 58.9(3) . . . . ?
C13A C4A C5A C10A -73.4(3) . . . . ?
C14A C4A C5A C6A -61.2(3) . . . . ?
C14A C4A C5A C10A 166.5(3) . . . . ?
C15A C9A C10A C1A 54.1(3) . . . . ?
C15A C9A C10A C5A 171.3(2) . . . . ?
C15A C9A C10A C11A -65.6(3) . . . . ?
C15A C16A C17A O1A 179.7(3) . . . . ?
C15A C16A C20A O2A 2.1(4) . . . . ?
C15A C16A C20A C19A -178.9(2) . . . . ?
C17A O1A C18A C19A 0.7(5) . . . . ?
C17A C16A C20A O2A -175.8(3) . . . . ?
C17A C16A C20A C19A 3.3(4) . . . . ?
C18A O1A C17A C16A 0.4(5) . . . . ?
C18A C19A C20A O2A 176.7(3) . . . . ?
C18A C19A C20A C16A -2.4(4) . . . . ?
C20A C16A C17A O1A -2.5(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
