# 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 
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data_2023804zn_0m
_database_code_depnum_ccdc_archive 'CCDC 2305767'
loop_
_audit_author_name
_audit_author_address
'Zaiyong Zhang'
;Shanghai Institute of Materia Medica, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H29 I O5'
_chemical_formula_sum            'C23 H29 I O5'
_chemical_formula_weight         512.36
_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 0.0181 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'
I I -0.3257 6.8362 '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'

_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   6.1561(4)
_cell_length_b                   17.3244(10)
_cell_length_c                   10.0988(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.522(2)
_cell_angle_gamma                90
_cell_volume                     1051.42(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100
_cell_measurement_theta_max      74.457
_cell_measurement_theta_min      2.550
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    12.232
_exptl_absorpt_correction_T_max  0.2794
_exptl_absorpt_correction_T_min  0.0625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1724 before and 0.1138 after correction.
The Ratio of minimum to maximum transmission is 0.2237.
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    1.618
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11659
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.459
_diffrn_reflns_theta_min         4.485
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_full    0.944
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                3839
_reflns_number_total             4067
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.134
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 
;
 Flack x determined using 1598 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.086(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4067
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      1.014
_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)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1138
_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:
 C2(H2)
2.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C17(H17A,H17B), C15(H15A,H15B), C16(H16A,H16B), C3(H3A,H3B)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C20(H20A,H20B,
 H20C), C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_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
I1 I -0.23121(6) 0.26972(4) -0.02752(4) 0.02547(17) Uani 1 1 d . . . . .
O3 O 0.4693(10) 0.3639(3) 0.4774(6) 0.0231(12) Uani 1 1 d . . . . .
O2 O 0.6766(9) 0.5340(3) 0.0530(6) 0.0200(11) Uani 1 1 d . . . . .
C9 C 0.5345(14) 0.4076(4) 0.3779(9) 0.0199(16) Uani 1 1 d . . . . .
O1 O 0.3553(10) 0.4134(3) 0.0191(6) 0.0261(12) Uani 1 1 d . . . . .
C4 C 0.4304(13) 0.3914(4) 0.2476(9) 0.0223(16) Uani 1 1 d . . . . .
C5 C 0.4781(13) 0.4333(4) 0.1418(8) 0.0202(16) Uani 1 1 d . . . . .
O4 O 0.8714(9) 0.4258(3) 0.6253(6) 0.0225(12) Uani 1 1 d . . . . .
C14 C 1.1042(13) 0.5547(5) 0.2626(9) 0.0221(16) Uani 1 1 d . . . . .
H14A H 1.054891 0.543407 0.165648 0.033 Uiso 1 1 calc R U . . .
H14B H 1.169447 0.508104 0.310392 0.033 Uiso 1 1 calc R U . . .
H14C H 1.215925 0.595850 0.275446 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6292(12) 0.4950(4) 0.1630(8) 0.0182(15) Uani 1 1 d . . . . .
C18 C 1.1345(14) 0.6742(4) 0.5052(9) 0.0218(16) Uani 1 1 d . . . . .
C23 C -0.0171(13) 0.3675(4) -0.0359(9) 0.0227(16) Uani 1 1 d . . . . .
H23A H -0.017942 0.380365 -0.131481 0.027 Uiso 1 1 calc R U . . .
H23B H -0.071468 0.412967 0.006762 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0702(15) 0.7199(5) 0.6219(9) 0.0265(17) Uani 1 1 d . . . . .
H19A H 1.142293 0.770592 0.629475 0.040 Uiso 1 1 calc R U . . .
H19B H 1.119100 0.691497 0.707096 0.040 Uiso 1 1 calc R U . . .
H19C H 0.908347 0.726553 0.603305 0.040 Uiso 1 1 calc R U . . .
C17 C 1.0981(14) 0.7288(4) 0.3823(9) 0.0248(17) Uani 1 1 d . . . . .
H17A H 1.147287 0.781599 0.412556 0.030 Uiso 1 1 calc R U . . .
H17B H 1.187671 0.711175 0.317623 0.030 Uiso 1 1 calc R U . . .
O5 O 1.0713(9) 0.5601(3) 0.7018(6) 0.0213(11) Uani 1 1 d . . . . .
C22 C 0.4111(15) 0.4023(5) 0.5912(10) 0.0278(18) Uani 1 1 d . . . . .
H22A H 0.417877 0.458352 0.579016 0.042 Uiso 1 1 calc R U . . .
H22B H 0.515893 0.387314 0.674788 0.042 Uiso 1 1 calc R U . . .
H22C H 0.259914 0.387572 0.597283 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7853(13) 0.6534(4) 0.2435(8) 0.0211(15) Uani 1 1 d . . . . .
H15A H 0.818710 0.654588 0.151955 0.025 Uiso 1 1 calc R U . . .
H15B H 0.622188 0.647774 0.231883 0.025 Uiso 1 1 calc R U . . .
C16 C 0.8555(15) 0.7299(4) 0.3134(9) 0.0246(17) Uani 1 1 d . . . . .
H16A H 0.827917 0.772039 0.245647 0.030 Uiso 1 1 calc R U . . .
H16B H 0.765046 0.740158 0.381493 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2451(15) 0.3356(5) 0.1922(9) 0.0285(18) Uani 1 1 d . . . . .
H3A H 0.107994 0.348584 0.223766 0.034 Uiso 1 1 calc R U . . .
H3B H 0.288800 0.281814 0.218346 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7370(12) 0.5132(4) 0.2969(8) 0.0186(15) Uani 1 1 d . . . . .
C2 C 0.2135(12) 0.3478(5) 0.0377(9) 0.0240(18) Uani 1 1 d . . . . .
H2 H 0.264439 0.300551 -0.003760 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6971(13) 0.4668(4) 0.4042(9) 0.0182(15) Uani 1 1 d . . . . .
C12 C 0.9936(13) 0.6007(4) 0.4709(8) 0.0182(15) Uani 1 1 d . . . . .
C11 C 0.9648(12) 0.5508(4) 0.5676(8) 0.0176(14) Uani 1 1 d . . . . .
C20 C 1.3854(14) 0.6519(5) 0.5506(11) 0.0287(19) Uani 1 1 d . . . . .
H20A H 1.475814 0.698888 0.567220 0.043 Uiso 1 1 calc R U . . .
H20B H 1.429911 0.621545 0.478923 0.043 Uiso 1 1 calc R U . . .
H20C H 1.408027 0.621216 0.633961 0.043 Uiso 1 1 calc R U . . .
C1 C 0.4896(14) 0.5687(5) -0.0368(9) 0.0265(17) Uani 1 1 d . . . . .
H1A H 0.422094 0.531284 -0.106352 0.040 Uiso 1 1 calc R U . . .
H1B H 0.539377 0.613988 -0.080285 0.040 Uiso 1 1 calc R U . . .
H1C H 0.379674 0.584602 0.014962 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9004(12) 0.5812(4) 0.3207(8) 0.0182(15) Uani 1 1 d . . . . .
C21 C 0.9231(14) 0.5652(5) 0.7940(9) 0.0250(16) Uani 1 1 d . . . . .
H21A H 0.811986 0.523865 0.773981 0.038 Uiso 1 1 calc R U . . .
H21B H 0.847894 0.615356 0.783352 0.038 Uiso 1 1 calc R U . . .
H21C H 1.008528 0.559713 0.887424 0.038 Uiso 1 1 calc R U . . .
C10 C 0.8437(13) 0.4761(4) 0.5395(8) 0.0178(15) 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
I1 C23 2.159(7) . ?
O3 C9 1.385(10) . ?
O3 C22 1.439(11) . ?
O2 C6 1.384(9) . ?
O2 C1 1.434(10) . ?
C9 C4 1.362(11) . ?
C9 C8 1.417(11) . ?
O1 C5 1.349(10) . ?
O1 C2 1.470(10) . ?
C4 C5 1.376(12) . ?
C4 C3 1.507(11) . ?
C5 C6 1.402(10) . ?
O4 C10 1.214(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C13 1.565(10) . ?
C6 C7 1.406(11) . ?
C18 C19 1.540(11) . ?
C18 C17 1.538(11) . ?
C18 C12 1.538(10) . ?
C18 C20 1.562(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C2 1.492(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C16 1.505(12) . ?
O5 C11 1.381(9) . ?
O5 C21 1.441(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.520(10) . ?
C15 C13 1.561(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.545(12) . ?
C7 C8 1.414(11) . ?
C7 C13 1.533(10) . ?
C2 H2 1.0000 . ?
C8 C10 1.473(13) . ?
C12 C11 1.344(11) . ?
C12 C13 1.538(11) . ?
C11 C10 1.490(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C9 O3 C22 119.2(6) . . ?
C6 O2 C1 115.6(6) . . ?
O3 C9 C8 124.3(8) . . ?
C4 C9 O3 116.0(7) . . ?
C4 C9 C8 119.7(8) . . ?
C5 O1 C2 108.1(6) . . ?
C9 C4 C5 120.4(7) . . ?
C9 C4 C3 130.6(8) . . ?
C5 C4 C3 108.8(7) . . ?
O1 C5 C4 114.0(7) . . ?
O1 C5 C6 123.8(7) . . ?
C4 C5 C6 122.0(8) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
O2 C6 C5 119.8(7) . . ?
O2 C6 C7 121.7(7) . . ?
C5 C6 C7 118.5(7) . . ?
C19 C18 C20 107.7(8) . . ?
C17 C18 C19 106.5(6) . . ?
C17 C18 C20 110.5(7) . . ?
C12 C18 C19 111.8(7) . . ?
C12 C18 C17 110.6(7) . . ?
C12 C18 C20 109.5(6) . . ?
I1 C23 H23A 109.9 . . ?
I1 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C2 C23 I1 108.9(5) . . ?
C2 C23 H23A 109.9 . . ?
C2 C23 H23B 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C16 C17 C18 109.7(7) . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C11 O5 C21 114.1(6) . . ?
O3 C22 H22A 109.5 . . ?
O3 C22 H22B 109.5 . . ?
O3 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C16 C15 C13 114.5(7) . . ?
C13 C15 H15A 108.6 . . ?
C13 C15 H15B 108.6 . . ?
C17 C16 C15 111.0(7) . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C4 C3 C2 101.9(7) . . ?
H3A C3 H3B 109.2 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
C6 C7 C8 119.0(7) . . ?
C6 C7 C13 118.7(7) . . ?
C8 C7 C13 122.2(7) . . ?
O1 C2 C23 106.6(7) . . ?
O1 C2 C3 106.7(6) . . ?
O1 C2 H2 109.3 . . ?
C23 C2 C3 115.6(7) . . ?
C23 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C9 C8 C10 121.2(7) . . ?
C7 C8 C9 120.1(8) . . ?
C7 C8 C10 118.4(7) . . ?
C18 C12 C13 118.4(6) . . ?
C11 C12 C18 121.7(7) . . ?
C11 C12 C13 119.7(7) . . ?
O5 C11 C10 113.6(6) . . ?
C12 C11 O5 121.9(7) . . ?
C12 C11 C10 124.0(7) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C13 C14 111.2(6) . . ?
C7 C13 C14 105.5(6) . . ?
C7 C13 C15 109.0(6) . . ?
C7 C13 C12 114.5(6) . . ?
C12 C13 C14 106.1(6) . . ?
C12 C13 C15 110.4(6) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O4 C10 C8 123.1(7) . . ?
O4 C10 C11 120.0(7) . . ?
C8 C10 C11 116.9(6) . . ?

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
I1 C23 C2 O1 175.3(5) . . . . ?
I1 C23 C2 C3 -66.4(8) . . . . ?
O3 C9 C4 C5 177.9(7) . . . . ?
O3 C9 C4 C3 3.4(13) . . . . ?
O3 C9 C8 C7 -173.9(7) . . . . ?
O3 C9 C8 C10 12.6(12) . . . . ?
O2 C6 C7 C8 -174.1(6) . . . . ?
O2 C6 C7 C13 3.7(11) . . . . ?
C9 C4 C5 O1 -177.1(7) . . . . ?
C9 C4 C5 C6 -1.7(12) . . . . ?
C9 C4 C3 C2 -179.8(9) . . . . ?
C9 C8 C10 O4 17.2(13) . . . . ?
C9 C8 C10 C11 -164.1(7) . . . . ?
O1 C5 C6 O2 -7.0(12) . . . . ?
O1 C5 C6 C7 176.0(7) . . . . ?
C4 C9 C8 C7 5.5(12) . . . . ?
C4 C9 C8 C10 -167.9(8) . . . . ?
C4 C5 C6 O2 178.1(7) . . . . ?
C4 C5 C6 C7 1.1(11) . . . . ?
C4 C3 C2 O1 -7.0(8) . . . . ?
C4 C3 C2 C23 -125.3(8) . . . . ?
C5 O1 C2 C23 130.6(7) . . . . ?
C5 O1 C2 C3 6.5(9) . . . . ?
C5 C4 C3 C2 5.3(9) . . . . ?
C5 C6 C7 C8 2.8(11) . . . . ?
C5 C6 C7 C13 -179.4(6) . . . . ?
C6 C7 C8 C9 -6.1(11) . . . . ?
C6 C7 C8 C10 167.6(7) . . . . ?
C6 C7 C13 C14 -68.8(8) . . . . ?
C6 C7 C13 C15 50.7(9) . . . . ?
C6 C7 C13 C12 174.9(6) . . . . ?
C18 C17 C16 C15 -69.7(9) . . . . ?
C18 C12 C11 O5 -4.2(11) . . . . ?
C18 C12 C11 C10 -175.5(7) . . . . ?
C18 C12 C13 C14 71.9(8) . . . . ?
C18 C12 C13 C15 -48.7(9) . . . . ?
C18 C12 C13 C7 -172.1(6) . . . . ?
C19 C18 C17 C16 -80.9(8) . . . . ?
C19 C18 C12 C11 -49.1(10) . . . . ?
C19 C18 C12 C13 136.0(7) . . . . ?
C17 C18 C12 C11 -167.7(7) . . . . ?
C17 C18 C12 C13 17.4(10) . . . . ?
O5 C11 C10 O4 -10.7(10) . . . . ?
O5 C11 C10 C8 170.6(7) . . . . ?
C22 O3 C9 C4 -130.2(8) . . . . ?
C22 O3 C9 C8 49.2(11) . . . . ?
C16 C15 C13 C14 -97.4(8) . . . . ?
C16 C15 C13 C7 146.6(7) . . . . ?
C16 C15 C13 C12 20.0(9) . . . . ?
C3 C4 C5 O1 -1.5(10) . . . . ?
C3 C4 C5 C6 173.8(7) . . . . ?
C7 C8 C10 O4 -156.4(7) . . . . ?
C7 C8 C10 C11 22.3(11) . . . . ?
C2 O1 C5 C4 -3.3(9) . . . . ?
C2 O1 C5 C6 -178.5(7) . . . . ?
C8 C9 C4 C5 -1.6(12) . . . . ?
C8 C9 C4 C3 -176.1(8) . . . . ?
C8 C7 C13 C14 108.9(8) . . . . ?
C8 C7 C13 C15 -131.5(7) . . . . ?
C8 C7 C13 C12 -7.3(10) . . . . ?
C12 C18 C17 C16 40.8(9) . . . . ?
C12 C11 C10 O4 161.3(7) . . . . ?
C12 C11 C10 C8 -17.5(12) . . . . ?
C11 C12 C13 C14 -103.1(8) . . . . ?
C11 C12 C13 C15 136.3(7) . . . . ?
C11 C12 C13 C7 12.9(10) . . . . ?
C20 C18 C17 C16 162.3(7) . . . . ?
C20 C18 C12 C11 70.3(10) . . . . ?
C20 C18 C12 C13 -104.6(8) . . . . ?
C1 O2 C6 C5 58.7(9) . . . . ?
C1 O2 C6 C7 -124.4(8) . . . . ?
C13 C15 C16 C17 36.1(10) . . . . ?
C13 C7 C8 C9 176.1(7) . . . . ?
C13 C7 C8 C10 -10.2(11) . . . . ?
C13 C12 C11 O5 170.6(6) . . . . ?
C13 C12 C11 C10 -0.7(11) . . . . ?
C21 O5 C11 C12 122.4(8) . . . . ?
C21 O5 C11 C10 -65.4(8) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
