# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_hjst-10
_database_code_depnum_ccdc_archive 'CCDC 2385778'
loop_
_audit_author_name
_audit_author_address
'Jun JIN'
;Natural Products Research Center of Guizhou Province
China
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2025-01-07 downloaded from the CCDC.
;
_audit_creation_date             2024-02-26
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H28 O6'
_chemical_formula_sum            'C29 H28 O6'
_chemical_formula_weight         472.51
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6018(3)
_cell_length_b                   11.4656(4)
_cell_length_c                   11.9967(5)
_cell_angle_alpha                84.338(3)
_cell_angle_beta                 67.766(3)
_cell_angle_gamma                89.322(3)
_cell_volume                     1216.09(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      76.3340
_cell_measurement_theta_min      3.8350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15129
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.684
_diffrn_reflns_theta_min         3.876
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00  69.00   0.50    0.20    --   48.13-143.00-171.00   50
  2  ω     84.00 123.00   0.50    0.40    --  104.75-143.00-171.00   78
  3  ω     34.00  59.00   0.50    0.20    --   48.13-128.00  -1.00   50
  4  ω     47.00  73.00   0.50    0.40    --  104.75-125.00  90.00   52
  5  ω     83.00 111.00   0.50    0.40    --  104.75-125.00  90.00   56
  6  ω     72.00 114.00   0.50    0.40    --  104.75-128.00  -1.00   84
  7  ω     54.00 109.00   0.50    0.40    --  104.75-125.00-150.00  110
  8  ω     36.00  96.00   0.50    0.40    --  104.75 -99.00-150.00  120
  9  ω     38.00 101.00   0.50    0.40    --  104.75 -99.00   0.00  126
 10  ω     63.00 107.00   0.50    0.40    --  104.75 -77.00   0.00   88
 11  ω     35.00 105.00   0.50    0.40    --  104.75 -77.00  90.00  140
 12  ω     39.00  65.00   0.50    0.40    --  104.75 -57.00   0.00   52
 13  ω     38.00  64.00   0.50    0.40    --  104.75 -57.00 -60.00   52
 14  ω     35.00  60.00   0.50    0.40    --  104.75 -57.00-120.00   50
 15  ω     39.00  64.00   0.50    0.40    --  104.75 -57.00-180.00   50
 16  ω    -25.00  26.00   0.50    0.20    --   48.13 -19.00 -90.00  102
 17  ω    -24.00  22.00   0.50    0.20    --   48.13 -19.00   0.00   92
 18  ω     68.00  99.00   0.50    0.20    --   48.13 143.00-116.00   62
 19  ω    102.00 133.00   0.50    0.40    --  104.75 128.00  73.00   62
 20  ω     82.00 133.00   0.50    0.40    --  104.75 125.00 -60.00  102
 21  ω     97.00 124.00   0.50    0.40    --  104.75 143.00-116.00   54
 22  ω     66.00 117.00   0.50    0.20    --   48.13  77.00-120.00  102
 23  ω    106.00 177.00   0.50    0.40    --  104.75  38.00-120.00  142
 24  ω     94.00 176.00   0.50    0.40    --  104.75  38.00-180.00  164
 25  ω     27.00  62.00   0.50    0.20    --   48.13  77.00-120.00   70
 26  ω   -103.00 -64.00   0.50    0.20    --  -48.13 143.00-116.00   78
 27  ω   -125.00 -32.00   0.50    0.40    -- -104.00 143.00-116.00  186
 28  ω    -98.00 -71.00   0.50    0.40    -- -104.00 128.00  73.00   54
 29  ω    -93.00 -39.00   0.50    0.20    --  -48.13 128.00  73.00  108
 30  ω    -25.00  21.00   0.50    0.20    --  -48.13  19.00  90.00   92
 31  ω    -62.00 -32.00   0.50    0.40    -- -104.00  57.00-150.00   60
 32  ω   -152.00 -93.00   0.50    0.40    -- -104.00 -57.00-120.00  118
 33  ω   -174.00 -96.00   0.50    0.40    -- -104.00 -38.00   0.00  156
 34  ω   -148.00 -94.00   0.50    0.40    -- -104.00 -38.00  60.00  108
 35  ω   -168.00-110.00   0.50    0.40    -- -104.00-125.00 150.00  116
 36  ω   -102.00 -74.00   0.50    0.40    -- -104.00-125.00 150.00   56
 37  ω   -115.00 -86.00   0.50    0.20    --  -48.13-128.00  -1.00   58
 38  ω   -147.00 -93.00   0.50    0.40    -- -104.00-128.00  -1.00  108
 39  ω   -118.00 -62.00   0.50    0.20    --  -48.13-143.00-171.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0097471000
_diffrn_orient_matrix_UB_12      -0.1098287000
_diffrn_orient_matrix_UB_13      0.0879351000
_diffrn_orient_matrix_UB_21      0.0201745000
_diffrn_orient_matrix_UB_22      -0.0783404000
_diffrn_orient_matrix_UB_23      -0.1019427000
_diffrn_orient_matrix_UB_31      0.1719459000
_diffrn_orient_matrix_UB_32      0.0067349000
_diffrn_orient_matrix_UB_33      -0.0363683000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4304
_reflns_number_total             4871
_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       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+0.4230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1461
_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:
 C15(H15), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C21(H21), C25(H25), C26(H26)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.35888(13) 0.68078(10) 0.10422(10) 0.0509(3) Uani 1 1 d . . . . .
O2 O 0.20693(15) 0.55705(11) 0.25180(12) 0.0644(4) Uani 1 1 d . . . . .
O3 O 0.17808(14) 0.79320(12) 0.41320(12) 0.0594(3) Uani 1 1 d . . . . .
O4 O 0.3990(2) 0.8792(2) 0.3725(2) 0.1134(8) Uani 1 1 d . . . . .
O5 O 0.19408(14) 0.59383(13) 0.70705(12) 0.0634(4) Uani 1 1 d . . . . .
O6 O 0.03457(13) 0.92447(10) 0.14567(11) 0.0532(3) Uani 1 1 d . . . . .
C1 C 0.54353(19) 0.79690(15) -0.05622(15) 0.0481(4) Uani 1 1 d . . . . .
C2 C 0.6455(2) 0.70880(18) -0.06113(18) 0.0605(5) Uani 1 1 d . . . . .
H2 H 0.615340 0.641230 -0.007419 0.073 Uiso 1 1 calc R U . . .
C3 C 0.7917(2) 0.7208(2) -0.1453(2) 0.0725(6) Uani 1 1 d . . . . .
H3 H 0.859363 0.661406 -0.147933 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8372(2) 0.8205(2) -0.2253(2) 0.0718(6) Uani 1 1 d . . . . .
H4 H 0.936175 0.829125 -0.280580 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7367(2) 0.90723(19) -0.22353(19) 0.0677(5) Uani 1 1 d . . . . .
H5 H 0.767192 0.973800 -0.278664 0.081 Uiso 1 1 calc R U . . .
C6 C 0.5912(2) 0.89573(17) -0.14035(17) 0.0588(4) Uani 1 1 d . . . . .
H6 H 0.523549 0.954547 -0.140105 0.071 Uiso 1 1 calc R U . . .
C7 C 0.38865(19) 0.78577(14) 0.03371(14) 0.0456(4) Uani 1 1 d . . . . .
C8 C 0.28061(19) 0.86504(14) 0.04982(15) 0.0486(4) Uani 1 1 d . . . . .
H8 H 0.301635 0.936981 0.002836 0.058 Uiso 1 1 calc R U . . .
C9 C 0.13423(19) 0.83900(14) 0.13864(15) 0.0457(4) Uani 1 1 d . . . . .
C10 C 0.10166(18) 0.73490(14) 0.21048(14) 0.0443(3) Uani 1 1 d . . . . .
C11 C 0.21806(19) 0.65153(14) 0.19428(15) 0.0473(4) Uani 1 1 d . . . . .
C12 C -0.12632(19) 0.89145(15) 0.20232(16) 0.0502(4) Uani 1 1 d . . . . .
C13 C -0.1671(3) 0.83388(19) 0.10946(19) 0.0655(5) Uani 1 1 d . . . . .
H13A H -0.137942 0.885339 0.035780 0.098 Uiso 1 1 calc R U . . .
H13B H -0.273725 0.818420 0.140309 0.098 Uiso 1 1 calc R U . . .
H13C H -0.115286 0.761509 0.093648 0.098 Uiso 1 1 calc R U . . .
C14 C -0.2052(2) 1.00651(17) 0.2311(2) 0.0644(5) Uani 1 1 d . . . . .
H14A H -0.176827 1.040166 0.289857 0.097 Uiso 1 1 calc R U . . .
H14B H -0.312185 0.992570 0.263075 0.097 Uiso 1 1 calc R U . . .
H14C H -0.176483 1.059589 0.158558 0.097 Uiso 1 1 calc R U . . .
C15 C -0.15718(18) 0.80838(14) 0.31560(15) 0.0471(4) Uani 1 1 d . . . . .
H15 H -0.261250 0.778010 0.345893 0.057 Uiso 1 1 calc R U . . .
C16 C -0.04887(18) 0.70512(14) 0.30741(14) 0.0446(3) Uani 1 1 d . . . . .
H16 H -0.091376 0.630248 0.300222 0.054 Uiso 1 1 calc R U . . .
C17 C -0.06769(17) 0.72154(14) 0.44214(14) 0.0445(4) Uani 1 1 d . . . . .
C18 C -0.1211(2) 0.84761(15) 0.42110(16) 0.0501(4) Uani 1 1 d . . . . .
H18A H -0.208829 0.869589 0.488043 0.060 Uiso 1 1 calc R U . . .
H18B H -0.041762 0.907479 0.396434 0.060 Uiso 1 1 calc R U . . .
C19 C -0.19705(18) 0.64239(16) 0.52934(15) 0.0515(4) Uani 1 1 d . . . . .
H19A H -0.165141 0.562728 0.529605 0.077 Uiso 1 1 calc R U . . .
H19B H -0.280745 0.648137 0.504050 0.077 Uiso 1 1 calc R U . . .
H19C H -0.226842 0.666375 0.609371 0.077 Uiso 1 1 calc R U . . .
C20 C 0.06503(17) 0.71373(14) 0.47933(14) 0.0437(3) Uani 1 1 d . . . . .
C21 C 0.07450(17) 0.64380(14) 0.57249(14) 0.0441(3) Uani 1 1 d . . . . .
H21 H 0.000962 0.586063 0.614055 0.053 Uiso 1 1 calc R U . . .
C22 C 0.19930(18) 0.65970(14) 0.60645(14) 0.0452(4) Uani 1 1 d . . . . .
C23 C 0.30923(18) 0.74214(15) 0.54607(16) 0.0511(4) Uani 1 1 d . . . . .
C24 C 0.3056(2) 0.80887(19) 0.4405(2) 0.0668(5) Uani 1 1 d . . . . .
C25 C 0.4200(2) 0.76727(18) 0.5970(2) 0.0603(5) Uani 1 1 d . . . . .
H25 H 0.488862 0.829598 0.562593 0.072 Uiso 1 1 calc R U . . .
C26 C 0.4214(2) 0.70045(19) 0.69276(19) 0.0623(5) Uani 1 1 d . . . . .
H26 H 0.486090 0.721330 0.729233 0.075 Uiso 1 1 calc R U . . .
C27 C 0.3231(2) 0.59249(18) 0.74507(18) 0.0595(5) Uani 1 1 d . . . . .
C28 C 0.2518(3) 0.5829(3) 0.8819(2) 0.0953(8) Uani 1 1 d . . . . .
H28A H 0.192815 0.650694 0.907045 0.143 Uiso 1 1 calc R U . . .
H28B H 0.329168 0.578367 0.914463 0.143 Uiso 1 1 calc R U . . .
H28C H 0.188107 0.513671 0.911089 0.143 Uiso 1 1 calc R U . . .
C29 C 0.4100(3) 0.4836(2) 0.7010(3) 0.0889(8) Uani 1 1 d . . . . .
H29A H 0.346154 0.415237 0.737218 0.133 Uiso 1 1 calc R U . . .
H29B H 0.496082 0.479233 0.723300 0.133 Uiso 1 1 calc R U . . .
H29C H 0.442648 0.487481 0.614487 0.133 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
O1 C7 1.3676(19) . ?
O1 C11 1.393(2) . ?
O2 C11 1.2085(19) . ?
O3 C20 1.3663(19) . ?
O3 C24 1.400(2) . ?
O4 C24 1.206(2) . ?
O5 C22 1.3435(19) . ?
O5 C27 1.473(2) . ?
O6 C9 1.3477(19) . ?
O6 C12 1.470(2) . ?
C1 C2 1.388(3) . ?
C1 C6 1.396(2) . ?
C1 C7 1.468(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.342(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.419(2) . ?
C9 C10 1.366(2) . ?
C10 C11 1.431(2) . ?
C10 C16 1.490(2) . ?
C12 C13 1.520(3) . ?
C12 C14 1.517(2) . ?
C12 C15 1.513(2) . ?
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 H15 0.9800 . ?
C15 C16 1.552(2) . ?
C15 C18 1.540(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.587(2) . ?
C17 C18 1.557(2) . ?
C17 C19 1.522(2) . ?
C17 C20 1.500(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.341(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.423(2) . ?
C22 C23 1.357(2) . ?
C23 C24 1.426(3) . ?
C23 C25 1.457(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.320(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.497(3) . ?
C27 C28 1.514(3) . ?
C27 C29 1.519(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C11 122.31(13) . . ?
C20 O3 C24 122.63(13) . . ?
C22 O5 C27 120.70(14) . . ?
C9 O6 C12 117.62(12) . . ?
C2 C1 C6 118.33(17) . . ?
C2 C1 C7 120.96(16) . . ?
C6 C1 C7 120.70(16) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.49(19) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.12(19) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.85(19) . . ?
C5 C6 H6 119.6 . . ?
O1 C7 C1 112.91(14) . . ?
C8 C7 O1 120.18(15) . . ?
C8 C7 C1 126.91(15) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.92(15) . . ?
C9 C8 H8 120.0 . . ?
O6 C9 C8 114.70(14) . . ?
O6 C9 C10 124.25(15) . . ?
C10 C9 C8 121.05(15) . . ?
C9 C10 C11 118.76(15) . . ?
C9 C10 C16 123.00(14) . . ?
C11 C10 C16 118.23(13) . . ?
O1 C11 C10 117.76(13) . . ?
O2 C11 O1 115.92(14) . . ?
O2 C11 C10 126.32(16) . . ?
O6 C12 C13 107.15(15) . . ?
O6 C12 C14 104.64(14) . . ?
O6 C12 C15 110.41(12) . . ?
C14 C12 C13 111.86(15) . . ?
C15 C12 C13 110.96(15) . . ?
C15 C12 C14 111.55(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15 109.7 . . ?
C12 C15 C16 117.24(14) . . ?
C12 C15 C18 119.89(14) . . ?
C16 C15 H15 109.7 . . ?
C18 C15 H15 109.7 . . ?
C18 C15 C16 89.12(11) . . ?
C10 C16 C15 110.72(13) . . ?
C10 C16 H16 113.0 . . ?
C10 C16 C17 117.11(13) . . ?
C15 C16 H16 113.0 . . ?
C15 C16 C17 87.38(12) . . ?
C17 C16 H16 113.0 . . ?
C18 C17 C16 87.26(11) . . ?
C19 C17 C16 109.02(13) . . ?
C19 C17 C18 111.46(13) . . ?
C20 C17 C16 120.82(13) . . ?
C20 C17 C18 115.78(14) . . ?
C20 C17 C19 110.55(13) . . ?
C15 C18 C17 88.88(12) . . ?
C15 C18 H18A 113.8 . . ?
C15 C18 H18B 113.8 . . ?
C17 C18 H18A 113.8 . . ?
C17 C18 H18B 113.8 . . ?
H18A C18 H18B 111.1 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 C17 113.21(13) . . ?
C21 C20 O3 120.61(14) . . ?
C21 C20 C17 126.02(14) . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.67(15) . . ?
C22 C21 H21 120.7 . . ?
O5 C22 C21 115.20(14) . . ?
O5 C22 C23 122.83(15) . . ?
C23 C22 C21 121.78(15) . . ?
C22 C23 C24 119.20(16) . . ?
C22 C23 C25 118.94(16) . . ?
C24 C23 C25 121.63(17) . . ?
O3 C24 C23 116.72(16) . . ?
O4 C24 O3 115.82(18) . . ?
O4 C24 C23 127.45(19) . . ?
C23 C25 H25 120.4 . . ?
C26 C25 C23 119.17(18) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 118.6 . . ?
C25 C26 C27 122.78(17) . . ?
C27 C26 H26 118.6 . . ?
O5 C27 C26 111.45(14) . . ?
O5 C27 C28 104.12(17) . . ?
O5 C27 C29 106.44(17) . . ?
C26 C27 C28 112.50(19) . . ?
C26 C27 C29 110.68(18) . . ?
C28 C27 C29 111.3(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
O1 C7 C8 C9 -1.2(2) . . . . ?
O3 C20 C21 C22 4.4(2) . . . . ?
O5 C22 C23 C24 -179.52(18) . . . . ?
O5 C22 C23 C25 -5.0(3) . . . . ?
O6 C9 C10 C11 -179.67(15) . . . . ?
O6 C9 C10 C16 -1.3(3) . . . . ?
O6 C12 C15 C16 -45.9(2) . . . . ?
O6 C12 C15 C18 60.12(19) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C1 C7 C8 C9 177.82(15) . . . . ?
C2 C1 C6 C5 -2.0(3) . . . . ?
C2 C1 C7 O1 -2.5(2) . . . . ?
C2 C1 C7 C8 178.40(17) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 1.3(3) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C6 C1 C2 C3 1.8(3) . . . . ?
C6 C1 C7 O1 176.46(15) . . . . ?
C6 C1 C7 C8 -2.7(3) . . . . ?
C7 O1 C11 O2 -178.68(15) . . . . ?
C7 O1 C11 C10 1.0(2) . . . . ?
C7 C1 C2 C3 -179.24(18) . . . . ?
C7 C1 C6 C5 179.03(17) . . . . ?
C7 C8 C9 O6 -179.19(15) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C8 C9 C10 C16 178.06(15) . . . . ?
C9 O6 C12 C13 -77.82(17) . . . . ?
C9 O6 C12 C14 163.28(14) . . . . ?
C9 O6 C12 C15 43.1(2) . . . . ?
C9 C10 C11 O1 -0.8(2) . . . . ?
C9 C10 C11 O2 178.85(17) . . . . ?
C9 C10 C16 C15 -1.4(2) . . . . ?
C9 C10 C16 C17 -99.38(18) . . . . ?
C10 C16 C17 C18 91.91(15) . . . . ?
C10 C16 C17 C19 -156.31(14) . . . . ?
C10 C16 C17 C20 -26.7(2) . . . . ?
C11 O1 C7 C1 -179.18(13) . . . . ?
C11 O1 C7 C8 0.0(2) . . . . ?
C11 C10 C16 C15 177.01(14) . . . . ?
C11 C10 C16 C17 79.04(19) . . . . ?
C12 O6 C9 C8 159.45(14) . . . . ?
C12 O6 C9 C10 -21.2(2) . . . . ?
C12 C15 C16 C10 25.8(2) . . . . ?
C12 C15 C16 C17 143.84(14) . . . . ?
C12 C15 C18 C17 -141.96(15) . . . . ?
C13 C12 C15 C16 72.76(19) . . . . ?
C13 C12 C15 C18 178.78(15) . . . . ?
C14 C12 C15 C16 -161.80(15) . . . . ?
C14 C12 C15 C18 -55.8(2) . . . . ?
C15 C16 C17 C18 -20.08(12) . . . . ?
C15 C16 C17 C19 91.70(14) . . . . ?
C15 C16 C17 C20 -138.66(15) . . . . ?
C16 C10 C11 O1 -179.33(14) . . . . ?
C16 C10 C11 O2 0.4(3) . . . . ?
C16 C15 C18 C17 -20.68(12) . . . . ?
C16 C17 C18 C15 20.23(12) . . . . ?
C16 C17 C20 O3 58.4(2) . . . . ?
C16 C17 C20 C21 -126.13(18) . . . . ?
C17 C20 C21 C22 -170.70(15) . . . . ?
C18 C15 C16 C10 -97.77(14) . . . . ?
C18 C15 C16 C17 20.29(12) . . . . ?
C18 C17 C20 O3 -44.6(2) . . . . ?
C18 C17 C20 C21 130.79(17) . . . . ?
C19 C17 C18 C15 -89.14(15) . . . . ?
C19 C17 C20 O3 -172.59(14) . . . . ?
C19 C17 C20 C21 2.8(2) . . . . ?
C20 O3 C24 O4 177.7(2) . . . . ?
C20 O3 C24 C23 -3.5(3) . . . . ?
C20 C17 C18 C15 143.36(14) . . . . ?
C20 C21 C22 O5 174.22(15) . . . . ?
C20 C21 C22 C23 -1.0(2) . . . . ?
C21 C22 C23 C24 -4.7(3) . . . . ?
C21 C22 C23 C25 169.89(16) . . . . ?
C22 O5 C27 C26 22.5(2) . . . . ?
C22 O5 C27 C28 144.0(2) . . . . ?
C22 O5 C27 C29 -98.3(2) . . . . ?
C22 C23 C24 O3 6.7(3) . . . . ?
C22 C23 C24 O4 -174.7(3) . . . . ?
C22 C23 C25 C26 7.7(3) . . . . ?
C23 C25 C26 C27 5.8(3) . . . . ?
C24 O3 C20 C17 173.59(17) . . . . ?
C24 O3 C20 C21 -2.1(3) . . . . ?
C24 C23 C25 C26 -177.9(2) . . . . ?
C25 C23 C24 O3 -167.68(18) . . . . ?
C25 C23 C24 O4 10.9(4) . . . . ?
C25 C26 C27 O5 -20.0(3) . . . . ?
C25 C26 C27 C28 -136.5(2) . . . . ?
C25 C26 C27 C29 98.3(2) . . . . ?
C27 O5 C22 C21 173.53(15) . . . . ?
C27 O5 C22 C23 -11.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.988
_oxdiff_exptl_absorpt_empirical_full_min 0.668
