# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2k1px7
_database_code_depnum_ccdc_archive 'CCDC 2355129'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/acs.joc.4c01532 2024
loop_
_audit_author_name
_audit_author_address
'Honghao Sun'
;China Agricultural University
China
;
_audit_update_record             
;
2024-05-11 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C31 H26 O6'
_chemical_formula_sum            'C31 H26 O6'
_chemical_formula_weight         494.52
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.62090(10)
_cell_length_b                   14.4274(2)
_cell_length_c                   20.7278(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.201(2)
_cell_angle_gamma                90
_cell_volume                     2577.50(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14294
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9590
_cell_measurement_theta_min      2.1750
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65421
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.06
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25388
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.146
_diffrn_reflns_theta_min         3.733
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  -9.00   0.50    0.50    --   42.30 -82.00   0.00   52
  2  ω    -41.00  13.00   0.50    0.50    --   42.30 -77.00  90.00  108
  3  ω     27.00  70.00   0.50    0.50    --   42.30 -82.00  90.00   86
  4  ω     25.00  70.00   0.50    0.50    --   42.30 -82.00   0.00   90
  5  ω     21.00  47.00   0.50    0.50    --   42.30 -65.00  30.00   52
  6  ω    -46.00  72.00   0.50    0.50    --   42.30 -54.00-180.00  236
  7  ω     41.00  66.00   0.50    0.50    --   42.30 -82.00-150.00   50
  8  ω     36.00  68.00   0.50    0.50    --   42.30 -82.00 150.00   64
  9  ω     33.00  59.00   0.50    0.50    --   42.30 -77.00  90.00   52
 10  ω    -46.00  23.00   0.50    0.50    --   42.30 -77.00 -90.00  138
 11  ω     21.00 132.00   0.50    0.50    --   42.30  82.00  90.00  222
 12  ω     28.00  53.00   0.50    0.50    --   42.30 -82.00  60.00   50
 13  ω    -26.00   0.00   0.50    0.50    --   42.30 -65.00  30.00   52
 14  ω    -37.00  16.00   0.50    0.50    --   42.30 -82.00  60.00  106
 15  ω     34.00  66.00   0.50    0.50    --   42.30 -77.00 -90.00   64
 16  ω     43.00  68.00   0.50    0.50    --   42.30 -82.00 -90.00   50
 17  ω     21.00  53.00   0.50    0.50    --   42.30  65.00  30.00   64
 18  ω    -44.00   7.00   0.50    0.50    --   42.30 -82.00-150.00  102
 19  ω    -47.00   8.00   0.50    0.50    --   42.30 -82.00 150.00  110
 20  ω     40.00  80.00   0.50    0.50    --   42.30  82.00 -30.00   80
 21  ω     59.00 113.00   0.50    0.50    --   93.40 -82.00  30.00  108
 22  ω      5.00 110.00   0.50    0.50    --   93.40 -59.00-180.00  210
 23  ω      4.00 182.00   0.50    0.50    --   93.40   0.00 -90.00  356
 24  ω     64.00  90.00   0.50    0.50    --   93.40 -82.00-120.00   52
 25  ω     40.00 128.00   0.50    0.50    --   93.40 -33.00   0.00  176
 26  ω     18.00 121.00   0.50    0.50    --   93.40 -82.00-180.00  206
 27  ω     16.00 127.00   0.50    0.50    --   93.40 -33.00-150.00  222
 28  ω     65.00  91.00   0.50    0.50    --   93.40 -82.00  90.00   52
 29  ω     88.00 113.00   0.50    0.50    --   93.40 -59.00   0.00   50
 30  ω     18.00  98.00   0.50    0.50    --   93.40 -82.00 150.00  160
 31  ω      5.00  56.00   0.50    0.50    --   93.40 -59.00   0.00  102
 32  ω      5.00  31.00   0.50    0.50    --   93.40 -33.00   0.00   52
 33  ω     28.00 121.00   0.50    0.50    --   93.40 -82.00 -30.00  186
 34  ω     67.00 106.00   0.50    0.50    --   93.40 -82.00-150.00   78
 35  ω     69.00  94.00   0.50    0.50    --   93.40 -82.00 -90.00   50
 36  ω     39.00  94.00   0.50    0.50    --   93.40 -82.00 -60.00  110
 37  ω     12.00  92.00   0.50    0.50    --   93.40 -82.00  60.00  160
 38  ω     84.00 125.00   0.50    0.50    --   93.40  59.00  60.00   82
 39  ω    133.00 158.00   0.50    0.50    --   93.40  59.00  60.00   50
 40  ω    143.00 168.00   0.50    0.50    --   93.40  50.00 -60.00   50
 41  ω    101.00 127.00   0.50    0.50    --   93.40  50.00 -60.00   52
 42  ω     11.00  90.00   0.50    0.50    --   93.40 -82.00 120.00  158
 43  ω      8.00  70.00   0.50    0.50    --   93.40 -33.00-180.00  124
 44  ω     86.00 112.00   0.50    0.50    --   93.40 -82.00   0.00   52
 45  ω     18.00  63.00   0.50    0.50    --   93.40 -82.00   0.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0664718000
_diffrn_orient_matrix_UB_12      -0.0824778000
_diffrn_orient_matrix_UB_13      0.0376841000
_diffrn_orient_matrix_UB_21      -0.0718237000
_diffrn_orient_matrix_UB_22      0.0676733000
_diffrn_orient_matrix_UB_23      0.0484652000
_diffrn_orient_matrix_UB_31      -0.1496503000
_diffrn_orient_matrix_UB_32      0.0041704000
_diffrn_orient_matrix_UB_33      -0.0418864000
_diffrn_oxdiff_digest_frames     
;
01fa35ad3f076ad3b14c7ef03003436d14000307995
;
_diffrn_oxdiff_digest_hkl        
;
0161d1e73bc882892ed61843a24e4330ad03b0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed 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                4058
_reflns_number_total             4596
_reflns_odcompleteness_completeness 97.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.0038(3)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4596
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.059
_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)+(0.0593P)²+0.3654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1095
_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:
 C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.d X=CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.e Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.84498(11) 0.19895(7) 0.46683(6) 0.0600(3) Uani 1 1 d . . . . .
O2 O 0.46014(11) 0.42542(7) 0.42340(5) 0.0579(3) Uani 1 1 d . . . . .
O3 O 0.65586(14) 0.00403(8) 0.39299(5) 0.0710(3) Uani 1 1 d . . . . .
O4 O 0.48754(14) 0.04002(7) 0.31320(5) 0.0644(3) Uani 1 1 d . . . . .
O5 O 0.21737(11) 0.17029(7) 0.36288(5) 0.0597(3) Uani 1 1 d . . . . .
O6 O 0.24962(11) 0.04058(6) 0.42094(5) 0.0532(3) Uani 1 1 d . . . . .
C1 C 0.59481(13) 0.25366(8) 0.56477(6) 0.0393(3) Uani 1 1 d . . . . .
C2 C 0.60783(15) 0.34486(9) 0.58583(6) 0.0463(3) Uani 1 1 d . . . . .
H2 H 0.571828 0.392576 0.559321 0.056 Uiso 1 1 calc R . . . .
C3 C 0.67340(16) 0.36585(10) 0.64551(7) 0.0539(4) Uani 1 1 d . . . . .
H3 H 0.680750 0.427307 0.658762 0.065 Uiso 1 1 calc R . . . .
C4 C 0.72769(18) 0.29652(12) 0.68532(8) 0.0620(4) Uani 1 1 d . . . . .
H4 H 0.771670 0.310434 0.725518 0.074 Uiso 1 1 calc R . . . .
C5 C 0.7159(2) 0.20613(12) 0.66473(8) 0.0672(4) Uani 1 1 d . . . . .
H5 H 0.753324 0.158756 0.691209 0.081 Uiso 1 1 calc R . . . .
C6 C 0.64948(17) 0.18448(10) 0.60536(7) 0.0535(3) Uani 1 1 d . . . . .
H6 H 0.641490 0.122823 0.592622 0.064 Uiso 1 1 calc R . . . .
C7 C 0.51338(13) 0.23278(8) 0.50007(6) 0.0369(3) Uani 1 1 d . . . . .
C8 C 0.34563(14) 0.26544(9) 0.50604(6) 0.0419(3) Uani 1 1 d . . . . .
H8 H 0.320895 0.323858 0.489891 0.050 Uiso 1 1 calc R . . . .
C9 C 0.23441(16) 0.21786(10) 0.53199(7) 0.0516(3) Uani 1 1 d . . . . .
H9A H 0.254514 0.159140 0.548682 0.062 Uiso 1 1 calc R . . . .
H9B H 0.135021 0.242649 0.533793 0.062 Uiso 1 1 calc R . . . .
C10 C 0.59821(13) 0.27896(8) 0.44218(6) 0.0383(3) Uani 1 1 d . . . . .
C11 C 0.58121(14) 0.38409(8) 0.43043(6) 0.0417(3) Uani 1 1 d . . . . .
C12 C 0.73740(15) 0.42471(9) 0.42430(6) 0.0445(3) Uani 1 1 d . . . . .
C13 C 0.77953(18) 0.51548(10) 0.40932(8) 0.0568(4) Uani 1 1 d . . . . .
H13 H 0.705087 0.561303 0.402539 0.068 Uiso 1 1 calc R . . . .
C14 C 0.9350(2) 0.53461(12) 0.40496(9) 0.0681(4) Uani 1 1 d . . . . .
H14 H 0.966291 0.594841 0.395914 0.082 Uiso 1 1 calc R . . . .
C15 C 1.04665(19) 0.46614(13) 0.41374(9) 0.0684(5) Uani 1 1 d . . . . .
H15 H 1.151002 0.481369 0.410429 0.082 Uiso 1 1 calc R . . . .
C16 C 1.00574(16) 0.37634(12) 0.42722(8) 0.0590(4) Uani 1 1 d . . . . .
H16 H 1.080395 0.330189 0.432032 0.071 Uiso 1 1 calc R . . . .
C17 C 0.84895(14) 0.35682(9) 0.43341(6) 0.0453(3) Uani 1 1 d . . . . .
C18 C 0.77593(14) 0.26766(9) 0.44937(6) 0.0433(3) Uani 1 1 d . . . . .
C19 C 0.52677(14) 0.22837(8) 0.38190(6) 0.0398(3) Uani 1 1 d . . . . .
H19 H 0.430530 0.261775 0.371408 0.048 Uiso 1 1 calc R . . . .
C20 C 0.62199(16) 0.23294(9) 0.32132(6) 0.0458(3) Uani 1 1 d . . . . .
C21 C 0.76388(18) 0.18830(12) 0.31475(8) 0.0625(4) Uani 1 1 d . . . . .
H21 H 0.805475 0.154734 0.349291 0.075 Uiso 1 1 calc R . . . .
C22 C 0.8438(2) 0.19293(15) 0.25799(9) 0.0765(5) Uani 1 1 d . . . . .
H22 H 0.938698 0.162786 0.254783 0.092 Uiso 1 1 calc R . . . .
C23 C 0.7854(2) 0.24113(15) 0.20659(9) 0.0805(6) Uani 1 1 d . . . . .
H23 H 0.838768 0.242973 0.168080 0.097 Uiso 1 1 calc R . . . .
C24 C 0.6479(3) 0.28669(15) 0.21213(8) 0.0830(6) Uani 1 1 d . . . . .
H24 H 0.608177 0.320531 0.177362 0.100 Uiso 1 1 calc R . . . .
C25 C 0.56625(19) 0.28309(12) 0.26935(7) 0.0603(4) Uani 1 1 d . . . . .
H25 H 0.472939 0.314956 0.272464 0.072 Uiso 1 1 calc R . . . .
C26 C 0.47416(14) 0.13071(8) 0.40696(6) 0.0397(3) Uani 1 1 d . . . . .
C27 C 0.51729(14) 0.13031(8) 0.47926(6) 0.0395(3) Uani 1 1 d . . . . .
H27A H 0.619951 0.104302 0.486487 0.047 Uiso 1 1 calc R . . . .
H27B H 0.443120 0.094202 0.503253 0.047 Uiso 1 1 calc R . . . .
C28 C 0.55195(17) 0.05049(9) 0.37187(7) 0.0501(3) Uani 1 1 d . . . . .
C29 C 0.5589(3) -0.02723(15) 0.27142(10) 0.0996(7) Uani 1 1 d . . . . .
H29A H 0.494492 -0.036127 0.233569 0.149 Uiso 1 1 calc GR . . . .
H29B H 0.570472 -0.085054 0.293916 0.149 Uiso 1 1 calc GR . . . .
H29C H 0.658972 -0.005137 0.259027 0.149 Uiso 1 1 calc GR . . . .
C30 C 0.29907(15) 0.11892(9) 0.39378(6) 0.0441(3) Uani 1 1 d . . . . .
C31 C 0.08620(19) 0.01977(13) 0.41202(10) 0.0744(5) Uani 1 1 d . . . . .
H31A H 0.061573 0.015257 0.366745 0.112 Uiso 1 1 calc GR . . . .
H31B H 0.025605 0.068279 0.430731 0.112 Uiso 1 1 calc GR . . . .
H31C H 0.063108 -0.038020 0.432671 0.112 Uiso 1 1 calc GR . . . .


_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 C18 1.2079(15) . ?
O2 C11 1.2082(14) . ?
O3 C28 1.1947(17) . ?
O4 C28 1.3347(18) . ?
O4 C29 1.446(2) . ?
O5 C30 1.1985(16) . ?
O6 C30 1.3364(16) . ?
O6 C31 1.4485(18) . ?
C1 C2 1.3901(18) . ?
C1 C6 1.3819(18) . ?
C1 C7 1.5305(17) . ?
C2 H2 0.9300 . ?
C2 C3 1.3830(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.5284(16) . ?
C7 C10 1.5671(16) . ?
C7 C27 1.5406(16) . ?
C8 H8 0.9300 . ?
C8 C9 1.3044(19) . ?
C9 H9A 0.9300 . ?
C9 H9B 0.9300 . ?
C10 C11 1.5427(16) . ?
C10 C18 1.5449(16) . ?
C10 C19 1.5623(17) . ?
C11 C12 1.4763(17) . ?
C12 C13 1.3958(19) . ?
C12 C17 1.3829(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.3893(18) . ?
C17 C18 1.4728(18) . ?
C19 H19 0.9800 . ?
C19 C20 1.5159(18) . ?
C19 C26 1.5717(16) . ?
C20 C21 1.392(2) . ?
C20 C25 1.3759(19) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.360(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.5367(16) . ?
C26 C28 1.5293(18) . ?
C26 C30 1.5378(18) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C28 O4 C29 116.59(15) . . ?
C30 O6 C31 116.07(12) . . ?
C2 C1 C7 119.60(11) . . ?
C6 C1 C2 117.92(12) . . ?
C6 C1 C7 122.39(11) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.13(12) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.40(14) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.84(14) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.14(14) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 120.56(14) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C1 C7 C10 111.99(9) . . ?
C1 C7 C27 114.95(9) . . ?
C8 C7 C1 106.61(9) . . ?
C8 C7 C10 112.86(9) . . ?
C8 C7 C27 110.17(10) . . ?
C27 C7 C10 100.38(9) . . ?
C7 C8 H8 117.4 . . ?
C9 C8 C7 125.17(12) . . ?
C9 C8 H8 117.4 . . ?
C8 C9 H9A 120.0 . . ?
C8 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C11 C10 C7 119.64(10) . . ?
C11 C10 C18 102.11(9) . . ?
C11 C10 C19 107.37(9) . . ?
C18 C10 C7 111.04(9) . . ?
C18 C10 C19 113.67(10) . . ?
C19 C10 C7 103.37(9) . . ?
O2 C11 C10 125.68(11) . . ?
O2 C11 C12 125.51(11) . . ?
C12 C11 C10 108.67(10) . . ?
C13 C12 C11 129.32(12) . . ?
C17 C12 C11 109.88(11) . . ?
C17 C12 C13 120.76(12) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 C12 117.52(14) . . ?
C14 C13 H13 121.2 . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.54(15) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.19(14) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 121.2 . . ?
C15 C16 C17 117.69(15) . . ?
C17 C16 H16 121.2 . . ?
C12 C17 C16 121.26(13) . . ?
C12 C17 C18 110.49(11) . . ?
C16 C17 C18 128.25(12) . . ?
O1 C18 C10 126.66(12) . . ?
O1 C18 C17 125.02(11) . . ?
C17 C18 C10 108.29(10) . . ?
C10 C19 H19 105.4 . . ?
C10 C19 C26 105.44(9) . . ?
C20 C19 C10 115.52(10) . . ?
C20 C19 H19 105.4 . . ?
C20 C19 C26 118.54(10) . . ?
C26 C19 H19 105.4 . . ?
C21 C20 C19 123.59(12) . . ?
C25 C20 C19 119.02(12) . . ?
C25 C20 C21 117.38(13) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.17(16) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.68(18) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.28(16) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.66(17) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 C24 120.79(16) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C27 C26 C19 105.07(9) . . ?
C27 C26 C30 112.92(10) . . ?
C28 C26 C19 112.88(10) . . ?
C28 C26 C27 111.19(10) . . ?
C28 C26 C30 105.68(10) . . ?
C30 C26 C19 109.24(10) . . ?
C7 C27 H27A 110.7 . . ?
C7 C27 H27B 110.7 . . ?
C26 C27 C7 105.26(9) . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
O3 C28 O4 124.39(13) . . ?
O3 C28 C26 125.68(13) . . ?
O4 C28 C26 109.92(11) . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5 C30 O6 123.98(12) . . ?
O5 C30 C26 126.16(12) . . ?
O6 C30 C26 109.84(10) . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
O2 C11 C12 C13 -0.5(2) . . . . ?
O2 C11 C12 C17 -178.05(13) . . . . ?
C1 C2 C3 C4 0.2(2) . . . . ?
C1 C7 C8 C9 -83.05(16) . . . . ?
C1 C7 C10 C11 -75.62(13) . . . . ?
C1 C7 C10 C18 42.89(13) . . . . ?
C1 C7 C10 C19 165.14(9) . . . . ?
C1 C7 C27 C26 -163.81(9) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
C2 C1 C7 C8 -62.24(14) . . . . ?
C2 C1 C7 C10 61.65(14) . . . . ?
C2 C1 C7 C27 175.37(11) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 0.8(3) . . . . ?
C6 C1 C2 C3 0.00(19) . . . . ?
C6 C1 C7 C8 114.18(13) . . . . ?
C6 C1 C7 C10 -121.93(13) . . . . ?
C6 C1 C7 C27 -8.21(17) . . . . ?
C7 C1 C2 C3 176.58(11) . . . . ?
C7 C1 C6 C5 -176.98(14) . . . . ?
C7 C10 C11 O2 -55.28(18) . . . . ?
C7 C10 C11 C12 128.93(11) . . . . ?
C7 C10 C18 O1 41.85(18) . . . . ?
C7 C10 C18 C17 -136.16(11) . . . . ?
C7 C10 C19 C20 -159.56(10) . . . . ?
C7 C10 C19 C26 -26.63(11) . . . . ?
C8 C7 C10 C11 44.69(15) . . . . ?
C8 C7 C10 C18 163.21(10) . . . . ?
C8 C7 C10 C19 -74.54(12) . . . . ?
C8 C7 C27 C26 75.74(12) . . . . ?
C10 C7 C8 C9 153.59(13) . . . . ?
C10 C7 C27 C26 -43.47(11) . . . . ?
C10 C11 C12 C13 175.34(14) . . . . ?
C10 C11 C12 C17 -2.25(14) . . . . ?
C10 C19 C20 C21 68.43(17) . . . . ?
C10 C19 C20 C25 -112.09(14) . . . . ?
C10 C19 C26 C27 0.06(11) . . . . ?
C10 C19 C26 C28 -121.27(11) . . . . ?
C10 C19 C26 C30 121.47(10) . . . . ?
C11 C10 C18 O1 170.49(14) . . . . ?
C11 C10 C18 C17 -7.52(13) . . . . ?
C11 C10 C19 C20 73.06(12) . . . . ?
C11 C10 C19 C26 -154.01(9) . . . . ?
C11 C12 C13 C14 -178.27(14) . . . . ?
C11 C12 C17 C16 177.06(13) . . . . ?
C11 C12 C17 C18 -2.82(15) . . . . ?
C12 C13 C14 C15 1.3(3) . . . . ?
C12 C17 C18 O1 -171.29(13) . . . . ?
C12 C17 C18 C10 6.76(15) . . . . ?
C13 C12 C17 C16 -0.8(2) . . . . ?
C13 C12 C17 C18 179.35(13) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 -1.6(3) . . . . ?
C15 C16 C17 C12 2.0(2) . . . . ?
C15 C16 C17 C18 -178.13(14) . . . . ?
C16 C17 C18 O1 8.9(2) . . . . ?
C16 C17 C18 C10 -173.10(13) . . . . ?
C17 C12 C13 C14 -0.9(2) . . . . ?
C18 C10 C11 O2 -178.28(13) . . . . ?
C18 C10 C11 C12 5.94(13) . . . . ?
C18 C10 C19 C20 -39.09(14) . . . . ?
C18 C10 C19 C26 93.84(11) . . . . ?
C19 C10 C11 O2 61.90(16) . . . . ?
C19 C10 C11 C12 -113.88(11) . . . . ?
C19 C10 C18 O1 -74.20(17) . . . . ?
C19 C10 C18 C17 107.79(12) . . . . ?
C19 C20 C21 C22 178.39(15) . . . . ?
C19 C20 C25 C24 -178.03(15) . . . . ?
C19 C26 C27 C7 27.28(11) . . . . ?
C19 C26 C28 O3 103.76(16) . . . . ?
C19 C26 C28 O4 -75.65(14) . . . . ?
C19 C26 C30 O5 7.97(18) . . . . ?
C19 C26 C30 O6 -173.41(10) . . . . ?
C20 C19 C26 C27 131.28(11) . . . . ?
C20 C19 C26 C28 9.95(15) . . . . ?
C20 C19 C26 C30 -107.31(12) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C20 C25 C24 1.5(2) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C23 C24 C25 C20 -0.5(3) . . . . ?
C25 C20 C21 C22 -1.1(2) . . . . ?
C26 C19 C20 C21 -58.11(18) . . . . ?
C26 C19 C20 C25 121.36(14) . . . . ?
C27 C7 C8 C9 42.29(17) . . . . ?
C27 C7 C10 C11 161.93(10) . . . . ?
C27 C7 C10 C18 -79.55(11) . . . . ?
C27 C7 C10 C19 42.69(10) . . . . ?
C27 C26 C28 O3 -14.04(19) . . . . ?
C27 C26 C28 O4 166.55(11) . . . . ?
C27 C26 C30 O5 124.49(14) . . . . ?
C27 C26 C30 O6 -56.88(13) . . . . ?
C28 C26 C27 C7 149.71(10) . . . . ?
C28 C26 C30 O5 -113.75(14) . . . . ?
C28 C26 C30 O6 64.88(13) . . . . ?
C29 O4 C28 O3 -5.4(2) . . . . ?
C29 O4 C28 C26 174.01(14) . . . . ?
C30 C26 C27 C7 -91.69(12) . . . . ?
C30 C26 C28 O3 -136.91(15) . . . . ?
C30 C26 C28 O4 43.68(14) . . . . ?
C31 O6 C30 O5 -0.8(2) . . . . ?
C31 O6 C30 C26 -179.50(12) . . . . ?

_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 1.735
_oxdiff_exptl_absorpt_empirical_full_min 0.628
