# Electronic Supplementary Material (ESI) for ChemComm.
# 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_tx9503
_database_code_depnum_ccdc_archive 'CCDC 2212005'
loop_
_audit_author_name
_audit_author_address
'qiao yu zhang'
;Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2022-10-10 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2021-10-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H34 O8, 2(C2 H6 O)'
_chemical_formula_sum            'C58 H46 O10'
_chemical_formula_weight         902.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   7.6531(5)
_cell_length_b                   20.7577(10)
_cell_length_c                   37.5707(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.335(4)
_cell_angle_gamma                90
_cell_volume                     5963.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4879
_cell_measurement_temperature    170.00(12)
_cell_measurement_theta_max      72.9030
_cell_measurement_theta_min      2.3320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            19274
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.987
_diffrn_reflns_theta_min         2.354
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(12)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  10.00   0.50    2.00    --   47.45 -35.00  32.00   50
  2  ω     32.00  73.00   0.50    7.00    --  103.25 -61.00  90.00   82
  3  ω     32.00  64.00   0.50    7.00    --  103.25 -61.00  30.00   64
  4  ω     91.00 129.00   0.50    7.00    --  103.25  15.00 120.00   76
  5  ω    137.00 169.00   0.50    7.00    --  103.25 125.00  90.00   64
  6  ω     80.00 122.00   0.50    7.00    --  103.25 125.00  90.00   84
  7  ω     54.00  79.00   0.50    2.00    --   47.45  35.00-170.00   50
  8  ω     92.00 169.00   0.50    7.00    --  103.25  35.00-170.00  154
  9  ω     44.00  69.00   0.50    7.00    --  103.25 -61.00-150.00   50
 10  ω    -29.00  17.00   0.50    2.00    --  -47.45  35.00-170.00   92
 11  ω    -23.00  27.00   0.50    2.00    --  -47.45  19.00 -30.00  100
 12  ω    -55.00 -29.00   0.50    7.00    --  -99.00  61.00 -90.00   52
 13  ω    -60.00 -26.00   0.50    7.00    --  -99.00  61.00 -30.00   68
 14  ω    -62.00 -31.00   0.50    7.00    --  -99.00  61.00  30.00   62
 15  ω    -62.00 -27.00   0.50    7.00    --  -99.00  61.00  60.00   70
 16  ω    -67.00 -41.00   0.50    7.00    --  -99.00  61.00   0.00   52
 17  ω    -61.00 -28.00   0.50    7.00    --  -99.00  61.00 -60.00   66
 18  ω    -64.00 -26.00   0.50    7.00    --  -99.00  61.00-180.00   76
 19  ω   -108.00 -68.00   0.50    7.00    --  -99.00 125.00 -90.00   80
 20  ω   -124.00 -88.00   0.50    7.00    --  -99.00 -15.00 -60.00   72
 21  ω    -99.00 -43.00   0.50    2.00    --  -47.45 -35.00  32.00  112
 22  ω   -118.00 -80.00   0.50    2.00    --  -47.45-125.00  90.00   76
 23  ω   -120.00 -76.00   0.50    2.00    --  -47.45-125.00 120.00   88
 24  ω   -124.00 -93.00   0.50    7.00    --  -99.00-125.00 150.00   62
 25  ω   -127.00 -88.00   0.50    7.00    --  -99.00 -35.00  32.00   78
 26  ω   -168.00-133.00   0.50    7.00    --  -99.00 -15.00 -60.00   70
 27  ω   -164.00-135.00   0.50    7.00    --  -99.00-125.00 150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1575718000
_diffrn_orient_matrix_UB_12      -0.0111730000
_diffrn_orient_matrix_UB_13      -0.0260788000
_diffrn_orient_matrix_UB_21      0.1015780000
_diffrn_orient_matrix_UB_22      0.0308830000
_diffrn_orient_matrix_UB_23      -0.0301849000
_diffrn_orient_matrix_UB_31      0.0738265000
_diffrn_orient_matrix_UB_32      -0.0665565000
_diffrn_orient_matrix_UB_33      -0.0096128000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3867
_reflns_number_total             5846
_reflns_odcompleteness_completeness 99.25
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.009
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1253
_refine_ls_restrained_S_all      1.424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3384
_refine_ls_wR_factor_ref         0.3691
_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, All O(H) groups
2. Restrained distances
 C32-C29
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C32 \\sim C29 \\sim O28: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C13(H13), C15(H15),
 C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
4.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4), O28(H28)
;
_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 0.0932(5) 0.54221(15) 0.53500(7) 0.0739(9) Uani 1 1 d . . . . .
H1 H 0.042424 0.542781 0.515356 0.111 Uiso 1 1 calc R U . . .
O2 O 0.0667(5) 0.43652(16) 0.52640(7) 0.0785(10) Uani 1 1 d . . . . .
O3 O 0.4879(5) 0.72500(15) 0.85186(8) 0.0727(9) Uani 1 1 d . . . . .
O4 O 0.3926(7) 0.64756(17) 0.88712(8) 0.1023(15) Uani 1 1 d . . . . .
H4 H 0.409986 0.674820 0.902658 0.153 Uiso 1 1 calc R U . . .
C1 C 0.1970(5) 0.47283(18) 0.58089(8) 0.0499(9) Uani 1 1 d . . . . .
C2 C 0.2348(6) 0.52337(19) 0.60373(9) 0.0592(10) Uani 1 1 d . . . . .
H2 H 0.212058 0.565443 0.596409 0.071 Uiso 1 1 calc R U . . .
C3 C 0.3067(6) 0.51163(18) 0.63763(9) 0.0560(10) Uani 1 1 d . . . . .
H3 H 0.332425 0.546204 0.652685 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3408(5) 0.44981(16) 0.64947(8) 0.0450(8) Uani 1 1 d . . . . .
C5 C 0.3095(6) 0.39963(18) 0.62533(9) 0.0549(9) Uani 1 1 d . . . . .
H5 H 0.336741 0.357639 0.632174 0.066 Uiso 1 1 calc R U . . .
C6 C 0.2393(6) 0.41090(19) 0.59168(9) 0.0585(10) Uani 1 1 d . . . . .
H6 H 0.220118 0.376649 0.576049 0.070 Uiso 1 1 calc R U . . .
C7 C 0.1138(5) 0.48472(19) 0.54508(9) 0.0538(9) Uani 1 1 d . . . . .
C8 C 0.4135(5) 0.43778(15) 0.68636(8) 0.0433(8) Uani 1 1 d . . . . .
C9 C 0.4086(5) 0.48507(15) 0.71251(8) 0.0434(8) Uani 1 1 d . . . . .
H9 H 0.358618 0.524796 0.706878 0.052 Uiso 1 1 calc R U . . .
C10 C 0.4776(5) 0.47425(15) 0.74730(8) 0.0429(8) Uani 1 1 d . . . . .
C11 C 0.5535(5) 0.41515(15) 0.75507(8) 0.0437(8) Uani 1 1 d . . . . .
H11 H 0.600651 0.407599 0.777899 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5610(5) 0.36668(14) 0.72954(8) 0.0428(8) Uani 1 1 d . . . . .
C13 C 0.4884(5) 0.37830(15) 0.69543(8) 0.0445(8) Uani 1 1 d . . . . .
H13 H 0.489951 0.345796 0.678413 0.053 Uiso 1 1 calc R U . . .
C14 C 0.4691(5) 0.52488(16) 0.77513(8) 0.0450(8) Uani 1 1 d . . . . .
C15 C 0.5140(5) 0.58854(16) 0.76854(8) 0.0464(8) Uani 1 1 d . . . . .
H15 H 0.550951 0.600096 0.746147 0.056 Uiso 1 1 calc R U . . .
C16 C 0.5046(5) 0.63502(17) 0.79487(9) 0.0501(8) Uani 1 1 d . . . . .
H16 H 0.533567 0.677491 0.789890 0.060 Uiso 1 1 calc R U . . .
C17 C 0.4520(6) 0.61853(18) 0.82873(9) 0.0538(9) Uani 1 1 d . . . . .
C18 C 0.4067(6) 0.55477(18) 0.83522(9) 0.0600(10) Uani 1 1 d . . . . .
H18 H 0.369413 0.543181 0.857589 0.072 Uiso 1 1 calc R U . . .
C19 C 0.4162(6) 0.50861(18) 0.80907(9) 0.0536(9) Uani 1 1 d . . . . .
H19 H 0.387142 0.466158 0.814074 0.064 Uiso 1 1 calc R U . . .
C20 C 0.4472(7) 0.6697(2) 0.85632(11) 0.0670(11) Uani 1 1 d . . . . .
C21 C 0.6538(5) 0.30534(15) 0.73885(8) 0.0428(8) Uani 1 1 d . . . . .
C22 C 0.8035(5) 0.28757(15) 0.72100(8) 0.0429(8) Uani 1 1 d . . . . .
C23 C 0.8665(5) 0.32358(17) 0.69172(9) 0.0516(9) Uani 1 1 d . . . . .
H23 H 0.802690 0.359036 0.683428 0.062 Uiso 1 1 calc R U . . .
C24 C 1.0151(6) 0.30793(19) 0.67573(10) 0.0624(11) Uani 1 1 d . . . . .
H24 H 1.051189 0.332203 0.656555 0.075 Uiso 1 1 calc R U . . .
C25 C 1.1169(6) 0.2546(2) 0.68799(11) 0.0629(10) Uani 1 1 d . . . . .
H25 H 1.220770 0.244574 0.677210 0.076 Uiso 1 1 calc R U . . .
C26 C 1.0630(5) 0.21849(18) 0.71525(10) 0.0515(9) Uani 1 1 d . . . . .
H26 H 1.130883 0.183740 0.723107 0.062 Uiso 1 1 calc R U . . .
C27 C 0.9030(5) 0.23240(15) 0.73247(8) 0.0450(8) Uani 1 1 d . . . . .
O28 O 0.6027(12) 0.2274(3) 0.55885(14) 0.163(3) Uani 1 1 d . U . . .
H28 H 0.686581 0.204113 0.563869 0.245 Uiso 1 1 calc R U . . .
C29 C 0.656(2) 0.2933(4) 0.5609(4) 0.187(5) Uani 1 1 d D U . . .
H29A H 0.581809 0.316828 0.576707 0.225 Uiso 1 1 calc R U . . .
H29B H 0.646126 0.312972 0.537514 0.225 Uiso 1 1 calc R U . . .
C32 C 0.845(2) 0.2953(8) 0.5751(6) 0.273(9) Uani 1 1 d D U . . .
H32A H 0.905107 0.330340 0.564163 0.410 Uiso 1 1 calc R U . . .
H32B H 0.902206 0.255501 0.569709 0.410 Uiso 1 1 calc R U . . .
H32C H 0.848186 0.301502 0.600474 0.410 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 H1 0.8200 . ?
O1 C7 1.260(5) . ?
O2 C7 1.266(5) . ?
O3 C20 1.202(5) . ?
O4 H4 0.8200 . ?
O4 C20 1.329(6) . ?
C1 C2 1.378(5) . ?
C1 C6 1.382(5) . ?
C1 C7 1.486(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 C5 1.396(5) . ?
C4 C8 1.493(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.390(4) . ?
C8 C13 1.398(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.408(4) . ?
C10 C11 1.383(5) . ?
C10 C14 1.486(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(4) . ?
C12 C13 1.397(4) . ?
C12 C21 1.493(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(5) . ?
C14 C19 1.395(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(5) . ?
C17 C18 1.392(5) . ?
C17 C20 1.486(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(5) . ?
C19 H19 0.9300 . ?
C21 C22 1.400(5) . ?
C21 C27 1.415(5) 7_656 ?
C22 C23 1.430(5) . ?
C22 C27 1.432(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.348(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.420(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.347(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.438(6) . ?
O28 H28 0.8200 . ?
O28 C29 1.427(11) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C32 1.525(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 H1 109.5 . . ?
C20 O4 H4 109.5 . . ?
C2 C1 C6 119.0(3) . . ?
C2 C1 C7 120.6(3) . . ?
C6 C1 C7 120.4(3) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C8 120.9(3) . . ?
C5 C4 C8 121.7(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
O1 C7 O2 123.5(3) . . ?
O1 C7 C1 118.3(3) . . ?
O2 C7 C1 118.2(3) . . ?
C9 C8 C4 121.2(3) . . ?
C9 C8 C13 118.3(3) . . ?
C13 C8 C4 120.5(3) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.6(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C14 121.0(3) . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 C14 120.6(3) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(3) . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 C21 119.2(3) . . ?
C13 C12 C21 122.0(3) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C10 121.9(3) . . ?
C15 C14 C19 118.4(3) . . ?
C19 C14 C10 119.7(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C20 118.5(4) . . ?
C18 C17 C16 118.5(3) . . ?
C18 C17 C20 123.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H18 119.5 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
O3 C20 O4 123.0(4) . . ?
O3 C20 C17 124.8(4) . . ?
O4 C20 C17 112.2(4) . . ?
C22 C21 C12 120.2(3) . . ?
C22 C21 C27 120.1(3) . 7_656 ?
C27 C21 C12 119.5(3) 7_656 . ?
C21 C22 C23 122.6(3) . . ?
C21 C22 C27 120.1(3) . . ?
C23 C22 C27 117.2(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23 118.8 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(3) . . ?
C27 C26 H26 119.2 . . ?
C21 C27 C22 119.7(3) 7_656 . ?
C21 C27 C26 121.7(3) 7_656 . ?
C22 C27 C26 118.5(3) . . ?
C29 O28 H28 109.5 . . ?
O28 C29 H29A 110.1 . . ?
O28 C29 H29B 110.1 . . ?
O28 C29 C32 108.2(11) . . ?
H29A C29 H29B 108.4 . . ?
C32 C29 H29A 110.1 . . ?
C32 C29 H29B 110.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C1 C6 C5 3.4(7) . . . . ?
C2 C1 C7 O1 6.2(6) . . . . ?
C2 C1 C7 O2 -173.5(4) . . . . ?
C2 C3 C4 C5 3.6(6) . . . . ?
C2 C3 C4 C8 -178.3(4) . . . . ?
C3 C4 C5 C6 -3.2(6) . . . . ?
C3 C4 C8 C9 16.2(6) . . . . ?
C3 C4 C8 C13 -163.8(4) . . . . ?
C4 C5 C6 C1 -0.3(7) . . . . ?
C4 C8 C9 C10 -179.7(3) . . . . ?
C4 C8 C13 C12 178.4(3) . . . . ?
C5 C4 C8 C9 -165.7(4) . . . . ?
C5 C4 C8 C13 14.3(6) . . . . ?
C6 C1 C2 C3 -3.0(7) . . . . ?
C6 C1 C7 O1 -173.2(4) . . . . ?
C6 C1 C7 O2 7.2(6) . . . . ?
C7 C1 C2 C3 177.7(4) . . . . ?
C7 C1 C6 C5 -177.3(4) . . . . ?
C8 C4 C5 C6 178.7(4) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C8 C9 C10 C14 -179.0(3) . . . . ?
C9 C8 C13 C12 -1.6(5) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
C9 C10 C14 C15 -46.3(5) . . . . ?
C9 C10 C14 C19 134.4(4) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C10 C11 C12 C21 176.4(3) . . . . ?
C10 C14 C15 C16 179.8(3) . . . . ?
C10 C14 C19 C18 -179.8(4) . . . . ?
C11 C10 C14 C15 133.9(4) . . . . ?
C11 C10 C14 C19 -45.5(5) . . . . ?
C11 C12 C13 C8 1.8(5) . . . . ?
C11 C12 C21 C22 -116.1(4) . . . . ?
C11 C12 C21 C27 59.4(4) . . . 7_656 ?
C12 C21 C22 C23 -4.9(5) . . . . ?
C12 C21 C22 C27 173.3(3) . . . . ?
C13 C8 C9 C10 0.3(5) . . . . ?
C13 C12 C21 C22 60.7(5) . . . . ?
C13 C12 C21 C27 -123.8(4) . . . 7_656 ?
C14 C10 C11 C12 179.2(3) . . . . ?
C14 C15 C16 C17 0.9(5) . . . . ?
C15 C14 C19 C18 0.9(6) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C15 C16 C17 C20 178.8(4) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C16 C17 C20 O3 -1.0(7) . . . . ?
C16 C17 C20 O4 179.2(4) . . . . ?
C17 C18 C19 C14 -1.0(6) . . . . ?
C18 C17 C20 O3 178.8(5) . . . . ?
C18 C17 C20 O4 -1.0(7) . . . . ?
C19 C14 C15 C16 -0.8(5) . . . . ?
C20 C17 C18 C19 -178.7(4) . . . . ?
C21 C12 C13 C8 -175.1(3) . . . . ?
C21 C22 C23 C24 176.8(4) . . . . ?
C21 C22 C27 C21 2.1(5) . . . 7_656 ?
C21 C22 C27 C26 -175.3(3) . . . . ?
C22 C23 C24 C25 -0.8(6) . . . . ?
C23 C22 C27 C21 -179.5(3) . . . 7_656 ?
C23 C22 C27 C26 3.0(5) . . . . ?
C23 C24 C25 C26 1.5(7) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C21 -179.9(4) . . . 7_656 ?
C25 C26 C27 C22 -2.5(5) . . . . ?
C27 C21 C22 C23 179.6(3) 7_656 . . . ?
C27 C21 C22 C27 -2.1(5) 7_656 . . . ?
C27 C22 C23 C24 -1.5(5) . . . . ?

_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 1.776
_oxdiff_exptl_absorpt_empirical_full_min 0.520
