# 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_122_auto
_database_code_depnum_ccdc_archive 'CCDC 2303781'
loop_
_audit_author_name
_audit_author_address
'Gaung-Yao Ran'
;Chongqing Medical University
China
;
_audit_update_record             
;
2023-10-26 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_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         'C25 H26 O5'
_chemical_formula_sum            'C25 H26 O5'
_chemical_formula_weight         406.46
_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                   10.1019(2)
_cell_length_b                   10.7180(3)
_cell_length_c                   11.1905(2)
_cell_angle_alpha                64.873(2)
_cell_angle_beta                 69.562(2)
_cell_angle_gamma                83.168(2)
_cell_volume                     1027.30(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.1260
_cell_measurement_theta_min      4.5460
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.02280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
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    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8925
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.271
_diffrn_reflns_theta_min         4.559
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     89.00 132.00   0.50    0.50    --   42.30  65.00 150.00   86
  2  ω     33.00  63.00   0.50    0.50    --   42.30 -65.00 -90.00   60
  3  ω    -47.00  28.00   0.50    0.50    --   42.30 -43.00 -60.00  150
  4  ω     20.00  61.00   0.50    0.50    --   42.30 -82.00  30.00   82
  5  ω    -41.00   3.00   0.50    0.50    --   42.30 -77.00-120.00   88
  6  ω     31.00  63.00   0.50    0.50    --   42.30 -77.00 120.00   64
  7  ω    -39.00  13.00   0.50    0.50    --   42.30 -82.00  60.00  104
  8  ω    -38.00 -12.00   0.50    0.50    --   42.30 -65.00 -90.00   52
  9  ω    -39.00  22.00   0.50    0.50    --   42.30 -77.00 120.00  122
 10  ω     23.00  70.00   0.50    0.50    --   42.30 -82.00  60.00   94
 11  ω     54.00  79.00   0.50    0.50    --   42.30  65.00 150.00   50
 12  ω     11.00  66.00   0.50    0.50    --   42.30 -77.00-120.00  110
 13  ω    -36.00  25.00   0.50    0.50    --   42.30 -65.00-180.00  122
 14  ω     39.00  65.00   0.50    0.50    --   42.30 -43.00 -60.00   52
 15  ω     53.00 120.00   0.50    0.50    --   42.30  77.00-120.00  134
 16  ω     17.00  46.00   0.50    0.50    --   42.30  77.00-120.00   58
 17  ω     36.00  61.00   0.50    0.50    --   42.30 -65.00-180.00   50
 18  ω     45.00  90.00   0.50    0.50    --   93.70 -82.00 120.00   90
 19  ω    141.00 167.00   0.50    0.50    --   93.70  33.00 -60.00   52
 20  ω     60.00  88.00   0.50    0.50    --   93.70  33.00 -60.00   56
 21  ω     63.00  89.00   0.50    0.50    --   93.70  42.00   0.00   52
 22  ω      6.00 104.00   0.50    0.50    --   93.70  25.00  90.00  196
 23  ω     77.00 103.00   0.50    0.50    --   93.70 -82.00-120.00   52
 24  ω     32.00  86.00   0.50    0.50    --   93.70 -82.00  60.00  108
 25  ω      7.00 167.00   0.50    0.50    --   93.70  17.00-120.00  320
 26  ω      7.00 111.00   0.50    0.50    --   93.70 -82.00  90.00  208
 27  ω    126.00 152.00   0.50    0.50    --   93.70  68.00-180.00   52
 28  ω     94.00 119.00   0.50    0.50    --   93.70 -82.00 -60.00   50
 29  ω     15.00 110.00   0.50    0.50    --   93.70 -59.00 -60.00  190
 30  ω    142.00 167.00   0.50    0.50    --   93.70  82.00 150.00   50
 31  ω     60.00  99.00   0.50    0.50    --   93.70 -82.00   0.00   78
 32  ω    110.00 137.00   0.50    0.50    --   93.70  82.00 150.00   54
 33  ω     33.00  99.00   0.50    0.50    --   93.70 -82.00-150.00  132
 34  ω      9.00  62.00   0.50    0.50    --   93.70 -82.00 -60.00  106
 35  ω      5.00  42.00   0.50    0.50    --   93.70 -82.00   0.00   74
 36  ω     65.00 102.00   0.50    0.50    --   93.70 -82.00 150.00   74
 37  ω    124.00 181.00   0.50    0.50    --   93.70  25.00  90.00  114
 38  ω     11.00  69.00   0.50    0.50    --   93.70 -82.00-120.00  116
 39  ω      4.00 113.00   0.50    0.50    --   93.70 -50.00  90.00  218
 40  ω     70.00  95.00   0.50    0.50    --   93.70 -82.00  30.00   50
 41  ω      4.00 104.00   0.50    0.50    --   93.70 -82.00 -81.28  200
;
_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      -0.1480556000
_diffrn_orient_matrix_UB_12      -0.0506786000
_diffrn_orient_matrix_UB_13      0.1087106000
_diffrn_orient_matrix_UB_21      0.0448028000
_diffrn_orient_matrix_UB_22      -0.1505302000
_diffrn_orient_matrix_UB_23      0.0354492000
_diffrn_orient_matrix_UB_31      0.0508969000
_diffrn_orient_matrix_UB_32      0.0026464000
_diffrn_orient_matrix_UB_33      0.1136469000
_diffrn_oxdiff_digest_frames     
;
01400a72c4b50f1dd41177f7ea0a92e6c400029b88b
;
_diffrn_oxdiff_digest_hkl        
;
010c1f1d239835292370000d27ab75cae3ef30
;
_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                2987
_reflns_number_total             3616
_reflns_odcompleteness_completeness 97.19
_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 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      1.073
_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)+(0.1001P)²+0.1005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1593
_refine_ls_wR_factor_ref         0.1698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C17(H17A,H17B),
 C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.42766(16) 0.06621(15) 0.83645(14) 0.0639(4) Uani 1 1 d . . . . .
O2 O 0.3066(2) 0.0521(2) 0.7080(2) 0.0951(6) Uani 1 1 d . . . . .
O3 O 0.43377(14) 0.35339(14) 0.64424(12) 0.0526(4) Uani 1 1 d . . . . .
O4 O 0.32941(15) 0.55397(15) 0.91984(14) 0.0609(4) Uani 1 1 d . . . . .
O5 O 0.39317(14) 0.35564(15) 1.04843(12) 0.0573(4) Uani 1 1 d . . . . .
C1 C 0.1297(2) 0.3912(2) 0.8094(2) 0.0582(5) Uani 1 1 d . . . . .
H1 H 0.151422 0.490413 0.768028 0.070 Uiso 1 1 calc R . . . .
C2 C -0.0073(2) 0.3417(3) 0.9289(3) 0.0726(6) Uani 1 1 d . . . . .
H2 H -0.056837 0.386809 0.985356 0.087 Uiso 1 1 calc R . . . .
C3 C -0.0441(2) 0.2235(3) 0.9389(3) 0.0757(7) Uani 1 1 d . . . . .
H3 H -0.125016 0.170039 1.003360 0.091 Uiso 1 1 calc R . . . .
C4 C 0.0674(2) 0.1898(3) 0.8282(3) 0.0703(6) Uani 1 1 d . . . . .
H4 H 0.038681 0.123830 0.801573 0.084 Uiso 1 1 calc R . . . .
C5 C 0.2013(2) 0.1539(2) 0.8736(2) 0.0565(5) Uani 1 1 d . . . . .
H5 H 0.171794 0.089653 0.972585 0.068 Uiso 1 1 calc R . . . .
C6 C 0.24588(18) 0.29452(19) 0.86201(18) 0.0477(4) Uani 1 1 d . . . . .
H6 H 0.237287 0.286949 0.954841 0.057 Uiso 1 1 calc R . . . .
C7 C 0.1106(2) 0.3346(3) 0.7129(2) 0.0701(6) Uani 1 1 d . . . . .
H7A H 0.197645 0.337138 0.638577 0.084 Uiso 1 1 calc R . . . .
H7B H 0.036348 0.378675 0.674311 0.084 Uiso 1 1 calc R . . . .
C8 C 0.39084(17) 0.35419(17) 0.75944(16) 0.0415(4) Uani 1 1 d . . . . .
C9 C 0.48825(17) 0.41979(18) 0.79959(16) 0.0419(4) Uani 1 1 d . . . . .
C10 C 0.60504(19) 0.3135(2) 0.83193(19) 0.0534(5) Uani 1 1 d . . . . .
H10A H 0.657021 0.342284 0.874804 0.064 Uiso 1 1 calc R . . . .
H10B H 0.560026 0.224212 0.898802 0.064 Uiso 1 1 calc R . . . .
C11 C 0.7073(2) 0.2994(2) 0.7035(2) 0.0549(5) Uani 1 1 d . . . . .
H11 H 0.752822 0.380778 0.631037 0.066 Uiso 1 1 calc R . . . .
C12 C 0.7416(2) 0.1857(2) 0.67933(19) 0.0550(5) Uani 1 1 d . . . . .
C13 C 0.6783(2) 0.0439(2) 0.7833(2) 0.0674(6) Uani 1 1 d . . . . .
H13A H 0.749596 -0.023476 0.773523 0.081 Uiso 1 1 calc R . . . .
H13B H 0.654345 0.039266 0.876997 0.081 Uiso 1 1 calc R . . . .
C14 C 0.5485(3) 0.0042(2) 0.7688(3) 0.0745(7) Uani 1 1 d . . . . .
H14A H 0.559397 0.036451 0.670625 0.089 Uiso 1 1 calc R . . . .
H14B H 0.534964 -0.095311 0.812171 0.089 Uiso 1 1 calc R . . . .
C15 C 0.3150(2) 0.0878(2) 0.7932(2) 0.0635(5) Uani 1 1 d . . . . .
C16 C 0.40372(17) 0.44033(19) 0.93258(18) 0.0445(4) Uani 1 1 d . . . . .
C17 C 0.3673(3) 0.6813(2) 0.7945(3) 0.0725(6) Uani 1 1 d . . . . .
H17A H 0.430320 0.736326 0.802930 0.087 Uiso 1 1 calc R . . . .
H17B H 0.282439 0.732767 0.788209 0.087 Uiso 1 1 calc R . . . .
C18 C 0.4375(2) 0.6619(2) 0.6616(2) 0.0637(5) Uani 1 1 d . . . . .
H18A H 0.479069 0.749140 0.585932 0.076 Uiso 1 1 calc R . . . .
H18B H 0.367693 0.630914 0.637815 0.076 Uiso 1 1 calc R . . . .
C19 C 0.5508(2) 0.5573(2) 0.67836(19) 0.0538(5) Uani 1 1 d . . . . .
H19A H 0.623842 0.591027 0.696113 0.065 Uiso 1 1 calc R . . . .
H19B H 0.593788 0.544054 0.592540 0.065 Uiso 1 1 calc R . . . .
C20 C 0.8471(2) 0.1970(2) 0.5412(2) 0.0559(5) Uani 1 1 d . . . . .
C21 C 0.9575(2) 0.2934(3) 0.4692(2) 0.0668(6) Uani 1 1 d . . . . .
H21 H 0.967001 0.351671 0.508185 0.080 Uiso 1 1 calc R . . . .
C22 C 1.0540(2) 0.3066(3) 0.3421(2) 0.0757(6) Uani 1 1 d . . . . .
H22 H 1.128139 0.371677 0.297580 0.091 Uiso 1 1 calc R . . . .
C23 C 1.0410(3) 0.2234(3) 0.2805(2) 0.0770(7) Uani 1 1 d . . . . .
H23 H 1.104823 0.233051 0.193605 0.092 Uiso 1 1 calc R . . . .
C24 C 0.9339(3) 0.1276(3) 0.3486(3) 0.0808(7) Uani 1 1 d . . . . .
H24 H 0.924366 0.070927 0.307902 0.097 Uiso 1 1 calc R . . . .
C25 C 0.8381(3) 0.1127(3) 0.4780(2) 0.0705(6) Uani 1 1 d . . . . .
H25 H 0.766388 0.044881 0.523496 0.085 Uiso 1 1 calc R . . . .


_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 C14 1.447(3) . ?
O1 C15 1.346(3) . ?
O2 C15 1.198(3) . ?
O3 C8 1.2117(19) . ?
O4 C16 1.333(2) . ?
O4 C17 1.449(3) . ?
O5 C16 1.201(2) . ?
C1 H1 0.9800 . ?
C1 C2 1.504(3) . ?
C1 C6 1.572(3) . ?
C1 C7 1.517(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.311(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.498(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.558(3) . ?
C4 C7 1.526(3) . ?
C5 H5 0.9800 . ?
C5 C6 1.564(3) . ?
C5 C15 1.502(3) . ?
C6 H6 0.9800 . ?
C6 C8 1.515(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.551(2) . ?
C9 C10 1.565(2) . ?
C9 C16 1.529(2) . ?
C9 C19 1.529(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.505(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.339(3) . ?
C12 C13 1.510(3) . ?
C12 C20 1.503(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.506(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.499(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.506(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.378(3) . ?
C20 C25 1.391(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.374(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.378(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.353(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(3) . ?
C25 H25 0.9300 . ?

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
C15 O1 C14 117.42(18) . . ?
C16 O4 C17 122.89(16) . . ?
C2 C1 H1 115.8 . . ?
C2 C1 C6 105.92(17) . . ?
C2 C1 C7 100.42(17) . . ?
C6 C1 H1 115.8 . . ?
C7 C1 H1 115.8 . . ?
C7 C1 C6 100.95(16) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 H2 126.2 . . ?
C2 C3 H3 126.1 . . ?
C2 C3 C4 107.8(2) . . ?
C4 C3 H3 126.1 . . ?
C3 C4 H4 115.9 . . ?
C3 C4 C5 106.46(17) . . ?
C3 C4 C7 100.2(2) . . ?
C5 C4 H4 115.9 . . ?
C7 C4 H4 115.9 . . ?
C7 C4 C5 100.15(16) . . ?
C4 C5 H5 107.9 . . ?
C4 C5 C6 103.06(16) . . ?
C6 C5 H5 107.9 . . ?
C15 C5 C4 114.63(18) . . ?
C15 C5 H5 107.9 . . ?
C15 C5 C6 115.06(16) . . ?
C1 C6 H6 109.9 . . ?
C5 C6 C1 101.27(15) . . ?
C5 C6 H6 109.9 . . ?
C8 C6 C1 109.24(15) . . ?
C8 C6 C5 116.38(15) . . ?
C8 C6 H6 109.9 . . ?
C1 C7 C4 93.86(16) . . ?
C1 C7 H7A 112.9 . . ?
C1 C7 H7B 112.9 . . ?
C4 C7 H7A 112.9 . . ?
C4 C7 H7B 112.9 . . ?
H7A C7 H7B 110.4 . . ?
O3 C8 C6 121.59(15) . . ?
O3 C8 C9 118.08(15) . . ?
C6 C8 C9 120.33(13) . . ?
C8 C9 C10 106.48(14) . . ?
C16 C9 C8 109.74(13) . . ?
C16 C9 C10 108.36(13) . . ?
C19 C9 C8 109.29(13) . . ?
C19 C9 C10 112.07(14) . . ?
C19 C9 C16 110.79(14) . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 C9 113.00(15) . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11 115.5 . . ?
C12 C11 C10 128.9(2) . . ?
C12 C11 H11 115.5 . . ?
C11 C12 C13 123.56(18) . . ?
C11 C12 C20 119.40(19) . . ?
C20 C12 C13 117.03(17) . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 115.06(18) . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
O1 C14 C13 108.55(18) . . ?
O1 C14 H14A 110.0 . . ?
O1 C14 H14B 110.0 . . ?
C13 C14 H14A 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O1 C15 C5 109.89(18) . . ?
O2 C15 O1 123.8(2) . . ?
O2 C15 C5 126.2(2) . . ?
O4 C16 C9 118.17(15) . . ?
O5 C16 O4 118.09(15) . . ?
O5 C16 C9 123.56(16) . . ?
O4 C17 H17A 108.7 . . ?
O4 C17 H17B 108.7 . . ?
O4 C17 C18 114.32(17) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C17 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C17 C18 C19 110.41(17) . . ?
H18A C18 H18B 108.1 . . ?
C19 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C9 C19 H19A 109.6 . . ?
C9 C19 H19B 109.6 . . ?
C18 C19 C9 110.44(15) . . ?
C18 C19 H19A 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C21 C20 C12 121.61(19) . . ?
C21 C20 C25 116.22(19) . . ?
C25 C20 C12 122.2(2) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.5(2) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 119.5 . . ?
C23 C24 C25 121.0(2) . . ?
C25 C24 H24 119.5 . . ?
C20 C25 H25 119.4 . . ?
C24 C25 C20 121.3(2) . . ?
C24 C25 H25 119.4 . . ?

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
O3 C8 C9 C10 -75.78(18) . . . . ?
O3 C8 C9 C16 167.14(15) . . . . ?
O3 C8 C9 C19 45.5(2) . . . . ?
O4 C17 C18 C19 -46.1(3) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C1 C6 C8 O3 -71.0(2) . . . . ?
C1 C6 C8 C9 108.37(17) . . . . ?
C2 C1 C6 C5 67.72(18) . . . . ?
C2 C1 C6 C8 -168.96(15) . . . . ?
C2 C1 C7 C4 -49.48(19) . . . . ?
C2 C3 C4 C5 70.4(3) . . . . ?
C2 C3 C4 C7 -33.5(2) . . . . ?
C3 C4 C5 C6 -66.8(2) . . . . ?
C3 C4 C5 C15 167.42(18) . . . . ?
C3 C4 C7 C1 49.86(18) . . . . ?
C4 C5 C6 C1 -0.54(18) . . . . ?
C4 C5 C6 C8 -118.82(17) . . . . ?
C4 C5 C15 O1 177.52(17) . . . . ?
C4 C5 C15 O2 -6.1(3) . . . . ?
C5 C4 C7 C1 -59.09(18) . . . . ?
C5 C6 C8 O3 42.8(2) . . . . ?
C5 C6 C8 C9 -137.80(17) . . . . ?
C6 C1 C2 C3 -71.9(2) . . . . ?
C6 C1 C7 C4 59.16(18) . . . . ?
C6 C5 C15 O1 58.3(2) . . . . ?
C6 C5 C15 O2 -125.4(2) . . . . ?
C6 C8 C9 C10 104.80(17) . . . . ?
C6 C8 C9 C16 -12.3(2) . . . . ?
C6 C8 C9 C19 -133.96(16) . . . . ?
C7 C1 C2 C3 32.7(2) . . . . ?
C7 C1 C6 C5 -36.56(18) . . . . ?
C7 C1 C6 C8 86.76(18) . . . . ?
C7 C4 C5 C6 37.13(19) . . . . ?
C7 C4 C5 C15 -88.7(2) . . . . ?
C8 C9 C10 C11 69.67(19) . . . . ?
C8 C9 C16 O4 -84.20(18) . . . . ?
C8 C9 C16 O5 90.74(19) . . . . ?
C8 C9 C19 C18 68.93(18) . . . . ?
C9 C10 C11 C12 -124.2(2) . . . . ?
C10 C9 C16 O4 159.91(16) . . . . ?
C10 C9 C16 O5 -25.1(2) . . . . ?
C10 C9 C19 C18 -173.28(15) . . . . ?
C10 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C20 179.65(18) . . . . ?
C11 C12 C13 C14 91.7(3) . . . . ?
C11 C12 C20 C21 32.7(3) . . . . ?
C11 C12 C20 C25 -146.4(2) . . . . ?
C12 C13 C14 O1 -80.9(2) . . . . ?
C12 C20 C21 C22 -179.2(2) . . . . ?
C12 C20 C25 C24 178.0(2) . . . . ?
C13 C12 C20 C21 -148.1(2) . . . . ?
C13 C12 C20 C25 32.7(3) . . . . ?
C14 O1 C15 O2 4.2(3) . . . . ?
C14 O1 C15 C5 -179.38(17) . . . . ?
C15 O1 C14 C13 155.79(18) . . . . ?
C15 C5 C6 C1 124.96(19) . . . . ?
C15 C5 C6 C8 6.7(3) . . . . ?
C16 O4 C17 C18 31.7(3) . . . . ?
C16 C9 C10 C11 -172.34(15) . . . . ?
C16 C9 C19 C18 -52.11(19) . . . . ?
C17 O4 C16 O5 157.82(18) . . . . ?
C17 O4 C16 C9 -27.0(2) . . . . ?
C17 C18 C19 C9 57.8(2) . . . . ?
C19 C9 C10 C11 -49.8(2) . . . . ?
C19 C9 C16 O4 36.6(2) . . . . ?
C19 C9 C16 O5 -148.48(17) . . . . ?
C20 C12 C13 C14 -87.4(2) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C21 C20 C25 C24 -1.2(3) . . . . ?
C21 C22 C23 C24 -1.3(4) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C20 1.2(4) . . . . ?
C25 C20 C21 C22 0.0(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 17.942
_oxdiff_exptl_absorpt_empirical_full_min 0.404
