# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_exp_374_auto
_database_code_depnum_ccdc_archive 'CCDC 2407469'
loop_
_audit_author_name
_audit_author_address
zhangjinjin
;tianjin university of science and technology
China
;
_audit_update_record             
;
2024-12-04 deposited with the CCDC.	2025-04-17 downloaded from the CCDC.
;
_audit_creation_date             2024-12-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H23 N O2, C H4 O'
_chemical_formula_sum            'C28 H27 N O3'
_chemical_formula_weight         425.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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'
N N 0.0311 0.0180 '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                   9.36186(16)
_cell_length_b                   16.38187(20)
_cell_length_c                   15.3770(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.9085(17)
_cell_angle_gamma                90
_cell_volume                     2298.69(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21238
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.7720
_cell_measurement_theta_min      3.9590
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90a (Rigaku Oxford Diffraction, 2023)
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    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28844
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.987
_diffrn_reflns_theta_min         3.998
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -101.00 -62.00   0.50    0.05    --  -62.90 -15.00 120.00   78
  2  ω    -64.00 -27.00   0.50    0.05    --  -62.90 125.00-120.00   74
  3  ω   -100.00 -66.00   0.50    0.05    --  -62.90 -15.00-150.00   68
  4  ω   -104.00 -54.00   0.50    0.05    --  -62.90 -15.00-180.00  100
  5  ω     45.00  95.00   0.50    0.05    --   76.05-125.00 150.00  100
  6  ω     44.00  91.00   0.50    0.05    --   76.05-125.00 -90.00   94
  7  ω   -121.00 -96.00   0.50    0.05    --  -76.93 -15.00 120.00   50
  8  ω   -116.00 -87.00   0.50    0.05    --  -76.93 -15.00-120.00   58
  9  ω    -97.00 -50.00   0.50    0.05    --  -77.75 125.00 120.00   94
 10  ω   -119.00 -90.00   0.50    0.05    --  -77.75 -15.00-180.00   58
 11  ω   -109.00 -83.00   0.50    0.05    --  -77.75 -15.00 -90.00   52
 12  ω   -121.00 -91.00   0.50    0.05    --  -77.75 -15.00 -30.00   60
 13  ω   -127.00-101.00   0.50    0.05    --  -82.00 -40.00-123.79   52
 14  ω   -127.00-102.00   0.50    0.05    --  -82.00 -39.00 -65.72   50
 15  ω   -127.00-102.00   0.50    0.05    --  -82.00 -40.00 -30.44   50
 16  ω   -127.00-102.00   0.50    0.05    --  -82.00 -38.00-161.43   50
 17  ω    -96.00 -59.00   0.50    0.05    --  -82.00 116.00  91.84   74
 18  ω   -127.00-102.00   0.50    0.05    --  -82.00 -39.00 102.38   50
 19  ω    -74.00 -41.00   0.50    0.05    --  -82.00 137.00 130.69   66
 20  ω   -100.00 -75.00   0.50    0.05    --  -82.00 125.00  59.52   50
 21  ω    -82.00 -56.00   0.50    0.05    --  -82.00 124.00-158.55   52
 22  ω    -92.00 -67.00   0.50    0.05    --  -82.00 112.00  56.41   50
 23  ω    -69.00 -44.00   0.50    0.05    --  -82.00 125.00  59.52   50
 24  ω   -101.00 -74.00   0.50    0.05    --  -82.00 126.00  -5.28   54
 25  ω    -69.00 -41.00   0.50    0.05    --  -82.00 126.00  -5.28   56
 26  ω   -101.00 -75.00   0.50    0.05    --  -82.00 134.00 -63.85   52
 27  ω    -72.00 -41.00   0.50    0.05    --  -82.00 134.00 -63.85   62
 28  ω    -78.00 -43.00   0.50    0.05    --  -82.00 109.00  48.64   70
 29  ω    -74.00 -43.00   0.50    0.05    --  -82.00 134.00-162.96   62
 30  ω    -79.00 -43.00   0.50    0.05    --  -82.00 137.00-143.37   72
 31  ω   -127.00-102.00   0.50    0.05    --  -82.00 -38.00 173.52   50
 32  ω    -95.00 -70.00   0.50    0.05    --  -82.00 114.00  46.71   50
 33  ω    -74.00 -41.00   0.50    0.05    --  -82.00 134.00  33.32   66
 34  ω    -67.00 -41.00   0.50    0.05    --  -82.00 129.00 -97.17   52
 35  ω    -71.00 -46.00   0.50    0.05    --  -82.00  99.00  91.12   50
 36  ω    -96.00 -44.00   0.50    0.05    --  -82.00 116.00  60.96  104
 37  ω   -127.00-102.00   0.50    0.05    --  -82.00 -38.00 133.59   50
 38  ω    -67.00 -42.00   0.50    0.05    --  -82.00 135.00 156.35   50
 39  ω    -68.00 -43.00   0.50    0.05    --  -82.00 115.00-162.62   50
 40  ω    -79.00 -44.00   0.50    0.05    --  -82.00 138.00 120.46   70
 41  ω    -99.00 -55.00   0.50    0.05    --  -82.00 122.00 103.94   88
 42  ω    -92.00 -67.00   0.50    0.05    --  -82.00 112.00  31.67   50
 43  ω    -83.00 -58.00   0.50    0.05    --  -82.00 113.00-164.38   50
 44  ω    -67.00 -42.00   0.50    0.05    --  -82.00 140.00 -32.70   50
 45  ω    -99.00 -41.00   0.50    0.05    --  -82.00 125.00 -26.64  116
 46  ω    -69.00 -41.00   0.50    0.05    --  -82.00 124.00 -95.08   56
 47  ω   -108.00 -82.00   0.50    0.05    --  -82.00 140.00 -32.70   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0854542000
_diffrn_orient_matrix_UB_12      0.0028389000
_diffrn_orient_matrix_UB_13      -0.0980226000
_diffrn_orient_matrix_UB_21      0.1447213000
_diffrn_orient_matrix_UB_22      -0.0083891000
_diffrn_orient_matrix_UB_23      -0.0310943000
_diffrn_orient_matrix_UB_31      -0.0155718000
_diffrn_orient_matrix_UB_32      -0.0935956000
_diffrn_orient_matrix_UB_33      -0.0001190000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                4494
_reflns_number_total             4712
_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 1.171.43.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.049
_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)+(0.0454P)²+1.1075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C6(H6), C24(H24), C14(H14), C26(H26), C20(H20), C18(H18), C2(H2),
 C16(H16), C30(H30), C29(H29), C5(H5), C17(H17), C27(H27), C15(H15), C23(H23),
 C28(H28), C4(H4), C3(H3), C21(H21), C22(H22)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C)
2.d Idealised tetrahedral OH refined as rotating group:
 O11(H11), O31(H31)
;
_atom_sites_solution_hydrogens   mixed
_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
O12 O 0.54595(10) 0.61149(6) 0.35169(6) 0.0277(2) Uani 1 1 d . . . . .
O11 O 0.77474(10) 0.45334(6) 0.46571(6) 0.0281(2) Uani 1 1 d . . . . .
H11 H 0.760809 0.420714 0.503406 0.042 Uiso 1 1 calc R U . . .
O31 O 0.69802(11) 0.35300(7) 0.58594(7) 0.0359(3) Uani 1 1 d . . . . .
H31 H 0.623686 0.363762 0.603505 0.054 Uiso 1 1 calc R U . . .
N8 N 0.67958(11) 0.50971(6) 0.30664(7) 0.0213(2) Uani 1 1 d . . . . .
H8 H 0.749835 0.476029 0.326309 0.026 Uiso 1 1 calc R U . . .
C13 C 0.69959(13) 0.58529(7) 0.16908(8) 0.0217(3) Uani 1 1 d . . . . .
C6 C 0.38130(14) 0.57094(8) 0.11822(8) 0.0245(3) Uani 1 1 d . . . . .
H6 H 0.432888 0.604217 0.086974 0.029 Uiso 1 1 calc R U . . .
C9 C 0.62965(13) 0.55271(7) 0.36785(8) 0.0224(3) Uani 1 1 d . . . . .
C1 C 0.45734(13) 0.52125(7) 0.18617(8) 0.0221(3) Uani 1 1 d . . . . .
C19 C 0.67376(14) 0.43332(7) 0.17225(8) 0.0220(3) Uani 1 1 d . . . . .
C7 C 0.62584(13) 0.51436(7) 0.20831(8) 0.0207(2) Uani 1 1 d . . . . .
C25 C 0.74774(14) 0.58937(8) 0.52712(8) 0.0234(3) Uani 1 1 d . . . . .
C24 C 0.57544(15) 0.38091(8) 0.11820(8) 0.0268(3) Uani 1 1 d . . . . .
H24 H 0.475863 0.393005 0.105075 0.032 Uiso 1 1 calc R U . . .
C14 C 0.75149(15) 0.65443(8) 0.21892(9) 0.0282(3) Uani 1 1 d . . . . .
H14 H 0.743318 0.658159 0.277962 0.034 Uiso 1 1 calc R U . . .
C26 C 0.65869(15) 0.63922(8) 0.56582(8) 0.0258(3) Uani 1 1 d . . . . .
H26 H 0.558060 0.630302 0.553319 0.031 Uiso 1 1 calc R U . . .
C10 C 0.68097(14) 0.52146(8) 0.46371(8) 0.0237(3) Uani 1 1 d . . . . .
H10 H 0.596335 0.502943 0.480222 0.028 Uiso 1 1 d R U . . .
C20 C 0.82254(14) 0.41347(8) 0.19136(8) 0.0262(3) Uani 1 1 d . . . . .
H20 H 0.889758 0.447827 0.227460 0.031 Uiso 1 1 calc R U . . .
C18 C 0.71492(14) 0.58121(8) 0.08099(9) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.681814 0.535239 0.046936 0.032 Uiso 1 1 calc R U . . .
C2 C 0.37643(14) 0.47204(8) 0.23206(9) 0.0279(3) Uani 1 1 d . . . . .
H2 H 0.425388 0.438117 0.277549 0.033 Uiso 1 1 calc R U . . .
C16 C 0.82901(14) 0.71372(9) 0.09351(10) 0.0321(3) Uani 1 1 d . . . . .
H16 H 0.871216 0.756536 0.068436 0.039 Uiso 1 1 calc R U . . .
C30 C 0.89781(15) 0.60297(8) 0.54649(9) 0.0295(3) Uani 1 1 d . . . . .
H30 H 0.958257 0.570113 0.520862 0.035 Uiso 1 1 calc R U . . .
C29 C 0.95802(16) 0.66562(9) 0.60415(10) 0.0336(3) Uani 1 1 d . . . . .
H29 H 1.058707 0.674370 0.617129 0.040 Uiso 1 1 calc R U . . .
C5 C 0.22846(15) 0.57152(9) 0.09628(9) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.179116 0.604885 0.050364 0.036 Uiso 1 1 calc R U . . .
C17 C 0.77885(15) 0.64472(9) 0.04329(9) 0.0318(3) Uani 1 1 d . . . . .
H17 H 0.788070 0.641063 -0.015557 0.038 Uiso 1 1 calc R U . . .
C27 C 0.71871(16) 0.70219(9) 0.62294(9) 0.0314(3) Uani 1 1 d . . . . .
H27 H 0.658316 0.735556 0.648040 0.038 Uiso 1 1 calc R U . . .
C15 C 0.81555(16) 0.71805(8) 0.18103(10) 0.0330(3) Uani 1 1 d . . . . .
H15 H 0.849604 0.763907 0.215026 0.040 Uiso 1 1 calc R U . . .
C23 C 0.62481(17) 0.31048(8) 0.08355(9) 0.0326(3) Uani 1 1 d . . . . .
H23 H 0.557993 0.276026 0.047290 0.039 Uiso 1 1 calc R U . . .
C28 C 0.86862(17) 0.71514(9) 0.64240(9) 0.0336(3) Uani 1 1 d . . . . .
H28 H 0.909286 0.756921 0.681017 0.040 Uiso 1 1 calc R U . . .
C4 C 0.14965(15) 0.52279(9) 0.14236(10) 0.0337(3) Uani 1 1 d . . . . .
H4 H 0.047750 0.523274 0.127734 0.040 Uiso 1 1 calc R U . . .
C3 C 0.22491(15) 0.47307(9) 0.21086(10) 0.0337(3) Uani 1 1 d . . . . .
H3 H 0.173036 0.440390 0.242510 0.040 Uiso 1 1 calc R U . . .
C21 C 0.87119(16) 0.34291(9) 0.15700(9) 0.0318(3) Uani 1 1 d . . . . .
H21 H 0.970482 0.330111 0.170475 0.038 Uiso 1 1 calc R U . . .
C22 C 0.77182(18) 0.29144(8) 0.10255(9) 0.0338(3) Uani 1 1 d . . . . .
H22 H 0.804324 0.244432 0.079084 0.041 Uiso 1 1 calc R U . . .
C32 C 0.8067(2) 0.32236(14) 0.65783(12) 0.0564(5) Uani 1 1 d . . . . .
H32A H 0.901266 0.327351 0.643923 0.085 Uiso 1 1 calc R U . . .
H32B H 0.787129 0.265938 0.667456 0.085 Uiso 1 1 calc R U . . .
H32C H 0.805189 0.353009 0.710829 0.085 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
O12 C9 1.2313(15) . ?
O11 H11 0.8200 . ?
O11 C10 1.4159(15) . ?
O31 H31 0.8200 . ?
O31 C32 1.4163(19) . ?
N8 H8 0.8600 . ?
N8 C9 1.3405(15) . ?
N8 C7 1.4851(15) . ?
C13 C7 1.5417(16) . ?
C13 C14 1.3928(18) . ?
C13 C18 1.3952(18) . ?
C6 H6 0.9300 . ?
C6 C1 1.3889(17) . ?
C6 C5 1.3949(18) . ?
C9 C10 1.5327(17) . ?
C1 C7 1.5418(16) . ?
C1 C2 1.4001(18) . ?
C19 C7 1.5436(16) . ?
C19 C24 1.3904(17) . ?
C19 C20 1.3961(18) . ?
C25 C26 1.3920(18) . ?
C25 C10 1.5188(17) . ?
C25 C30 1.3875(18) . ?
C24 H24 0.9300 . ?
C24 C23 1.3924(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.3934(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.3895(19) . ?
C10 H10 0.9350 . ?
C20 H20 0.9300 . ?
C20 C21 1.3894(18) . ?
C18 H18 0.9300 . ?
C18 C17 1.3899(18) . ?
C2 H2 0.9300 . ?
C2 C3 1.3828(19) . ?
C16 H16 0.9300 . ?
C16 C17 1.390(2) . ?
C16 C15 1.381(2) . ?
C30 H30 0.9300 . ?
C30 C29 1.391(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.387(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(2) . ?
C17 H17 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.384(2) . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.377(2) . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.392(2) . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.389(2) . ?
C22 H22 0.9300 . ?
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
C10 O11 H11 109.5 . . ?
C32 O31 H31 109.5 . . ?
C9 N8 H8 116.7 . . ?
C9 N8 C7 126.58(10) . . ?
C7 N8 H8 116.7 . . ?
C14 C13 C7 121.95(11) . . ?
C14 C13 C18 118.31(12) . . ?
C18 C13 C7 119.74(11) . . ?
C1 C6 H6 119.6 . . ?
C1 C6 C5 120.77(12) . . ?
C5 C6 H6 119.6 . . ?
O12 C9 N8 125.11(12) . . ?
O12 C9 C10 120.26(11) . . ?
N8 C9 C10 114.60(10) . . ?
C6 C1 C7 122.42(11) . . ?
C6 C1 C2 118.20(11) . . ?
C2 C1 C7 119.25(11) . . ?
C24 C19 C7 122.62(11) . . ?
C24 C19 C20 118.56(12) . . ?
C20 C19 C7 118.75(11) . . ?
N8 C7 C13 110.95(9) . . ?
N8 C7 C1 109.01(9) . . ?
N8 C7 C19 105.19(9) . . ?
C13 C7 C1 112.59(10) . . ?
C13 C7 C19 108.43(9) . . ?
C1 C7 C19 110.41(10) . . ?
C26 C25 C10 120.29(11) . . ?
C30 C25 C26 119.24(12) . . ?
C30 C25 C10 120.47(11) . . ?
C19 C24 H24 119.7 . . ?
C19 C24 C23 120.55(13) . . ?
C23 C24 H24 119.7 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.53(13) . . ?
C15 C14 H14 119.7 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.63(13) . . ?
C27 C26 H26 119.7 . . ?
O11 C10 C9 110.10(10) . . ?
O11 C10 C25 113.52(10) . . ?
O11 C10 H10 107.3 . . ?
C9 C10 H10 105.5 . . ?
C25 C10 C9 111.62(10) . . ?
C25 C10 H10 108.4 . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.67(13) . . ?
C21 C20 H20 119.7 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 121.08(12) . . ?
C17 C18 H18 119.5 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.07(12) . . ?
C3 C2 H2 119.5 . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.34(12) . . ?
C25 C30 H30 119.9 . . ?
C25 C30 C29 120.14(13) . . ?
C29 C30 H30 119.9 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.33(13) . . ?
C28 C29 H29 119.8 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.49(12) . . ?
C4 C5 H5 119.8 . . ?
C18 C17 C16 120.03(13) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.85(13) . . ?
C28 C27 H27 120.1 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.70(13) . . ?
C16 C15 H15 119.7 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.52(13) . . ?
C22 C23 H23 119.7 . . ?
C29 C28 H28 120.1 . . ?
C27 C28 C29 119.81(13) . . ?
C27 C28 H28 120.1 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.15(12) . . ?
C3 C4 H4 120.4 . . ?
C2 C3 C4 120.31(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.13(13) . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.56(12) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
O31 C32 H32A 109.5 . . ?
O31 C32 H32B 109.5 . . ?
O31 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
O12 C9 C10 O11 179.40(11) . . . . ?
O12 C9 C10 C25 -53.57(15) . . . . ?
N8 C9 C10 O11 1.29(15) . . . . ?
N8 C9 C10 C25 128.33(11) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C13 C18 C17 C16 0.1(2) . . . . ?
C6 C1 C7 N8 141.16(12) . . . . ?
C6 C1 C7 C13 17.58(16) . . . . ?
C6 C1 C7 C19 -103.76(13) . . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
C6 C5 C4 C3 -0.1(2) . . . . ?
C9 N8 C7 C13 84.07(14) . . . . ?
C9 N8 C7 C1 -40.47(15) . . . . ?
C9 N8 C7 C19 -158.88(11) . . . . ?
C1 C6 C5 C4 0.4(2) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C19 C24 C23 C22 0.2(2) . . . . ?
C19 C20 C21 C22 0.4(2) . . . . ?
C7 N8 C9 O12 -11.3(2) . . . . ?
C7 N8 C9 C10 166.65(11) . . . . ?
C7 C13 C14 C15 -178.98(12) . . . . ?
C7 C13 C18 C17 178.98(12) . . . . ?
C7 C1 C2 C3 -176.42(12) . . . . ?
C7 C19 C24 C23 176.72(11) . . . . ?
C7 C19 C20 C21 -177.16(11) . . . . ?
C25 C26 C27 C28 -0.6(2) . . . . ?
C25 C30 C29 C28 -0.3(2) . . . . ?
C24 C19 C7 N8 124.82(12) . . . . ?
C24 C19 C7 C13 -116.42(12) . . . . ?
C24 C19 C7 C1 7.35(16) . . . . ?
C24 C19 C20 C21 0.07(19) . . . . ?
C24 C23 C22 C21 0.2(2) . . . . ?
C14 C13 C7 N8 -27.16(15) . . . . ?
C14 C13 C7 C1 95.32(13) . . . . ?
C14 C13 C7 C19 -142.21(12) . . . . ?
C14 C13 C18 C17 -0.67(19) . . . . ?
C26 C25 C10 O11 -149.11(11) . . . . ?
C26 C25 C10 C9 85.74(14) . . . . ?
C26 C25 C30 C29 0.18(19) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C10 C25 C26 C27 -179.12(11) . . . . ?
C10 C25 C30 C29 179.57(12) . . . . ?
C20 C19 C7 N8 -58.07(13) . . . . ?
C20 C19 C7 C13 60.69(14) . . . . ?
C20 C19 C7 C1 -175.53(11) . . . . ?
C20 C19 C24 C23 -0.40(18) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C18 C13 C7 N8 153.19(11) . . . . ?
C18 C13 C7 C1 -84.32(14) . . . . ?
C18 C13 C7 C19 38.14(14) . . . . ?
C18 C13 C14 C15 0.67(19) . . . . ?
C2 C1 C7 N8 -42.97(15) . . . . ?
C2 C1 C7 C13 -166.54(11) . . . . ?
C2 C1 C7 C19 72.12(14) . . . . ?
C30 C25 C26 C27 0.27(19) . . . . ?
C30 C25 C10 O11 31.52(16) . . . . ?
C30 C25 C10 C9 -93.64(14) . . . . ?
C30 C29 C28 C27 -0.1(2) . . . . ?
C5 C6 C1 C7 175.75(12) . . . . ?
C5 C6 C1 C2 -0.17(19) . . . . ?
C5 C4 C3 C2 -0.5(2) . . . . ?
C17 C16 C15 C14 -0.5(2) . . . . ?
C15 C16 C17 C18 0.5(2) . . . . ?

_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 1.604
_oxdiff_exptl_absorpt_empirical_full_min 0.339
