# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_fpr03095
_database_code_depnum_ccdc_archive 'CCDC 2285157'
loop_
_audit_author_name
_audit_author_address
'Dr. Michel Giorgi'
;Aix Marseille University
France
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H22 O'
_chemical_formula_sum            'C42 H22 O'
_chemical_formula_weight         542.59
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c42 h24 o4'
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                   8.5907(8)
_cell_length_b                   10.8197(13)
_cell_length_c                   15.6611(15)
_cell_angle_alpha                78.459(9)
_cell_angle_beta                 81.575(8)
_cell_angle_gamma                67.199(10)
_cell_volume                     1311.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1390
_cell_measurement_temperature    295
_cell_measurement_theta_max      73.9950
_cell_measurement_theta_min      2.8810
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.16
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.191
_diffrn_reflns_theta_min         2.888
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  29.00   1.00    5.00    --    0.00 -60.00-131.00   29
  2  ω    -81.00 -14.00   1.00    5.00    --    0.00 -60.00-131.00   67
  3  ω    -11.00  30.00   1.00    5.00    --    0.00  60.00   7.00   41
  4  ω    -90.00 -38.00   1.00   10.00    --  -63.87 -60.00-131.00   52
  5  ω     38.00  63.00   1.00   10.00    --   63.87 -60.00-131.00   25
  6  ω     40.00 117.00   1.00   10.00    --   63.87  60.00   7.00   77
  7  ω     79.00 144.00   1.00   20.00    --  121.00  60.00   7.00   65
  8  ω     95.00 120.00   1.00   20.00    --  121.00 -60.00-131.00   25
  9  ω     58.00  99.00   1.00    5.00    --    0.00 178.00 -90.00   41
 10  ω     50.00  75.00   1.00    5.00    --    0.00  60.00   7.00   25
 11  ω   -159.00-130.00   1.00   10.00    --  -63.87 -94.00 -60.00   29
 12  ω   -132.00 -83.00   1.00   10.00    --  -63.87 -94.00 -90.00   49
 13  ω   -113.00 -80.00   1.00   10.00    --  -63.87 -94.00 -60.00   33
 14  ω    -62.00 -37.00   1.00   10.00    --  -63.87  60.00   7.00   25
 15  ω   -156.00 -22.00   1.00   10.00    --  -63.87 -45.00 150.00  134
 16  ω    -54.00 -27.00   1.00   10.00    --  -63.87 125.00  90.00   27
 17  ω     94.00 156.00   1.00   10.00    --   63.87 125.00  60.00   62
 18  ω     38.00 116.00   1.00   10.00    --   63.87-125.00  60.00   78
 19  ω     -3.00 107.00   1.00   10.00    --   63.87 -94.00 120.00  110
 20  ω     32.00 169.00   1.00   20.00    --  121.00 -38.00-150.00  137
 21  ω     76.00 145.00   1.00   20.00    --  121.00 178.00 120.00   69
 22  ω     84.00 178.00   1.00   20.00    --  121.00  50.00-120.00   94
 23  ω    103.00 128.00   1.00   20.00    --  121.00 111.00   0.00   25
 24  ω     43.00 102.00   1.00   20.00    --  121.00-111.00 120.00   59
 25  ω    112.00 178.00   1.00   20.00    --  121.00  63.00 -60.00   66
 26  ω    118.00 176.00   1.00   20.00    --  121.00  50.00 -30.00   58
 27  ω     68.00 103.00   1.00   20.00    --  121.00-111.00  30.00   35
 28  ω     40.00 103.00   1.00   20.00    --  121.00-111.00 150.00   63
 29  ω     77.00 156.00   1.00   20.00    --  121.00  77.00 -90.00   79
 30  ω     58.00 111.00   1.00   20.00    --  121.00-111.00 -90.00   53
 31  ω     59.00 145.00   1.00   20.00    --  121.00 178.00 150.00   86
 32  ω     31.00  88.00   1.00   20.00    --  121.00-111.00-180.00   57
 33  ω     62.00  89.00   1.00   20.00    --  121.00-134.00-134.01   27
 34  ω    134.00 165.00   1.00   20.00    --  121.00 111.00   0.00   31
 35  ω     59.00  86.00   1.00   20.00    --  121.00-111.00   0.00   27
 36  ω     35.00  60.00   1.00   20.00    --  121.00 -50.00   0.00   25
 37  ω    111.00 136.00   1.00   20.00    --  121.00 -50.00   0.00   25
 38  ω     45.00  91.00   1.00   20.00    --  121.00-111.00-150.00   46
 39  ω     55.00 110.00   1.00   20.00    --  121.00-111.00 -30.00   55
 40  ω     31.00 108.00   1.00   20.00    --  121.00-111.00-120.00   77
 41  ω     99.00 124.00   1.00   20.00    --  121.00-134.00-134.01   25
 42  ω    106.00 131.00   1.00   20.00    --  121.00-144.00 124.56   25
 43  ω     57.00 124.00   1.00   20.00    --  121.00 178.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0192629000
_diffrn_orient_matrix_UB_12      0.1485897000
_diffrn_orient_matrix_UB_13      -0.0340911000
_diffrn_orient_matrix_UB_21      -0.1591110000
_diffrn_orient_matrix_UB_22      0.0483669000
_diffrn_orient_matrix_UB_23      0.0630211000
_diffrn_orient_matrix_UB_31      0.1112462000
_diffrn_orient_matrix_UB_32      -0.0064562000
_diffrn_orient_matrix_UB_33      0.0707472000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2275
_reflns_number_total             5398
_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 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0644
_refine_ls_restrained_S_all      0.984
_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)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1996
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C32(H32), C33(H33),
  C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
;
_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 0.6009(4) 0.8163(3) 0.0070(2) 0.0948(10) Uani 1 1 d . . . . .
C1 C 0.6565(4) 0.3023(3) 0.2981(2) 0.0512(8) Uani 1 1 d . . . . .
C2 C 0.5120(4) 0.4366(4) 0.2706(2) 0.0519(8) Uani 1 1 d . . . . .
C3 C 0.3392(4) 0.4531(4) 0.3095(2) 0.0556(8) Uani 1 1 d . . . . .
C4 C 0.3009(5) 0.3491(5) 0.3667(3) 0.0699(11) Uani 1 1 d . . . . .
H4 H 0.387041 0.264959 0.379480 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1403(6) 0.3680(5) 0.4042(3) 0.0801(12) Uani 1 1 d . . . . .
H5 H 0.118278 0.297902 0.442338 0.096 Uiso 1 1 calc R U . . .
C6 C 0.0112(5) 0.4932(5) 0.3847(3) 0.0845(14) Uani 1 1 d . . . . .
H6 H -0.098021 0.506528 0.409730 0.101 Uiso 1 1 calc R U . . .
C7 C 0.0419(5) 0.5953(5) 0.3300(3) 0.0762(12) Uani 1 1 d . . . . .
H7 H -0.046714 0.678293 0.318076 0.091 Uiso 1 1 calc R U . . .
C8 C 0.2058(5) 0.5795(4) 0.2902(3) 0.0603(9) Uani 1 1 d . . . . .
C9 C 0.2375(5) 0.6891(4) 0.2317(2) 0.0606(9) Uani 1 1 d . . . . .
C10 C 0.1103(5) 0.8175(5) 0.2114(3) 0.0772(12) Uani 1 1 d . . . . .
H10 H 0.002384 0.834628 0.239227 0.093 Uiso 1 1 calc R U . . .
C11 C 0.1411(6) 0.9178(5) 0.1518(3) 0.0867(14) Uani 1 1 d . . . . .
H11 H 0.054619 1.001979 0.139775 0.104 Uiso 1 1 calc R U . . .
C12 C 0.2998(5) 0.8949(4) 0.1093(3) 0.0765(12) Uani 1 1 d . . . . .
H12 H 0.319818 0.962893 0.068000 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4287(5) 0.7710(4) 0.1283(2) 0.0599(9) Uani 1 1 d . . . . .
C14 C 0.5924(5) 0.7474(4) 0.0786(3) 0.0673(10) Uani 1 1 d . . . . .
C15 C 0.7410(5) 0.6346(4) 0.1155(2) 0.0569(8) Uani 1 1 d . . . . .
C16 C 0.9104(5) 0.6294(4) 0.0835(2) 0.0579(9) Uani 1 1 d . . . . .
C17 C 0.9414(6) 0.7407(5) 0.0300(3) 0.0769(12) Uani 1 1 d . . . . .
H17 H 0.850943 0.821239 0.015049 0.092 Uiso 1 1 calc R U . . .
C18 C 1.1035(6) 0.7312(5) 0.0000(3) 0.0851(14) Uani 1 1 d . . . . .
H18 H 1.121551 0.805170 -0.035276 0.102 Uiso 1 1 calc R U . . .
C19 C 1.2393(6) 0.6133(5) 0.0215(3) 0.0782(12) Uani 1 1 d . . . . .
H19 H 1.348397 0.606690 -0.000395 0.094 Uiso 1 1 calc R U . . .
C20 C 1.2130(5) 0.5062(5) 0.0752(3) 0.0686(10) Uani 1 1 d . . . . .
H20 H 1.305709 0.427746 0.090886 0.082 Uiso 1 1 calc R U . . .
C21 C 1.0495(5) 0.5114(4) 0.1076(2) 0.0578(9) Uani 1 1 d . . . . .
C22 C 1.0221(4) 0.3991(4) 0.1661(2) 0.0537(8) Uani 1 1 d . . . . .
C23 C 1.1567(5) 0.2783(4) 0.1902(3) 0.0673(10) Uani 1 1 d . . . . .
H23 H 1.265566 0.269264 0.166402 0.081 Uiso 1 1 calc R U . . .
C24 C 1.1334(5) 0.1736(4) 0.2472(3) 0.0749(12) Uani 1 1 d . . . . .
H24 H 1.225748 0.094795 0.262783 0.090 Uiso 1 1 calc R U . . .
C25 C 0.9715(5) 0.1842(4) 0.2824(3) 0.0692(10) Uani 1 1 d . . . . .
H25 H 0.956169 0.112378 0.321792 0.083 Uiso 1 1 calc R U . . .
C26 C 0.8321(4) 0.3010(4) 0.2595(2) 0.0550(8) Uani 1 1 d . . . . .
C27 C 0.8561(4) 0.4092(4) 0.2018(2) 0.0508(8) Uani 1 1 d . . . . .
C28 C 0.7130(4) 0.5312(3) 0.1763(2) 0.0499(8) Uani 1 1 d . . . . .
C29 C 0.5417(4) 0.5401(3) 0.2139(2) 0.0493(7) Uani 1 1 d . . . . .
C30 C 0.4020(4) 0.6678(4) 0.1919(2) 0.0534(8) Uani 1 1 d . . . . .
C31 C 0.6393(4) 0.1771(4) 0.2754(2) 0.0576(9) Uani 1 1 d . . . . .
C32 C 0.6156(4) 0.1549(4) 0.1955(3) 0.0615(9) Uani 1 1 d . . . . .
H32 H 0.602738 0.221994 0.146690 0.074 Uiso 1 1 calc R U . . .
C33 C 0.6113(5) 0.0295(5) 0.1897(3) 0.0742(11) Uani 1 1 d . . . . .
H33 H 0.595649 0.013150 0.136131 0.089 Uiso 1 1 calc R U . . .
C34 C 0.6297(5) -0.0706(5) 0.2612(3) 0.0793(12) Uani 1 1 d . . . . .
H34 H 0.624592 -0.152976 0.255746 0.095 Uiso 1 1 calc R U . . .
C35 C 0.6560(5) -0.0493(4) 0.3416(3) 0.0759(12) Uani 1 1 d . . . . .
H35 H 0.669766 -0.117118 0.390062 0.091 Uiso 1 1 calc R U . . .
C36 C 0.6613(5) 0.0753(4) 0.3482(3) 0.0640(10) Uani 1 1 d . . . . .
C37 C 0.6786(5) 0.1292(4) 0.4251(3) 0.0695(11) Uani 1 1 d . . . . .
C38 C 0.7007(6) 0.0706(5) 0.5116(3) 0.0925(15) Uani 1 1 d . . . . .
H38 H 0.711600 -0.019368 0.530016 0.111 Uiso 1 1 calc R U . . .
C39 C 0.7063(8) 0.1492(6) 0.5704(3) 0.1086(19) Uani 1 1 d . . . . .
H39 H 0.722666 0.111133 0.628719 0.130 Uiso 1 1 calc R U . . .
C40 C 0.6879(7) 0.2819(6) 0.5432(3) 0.0975(16) Uani 1 1 d . . . . .
H40 H 0.688333 0.333473 0.584010 0.117 Uiso 1 1 calc R U . . .
C41 C 0.6686(5) 0.3416(5) 0.4569(3) 0.0767(12) Uani 1 1 d . . . . .
H41 H 0.657951 0.431673 0.439147 0.092 Uiso 1 1 calc R U . . .
C42 C 0.6656(5) 0.2636(4) 0.3977(2) 0.0620(9) Uani 1 1 d . . . . .


_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 1.226(4) . ?
C1 C2 1.532(4) . ?
C1 C26 1.536(4) . ?
C1 C31 1.532(5) . ?
C1 C42 1.538(5) . ?
C2 C3 1.477(4) . ?
C2 C29 1.366(5) . ?
C3 C4 1.404(5) . ?
C3 C8 1.413(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.372(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.343(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.414(5) . ?
C8 C9 1.436(5) . ?
C9 C10 1.405(5) . ?
C9 C30 1.409(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.379(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(5) . ?
C13 C14 1.458(5) . ?
C13 C30 1.407(5) . ?
C14 C15 1.476(5) . ?
C15 C16 1.450(5) . ?
C15 C28 1.390(5) . ?
C16 C17 1.415(5) . ?
C16 C21 1.399(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.405(5) . ?
C21 C22 1.444(5) . ?
C22 C23 1.396(5) . ?
C22 C27 1.424(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.356(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(5) . ?
C26 C27 1.393(5) . ?
C27 C28 1.446(4) . ?
C28 C29 1.477(4) . ?
C29 C30 1.454(4) . ?
C31 C32 1.377(5) . ?
C31 C36 1.396(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.393(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.373(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.392(5) . ?
C36 C37 1.487(5) . ?
C37 C38 1.383(5) . ?
C37 C42 1.396(5) . ?
C38 H38 0.9300 . ?
C38 C39 1.390(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.367(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.380(6) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?

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
C2 C1 C26 113.5(3) . . ?
C2 C1 C31 114.6(3) . . ?
C2 C1 C42 113.2(3) . . ?
C26 C1 C42 106.7(3) . . ?
C31 C1 C26 106.9(3) . . ?
C31 C1 C42 100.9(3) . . ?
C3 C2 C1 118.1(3) . . ?
C29 C2 C1 121.4(3) . . ?
C29 C2 C3 120.6(3) . . ?
C4 C3 C2 122.9(4) . . ?
C4 C3 C8 118.0(4) . . ?
C8 C3 C2 119.1(4) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(4) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 118.5(4) . . ?
C3 C8 C9 120.3(4) . . ?
C7 C8 C9 121.2(4) . . ?
C10 C9 C8 122.7(4) . . ?
C10 C9 C30 118.1(4) . . ?
C30 C9 C8 119.2(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 118.5(4) . . ?
C12 C13 C30 120.9(4) . . ?
C30 C13 C14 120.5(3) . . ?
O1 C14 C13 119.6(4) . . ?
O1 C14 C15 122.5(4) . . ?
C13 C14 C15 117.8(4) . . ?
C16 C15 C14 119.9(4) . . ?
C28 C15 C14 118.0(3) . . ?
C28 C15 C16 122.0(3) . . ?
C17 C16 C15 122.5(4) . . ?
C21 C16 C15 119.3(3) . . ?
C21 C16 C17 118.2(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.7(4) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 119.0(4) . . ?
C16 C21 C22 119.3(3) . . ?
C20 C21 C22 121.7(4) . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 C27 118.0(4) . . ?
C27 C22 C21 120.7(3) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 H23 119.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C1 117.6(3) . . ?
C25 C26 C27 119.4(3) . . ?
C27 C26 C1 123.0(3) . . ?
C22 C27 C28 119.5(3) . . ?
C26 C27 C22 120.1(3) . . ?
C26 C27 C28 120.4(3) . . ?
C15 C28 C27 118.8(3) . . ?
C15 C28 C29 122.3(3) . . ?
C27 C28 C29 118.9(3) . . ?
C2 C29 C28 122.8(3) . . ?
C2 C29 C30 119.7(3) . . ?
C30 C29 C28 117.5(3) . . ?
C9 C30 C29 120.9(4) . . ?
C13 C30 C9 118.9(4) . . ?
C13 C30 C29 120.1(3) . . ?
C32 C31 C1 128.5(4) . . ?
C32 C31 C36 120.7(4) . . ?
C36 C31 C1 110.7(3) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.3(4) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.8(4) . . ?
C36 C35 H35 120.6 . . ?
C31 C36 C37 108.7(4) . . ?
C35 C36 C31 120.4(4) . . ?
C35 C36 C37 130.9(4) . . ?
C38 C37 C36 131.6(4) . . ?
C38 C37 C42 120.3(4) . . ?
C42 C37 C36 108.1(4) . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.6(5) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 121.9(5) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 H41 121.0 . . ?
C40 C41 C42 118.0(5) . . ?
C42 C41 H41 121.0 . . ?
C37 C42 C1 110.9(3) . . ?
C41 C42 C1 128.4(4) . . ?
C41 C42 C37 120.7(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
O1 C14 C15 C16 20.9(6) . . . . ?
O1 C14 C15 C28 -154.8(4) . . . . ?
C1 C2 C3 C4 -3.3(5) . . . . ?
C1 C2 C3 C8 175.4(3) . . . . ?
C1 C2 C29 C28 -0.8(5) . . . . ?
C1 C2 C29 C30 -177.8(3) . . . . ?
C1 C26 C27 C22 -177.7(3) . . . . ?
C1 C26 C27 C28 1.0(5) . . . . ?
C1 C31 C32 C33 177.0(3) . . . . ?
C1 C31 C36 C35 -178.0(3) . . . . ?
C1 C31 C36 C37 5.1(4) . . . . ?
C2 C1 C26 C25 178.6(3) . . . . ?
C2 C1 C26 C27 -3.0(5) . . . . ?
C2 C1 C31 C32 53.8(5) . . . . ?
C2 C1 C31 C36 -129.9(3) . . . . ?
C2 C1 C42 C37 131.1(3) . . . . ?
C2 C1 C42 C41 -51.5(5) . . . . ?
C2 C3 C4 C5 177.9(4) . . . . ?
C2 C3 C8 C7 -178.1(3) . . . . ?
C2 C3 C8 C9 1.7(5) . . . . ?
C2 C29 C30 C9 3.4(5) . . . . ?
C2 C29 C30 C13 -174.9(3) . . . . ?
C3 C2 C29 C28 177.2(3) . . . . ?
C3 C2 C29 C30 0.2(5) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C3 C8 C9 C10 -178.9(4) . . . . ?
C3 C8 C9 C30 1.7(5) . . . . ?
C4 C3 C8 C7 0.7(5) . . . . ?
C4 C3 C8 C9 -179.5(3) . . . . ?
C4 C5 C6 C7 -0.3(7) . . . . ?
C5 C6 C7 C8 0.2(7) . . . . ?
C6 C7 C8 C3 -0.4(6) . . . . ?
C6 C7 C8 C9 179.8(4) . . . . ?
C7 C8 C9 C10 0.9(6) . . . . ?
C7 C8 C9 C30 -178.5(3) . . . . ?
C8 C3 C4 C5 -0.8(6) . . . . ?
C8 C9 C10 C11 -176.3(4) . . . . ?
C8 C9 C30 C13 174.0(3) . . . . ?
C8 C9 C30 C29 -4.3(5) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C9 C30 C13 -5.5(5) . . . . ?
C10 C9 C30 C29 176.3(3) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
C11 C12 C13 C14 176.5(4) . . . . ?
C11 C12 C13 C30 -1.3(6) . . . . ?
C12 C13 C14 O1 -21.4(6) . . . . ?
C12 C13 C14 C15 162.0(4) . . . . ?
C12 C13 C30 C9 4.7(5) . . . . ?
C12 C13 C30 C29 -177.0(3) . . . . ?
C13 C14 C15 C16 -162.6(3) . . . . ?
C13 C14 C15 C28 21.7(5) . . . . ?
C14 C13 C30 C9 -173.1(3) . . . . ?
C14 C13 C30 C29 5.2(5) . . . . ?
C14 C15 C16 C17 12.4(6) . . . . ?
C14 C15 C16 C21 -169.1(3) . . . . ?
C14 C15 C28 C27 169.5(3) . . . . ?
C14 C15 C28 C29 -8.9(5) . . . . ?
C15 C16 C17 C18 -179.1(4) . . . . ?
C15 C16 C21 C20 179.0(3) . . . . ?
C15 C16 C21 C22 -2.1(5) . . . . ?
C15 C28 C29 C2 176.9(3) . . . . ?
C15 C28 C29 C30 -6.0(5) . . . . ?
C16 C15 C28 C27 -6.1(5) . . . . ?
C16 C15 C28 C29 175.5(3) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C16 C21 C22 C23 178.4(3) . . . . ?
C16 C21 C22 C27 -2.2(5) . . . . ?
C17 C16 C21 C20 -2.4(5) . . . . ?
C17 C16 C21 C22 176.5(3) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
C18 C19 C20 C21 1.8(7) . . . . ?
C19 C20 C21 C16 0.4(6) . . . . ?
C19 C20 C21 C22 -178.5(4) . . . . ?
C20 C21 C22 C23 -2.7(5) . . . . ?
C20 C21 C22 C27 176.7(3) . . . . ?
C21 C16 C17 C18 2.4(6) . . . . ?
C21 C22 C23 C24 177.9(4) . . . . ?
C21 C22 C27 C26 -178.7(3) . . . . ?
C21 C22 C27 C28 2.5(5) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C22 C27 C28 C15 1.7(4) . . . . ?
C22 C27 C28 C29 -179.9(3) . . . . ?
C23 C22 C27 C26 0.7(5) . . . . ?
C23 C22 C27 C28 -178.1(3) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C24 C25 C26 C1 177.3(4) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C25 C26 C27 C22 0.6(5) . . . . ?
C25 C26 C27 C28 179.4(3) . . . . ?
C26 C1 C2 C3 -175.2(3) . . . . ?
C26 C1 C2 C29 2.9(4) . . . . ?
C26 C1 C31 C32 -72.8(4) . . . . ?
C26 C1 C31 C36 103.5(3) . . . . ?
C26 C1 C42 C37 -103.3(4) . . . . ?
C26 C1 C42 C41 74.1(5) . . . . ?
C26 C27 C28 C15 -177.1(3) . . . . ?
C26 C27 C28 C29 1.3(4) . . . . ?
C27 C22 C23 C24 -1.5(6) . . . . ?
C27 C28 C29 C2 -1.4(5) . . . . ?
C27 C28 C29 C30 175.6(3) . . . . ?
C28 C15 C16 C17 -172.1(4) . . . . ?
C28 C15 C16 C21 6.4(5) . . . . ?
C28 C29 C30 C9 -173.8(3) . . . . ?
C28 C29 C30 C13 8.0(4) . . . . ?
C29 C2 C3 C4 178.6(3) . . . . ?
C29 C2 C3 C8 -2.7(5) . . . . ?
C30 C9 C10 C11 3.1(6) . . . . ?
C30 C13 C14 O1 156.5(4) . . . . ?
C30 C13 C14 C15 -20.2(5) . . . . ?
C31 C1 C2 C3 61.7(4) . . . . ?
C31 C1 C2 C29 -120.2(4) . . . . ?
C31 C1 C26 C25 -54.1(4) . . . . ?
C31 C1 C26 C27 124.2(4) . . . . ?
C31 C1 C42 C37 8.2(4) . . . . ?
C31 C1 C42 C41 -174.5(4) . . . . ?
C31 C32 C33 C34 0.1(6) . . . . ?
C31 C36 C37 C38 179.2(5) . . . . ?
C31 C36 C37 C42 0.4(4) . . . . ?
C32 C31 C36 C35 -1.4(6) . . . . ?
C32 C31 C36 C37 -178.3(3) . . . . ?
C32 C33 C34 C35 -1.0(6) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C31 0.5(6) . . . . ?
C34 C35 C36 C37 176.6(4) . . . . ?
C35 C36 C37 C38 2.8(8) . . . . ?
C35 C36 C37 C42 -176.1(4) . . . . ?
C36 C31 C32 C33 1.1(5) . . . . ?
C36 C37 C38 C39 -177.5(5) . . . . ?
C36 C37 C42 C1 -5.7(4) . . . . ?
C36 C37 C42 C41 176.7(3) . . . . ?
C37 C38 C39 C40 0.9(8) . . . . ?
C38 C37 C42 C1 175.3(4) . . . . ?
C38 C37 C42 C41 -2.3(6) . . . . ?
C38 C39 C40 C41 -2.1(9) . . . . ?
C39 C40 C41 C42 1.0(8) . . . . ?
C40 C41 C42 C1 -176.0(4) . . . . ?
C40 C41 C42 C37 1.2(6) . . . . ?
C42 C1 C2 C3 -53.3(4) . . . . ?
C42 C1 C2 C29 124.7(4) . . . . ?
C42 C1 C26 C25 53.2(4) . . . . ?
C42 C1 C26 C27 -128.4(4) . . . . ?
C42 C1 C31 C32 175.8(3) . . . . ?
C42 C1 C31 C36 -7.9(4) . . . . ?
C42 C37 C38 C39 1.2(7) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.348
_oxdiff_exptl_absorpt_empirical_full_min 0.633
####################################################################### 
# 
# 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_frp04061
_database_code_depnum_ccdc_archive 'CCDC 2285158'
loop_
_audit_author_name
_audit_author_address
'Dr. Michel Giorgi'
;Aix Marseille University
France
;
_audit_update_record             
;
2023-07-28 deposited with the CCDC.	2023-10-11 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H24 O'
_chemical_formula_sum            'C42 H24 O'
_chemical_formula_weight         544.61
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0228(2)
_cell_length_b                   13.5614(3)
_cell_length_c                   20.8656(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.979(2)
_cell_angle_gamma                90
_cell_volume                     2784.21(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    295.00
_cell_measurement_theta_max      75.5760
_cell_measurement_theta_min      3.8910
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.80a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24607
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.129
_diffrn_reflns_theta_min         3.909
_diffrn_ambient_temperature      295.00
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  23.00   1.00   10.00    --  -40.54  74.00-121.00   94
  2  ω   -107.00 -18.00   1.00   10.00    --  -40.54 -74.00 109.00   89
  3  ω     -5.00  20.00   1.00   10.00    --   40.54 -74.00 109.00   25
  4  ω    123.00 149.00   1.00   22.50    --  112.00  74.00-121.00   26
  5  ω     37.00  77.00   1.00   22.50    --  112.00 -74.00 109.00   40
  6  ω    -93.00  -3.00   1.00   10.00    --  -40.54 125.00   0.00   90
  7  ω     27.00  84.00   1.00   10.00    --   40.54-125.00  30.00   57
  8  ω     44.00  71.00   1.00   10.00    --   40.54-125.00 -60.00   27
  9  ω     35.00  64.00   1.00   22.50    --  112.00 -94.00 -60.00   29
 10  ω     42.00  68.00   1.00   22.50    --  112.00 -77.00-180.00   26
 11  ω     74.00 104.00   1.00   22.50    --  112.00 -94.00 -60.00   30
 12  ω     40.00 138.00   1.00   22.50    --  112.00 -45.00  90.00   98
 13  ω     39.00  89.00   1.00   22.50    --  112.00-111.00 120.00   50
 14  ω    121.00 170.00   1.00   22.50    --  112.00 111.00 150.00   49
 15  ω     99.00 152.00   1.00   22.50    --  112.00  77.00 -60.00   53
 16  ω     88.00 114.00   1.00   22.50    --  112.00  30.00 150.00   26
 17  ω     89.00 143.00   1.00   22.50    --  112.00 -77.00-180.00   54
 18  ω     92.00 124.00   1.00   22.50    --  112.00  61.00 150.00   32
 19  ω    126.00 166.00   1.00   22.50    --  112.00  61.00 150.00   40
 20  ω     66.00 112.00   1.00   22.50    --  112.00-111.00 -90.00   46
 21  ω     37.00 139.00   1.00   22.50    --  112.00 -30.00 -60.00  102
 22  ω     74.00 101.00   1.00   22.50    --  112.00-111.00-180.00   27
 23  ω    100.00 176.00   1.00   22.50    --  112.00 111.00  30.00   76
 24  ω     44.00  69.00   1.00   22.50    --  112.00 -45.00-150.00   25
 25  ω     92.00 118.00   1.00   22.50    --  112.00 -45.00-150.00   26
 26  ω     35.00  85.00   1.00   22.50    --  112.00 -94.00-150.00   50
 27  ω    116.00 142.00   1.00   22.50    --  112.00  45.00-180.00   26
 28  ω     41.00  92.00   1.00   22.50    --  112.00-111.00  90.00   51
 29  ω    153.00 178.00   1.00   22.50    --  112.00  30.00 150.00   25
 30  ω    135.00 162.00   1.00   22.50    --  112.00   0.00 -30.00   27
 31  ω    142.00 168.00   1.00   22.50    --  112.00 111.00   0.00   26
 32  ω     94.00 119.00   1.00   22.50    --  112.00 178.00  90.00   25
 33  ω     88.00 113.00   1.00   22.50    --  112.00  77.00-120.00   25
 34  ω     78.00 103.00   1.00   22.50    --  112.00-111.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0846116000
_diffrn_orient_matrix_UB_12      0.0927904000
_diffrn_orient_matrix_UB_13      0.0072081000
_diffrn_orient_matrix_UB_21      0.0357198000
_diffrn_orient_matrix_UB_22      -0.0101022000
_diffrn_orient_matrix_UB_23      0.0748460000
_diffrn_orient_matrix_UB_31      0.1268170000
_diffrn_orient_matrix_UB_32      0.0647400000
_diffrn_orient_matrix_UB_33      0.0013899000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4345
_reflns_number_total             5797
_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 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.80a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.80a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.027
_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)+(0.0604P)²+0.4652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1308
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41)
;
_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 0.55900(15) 0.29404(10) 0.64777(9) 0.0815(5) Uani 1 1 d . . . . .
C1 C 0.62557(17) 0.36115(12) 0.67491(9) 0.0505(4) Uani 1 1 d . . . . .
C2 C 0.58017(15) 0.46538(11) 0.67296(8) 0.0461(3) Uani 1 1 d . . . . .
C3 C 0.48770(15) 0.50509(13) 0.61698(8) 0.0499(4) Uani 1 1 d . . . . .
C4 C 0.41947(18) 0.44553(15) 0.56554(9) 0.0608(4) Uani 1 1 d . . . . .
H4 H 0.435344 0.377939 0.566320 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3299(2) 0.48624(18) 0.51437(10) 0.0706(5) Uani 1 1 d . . . . .
H5 H 0.287212 0.446377 0.480308 0.085 Uiso 1 1 calc R U . . .
C6 C 0.3030(2) 0.58642(19) 0.51329(11) 0.0785(6) Uani 1 1 d . . . . .
H6 H 0.240231 0.613198 0.479146 0.094 Uiso 1 1 calc R U . . .
C7 C 0.3679(2) 0.64596(17) 0.56190(11) 0.0704(5) Uani 1 1 d . . . . .
H7 H 0.349002 0.713145 0.560285 0.084 Uiso 1 1 calc R U . . .
C8 C 0.46331(17) 0.60798(13) 0.61471(9) 0.0529(4) Uani 1 1 d . . . . .
C9 C 0.53969(16) 0.67129(12) 0.66460(9) 0.0505(4) Uani 1 1 d . . . . .
C10 C 0.53167(19) 0.77491(14) 0.66033(11) 0.0632(5) Uani 1 1 d . . . . .
H10 H 0.472801 0.803650 0.625496 0.076 Uiso 1 1 calc R U . . .
C11 C 0.6080(2) 0.83403(13) 0.70593(12) 0.0694(5) Uani 1 1 d . . . . .
H11 H 0.599025 0.902166 0.702377 0.083 Uiso 1 1 calc R U . . .
C12 C 0.6992(2) 0.79315(13) 0.75783(11) 0.0641(5) Uani 1 1 d . . . . .
H12 H 0.753783 0.833768 0.787881 0.077 Uiso 1 1 calc R U . . .
C13 C 0.70818(17) 0.69274(12) 0.76433(9) 0.0535(4) Uani 1 1 d . . . . .
H13 H 0.769012 0.665671 0.799126 0.064 Uiso 1 1 calc R U . . .
C14 C 0.62676(15) 0.62951(11) 0.71920(8) 0.0463(3) Uani 1 1 d . . . . .
C15 C 0.63694(15) 0.52288(11) 0.72520(8) 0.0440(3) Uani 1 1 d . . . . .
C16 C 0.71364(15) 0.47405(10) 0.78514(8) 0.0430(3) Uani 1 1 d . . . . .
C17 C 0.69486(16) 0.50310(11) 0.84990(8) 0.0469(3) Uani 1 1 d . . . . .
C18 C 0.58777(18) 0.56578(13) 0.85950(9) 0.0565(4) Uani 1 1 d . . . . .
H18 H 0.531898 0.593891 0.823426 0.068 Uiso 1 1 calc R U . . .
C19 C 0.5644(2) 0.58603(16) 0.92056(11) 0.0712(5) Uani 1 1 d . . . . .
H19 H 0.493826 0.628013 0.925702 0.085 Uiso 1 1 calc R U . . .
C20 C 0.6456(2) 0.54412(18) 0.97473(11) 0.0798(6) Uani 1 1 d . . . . .
H20 H 0.629883 0.558451 1.016237 0.096 Uiso 1 1 calc R U . . .
C21 C 0.7489(2) 0.48179(17) 0.96758(10) 0.0735(6) Uani 1 1 d . . . . .
H21 H 0.801956 0.453630 1.004450 0.088 Uiso 1 1 calc R U . . .
C22 C 0.77656(18) 0.45925(13) 0.90538(8) 0.0530(4) Uani 1 1 d . . . . .
C23 C 0.88514(18) 0.39241(12) 0.89648(9) 0.0527(4) Uani 1 1 d . . . . .
C24 C 0.9853(2) 0.36053(17) 0.94928(11) 0.0739(6) Uani 1 1 d . . . . .
H24 H 0.981165 0.381666 0.991263 0.089 Uiso 1 1 calc R U . . .
C25 C 1.0883(2) 0.29922(17) 0.94013(11) 0.0791(6) Uani 1 1 d . . . . .
H25 H 1.152636 0.278486 0.975782 0.095 Uiso 1 1 calc R U . . .
C26 C 1.09722(19) 0.26787(14) 0.87780(11) 0.0646(5) Uani 1 1 d . . . . .
H26 H 1.168357 0.227216 0.871545 0.078 Uiso 1 1 calc R U . . .
C27 C 1.00116(16) 0.29687(12) 0.82558(9) 0.0519(4) Uani 1 1 d . . . . .
H27 H 1.007815 0.275310 0.783996 0.062 Uiso 1 1 calc R U . . .
C28 C 0.89205(15) 0.35881(11) 0.83332(8) 0.0457(3) Uani 1 1 d . . . . .
C29 C 0.79391(15) 0.39465(10) 0.77789(8) 0.0422(3) Uani 1 1 d . . . . .
C30 C 0.77442(15) 0.34328(11) 0.71198(8) 0.0444(3) Uani 1 1 d . . . . .
C31 C 0.79546(16) 0.23220(11) 0.71448(9) 0.0491(4) Uani 1 1 d . . . . .
C32 C 0.74304(18) 0.16472(12) 0.75243(10) 0.0584(4) Uani 1 1 d . . . . .
H32 H 0.688242 0.185018 0.781256 0.070 Uiso 1 1 calc R U . . .
C33 C 0.7739(2) 0.06590(14) 0.74665(13) 0.0739(6) Uani 1 1 d . . . . .
H33 H 0.740884 0.019414 0.772461 0.089 Uiso 1 1 calc R U . . .
C34 C 0.8527(2) 0.03598(15) 0.70321(14) 0.0817(7) Uani 1 1 d . . . . .
H34 H 0.870249 -0.030853 0.699245 0.098 Uiso 1 1 calc R U . . .
C35 C 0.9063(2) 0.10299(16) 0.66530(12) 0.0752(6) Uani 1 1 d . . . . .
H35 H 0.960478 0.082010 0.636371 0.090 Uiso 1 1 calc R U . . .
C36 C 0.87765(17) 0.20290(13) 0.67125(9) 0.0565(4) Uani 1 1 d . . . . .
C37 C 0.92557(17) 0.29111(15) 0.64205(9) 0.0586(4) Uani 1 1 d . . . . .
C38 C 1.0160(2) 0.3021(2) 0.60010(11) 0.0789(6) Uani 1 1 d . . . . .
H38 H 1.053058 0.247164 0.583358 0.095 Uiso 1 1 calc R U . . .
C39 C 1.0504(2) 0.3956(2) 0.58350(12) 0.0930(8) Uani 1 1 d . . . . .
H39 H 1.109705 0.403302 0.554566 0.112 Uiso 1 1 calc R U . . .
C40 C 0.9987(2) 0.4786(2) 0.60893(11) 0.0842(7) Uani 1 1 d . . . . .
H40 H 1.025068 0.541032 0.597670 0.101 Uiso 1 1 calc R U . . .
C41 C 0.90717(19) 0.46892(15) 0.65145(9) 0.0635(5) Uani 1 1 d . . . . .
H41 H 0.871607 0.524137 0.668627 0.076 Uiso 1 1 calc R U . . .
C42 C 0.87116(16) 0.37504(13) 0.66717(8) 0.0507(4) Uani 1 1 d . . . . .


_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 C1 1.204(2) . ?
C1 C2 1.483(2) . ?
C1 C30 1.563(2) . ?
C2 C3 1.449(2) . ?
C2 C15 1.373(2) . ?
C3 C4 1.411(2) . ?
C3 C8 1.416(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.361(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.411(2) . ?
C8 C9 1.450(3) . ?
C9 C10 1.409(2) . ?
C9 C14 1.415(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.362(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.413(2) . ?
C14 C15 1.453(2) . ?
C15 C16 1.493(2) . ?
C16 C17 1.454(2) . ?
C16 C29 1.370(2) . ?
C17 C18 1.413(2) . ?
C17 C22 1.415(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.367(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.411(3) . ?
C22 C23 1.455(2) . ?
C23 C24 1.410(3) . ?
C23 C28 1.409(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.368(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.367(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.412(2) . ?
C28 C29 1.452(2) . ?
C29 C30 1.521(2) . ?
C30 C31 1.521(2) . ?
C30 C42 1.531(2) . ?
C31 C32 1.378(2) . ?
C31 C36 1.390(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.379(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(3) . ?
C36 C37 1.464(3) . ?
C37 C38 1.383(3) . ?
C37 C42 1.406(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.399(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(2) . ?

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
O1 C1 C2 124.59(16) . . ?
O1 C1 C30 120.44(15) . . ?
C2 C1 C30 114.85(13) . . ?
C3 C2 C1 121.46(15) . . ?
C15 C2 C1 116.17(14) . . ?
C15 C2 C3 122.25(15) . . ?
C4 C3 C2 122.89(16) . . ?
C4 C3 C8 118.87(16) . . ?
C8 C3 C2 118.23(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.76(19) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.40(19) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C8 121.5(2) . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C9 119.68(15) . . ?
C7 C8 C3 118.21(17) . . ?
C7 C8 C9 122.06(17) . . ?
C10 C9 C8 121.93(16) . . ?
C10 C9 C14 117.99(17) . . ?
C14 C9 C8 120.08(15) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.66(18) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.47(17) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.58(18) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.26(17) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C15 119.36(15) . . ?
C13 C14 C9 118.89(14) . . ?
C13 C14 C15 121.62(14) . . ?
C2 C15 C14 119.02(14) . . ?
C2 C15 C16 118.88(13) . . ?
C14 C15 C16 122.02(14) . . ?
C17 C16 C15 121.43(13) . . ?
C29 C16 C15 118.41(14) . . ?
C29 C16 C17 119.91(14) . . ?
C18 C17 C16 122.08(15) . . ?
C18 C17 C22 118.27(16) . . ?
C22 C17 C16 119.29(15) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.52(18) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.04(19) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C23 119.18(16) . . ?
C21 C22 C17 118.47(17) . . ?
C21 C22 C23 122.35(17) . . ?
C24 C23 C22 121.99(18) . . ?
C28 C23 C22 119.48(15) . . ?
C28 C23 C24 118.52(17) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.14(19) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.87(18) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.2 . . ?
C26 C27 C28 121.53(18) . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 118.46(15) . . ?
C23 C28 C29 119.37(14) . . ?
C27 C28 C29 121.99(16) . . ?
C16 C29 C28 119.88(15) . . ?
C16 C29 C30 118.89(14) . . ?
C28 C29 C30 121.19(13) . . ?
C29 C30 C1 108.82(13) . . ?
C29 C30 C42 115.85(12) . . ?
C31 C30 C1 106.47(12) . . ?
C31 C30 C29 115.45(13) . . ?
C31 C30 C42 101.53(13) . . ?
C42 C30 C1 108.05(13) . . ?
C32 C31 C30 127.74(15) . . ?
C32 C31 C36 121.39(16) . . ?
C36 C31 C30 110.87(15) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.44(19) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.35(18) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.6(2) . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 119.52(19) . . ?
C31 C36 C37 108.56(15) . . ?
C35 C36 C37 131.81(19) . . ?
C38 C37 C36 131.2(2) . . ?
C38 C37 C42 119.7(2) . . ?
C42 C37 C36 108.97(15) . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 119.0(2) . . ?
C39 C38 H38 120.5 . . ?
C38 C39 H39 119.3 . . ?
C38 C39 C40 121.5(2) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(2) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 121.0 . . ?
C42 C41 C40 118.1(2) . . ?
C42 C41 H41 121.0 . . ?
C37 C42 C30 109.60(15) . . ?
C41 C42 C30 129.01(17) . . ?
C41 C42 C37 121.39(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -30.3(3) . . . . ?
O1 C1 C2 C15 153.50(19) . . . . ?
O1 C1 C30 C29 -134.53(18) . . . . ?
O1 C1 C30 C31 -9.5(2) . . . . ?
O1 C1 C30 C42 98.9(2) . . . . ?
C1 C2 C3 C4 9.6(2) . . . . ?
C1 C2 C3 C8 -171.58(15) . . . . ?
C1 C2 C15 C14 163.58(14) . . . . ?
C1 C2 C15 C16 -13.2(2) . . . . ?
C1 C30 C31 C32 -73.2(2) . . . . ?
C1 C30 C31 C36 106.19(16) . . . . ?
C1 C30 C42 C37 -105.45(15) . . . . ?
C1 C30 C42 C41 75.3(2) . . . . ?
C2 C1 C30 C29 49.18(18) . . . . ?
C2 C1 C30 C31 174.22(14) . . . . ?
C2 C1 C30 C42 -77.38(17) . . . . ?
C2 C3 C4 C5 178.21(17) . . . . ?
C2 C3 C8 C7 -176.76(16) . . . . ?
C2 C3 C8 C9 5.6(2) . . . . ?
C2 C15 C16 C17 -135.50(15) . . . . ?
C2 C15 C16 C29 38.7(2) . . . . ?
C3 C2 C15 C14 -12.6(2) . . . . ?
C3 C2 C15 C16 170.63(14) . . . . ?
C3 C4 C5 C6 -1.4(3) . . . . ?
C3 C8 C9 C10 172.06(16) . . . . ?
C3 C8 C9 C14 -7.1(2) . . . . ?
C4 C3 C8 C7 2.1(3) . . . . ?
C4 C3 C8 C9 -175.55(15) . . . . ?
C4 C5 C6 C7 1.9(3) . . . . ?
C5 C6 C7 C8 -0.4(4) . . . . ?
C6 C7 C8 C3 -1.7(3) . . . . ?
C6 C7 C8 C9 175.9(2) . . . . ?
C7 C8 C9 C10 -5.5(3) . . . . ?
C7 C8 C9 C14 175.31(17) . . . . ?
C8 C3 C4 C5 -0.6(3) . . . . ?
C8 C9 C10 C11 -177.20(18) . . . . ?
C8 C9 C14 C13 174.96(15) . . . . ?
C8 C9 C14 C15 -1.0(2) . . . . ?
C9 C10 C11 C12 1.4(3) . . . . ?
C9 C14 C15 C2 10.8(2) . . . . ?
C9 C14 C15 C16 -172.58(14) . . . . ?
C10 C9 C14 C13 -4.3(2) . . . . ?
C10 C9 C14 C15 179.76(15) . . . . ?
C10 C11 C12 C13 -2.6(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C9 3.2(3) . . . . ?
C12 C13 C14 C15 179.12(17) . . . . ?
C13 C14 C15 C2 -165.07(15) . . . . ?
C13 C14 C15 C16 11.6(2) . . . . ?
C14 C9 C10 C11 2.0(3) . . . . ?
C14 C15 C16 C17 47.9(2) . . . . ?
C14 C15 C16 C29 -137.91(15) . . . . ?
C15 C2 C3 C4 -174.38(16) . . . . ?
C15 C2 C3 C8 4.4(2) . . . . ?
C15 C16 C17 C18 11.3(2) . . . . ?
C15 C16 C17 C22 -175.76(14) . . . . ?
C15 C16 C29 C28 166.54(13) . . . . ?
C15 C16 C29 C30 -15.7(2) . . . . ?
C16 C17 C18 C19 174.51(17) . . . . ?
C16 C17 C22 C21 -174.47(17) . . . . ?
C16 C17 C22 C23 5.2(2) . . . . ?
C16 C29 C30 C1 -25.44(18) . . . . ?
C16 C29 C30 C31 -145.04(14) . . . . ?
C16 C29 C30 C42 96.50(17) . . . . ?
C17 C16 C29 C28 -19.1(2) . . . . ?
C17 C16 C29 C30 158.64(13) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C17 C22 C23 C24 168.17(18) . . . . ?
C17 C22 C23 C28 -11.2(2) . . . . ?
C18 C17 C22 C21 -1.3(2) . . . . ?
C18 C17 C22 C23 178.39(15) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C17 0.2(3) . . . . ?
C20 C21 C22 C23 -179.4(2) . . . . ?
C21 C22 C23 C24 -12.2(3) . . . . ?
C21 C22 C23 C28 168.40(18) . . . . ?
C22 C17 C18 C19 1.5(3) . . . . ?
C22 C23 C24 C25 -178.7(2) . . . . ?
C22 C23 C28 C27 177.72(15) . . . . ?
C22 C23 C28 C29 2.5(2) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C23 C28 C29 C16 12.9(2) . . . . ?
C23 C28 C29 C30 -164.86(14) . . . . ?
C24 C23 C28 C27 -1.7(2) . . . . ?
C24 C23 C28 C29 -176.94(16) . . . . ?
C24 C25 C26 C27 -1.3(4) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C23 1.3(2) . . . . ?
C26 C27 C28 C29 176.40(15) . . . . ?
C27 C28 C29 C16 -162.19(15) . . . . ?
C27 C28 C29 C30 20.1(2) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C28 C29 C30 C1 152.31(13) . . . . ?
C28 C29 C30 C31 32.7(2) . . . . ?
C28 C29 C30 C42 -85.76(17) . . . . ?
C29 C16 C17 C18 -162.85(15) . . . . ?
C29 C16 C17 C22 10.1(2) . . . . ?
C29 C30 C31 C32 47.6(2) . . . . ?
C29 C30 C31 C36 -132.92(15) . . . . ?
C29 C30 C42 C37 132.21(14) . . . . ?
C29 C30 C42 C41 -47.0(2) . . . . ?
C30 C1 C2 C3 145.85(15) . . . . ?
C30 C1 C2 C15 -30.4(2) . . . . ?
C30 C31 C32 C33 179.30(17) . . . . ?
C30 C31 C36 C35 -178.52(16) . . . . ?
C30 C31 C36 C37 4.85(19) . . . . ?
C31 C30 C42 C37 6.32(17) . . . . ?
C31 C30 C42 C41 -172.93(17) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C31 C36 C37 C38 175.0(2) . . . . ?
C31 C36 C37 C42 -0.6(2) . . . . ?
C32 C31 C36 C35 1.0(3) . . . . ?
C32 C31 C36 C37 -175.67(16) . . . . ?
C32 C33 C34 C35 1.7(4) . . . . ?
C33 C34 C35 C36 -0.8(3) . . . . ?
C34 C35 C36 C31 -0.5(3) . . . . ?
C34 C35 C36 C37 175.2(2) . . . . ?
C35 C36 C37 C38 -1.1(3) . . . . ?
C35 C36 C37 C42 -176.6(2) . . . . ?
C36 C31 C32 C33 -0.1(3) . . . . ?
C36 C37 C38 C39 -175.5(2) . . . . ?
C36 C37 C42 C30 -3.88(19) . . . . ?
C36 C37 C42 C41 175.43(16) . . . . ?
C37 C38 C39 C40 1.4(4) . . . . ?
C38 C37 C42 C30 179.96(17) . . . . ?
C38 C37 C42 C41 -0.7(3) . . . . ?
C38 C39 C40 C41 -1.4(4) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C40 C41 C42 C30 179.91(17) . . . . ?
C40 C41 C42 C37 0.7(3) . . . . ?
C42 C30 C31 C32 173.80(17) . . . . ?
C42 C30 C31 C36 -6.77(17) . . . . ?
C42 C37 C38 C39 -0.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.123
_oxdiff_exptl_absorpt_empirical_full_min 0.865
