# Supplementary Information (SI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2026

####################################################################### 
# 
# 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_AL020625
_database_code_depnum_ccdc_archive 'CCDC 2457695'
loop_
_audit_author_name
_audit_author_address
'Markus Stroebele'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2025-06-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_audit_creation_date             2025-06-09
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_chemical_formula_moiety         '2(C30 H20 O2)'
_chemical_formula_sum            'C60 H40 O4'
_chemical_formula_weight         824.984
_chemical_absolute_configuration unk
_chemical_oxdiff_formula         'C30 H20 O2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 'NoSpherA2: Chem.Sci. 2021, DOI:10.1039/D0SC05526C'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   8.8766(2)
_cell_length_b                   9.0804(2)
_cell_length_c                   14.7689(3)
_cell_angle_alpha                73.291(2)
_cell_angle_beta                 75.659(2)
_cell_angle_gamma                63.147(2)
_cell_volume                     1007.50(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15732
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      79.6380
_cell_measurement_theta_min      3.1510
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.460
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.92a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             433.362
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 5 4 0.0641
3 5 -2 0.0866
-4 0 6 0.1278
1 -5 -3 0.0922
3 -3 -5 0.0887
3 3 -5 0.0773
5 0 -1 0.1027
-5 0 1 0.1085
3 -2 3 0.1050
0 -4 5 0.1269
-4 -3 5 0.1211
-4 -1 -8 0.0813
-6 -3 -2 0.0983
1 1 -8 0.0595
4 2 9 0.1144
0 0 9 0.1266
1 0 -9 0.0541
-5 -5 -2 0.0885
3 4 8 0.0880
5 5 3 0.0924
0 2 9 0.1023
-4 -5 -7 0.0853
-6 -1 -3 0.0986
0 2 -8 0.0575
-4 -5 1 0.1037
1 -3 -8 0.0704
0 -5 -5 0.0840

_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.155
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5243 4.7931 4.0789 0.8006 0.5918 -0.0942
3.3226 4.8474 -2.1742 0.3977 0.2904 0.8703
-3.5475 -0.0889 5.7402 0.3654 0.2734 -0.8898
0.5619 -4.9294 -2.8091 -0.8620 -0.5069 -0.0090
2.5836 -2.7349 -4.8079 -0.7329 -0.4290 0.5280
3.0381 3.2192 -5.1572 0.2352 -0.0449 0.9709
5.0683 0.2033 -0.9228 -0.6942 0.1441 0.7052
-5.0428 -0.0506 0.6927 0.7226 -0.1498 -0.6748
3.2402 -2.4189 3.1988 -0.9798 0.2001 -0.0003
0.3002 -3.5567 5.2501 -0.7915 0.1598 -0.5899
-3.6239 -2.9240 4.7901 -0.0879 0.0148 -0.9960
-4.1880 -1.1091 -7.5100 0.6219 -0.7830 0.0089
-5.7364 -2.7846 -1.5899 0.4123 -0.5229 -0.7461
0.8466 0.8795 -8.4316 0.2405 -0.5227 0.8179
3.7995 2.1326 8.5068 -0.4131 0.9078 -0.0728
0.2493 -0.1930 9.0622 -0.3010 0.6566 -0.6916
1.0767 -0.1867 -8.6571 0.0282 -0.6003 0.7993
-5.1859 -4.6684 -2.4345 0.0272 -0.6868 -0.7263
2.5119 4.1646 8.4378 0.1303 0.9862 -0.1022
4.7863 5.1391 2.9547 0.1001 0.7400 0.6651
0.1262 2.0735 9.1728 0.1053 0.8090 -0.5783
-3.8399 -5.0157 -6.5602 -0.1276 -0.9574 -0.2591
-5.5012 -1.1151 -2.8616 0.6976 -0.4964 -0.5166
-0.0900 2.1308 -7.5382 0.5727 -0.4119 0.7088
-4.3421 -4.5678 1.3056 -0.1760 -0.3751 -0.9101
1.0817 -2.8653 -7.5384 -0.4629 -0.6950 0.5502
-0.3817 -5.1683 -4.7443 -0.7138 -0.7003 0.0128

_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9914
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41856
_diffrn_reflns_point_group_measured_fraction_full 0.9766
_diffrn_reflns_point_group_measured_fraction_max 0.9445
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.91
_diffrn_reflns_theta_min         3.15
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9914
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -82.00   0.50    0.50    --  -49.87 -59.00  39.00   54
  2  ω     90.00 119.00   0.50    0.50    --   49.87  59.00 179.00   58
  3  ω     51.00  83.00   0.50    0.50    --   49.87  59.00 179.00   64
  4  ω    -68.00 -42.00   0.50    1.10    --  -90.00  59.00 179.00   52
  5  ω   -155.00-129.00   0.50    1.10    --  -90.00 -59.00  39.00   52
  6  ω   -116.00 -83.00   0.50    1.10    --  -90.00 -59.00  39.00   66
  7  ω     41.00  66.00   0.50    1.10    --  111.50 -59.00  39.00   50
  8  ω    101.00 131.00   0.50    1.10    --  111.50  59.00 179.00   60
  9  ω    -17.00   9.00   0.50    0.50    --   10.00 100.00 111.82   52
 10  ω    -14.00  15.00   0.50    0.50    --   14.00  95.00  32.77   58
 11  ω     -8.00  17.00   0.50    0.50    --   22.00 101.00-174.32   50
 12  ω      3.00  28.00   0.50    0.50    --   30.00  93.00  93.01   50
 13  ω     14.00  39.00   0.50    0.50    --   38.00  88.00 156.03   50
 14  ω     13.00  38.00   0.50    0.50    --   38.00  90.00 -73.37   50
 15  ω     17.00  42.00   0.50    0.50    --   42.00  90.00   7.79   50
 16  ω    -73.00 -44.00   0.50    0.50    --  -49.87 -37.00 -30.00   58
 17  ω    -79.00 -33.00   0.50    0.50    --  -49.87 -77.00-180.00   92
 18  ω   -107.00 -79.00   0.50    0.50    --  -49.87 -37.00 -30.00   56
 19  ω    -66.00 -39.00   0.50    0.50    --  -49.87 -59.00  39.00   54
 20  ω    -31.00  21.00   0.50    0.50    --  -49.87  59.00 179.00  104
 21  ω    -60.00 -30.00   0.50    0.50    --  -49.87 -77.00-120.00   60
 22  ω    -56.00 -30.00   0.50    0.50    --  -49.87 -77.00  60.00   52
 23  ω    -60.00 -34.00   0.50    0.50    --  -49.87 -77.00 -60.00   52
 24  ω     34.00  90.00   0.50    0.50    --   49.87-125.00  60.00  112
 25  ω     12.00  55.00   0.50    0.50    --   49.87 -59.00  39.00   86
 26  ω     37.00  91.00   0.50    0.50    --   49.87-125.00-120.00  108
 27  ω     35.00  61.00   0.50    0.50    --   49.87  77.00 120.00   52
 28  ω    -19.00   7.00   0.50    0.50    --   49.87 -59.00  39.00   52
 29  ω     31.00  57.00   0.50    0.50    --   49.87  77.00  90.00   52
 30  ω    -60.00 -34.00   0.50    0.50    --  -54.00 -77.00  10.82   52
 31  ω    -67.00 -41.00   0.50    0.50    --  -58.00 -74.00-137.48   52
 32  ω     45.00  71.00   0.50    0.50    --   58.00  69.00 -57.79   52
 33  ω     42.00  70.00   0.50    0.50    --   58.00  69.00  77.40   56
 34  ω    -72.00 -46.00   0.50    0.50    --  -62.00 -68.00  72.95   52
 35  ω   -127.00-101.00   0.50    0.50    --  -62.00 -72.00 117.05   52
 36  ω    -70.00 -44.00   0.50    0.50    --  -62.00 -72.00 -17.67   52
 37  ω    -74.00 -48.00   0.50    0.50    --  -62.00 -69.00-170.84   52
 38  ω    -71.00 -44.00   0.50    0.50    --  -62.00 -72.00 -68.78   54
 39  ω    -73.00 -44.00   0.50    0.50    --  -62.00 -72.00 117.05   58
 40  ω    -77.00 -46.00   0.50    0.50    --  -62.00 -71.00 164.43   62
 41  ω    -78.00 -53.00   0.50    0.50    --  -66.00 -66.00-125.96   50
 42  ω    -77.00 -51.00   0.50    0.50    --  -66.00 -70.00-144.03   52
 43  ω    -74.00 -48.00   0.50    0.50    --  -66.00 -72.00  10.69   52
 44  ω    -73.00 -48.00   0.50    0.50    --  -66.00 -74.00-100.88   50
 45  ω    -95.00 -53.00   0.50    0.50    --  -70.00 -70.00  58.49   84
 46  ω    -82.00 -56.00   0.50    0.50    --  -74.00 -75.00-146.89   52
 47  ω    -83.00 -57.00   0.50    0.50    --  -74.00 -74.00 119.00   52
 48  ω    -92.00 -55.00   0.50    0.50    --  -74.00 -75.00 164.22   74
 49  ω    -83.00 -57.00   0.50    0.50    --  -74.00 -73.00 -17.88   52
 50  ω    -86.00 -60.00   0.50    0.50    --  -78.00 -72.00 103.62   52
 51  ω    -87.00 -61.00   0.50    0.50    --  -78.00 -74.00  46.31   52
 52  ω    -95.00 -60.00   0.50    0.50    --  -78.00 -72.00-168.68   70
 53  ω    -90.00 -64.00   0.50    0.50    --  -78.00 -67.00 -43.63   52
 54  ω    -86.00 -60.00   0.50    0.50    --  -78.00 -73.00 -50.03   52
 55  ω   -109.00 -63.00   0.50    0.50    --  -78.00 -65.00  41.38   92
 56  ω    -87.00 -61.00   0.50    0.50    --  -78.00 -74.00 -65.18   52
 57  ω    -92.00 -64.00   0.50    1.10    --  -82.00 -73.00-129.80   56
 58  ω    -92.00 -66.00   0.50    1.10    --  -82.00 -67.00 -99.81   52
 59  ω   -147.00-102.00   0.50    1.10    --  -82.00 -67.00 -99.81   90
 60  ω    -91.00 -65.00   0.50    1.10    --  -82.00 -71.00 148.39   52
 61  ω    -92.00 -66.00   0.50    1.10    --  -82.00 -71.00 -20.51   52
 62  ω    -93.00 -67.00   0.50    1.10    --  -86.00 -76.00 -71.53   52
 63  ω   -102.00 -76.00   0.50    1.10    --  -90.00 -66.00  55.45   52
 64  ω   -102.00 -72.00   0.50    1.10    --  -90.00 -75.00-117.76   60
 65  ω   -114.00 -74.00   0.50    1.10    --  -90.00 -67.00  82.53   80
 66  ω   -143.00-109.00   0.50    1.10    --  -90.00 -75.00-117.76   68
 67  ω    -99.00 -73.00   0.50    1.10    --  -90.00 -71.00  36.94   52
 68  ω    -96.00 -70.00   0.50    1.10    --  -90.00 -77.00  27.13   52
 69  ω    -98.00 -72.00   0.50    1.10    --  -90.00 -77.00-150.00   52
 70  ω   -106.00 -73.00   0.50    1.10    --  -90.00 -70.00 -55.16   66
 71  ω   -130.00 -72.00   0.50    1.10    --  -90.00 -73.00   5.76  116
 72  ω   -104.00 -73.00   0.50    1.10    --  -90.00 -77.00 150.00   62
 73  ω   -149.00-123.00   0.50    1.10    --  -90.00 -70.00 -55.16   52
 74  ω   -109.00 -76.00   0.50    1.10    --  -90.00 -66.00  95.95   66
 75  ω   -108.00 -75.00   0.50    1.10    --  -90.00 -73.00-106.17   66
 76  ω    -98.00 -72.00   0.50    1.10    --  -90.00 -74.00 169.30   52
 77  ω   -109.00 -72.00   0.50    1.10    --  -90.00 -74.00 138.34   74
 78  ω   -141.00-116.00   0.50    1.10    --  -90.00 -73.00-165.87   50
 79  ω   -102.00 -76.00   0.50    1.10    --  -90.00 -65.00 -22.05   52
 80  ω   -109.00 -73.00   0.50    1.10    --  -90.00 -73.00-165.87   72
 81  ω   -142.00-103.00   0.50    1.10    --  -90.00 -74.00 169.30   78
 82  ω    -98.00 -72.00   0.50    1.10    --  -90.00 -77.00 -90.00   52
 83  ω   -105.00 -75.00   0.50    1.10    --  -90.00 -70.00-142.56   60
 84  ω    -97.00 -71.00   0.50    1.10    --  -90.00 -75.00 -98.16   52
 85  ω    -97.00 -71.00   0.50    1.10    --  -90.00 -77.00  90.00   52
 86  ω     93.00 154.00   0.50    1.10    --  111.50  77.00  90.00  122
 87  ω     92.00 135.00   0.50    1.10    --  111.50  77.00 -30.00   86
 88  ω     56.00 106.00   0.50    1.10    --  111.50 -94.00 150.00  100
 89  ω     99.00 148.00   0.50    1.10    --  111.50  61.00 -30.00   98
 90  ω     43.00  92.00   0.50    1.10    --  111.50-125.00 -30.00   98
 91  ω     97.00 178.00   0.50    1.10    --  111.50  77.00  30.00  162
 92  ω    130.00 177.00   0.50    1.10    --  111.50  77.00 120.00   94
 93  ω    147.00 173.00   0.50    1.10    --  111.50  61.00 -60.00   52
 94  ω     99.00 124.00   0.50    1.10    --  111.50  61.00 -60.00   50
 95  ω     92.00 125.00   0.50    1.10    --  111.50  77.00 120.00   66
 96  ω     73.00 105.00   0.50    1.10    --  111.50 -94.00  30.00   64
 97  ω     41.00  87.00   0.50    1.10    --  111.50 -77.00   0.00   92
 98  ω     73.00 104.00   0.50    1.10    --  111.50 -94.00  90.00   62
 99  ω     41.00  67.00   0.50    1.10    --  111.50 -94.00  90.00   52
100  ω    129.00 157.00   0.50    1.10    --  111.50 125.00  30.00   56
101  ω     99.00 151.00   0.50    1.10    --  111.50  61.00  90.00  104
102  ω     97.00 176.00   0.50    1.10    --  111.50  77.00-180.00  158
103  ω    143.00 177.00   0.50    1.10    --  111.50  77.00 -60.00   68
104  ω    106.00 132.00   0.50    1.10    --  111.50  45.00 -30.00   52
105  ω    108.00 154.00   0.50    1.10    --  111.50  30.00 150.00   92
106  ω     95.00 121.00   0.50    1.10    --  111.50  77.00 -60.00   52
107  ω     86.00 111.00   0.50    1.10    --  111.50-125.00 -60.00   50
108  ω     45.00  70.00   0.50    1.10    --  111.50-125.00 -60.00   50
109  ω    105.00 131.00   0.50    1.10    --  111.50  61.00 -90.00   52
110  ω    141.00 174.00   0.50    1.10    --  111.50  61.00 -90.00   66
111  ω     84.00 111.00   0.50    1.10    --  111.50-125.00   0.00   54
112  ω    123.00 168.00   0.50    1.10    --  111.50  45.00 150.00   90
113  ω     41.00  66.00   0.50    1.10    --  111.50 -61.00 -60.00   50
114  ω     55.00 101.00   0.50    1.10    --  111.50 -94.00 -30.00   92
115  ω     43.00  69.00   0.50    1.10    --  111.50-125.00   0.00   52
116  ω     60.00 101.00   0.50    1.10    --  111.50 -94.00-150.00   82
117  ω    117.00 176.00   0.50    1.10    --  111.50  15.00  30.00  118
118  ω    102.00 137.00   0.50    1.10    --  111.50  61.00-120.00   70
119  ω    136.00 173.00   0.50    1.10    --  111.50  77.00-120.00   74
120  ω     78.00 104.00   0.50    1.10    --  111.50 -94.00 120.00   52
121  ω    105.00 131.00   0.50    1.10    --  111.50 125.00-180.00   52
122  ω    121.00 153.00   0.50    1.10    --  111.50 125.00-120.00   64
123  ω     41.00  71.00   0.50    1.10    --  111.50 -94.00 120.00   60
124  ω     93.00 120.00   0.50    1.10    --  111.50  77.00-120.00   54
125  ω     76.00 105.00   0.50    1.10    --  111.50 -94.00-180.00   58
126  ω     50.00  75.00   0.50    1.10    --  111.50 -94.00-180.00   50
127  ω     67.00 111.00   0.50    1.10    --  111.50-125.00  30.00   88
128  ω     42.00  68.00   0.50    1.10    --  111.50 -77.00-180.00   52
129  ω     42.00  69.00   0.50    1.10    --  111.50 -61.00 150.00   54
130  ω     45.00  70.00   0.50    1.10    --  111.50 -61.00 120.00   50
131  ω     98.00 147.00   0.50    1.10    --  111.50  61.00  30.00   98
132  ω    131.00 159.00   0.50    1.10    --  111.50  45.00  60.00   56
133  ω     41.00  68.00   0.50    1.10    --  111.50 -61.00-180.00   54
134  ω     41.00  77.00   0.50    1.10    --  111.50 -94.00-120.00   72
135  ω     62.00  96.00   0.50    1.10    --  111.50 -77.00  30.00   68
136  ω     51.00  77.00   0.50    1.10    --  111.50 -79.00 -60.32   52
137  ω    124.00 177.00   0.50    1.10    --  111.50  77.00  60.00  106
138  ω    102.00 153.00   0.50    1.10    --  111.50  61.00   0.00  102
139  ω     75.00 100.00   0.50    1.10    --  111.50 -77.00  90.00   50
140  ω     92.00 120.00   0.50    1.10    --  111.50  77.00  60.00   56
141  ω    146.00 171.00   0.50    1.10    --  111.50  30.00 -60.00   50
142  ω     93.00 156.00   0.50    1.10    --  111.50  77.00-150.00  126
143  ω    110.00 141.00   0.50    1.10    --  111.50  30.00 -60.00   62
144  ω    100.00 177.00   0.50    1.10    --  111.50  61.00-150.00  154
145  ω     44.00  69.00   0.50    1.10    --  111.50 -77.00  90.00   50
146  ω     78.00 104.00   0.50    1.10    --  111.50 -94.00  60.00   52
147  ω    148.00 177.00   0.50    1.10    --  111.50  77.00   0.00   58
148  ω     93.00 130.00   0.50    1.10    --  111.50  77.00   0.00   74
149  ω    141.00 176.00   0.50    1.10    --  111.50  45.00  90.00   70
150  ω    134.00 161.00   0.50    1.10    --  111.50 125.00 -90.00   54
151  ω    145.00 171.00   0.50    1.10    --  111.50  45.00-180.00   52
152  ω    107.00 139.00   0.50    1.10    --  111.50  45.00-180.00   64
153  ω     79.00 105.00   0.50    1.10    --  111.50 -94.00 -90.00   52
154  ω     43.00  69.00   0.50    1.10    --  111.50 -94.00 -90.00   52
155  ω     75.00 100.00   0.50    1.10    --  111.50 -77.00 -30.00   50
156  ω     42.00  68.00   0.50    1.10    --  111.50 -77.00 -30.00   52
157  ω    131.00 174.00   0.50    1.10    --  111.50  77.00 150.00   86
158  ω     75.00 100.00   0.50    1.10    --  111.50 -77.00-150.00   50
159  ω     92.00 118.00   0.50    1.10    --  111.50  77.00 150.00   52
160  ω    111.00 164.00   0.50    1.10    --  111.50  30.00 -90.00  106
161  ω     93.00 143.00   0.50    1.10    --  111.50  77.00 -90.00  100
162  ω     82.00 108.00   0.50    1.10    --  111.50 -79.00 -60.32   52
163  ω     41.00  68.00   0.50    1.10    --  111.50 -94.00  60.00   54
164  ω    -68.00 -43.00   0.50    1.10    --  -90.00  59.00 179.00   50
165  ω    135.00 161.00   0.50    1.10    --  111.50 125.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1485235000
_diffrn_orient_matrix_UB_12      0.1724377000
_diffrn_orient_matrix_UB_13      -0.0254529000
_diffrn_orient_matrix_UB_21      0.0390369000
_diffrn_orient_matrix_UB_22      0.0658024000
_diffrn_orient_matrix_UB_23      0.0727798000
_diffrn_orient_matrix_UB_31      0.1224419000
_diffrn_orient_matrix_UB_32      0.0604520000
_diffrn_orient_matrix_UB_33      -0.0783995000
_diffrn_oxdiff_digest_od_ed      
;

;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.898
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              18
_reflns_limit_l_min              -18
_reflns_number_gt                8241
_reflns_number_total             8315
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.44.92a (Rigaku OD, 2025)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.92a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  
'olex2.refine 1.5-ac5-024 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.1462
_refine_diff_density_min         -0.0670
_refine_diff_density_rms         0.0177
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_d_res_high            0.7830
_refine_ls_d_res_low             14.0102
_refine_ls_extinction_coef       0.0039(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.3208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     938
_refine_ls_number_reflns         8315
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0143
_refine_ls_R_factor_gt           0.0142
_refine_ls_restrained_S_all      1.3208
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+0.0128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0377
_refine_special_details          
;
Refinement using NoSpherA2, an implementation of
NOn-SPHERical Atom-form-factors in Olex2.
Please cite:
F. Kleemiss et al. Chem. Sci. DOI 10.1039/D0SC05526C - 2021
NoSpherA2 implementation of HAR makes use of
tailor-made aspherical atomic form factors calculated
on-the-fly from a Hirshfeld-partitioned electron density (ED) - not from
spherical-atom form factors.

The ED is calculated from a gaussian basis set single determinant SCF
wavefunction - either Hartree-Fock or DFT using selected funtionals
 - for a fragment of the crystal.
This fragment can be embedded in an electrostatic crystal field by employing cluster charges
or modelled using implicit solvation models, depending on the software used.
The following options were used:
   SOFTWARE:       ORCA 5.0
   PARTITIONING:   NoSpherA2
   INT ACCURACY:   Normal
   METHOD:         M062X
   BASIS SET:      def2-SVP
   CHARGE:         0
   MULTIPLICITY:   1
   DATE:           2025-06-09_11-10-07
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
O1 O 0.32898(7) 0.35007(6) 0.62823(4) 0.03931(13) Uani 1.000000 .
O2 O 0.87480(7) 0.39731(7) 0.79521(4) 0.04551(14) Uani 1.000000 .
C1 C 0.25183(9) 0.47318(8) 0.66489(5) 0.02976(14) Uani 1.000000 .
C2 C 0.09922(9) 0.62606(9) 0.63445(5) 0.02862(14) Uani 1.000000 .
C3 C 0.01127(10) 0.66106(10) 0.56029(5) 0.03496(16) Uani 1.000000 .
H3 H 0.0522(14) 0.5716(13) 0.5140(8) 0.062(3) Uani 1.000000 .
C4 C -0.13127(10) 0.81447(10) 0.54610(6) 0.03745(16) Uani 1.000000 .
H4 H -0.2032(14) 0.8470(14) 0.4879(8) 0.068(3) Uani 1.000000 .
C5 C -0.18256(9) 0.92601(10) 0.60669(5) 0.03485(15) Uani 1.000000 .
H5 H -0.2954(12) 1.0434(12) 0.5963(9) 0.065(3) Uani 1.000000 .
C6 C -0.09118(9) 0.89047(9) 0.68119(5) 0.03073(14) Uani 1.000000 .
H6 H -0.1331(12) 0.9801(12) 0.7281(7) 0.055(2) Uani 1.000000 .
C7 C 0.05120(8) 0.73921(8) 0.69485(5) 0.02638(13) Uani 1.000000 .
C8 C 0.17108(8) 0.66248(8) 0.76673(5) 0.02530(13) Uani 1.000000 .
C9 C 0.19291(8) 0.73028(9) 0.83388(5) 0.02678(13) Uani 1.000000 .
C10 C 0.31272(9) 0.61580(9) 0.89576(5) 0.02921(14) Uani 1.000000 .
H10 H 0.3251(12) 0.6561(13) 0.9541(7) 0.053(3) Uani 1.000000 .
C11 C 0.43134(9) 0.45866(9) 0.87710(5) 0.03036(14) Uani 1.000000 .
H11 H 0.5351(12) 0.3826(13) 0.9202(7) 0.060(3) Uani 1.000000 .
C12 C 0.43479(9) 0.40757(8) 0.79532(5) 0.02865(14) Uani 1.000000 .
C13 C 0.29091(8) 0.50240(8) 0.74897(5) 0.02679(13) Uani 1.000000 .
C14 C 0.76306(8) 0.53946(9) 0.78771(5) 0.03336(15) Uani 1.000000 .
C15 C 0.63672(8) 0.62680(9) 0.71880(5) 0.03004(14) Uani 1.000000 .
C16 C 0.61358(9) 0.56256(9) 0.65085(5) 0.03227(15) Uani 1.000000 .
C17 C 0.49526(9) 0.67957(10) 0.58917(5) 0.03456(16) Uani 1.000000 .
H17 H 0.4790(13) 0.6405(14) 0.5285(7) 0.061(3) Uani 1.000000 .
C18 C 0.38094(9) 0.83607(9) 0.61038(5) 0.03411(15) Uani 1.000000 .
H18 H 0.2818(13) 0.9164(12) 0.5647(8) 0.060(3) Uani 1.000000 .
C19 C 0.37855(9) 0.88407(9) 0.69358(5) 0.03107(14) Uani 1.000000 .
C20 C 0.52220(8) 0.78538(8) 0.74048(5) 0.02915(14) Uani 1.000000 .
C21 C 0.57506(9) 0.80672(9) 0.82218(5) 0.03005(14) Uani 1.000000 .
C22 C 0.51291(9) 0.93932(10) 0.86915(6) 0.03617(16) Uani 1.000000 .
H22 H 0.4005(13) 1.0511(12) 0.8519(8) 0.064(3) Uani 1.000000 .
C23 C 0.60280(10) 0.92660(11) 0.93918(6) 0.04077(17) Uani 1.000000 .
H23 H 0.5561(15) 1.0337(14) 0.9753(8) 0.071(3) Uani 1.000000 .
C24 C 0.75059(10) 0.78438(11) 0.96278(6) 0.04102(18) Uani 1.000000 .
H24 H 0.8177(14) 0.7782(15) 1.0177(8) 0.073(3) Uani 1.000000 .
C25 C 0.81127(10) 0.64923(10) 0.91677(6) 0.03810(17) Uani 1.000000 .
H25 H 0.9281(12) 0.5327(12) 0.9346(8) 0.066(3) Uani 1.000000 .
C26 C 0.72219(8) 0.66270(9) 0.84802(5) 0.03180(15) Uani 1.000000 .
C27 C 0.12788(9) 0.91741(9) 0.82917(6) 0.03276(15) Uani 1.000000 .
H27a H -0.0112(12) 0.9817(13) 0.8304(9) 0.059(3) Uani 1.000000 .
H27b H 0.1586(14) 0.9331(13) 0.8940(7) 0.058(3) Uani 1.000000 .
C28 C 0.21324(9) 1.00776(9) 0.73694(6) 0.03554(16) Uani 1.000000 .
H28a H 0.1240(12) 1.0690(12) 0.6837(8) 0.060(3) Uani 1.000000 .
H28b H 0.2280(14) 1.1059(13) 0.7569(9) 0.063(3) Uani 1.000000 .
C29 C 0.68118(10) 0.37568(10) 0.65613(6) 0.03780(17) Uani 1.000000 .
H29a H 0.6520(14) 0.3550(14) 0.5945(8) 0.062(3) Uani 1.000000 .
H29b H 0.8200(12) 0.3139(14) 0.6556(8) 0.062(3) Uani 1.000000 .
C30 C 0.59813(10) 0.28543(9) 0.74941(6) 0.03600(17) Uani 1.000000 .
H30a H 0.6897(12) 0.2192(13) 0.8002(8) 0.058(3) Uani 1.000000 .
H30b H 0.5755(14) 0.1885(12) 0.7308(7) 0.054(3) Uani 1.000000 .
O3 O 0.81522(7) 0.61973(6) 0.19666(4) 0.03897(12) Uani 1.000000 .
O4 O 0.07503(6) 0.66964(6) 0.33979(4) 0.03310(11) Uani 1.000000 .
C31 C 0.82970(9) 0.47538(9) 0.20925(5) 0.03000(14) Uani 1.000000 .
C32 C 0.95566(9) 0.34495(9) 0.15443(5) 0.03062(14) Uani 1.000000 .
C33 C 1.08400(9) 0.35647(11) 0.08141(6) 0.03750(17) Uani 1.000000 .
H33 H 1.1035(15) 0.4717(13) 0.0585(8) 0.066(3) Uani 1.000000 .
C34 C 1.18222(10) 0.21773(11) 0.03803(6) 0.04331(19) Uani 1.000000 .
H34 H 1.2811(14) 0.2259(16) -0.0216(9) 0.082(4) Uani 1.000000 .
C35 C 1.15066(10) 0.07270(11) 0.06920(6) 0.04111(17) Uani 1.000000 .
H35 H 1.2304(14) -0.0362(14) 0.0370(8) 0.074(3) Uani 1.000000 .
C36 C 1.02165(9) 0.06126(10) 0.14431(6) 0.03431(15) Uani 1.000000 .
H36 H 1.0008(12) -0.0529(11) 0.1683(7) 0.055(3) Uani 1.000000 .
C37 C 0.92327(8) 0.19906(9) 0.18722(5) 0.02819(14) Uani 1.000000 .
C38 C 0.78089(8) 0.22781(8) 0.26723(5) 0.02514(13) Uani 1.000000 .
C39 C 0.69033(8) 0.13028(8) 0.31754(5) 0.02549(13) Uani 1.000000 .
C40 C 0.56942(9) 0.19127(8) 0.39480(5) 0.02724(14) Uani 1.000000 .
H40 H 0.5066(12) 0.1136(12) 0.4420(7) 0.054(3) Uani 1.000000 .
C41 C 0.51302(9) 0.35583(8) 0.40644(5) 0.02829(14) Uani 1.000000 .
H41 H 0.4071(13) 0.3997(13) 0.4626(7) 0.057(3) Uani 1.000000 .
C42 C 0.57757(8) 0.46701(8) 0.34105(5) 0.02678(14) Uani 1.000000 .
C43 C 0.72444(8) 0.39361(8) 0.28022(5) 0.02614(13) Uani 1.000000 .
C44 C 0.15383(8) 0.53619(8) 0.31314(5) 0.02472(13) Uani 1.000000 .
C45 C 0.30106(8) 0.49472(7) 0.23585(4) 0.02309(12) Uani 1.000000 .
C46 C 0.39533(8) 0.58880(8) 0.18746(5) 0.02515(13) Uani 1.000000 .
C47 C 0.51861(9) 0.52449(9) 0.11215(5) 0.02765(14) Uani 1.000000 .
H47 H 0.5902(12) 0.5954(12) 0.0675(7) 0.051(2) Uani 1.000000 .
C48 C 0.56979(9) 0.35942(9) 0.10289(5) 0.02705(13) Uani 1.000000 .
H48 H 0.6796(12) 0.3070(13) 0.0506(7) 0.051(2) Uani 1.000000 .
C49 C 0.50210(8) 0.24967(8) 0.16809(5) 0.02437(13) Uani 1.000000 .
C50 C 0.35352(8) 0.32661(7) 0.22797(4) 0.02226(12) Uani 1.000000 .
C51 C 0.24306(8) 0.25529(8) 0.30129(5) 0.02315(13) Uani 1.000000 .
C52 C 0.23952(9) 0.09777(8) 0.32445(5) 0.02811(13) Uani 1.000000 .
H52 H 0.3260(13) 0.0021(12) 0.2882(7) 0.052(2) Uani 1.000000 .
C53 C 0.11621(9) 0.06747(9) 0.39748(5) 0.03218(14) Uani 1.000000 .
H53 H 0.1090(14) -0.0562(11) 0.4161(7) 0.059(3) Uani 1.000000 .
C54 C -0.00186(9) 0.19236(9) 0.44704(5) 0.03321(15) Uani 1.000000 .
H54 H -0.0984(13) 0.1653(14) 0.5039(7) 0.066(3) Uani 1.000000 .
C55 C 0.00030(9) 0.35178(9) 0.42382(5) 0.02994(14) Uani 1.000000 .
H55 H -0.0919(12) 0.4513(12) 0.4619(8) 0.061(3) Uani 1.000000 .
C56 C 0.12296(8) 0.38039(8) 0.35152(5) 0.02429(12) Uani 1.000000 .
C57 C 0.68762(9) -0.00834(8) 0.28133(6) 0.03021(14) Uani 1.000000 .
H57a H 0.8131(12) -0.1106(11) 0.2698(7) 0.050(3) Uani 1.000000 .
H57b H 0.6063(13) -0.0639(12) 0.3363(7) 0.053(3) Uani 1.000000 .
C58 C 0.60970(9) 0.06169(8) 0.18413(5) 0.02949(14) Uani 1.000000 .
H58a H 0.5362(12) -0.0096(11) 0.1828(8) 0.052(3) Uani 1.000000 .
H58b H 0.7132(12) 0.0394(12) 0.1235(7) 0.050(2) Uani 1.000000 .
C59 C 0.39525(10) 0.72518(8) 0.22641(5) 0.03085(15) Uani 1.000000 .
H59a H 0.4713(14) 0.7855(12) 0.1737(7) 0.054(3) Uani 1.000000 .
H59b H 0.2659(14) 0.8200(12) 0.2402(7) 0.055(3) Uani 1.000000 .
C60 C 0.47263(10) 0.65482(9) 0.32406(6) 0.03275(15) Uani 1.000000 .
H60a H 0.3676(13) 0.6821(13) 0.3836(7) 0.058(3) Uani 1.000000 .
H60b H 0.5503(14) 0.7208(12) 0.3226(8) 0.062(3) Uani 1.000000 .


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 1.2185(8) . ?
O2 C14 1.2156(9) . ?
C1 C2 1.4861(10) . ?
C1 C13 1.4895(9) . ?
C2 C3 1.3817(10) . ?
C2 C7 1.4057(9) . ?
C3 C4 1.3987(11) . ?
C4 C5 1.3917(11) . ?
C5 C6 1.4051(10) . ?
C6 C7 1.3868(9) . ?
C7 C8 1.4864(9) . ?
C8 C9 1.3979(9) . ?
C8 C13 1.4133(9) . ?
C9 C10 1.4083(9) . ?
C9 C27 1.5137(10) . ?
C10 C11 1.3949(10) . ?
C11 C12 1.4022(10) . ?
C12 C13 1.3935(9) . ?
C12 C30 1.5115(9) . ?
C14 C15 1.4900(9) . ?
C14 C26 1.4912(11) . ?
C15 C16 1.3916(11) . ?
C15 C20 1.4110(10) . ?
C16 C17 1.4039(10) . ?
C16 C29 1.5076(10) . ?
C17 C18 1.3939(11) . ?
C18 C19 1.4097(11) . ?
C19 C20 1.3989(9) . ?
C19 C28 1.5113(10) . ?
C20 C21 1.4869(10) . ?
C21 C22 1.3878(11) . ?
C21 C26 1.4066(9) . ?
C22 C23 1.4058(11) . ?
C23 C24 1.3955(12) . ?
C24 C25 1.3996(12) . ?
C25 C26 1.3822(10) . ?
C27 C28 1.5845(11) . ?
C29 C30 1.5832(11) . ?
O3 C31 1.2201(9) . ?
O4 C44 1.2186(8) . ?
C31 C32 1.4882(10) . ?
C31 C43 1.4890(10) . ?
C32 C33 1.3806(11) . ?
C32 C37 1.4065(10) . ?
C33 C34 1.3975(12) . ?
C34 C35 1.3948(13) . ?
C35 C36 1.4016(11) . ?
C36 C37 1.3873(10) . ?
C37 C38 1.4837(10) . ?
C38 C39 1.3970(10) . ?
C38 C43 1.4112(9) . ?
C39 C40 1.4072(10) . ?
C39 C57 1.5138(9) . ?
C40 C41 1.3937(9) . ?
C41 C42 1.4029(10) . ?
C42 C43 1.3893(10) . ?
C42 C60 1.5079(9) . ?
C44 C45 1.4887(9) . ?
C44 C56 1.4867(9) . ?
C45 C46 1.3925(9) . ?
C45 C50 1.4121(8) . ?
C46 C47 1.4032(10) . ?
C46 C59 1.5076(9) . ?
C47 C48 1.3942(10) . ?
C48 C49 1.4085(10) . ?
C49 C50 1.3981(9) . ?
C49 C58 1.5128(9) . ?
C50 C51 1.4825(9) . ?
C51 C52 1.3848(9) . ?
C51 C56 1.4058(9) . ?
C52 C53 1.3978(11) . ?
C53 C54 1.3942(10) . ?
C54 C55 1.3964(10) . ?
C55 C56 1.3831(10) . ?
C57 C58 1.5853(10) . ?
C59 C60 1.5889(10) . ?

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 O1 126.96(6) . . ?
C13 C1 O1 127.34(7) . . ?
C13 C1 C2 105.69(5) . . ?
C3 C2 C1 128.68(7) . . ?
C7 C2 C1 108.94(6) . . ?
C7 C2 C3 122.38(7) . . ?
C4 C3 C2 118.19(7) . . ?
C5 C4 C3 120.05(7) . . ?
C6 C5 C4 121.41(7) . . ?
C7 C6 C5 118.66(7) . . ?
C6 C7 C2 119.29(6) . . ?
C8 C7 C2 108.52(6) . . ?
C8 C7 C6 132.17(6) . . ?
C9 C8 C7 131.13(6) . . ?
C13 C8 C7 108.09(5) . . ?
C13 C8 C9 120.16(6) . . ?
C10 C9 C8 115.50(6) . . ?
C27 C9 C8 123.91(6) . . ?
C27 C9 C10 119.15(6) . . ?
C11 C10 C9 122.13(6) . . ?
C12 C11 C10 120.81(6) . . ?
C13 C12 C11 115.36(6) . . ?
C30 C12 C11 121.12(6) . . ?
C30 C12 C13 122.12(6) . . ?
C8 C13 C1 108.76(6) . . ?
C12 C13 C1 128.04(6) . . ?
C12 C13 C8 122.38(6) . . ?
C15 C14 O2 128.10(7) . . ?
C26 C14 O2 126.51(7) . . ?
C26 C14 C15 105.38(6) . . ?
C16 C15 C14 128.24(6) . . ?
C20 C15 C14 108.92(6) . . ?
C20 C15 C16 122.36(6) . . ?
C17 C16 C15 115.52(7) . . ?
C29 C16 C15 121.98(7) . . ?
C29 C16 C17 121.27(7) . . ?
C18 C17 C16 120.74(7) . . ?
C19 C18 C17 122.06(7) . . ?
C20 C19 C18 115.46(7) . . ?
C28 C19 C18 119.06(6) . . ?
C28 C19 C20 124.06(7) . . ?
C19 C20 C15 120.20(7) . . ?
C21 C20 C15 108.21(6) . . ?
C21 C20 C19 131.25(6) . . ?
C22 C21 C20 132.37(7) . . ?
C26 C21 C20 108.37(6) . . ?
C26 C21 C22 119.14(7) . . ?
C23 C22 C21 118.53(7) . . ?
C24 C23 C22 121.74(8) . . ?
C25 C24 C23 119.71(8) . . ?
C26 C25 C24 118.20(7) . . ?
C21 C26 C14 108.95(6) . . ?
C25 C26 C14 128.36(7) . . ?
C25 C26 C21 122.65(7) . . ?
C28 C27 C9 112.53(6) . . ?
C27 C28 C19 111.96(6) . . ?
C30 C29 C16 112.12(6) . . ?
C29 C30 C12 112.68(6) . . ?
C32 C31 O3 126.59(7) . . ?
C43 C31 O3 127.81(7) . . ?
C43 C31 C32 105.59(6) . . ?
C33 C32 C31 128.61(7) . . ?
C37 C32 C31 108.83(6) . . ?
C37 C32 C33 122.55(7) . . ?
C34 C33 C32 117.90(8) . . ?
C35 C34 C33 120.20(8) . . ?
C36 C35 C34 121.49(8) . . ?
C37 C36 C35 118.48(8) . . ?
C36 C37 C32 119.36(7) . . ?
C38 C37 C32 108.51(6) . . ?
C38 C37 C36 132.12(7) . . ?
C39 C38 C37 131.03(6) . . ?
C43 C38 C37 108.19(6) . . ?
C43 C38 C39 120.21(6) . . ?
C40 C39 C38 115.66(6) . . ?
C57 C39 C38 123.68(6) . . ?
C57 C39 C40 119.22(6) . . ?
C41 C40 C39 122.09(7) . . ?
C42 C41 C40 120.53(7) . . ?
C43 C42 C41 115.82(6) . . ?
C60 C42 C41 120.95(6) . . ?
C60 C42 C43 121.90(6) . . ?
C38 C43 C31 108.81(6) . . ?
C42 C43 C31 128.36(6) . . ?
C42 C43 C38 122.16(6) . . ?
C45 C44 O4 127.35(6) . . ?
C56 C44 O4 127.00(6) . . ?
C56 C44 C45 105.65(5) . . ?
C46 C45 C44 128.08(6) . . ?
C50 C45 C44 108.87(5) . . ?
C50 C45 C46 122.28(6) . . ?
C47 C46 C45 115.32(6) . . ?
C59 C46 C45 122.25(6) . . ?
C59 C46 C47 120.95(6) . . ?
C48 C47 C46 120.87(6) . . ?
C49 C48 C47 122.13(6) . . ?
C50 C49 C48 115.43(6) . . ?
C58 C49 C48 119.24(6) . . ?
C58 C49 C50 123.88(6) . . ?
C49 C50 C45 120.39(6) . . ?
C51 C50 C45 107.96(5) . . ?
C51 C50 C49 130.97(6) . . ?
C52 C51 C50 131.85(6) . . ?
C56 C51 C50 108.79(5) . . ?
C56 C51 C52 119.36(6) . . ?
C53 C52 C51 118.92(7) . . ?
C54 C53 C52 121.20(7) . . ?
C55 C54 C53 120.23(7) . . ?
C56 C55 C54 118.10(6) . . ?
C51 C56 C44 108.71(6) . . ?
C55 C56 C44 129.11(6) . . ?
C55 C56 C51 122.18(6) . . ?
C58 C57 C39 111.82(6) . . ?
C57 C58 C49 112.32(5) . . ?
C60 C59 C46 112.79(5) . . ?
C59 C60 C42 112.46(5) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.770
_oxdiff_exptl_absorpt_empirical_full_min 0.678
