Molecular tuning of the crystallization-induced emission enhancement of diphenyl-dibenzofulvene luminogens.
Abdollahi, Maryam F.; You, Jian; Wang, Tao; Zhao, Yuming; Chemical communications (Cambridge, England) 57 (2021) 484–487; doi:10.1039/d0cc07013k

data_7127550
_publ_section_title
;
 Molecular tuning of the crystallization-induced emission enhancement of
 diphenyl-dibenzofulvene luminogens.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1039/d0cc07013k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C40 H30 O2'
_chemical_formula_weight         542.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-17 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                109.070(2)
_cell_angle_beta                 102.4420(10)
_cell_angle_gamma                90.3910(10)
_cell_formula_units_Z            2
_cell_length_a                   9.72870(10)
_cell_length_b                   10.5757(2)
_cell_length_c                   15.2022(3)
_cell_measurement_reflns_used    37178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0300
_cell_measurement_theta_min      3.1510
_cell_volume                     1438.50(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     28.00 120.00   0.50    0.84    --   47.95  71.00 -47.00  184
  2  \w     76.00 167.00   0.50    5.00    --   94.00  66.00 -82.20  182
  3  \w    144.00 175.00   0.50    5.00    --  107.75  77.00 -30.00   62
  4  \w    129.00 173.00   0.50    5.00    --  107.75  61.00 -90.00   88
  5  \w    122.00 148.00   0.50    5.00    --  107.75  61.00 -60.00   52
  6  \w    126.00 173.00   0.50    5.00    --  107.75  77.00-120.00   94
  7  \w    133.00 170.00   0.50    5.00    --  107.75  30.00-180.00   74
  8  \w    120.00 146.00   0.50    5.00    --  107.75  77.00-150.00   52
  9  \w     91.00 178.00   0.50    5.00    --  106.00  56.00-175.03  174
 10  \w     98.00 123.00   0.50    5.00    --  107.75  61.00 -90.00   50
 11  \w     93.00 118.00   0.50    5.00    --  107.75  61.00 -60.00   50
 12  \w     88.00 178.00   0.50    5.00    --  107.75  71.00 -47.00  180
 13  \w    126.00 152.00   0.50    5.00    --  107.75  61.00  30.00   52
 14  \w    107.00 177.00   0.50    5.00    --  107.75  45.00   0.00  140
 15  \w    122.00 169.00   0.50    5.00    --  107.75  77.00 120.00   94
 16  \w    135.00 161.00   0.50    5.00    --  107.75  61.00 150.00   52
 17  \w     91.00 178.00   0.50    5.00    --  107.75  61.00  60.00  174
 18  \w     97.00 157.00   0.50    5.00    --  107.75  61.00  90.00  120
 19  \w     91.00 178.00   0.50    5.00    --  107.75  61.00   0.00  174
 20  \w     95.00 147.00   0.50    5.00    --  107.75  61.00-120.00  104
 21  \w     91.00 176.00   0.50    5.00    --  107.75  68.00-165.23  170
 22  \w     85.00 178.00   0.50    5.00    --  107.75  77.00   0.00  186
 23  \w     85.00 178.00   0.50    5.00    --  107.75  77.00 150.00  186
 24  \w     85.00 178.00   0.50    5.00    --  107.75  77.00  60.00  186
 25  \w     87.00 147.00   0.50    5.00    --  107.75  77.00 -90.00  120
 26  \w     85.00 174.00   0.50    5.00    --  107.75  77.00 -60.00  178
 27  \w     91.00 120.00   0.50    5.00    --  107.75  61.00  30.00   58
 28  \w     85.00 114.00   0.50    5.00    --  107.75  77.00 -30.00   58
 29  \w     88.00 178.00   0.50    5.00    --  107.75  77.00  30.00  180
 30  \w     91.00 120.00   0.50    5.00    --  107.75  61.00 150.00   58
 31  \w     92.00 157.00   0.50    5.00    --  107.75  61.00 120.00  130
 32  \w     87.00 114.00   0.50    5.00    --  107.75  77.00 120.00   54
 33  \w     86.00 166.00   0.50    5.00    --  107.75  77.00  90.00  160
 34  \w     77.00 170.00   0.50    5.00    --   98.00  73.00 156.11  186
 35  \w     90.00 131.00   0.50    5.00    --  107.75 -77.00 -30.00   82
 36  \w     76.00 112.00   0.50    5.00    --  107.75-125.00 -30.00   72
 37  \w     81.00 106.00   0.50    5.00    --  107.75 -94.00 -60.00   50
 38  \w     77.00 108.00   0.50    5.00    --  107.75-125.00 -60.00   62
 39  \w    106.00 131.00   0.50    5.00    --  107.75 -77.00-120.00   50
 40  \w     76.00 106.00   0.50    5.00    --  107.75 -94.00-150.00   60
 41  \w     36.00  69.00   0.50    5.00    --  107.75 -77.00-120.00   66
 42  \w     41.00  76.00   0.50    5.00    --  107.75 -61.00-180.00   70
 43  \w     45.00  71.00   0.50    5.00    --  107.75 -94.00-150.00   52
 44  \w     44.00 104.00   0.50    5.00    --  107.75 -94.00-180.00  120
 45  \w     35.00  98.00   0.50    5.00    --  107.75 -71.00-178.00  126
 46  \w     35.00  79.00   0.50    5.00    --  107.75 -61.00 -60.00   88
 47  \w     36.00 104.00   0.50    5.00    --  107.75 -94.00   0.00  136
 48  \w     81.00 106.00   0.50    5.00    --  107.75 -94.00  60.00   50
 49  \w     83.00 112.00   0.50    5.00    --  107.75-125.00 150.00   58
 50  \w     73.00 106.00   0.50    5.00    --  107.75 -94.00 150.00   66
 51  \w     50.00  76.00   0.50    5.00    --  107.75 -61.00  90.00   52
 52  \w     35.00 106.00   0.50    5.00    --  107.75 -94.00  30.00  142
 53  \w     39.00  65.00   0.50    5.00    --  107.75-125.00 -30.00   52
 54  \w     41.00  68.00   0.50    5.00    --  107.75-125.00 -60.00   54
 55  \w     40.00  70.00   0.50    5.00    --  107.75 -94.00 -60.00   60
 56  \w     35.00  66.00   0.50    5.00    --  107.75 -77.00 -30.00   62
 57  \w     35.00 131.00   0.50    5.00    --  107.75 -77.00  60.00  192
 58  \w     37.00  66.00   0.50    5.00    --  107.75 -94.00  60.00   58
 59  \w     35.00  79.00   0.50    5.00    --  107.75 -61.00  60.00   88
 60  \w     36.00  75.00   0.50    5.00    --  107.75-125.00 150.00   78
 61  \w     36.00  67.00   0.50    5.00    --  107.75 -94.00 150.00   62
 62  \w     37.00 131.00   0.50    0.84    --   58.00  73.00 168.94  188
 63  \w     48.00 143.00   0.50    0.84    --   70.00  76.00 116.96  190
 64  \w     48.00 143.00   0.50    0.84    --   70.00  76.00   2.64  190
 65  \w     86.00 115.00   0.50    5.00    --  107.75  77.00-120.00   58
 66  \w     85.00 111.00   0.50    5.00    --  107.75  77.00-150.00   52
 67  \w     30.00 126.00   0.50    0.84    --   54.00  80.00-109.57  192
 68  \w     32.00 126.00   0.50    0.84    --   54.00  76.00  -6.64  188
 69  \w     44.00 139.00   0.50    0.84    --   66.00  76.00  58.65  190
 70  \w     44.00 139.00   0.50    0.84    --   66.00  76.00  95.92  190
 71  \w     36.00 131.00   0.50    0.84    --   58.00  76.00  48.48  190
 72  \w     37.00 131.00   0.50    0.84    --   58.00  74.00 138.32  188
 73  \w     14.00  43.00   0.50    0.84    --   42.00  88.00 -79.54   58
 74  \w     37.00 131.00   0.50    0.84    --   58.00  74.00-161.57  188
 75  \w     39.00 135.00   0.50    0.84    --   62.00  77.00-158.65  192
 76  \w     36.00  73.00   0.50    5.00    --  107.75 -61.00-120.00   74
 77  \w      7.00  43.00   0.50    0.84    --   34.00  87.00  79.28   72
 78  \w     14.00  43.00   0.50    0.84    --   42.00  89.00  36.45   58
 79  \w    -14.00  29.00   0.50    0.84    --   18.00  96.00  -2.45   86
 80  \w     -5.00  34.00   0.50    0.84    --   26.00  94.00 -55.91   78
 81  \w    -14.00  28.00   0.50    0.84    --   18.00  97.00-111.67   84
 82  \w      8.00  39.00   0.50    0.84    --   38.00  92.00-171.64   62
 83  \w    -34.00  25.00   0.50    0.84    --  -47.95  37.00-120.00  118
 84  \w    -68.00  25.00   0.50    0.84    --  -47.95  71.00 -47.00  186
 85  \w    -18.00  29.00   0.50    0.84    --   14.00  96.00 108.27   94
 86  \w    -84.00 -13.00   0.50    5.00    --  -86.25  71.00 -47.00  142
 87  \w   -120.00 -28.00   0.50    0.84    --  -47.95 -71.00-178.00  184
 88  \w    -24.00  68.00   0.50    0.84    --   47.95 -71.00-178.00  184
 89  \w   -120.00 -25.00   0.50    0.84    --  -47.95 -77.00  90.00  190
 90  \w   -126.00 -30.00   0.50    0.84    --  -54.00 -80.00 -97.31  192
 91  \w   -126.00 -30.00   0.50    0.84    --  -54.00 -79.00 -42.63  192
 92  \w   -126.00 -31.00   0.50    0.84    --  -54.00 -77.00  76.23  190
 93  \w   -139.00 -42.00   0.50    0.84    --  -66.00 -79.00-104.73  194
 94  \w   -139.00 -47.00   0.50    0.84    --  -66.00 -68.00 -99.23  184
 95  \w   -139.00 -47.00   0.50    0.84    --  -66.00 -68.00 -52.33  184
 96  \w   -139.00 -44.00   0.50    0.84    --  -66.00 -74.00 -66.53  190
 97  \w   -146.00 -51.00   0.50    5.00    --  -74.00 -76.00 119.77  190
 98  \w   -151.00 -56.00   0.50    5.00    --  -78.00 -74.00  44.75  190
 99  \w   -146.00 -52.00   0.50    5.00    --  -74.00 -75.00-145.51  188
100  \w   -159.00 -66.00   0.50    5.00    --  -86.25 -71.00-178.00  186
101  \w   -151.00 -59.00   0.50    5.00    --  -78.00 -67.00-139.24  184
102  \w   -151.00 -56.00   0.50    5.00    --  -78.00 -75.00 -74.35  190
103  \w   -151.00 -57.00   0.50    5.00    --  -78.00 -72.00   0.54  188
104  \w   -151.00 -56.00   0.50    5.00    --  -78.00 -74.00 146.80  190
105  \w   -154.00 -59.00   0.50    5.00    --  -82.00 -76.00 -28.29  190
106  \w   -154.00 -59.00   0.50    5.00    --  -82.00 -76.00-157.16  190
107  \w   -154.00 -60.00   0.50    5.00    --  -82.00 -75.00  25.24  188
108  \w   -154.00 -60.00   0.50    5.00    --  -82.00 -74.00  -9.28  188
109  \w   -154.00 -61.00   0.50    5.00    --  -82.00 -72.00  30.60  186
110  \w   -159.00 -63.00   0.50    5.00    --  -86.25 -78.00 -69.20  192
111  \w   -159.00 -66.00   0.50    5.00    --  -86.25 -70.00 -50.78  186
112  \w   -159.00 -64.00   0.50    5.00    --  -86.25 -76.00 -97.94  190
113  \w   -159.00 -65.00   0.50    5.00    --  -86.25 -74.00 -54.86  188
114  \w   -159.00 -66.00   0.50    5.00    --  -86.25 -71.00 102.58  186
115  \w   -159.00 -66.00   0.50    5.00    --  -86.25 -70.00  70.79  186
116  \w   -159.00 -64.00   0.50    5.00    --  -86.25 -75.00 -82.56  190
117  \w   -159.00 -62.00   0.50    5.00    --  -86.25 -79.00-160.04  194
118  \w   -159.00 -68.00   0.50    5.00    --  -86.25 -65.00 -10.40  182
119  \w   -159.00 -68.00   0.50    5.00    --  -86.25 -66.00 114.62  182
120  \w   -159.00 -64.00   0.50    5.00    --  -86.25 -76.00  96.19  190
121  \w   -159.00 -63.00   0.50    5.00    --  -86.25 -77.00  60.00  192
122  \w   -159.00 -63.00   0.50    5.00    --  -86.25 -77.00 120.00  192
123  \w   -159.00 -65.00   0.50    5.00    --  -86.25 -74.00 171.14  188
124  \w   -159.00 -65.00   0.50    5.00    --  -86.25 -73.00 147.58  188
125  \w   -159.00 -67.00   0.50    5.00    --  -86.25 -69.00  13.53  184
126  \w   -159.00 -64.00   0.50    5.00    --  -86.25 -75.00-139.49  190
127  \w   -159.00 -65.00   0.50    5.00    --  -86.25 -74.00-119.55  188
128  \w   -159.00 -65.00   0.50    5.00    --  -86.25 -73.00-179.49  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1020013000
_diffrn_orient_matrix_UB_12      0.1058741000
_diffrn_orient_matrix_UB_13      0.0348603000
_diffrn_orient_matrix_UB_21      -0.0095699000
_diffrn_orient_matrix_UB_22      -0.0560682000
_diffrn_orient_matrix_UB_23      0.0803378000
_diffrn_orient_matrix_UB_31      0.1264327000
_diffrn_orient_matrix_UB_32      0.0978259000
_diffrn_orient_matrix_UB_33      0.0668682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.468
_diffrn_reflns_theta_min         3.161
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0830
_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/[\s^2^(Fo^2^)+(0.1485P)^2^+0.5444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5063
_reflns_number_total             6042
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07013k2.cif
_cod_data_source_block           mf63_4th
_cod_depositor_comments
'Adding full bibliography for 7127545--7127552.cif.'
_cod_database_code               7127550
_shelx_shelxl_version_number     2018/3
_diffrn_oxdiff_digest_frames
;
01f111939387de07d1598b7898e672326e173861321
;
_diffrn_oxdiff_digest_hkl
;
01a3226f3cb49845e2a8c84e3888c5a9d26cb9
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C21A-O1
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35C) = Uanis(C36C) = Uanis(C37C) = Uanis(C38C) = Uanis(C39C) =
Uanis(C40C)
Uanis(C24A) = Uanis(C23A)
Uanis(C24C) = Uanis(C23C)
4. Others
 1*[Sof(C23)+Sof(H23)+Sof(C24)+Sof(H24)+Sof(C25)+Sof(H25)+Sof(C26)+Sof(H26)+
 Sof(C27)+Sof(H27)+Sof(C22)]+1*[Sof(C23B)+Sof(H23B)+Sof(C22B)+Sof(C27B)+
 Sof(H27B)+Sof(C26B)+Sof(H26B)+Sof(C25B)+Sof(H25B)+Sof(C24B)+Sof(H24B)]+1*
 [Sof(C22A)+Sof(C27A)+Sof(H27A)+Sof(C26A)+Sof(H26A)+Sof(C25A)+Sof(H25A)+
 Sof(C24A)+Sof(H24A)+Sof(C23A)+Sof(H23A)]+1*[Sof(C22C)+Sof(H22C)+Sof(C23C)+
 Sof(H23C)+Sof(C24C)+Sof(C25C)+Sof(H25C)+Sof(C26C)+Sof(H26C)+Sof(C27C)+
 Sof(H27C)]=1 with esd of 0.001
 1*[Sof(C40)+Sof(H40)+Sof(C35)+Sof(C36)+Sof(H36)+Sof(C37)+Sof(H37)+Sof(C38)+
 Sof(H38)+Sof(C39)+Sof(H39)]+1*[Sof(C36A)+Sof(H36A)+Sof(C35A)+Sof(C40A)+
 Sof(H40A)+Sof(C39A)+Sof(H39A)+Sof(C38A)+Sof(H38A)+Sof(C37A)+Sof(H37A)]+1*
 [Sof(C36B)+Sof(H36B)+Sof(C35B)+Sof(C40B)+Sof(H40B)+Sof(C39B)+Sof(H39B)+
 Sof(C38B)+Sof(H38B)+Sof(C37B)+Sof(H37B)]+1*[Sof(C38C)+Sof(H38C)+Sof(C39C)+
 Sof(H39C)+Sof(C40C)+Sof(H40C)+Sof(C35C)+Sof(C36C)+Sof(H36C)+Sof(C37C)+
 Sof(H37C)]=1 with esd of 0.001
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C22)=FVAR(1)
 Sof(C23B)=Sof(H23B)=Sof(C22B)=Sof(C27B)=Sof(H27B)=Sof(C26B)=Sof(H26B)=
 Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=FVAR(2)
 Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(3)
 Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(3)
 Sof(C40)=Sof(H40)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=FVAR(4)
 Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(5)
 Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(5)
 Sof(C22A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=
 Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=FVAR(6)
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=
 Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=FVAR(7)
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(C40B)=Sof(H40B)=Sof(C39B)=Sof(H39B)=
 Sof(C38B)=Sof(H38B)=Sof(C37B)=Sof(H37B)=FVAR(8)
 Sof(C22C)=Sof(H22C)=Sof(C23C)=Sof(H23C)=Sof(C24C)=Sof(C25C)=Sof(H25C)=
 Sof(C26C)=Sof(H26C)=Sof(C27C)=Sof(H27C)=FVAR(9)
 Sof(C38C)=Sof(H38C)=Sof(C39C)=Sof(H39C)=Sof(C40C)=Sof(H40C)=Sof(C35C)=
 Sof(C36C)=Sof(H36C)=Sof(C37C)=Sof(H37C)=FVAR(10)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C21A(H21C,H21D), C34(H34A,H34B), C34A(H34C,H34D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C20(H20), C27A(H27A), C26A(H26A), C25A(H25A),
 C24A(H24A), C23A(H23A), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
 C29(H29), C31(H31), C32(H32), C33(H33), C36A(H36A), C40A(H40A), C39A(H39A),
 C38A(H38A), C37A(H37A), C40(H40), C36(H36), C37(H37), C38(H38), C39(H39),
 C23B(H23B), C27B(H27B), C26B(H26B), C25B(H25B), C24B(H24B), C22C(H22C),
 C23C(H23C), C25C(H25C), C26C(H26C), C27C(H27C), C36B(H36B), C40B(H40B),
 C39B(H39B), C38B(H38B), C37B(H37B), C38C(H38C), C39C(H39C), C40C(H40C),
 C36C(H36C), C37C(H37C)
5.c Fitted hexagon refined as free rotating group:
 C22A(C27A,C26A,C25A,C24A,C23A), C23(C24,C25,C26,C27,C22), C36A(C35A,C40A,C39A,
 C38A,C37A), C40(C35,C36,C37,C38,C39), C23B(C22B,C27B,C26B,C25B,C24B),
 C22C(C23C,C24C,C25C,C26C,C27C), C36B(C35B,C40B,C39B,C38B,C37B), C38C(C39C,C40C,
 C35C,C36C,C37C)
;
_shelx_res_checksum              53514
_shelx_hkl_checksum              83188
_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 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.720