Spin Dynamics of Quintet and Triplet States Resulting from Singlet Fission in Oriented Terrylenediimide and Quaterrylenediimide Films
Bae, Youn Jue; Zhao, Xingang; Kryzaniak, Matthew D.; Nagashima, Hiroki; Strzalka, Joseph; Zhang, Qingteng; Wasielewski, Michael R.; The Journal of Physical Chemistry C  (2020) –; doi:10.1021/acs.jpcc.0c03189

data_1557917
_publ_section_title
;
 Spin Dynamics of Quintet and Triplet States Resulting from Singlet
 Fission in Oriented Terrylenediimide and Quaterrylenediimide Films
;
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_paper_doi               10.1021/acs.jpcc.0c03189
_journal_year                    2020
_chemical_formula_moiety
'C49 H43 N2 O4, C52 H50 N2 O4, 2(C53.38 H53.4 N2 O4)'
_chemical_formula_sum            'C207.72 H199.72 N8 O16'
_chemical_formula_weight         3064.10
_chemical_name_systematic        TDIC15
_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     iterative
_audit_creation_date             2020-01-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                89.021(5)
_cell_angle_beta                 79.724(7)
_cell_angle_gamma                74.797(8)
_cell_formula_units_Z            1
_cell_length_a                   14.6569(14)
_cell_length_b                   15.3071(12)
_cell_length_c                   24.9808(12)
_cell_measurement_reflns_used    12193
_cell_measurement_temperature    250.01(10)
_cell_measurement_theta_max      61.9630
_cell_measurement_theta_min      1.9300
_cell_volume                     5319.1(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      250.01(10)
_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 1.000
_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    -16.00  35.00   0.50   10.00    --   26.00 -52.00 -50.36  102
  2  \w      8.00 109.00   0.50   40.00    --   79.64-116.00-107.00  202
  3  \w     77.00 136.00   0.50   40.00    --   79.64-163.00 103.00  118
  4  \w     27.00  63.00   0.50   40.00    --   79.64 -57.00 150.00   72
  5  \w      8.00  63.00   0.50   40.00    --   79.64 -57.00  60.00  110
  6  \w      7.00 101.00   0.50   40.00    --   79.64 -77.00  60.00  188
  7  \w     10.00  61.00   0.50   40.00    --   79.64 -57.00 -90.00  102
  8  \w     12.00 101.00   0.50   40.00    --   79.64 -77.00 -90.00  178
  9  \w    -18.00  39.00   0.50   10.00    --   26.00 -47.00 115.78  114
 10  \w    -41.00 -15.00   0.50   40.00    --  -42.00 -86.00  66.61   52
 11  \w    -67.00  13.00   0.50   10.00    --    0.62 -57.00  60.00  160
 12  \w    -46.00 -18.00   0.50   10.00    --   26.00 -52.00 -50.36   56
 13  \w    -41.00 -15.00   0.50   40.00    --  -42.00 -85.00-179.75   52
 14  \w    -60.00 -34.00   0.50   40.00    --  -58.00 -80.00-158.66   52
 15  \w    -68.00 -42.00   0.50   40.00    --  -66.00 -80.00 -82.56   52
 16  \w    -65.00 -39.00   0.50   40.00    --  -62.00 -77.00 -34.55   52
 17  \w    -68.00 -42.00   0.50   40.00    --  -66.00 -79.00   7.80   52
 18  \w    -65.00 -39.00   0.50   40.00    --  -62.00 -76.00  48.29   52
 19  \w    -63.00 -26.00   0.50   40.00    --  -50.00 -79.00 137.49   74
 20  \w    -73.00 -46.00   0.50   40.00    --  -70.00 -79.00  53.82   54
 21  \w    -73.00 -47.00   0.50   40.00    --  -70.00 -78.00  26.37   52
 22  \w    -89.00 -51.00   0.50   40.00    --  -70.00 -67.00 -37.44   76
 23  \w    -80.00 -51.00   0.50   40.00    --  -74.00 -78.00 -85.49   58
 24  \w    -72.00 -46.00   0.50   40.00    --  -70.00 -79.00-122.39   52
 25  \w    -91.00 -53.00   0.50   40.00    --  -74.00 -73.00   7.49   76
 26  \w    -79.00 -51.00   0.50   40.00    --  -74.00 -77.00  93.33   56
 27  \w    -77.00 -51.00   0.50   40.00    --  -74.00 -77.00 146.36   52
 28  \w    -89.00 -51.00   0.50   40.00    --  -74.00 -76.00 115.69   76
 29  \w    -99.00 -51.00   0.50   40.00    --  -78.39-163.00 103.00   96
 30  \w     28.00  54.00   0.50   40.00    --   50.00  79.00-131.15   52
 31  \w     73.00 121.00   0.50   40.00    --   50.00  79.00-131.15   96
 32  \w     94.00 125.00   0.50   40.00    --   54.00  80.00 -94.28   62
 33  \w     87.00 112.00   0.50   40.00    --   79.64 116.00 -18.00   50
 34  \w     92.00 125.00   0.50   40.00    --   54.00  80.00  89.15   66
 35  \w     76.00 101.00   0.50   40.00    --   79.64 163.00 129.00   50
 36  \w     39.00  67.00   0.50   40.00    --   62.00  78.00 112.57   56
 37  \w     42.00  68.00   0.50   40.00    --   66.00  79.00 152.86   52
 38  \w     30.00  63.00   0.50   40.00    --   54.00  80.00  89.15   66
 39  \w     26.00  51.00   0.50   40.00    --   50.00  80.00  10.54   50
 40  \w     38.00  64.00   0.50   40.00    --   62.00  79.00 -25.43   52
 41  \w     58.00 102.00   0.50   40.00    --   79.64  77.00 -60.00   88
 42  \w     87.00 113.00   0.50   40.00    --   66.00  77.00-134.60   52
 43  \w     43.00  68.00   0.50   40.00    --   66.00  79.00-175.90   50
 44  \w     43.00  69.00   0.50   40.00    --   66.00  77.00-134.60   52
 45  \w     30.00  56.00   0.50   40.00    --   54.00  80.00 -94.28   52
 46  \w     26.00  52.00   0.50   40.00    --   50.00  80.00 -33.94   52
 47  \w     31.00  63.00   0.50   40.00    --   54.00  78.00 -61.67   64
 48  \w     15.00  40.00   0.50   40.00    --   42.00  86.00-144.46   50
 49  \w     12.00  37.00   0.50   40.00    --   42.00  92.00 -77.74   50
 50  \w    -21.00   9.00   0.50   10.00    --   14.00 102.00-104.57   60
 51  \w    -72.00  -7.00   0.50   40.00    --  -78.39 116.00 -18.00  130
 52  \w    -39.00  -6.00   0.50   40.00    --  -78.39  37.00   0.00   66
 53  \w    -30.00  -4.00   0.50   40.00    --  -78.39  19.00   0.00   52
 54  \w    -53.00 -28.00   0.50   10.00    --   10.00 151.00  91.45   50
 55  \w     -2.00  42.00   0.50   10.00    --   26.00  88.00 110.45   88
 56  \w    -67.00  -6.00   0.50   40.00    --  -78.39  57.00-180.00  122
 57  \w   -121.00 -94.00   0.50   40.00    --  -66.00 -79.00   7.80   54
 58  \w   -120.00 -56.00   0.50   40.00    --  -78.39 -77.00   0.00  128
 59  \w   -121.00 -95.00   0.50   40.00    --  -50.00 -79.00 137.49   52
 60  \w   -134.00-102.00   0.50   40.00    --  -62.00 -76.00  48.29   64
 61  \w   -134.00-106.00   0.50   40.00    --  -62.00 -77.00 -34.55   56
 62  \w   -122.00 -59.00   0.50   40.00    --  -78.39 -69.00 -85.57  126
 63  \w   -139.00-114.00   0.50   40.00    --  -78.39-116.00-107.00   50
 64  \w   -145.00 -84.00   0.50   40.00    --  -74.00 -78.00 -85.49  122
 65  \w   -132.00 -54.00   0.50   40.00    --  -78.39 -80.00-130.76  156
 66  \w   -143.00 -97.00   0.50   40.00    --  -70.00 -67.00 -37.44   92
 67  \w   -146.00-103.00   0.50   40.00    --  -74.00 -73.00   7.49   86
 68  \w   -145.00 -84.00   0.50   40.00    --  -74.00 -77.00  93.33  122
 69  \w   -136.00-104.00   0.50   40.00    --  -74.00 -77.00 146.36   64
 70  \w   -137.00 -58.00   0.50   40.00    --  -78.39 -70.00 128.13  158
 71  \w   -149.00 -55.00   0.50   40.00    --  -78.00 -76.00 -40.07  188
 72  \w   -149.00 -54.00   0.50   40.00    --  -78.39 -80.00-150.02  190
 73  \w   -139.00 -56.00   0.50   40.00    --  -78.39 -77.00-172.07  166
 74  \w   -139.00 -57.00   0.50   40.00    --  -78.39 -73.00  72.73  164
 75  \w    -99.00 -28.00   0.50   40.00    --  -78.39 125.00  90.00  142
 76  \w   -135.00 -70.00   0.50   40.00    --  -78.39 163.00 129.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0299485000
_diffrn_orient_matrix_UB_12      -0.0908063000
_diffrn_orient_matrix_UB_13      0.0280808000
_diffrn_orient_matrix_UB_21      0.0196378000
_diffrn_orient_matrix_UB_22      -0.0509927000
_diffrn_orient_matrix_UB_23      -0.0552357000
_diffrn_orient_matrix_UB_31      0.1047826000
_diffrn_orient_matrix_UB_32      0.0064592000
_diffrn_orient_matrix_UB_33      -0.0096179000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1391
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            95657
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.432
_diffrn_reflns_theta_max         50.432
_diffrn_reflns_theta_min         2.993
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.471
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0762 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.5276. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_description       needle
_exptl_crystal_F_000             1630
_exptl_crystal_preparation
'The synthesis of this molecule is reported previously.'
_exptl_crystal_recrystallization_method 'slow solvent diffusion'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         11151
_refine_ls_number_restraints     2921
_refine_ls_restrained_S_all      2.009
_refine_ls_R_factor_all          0.2732
_refine_ls_R_factor_gt           0.2192
_refine_ls_shift/su_max          1.340
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5346
_refine_ls_wR_factor_ref         0.5682
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5134
_reflns_number_total             11151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp0c03189_si_002.cif
_cod_data_source_block           tdic15_pl
_cod_database_code               1557917
_shelx_shelxl_version_number     2018/3
_publ_section_exptl
;
Any special experimental details
;
_chemical_oxdiff_formula         'C64 H74 N2 O4'
_cell_oxdiff_angle_alpha         89.021(5)
_cell_oxdiff_angle_beta          79.724(7)
_cell_oxdiff_angle_gamma         74.797(8)
_cell_oxdiff_length_a            14.6569(14)
_cell_oxdiff_length_b            15.3071(12)
_cell_oxdiff_length_c            24.9808(12)
_cell_oxdiff_measurement_reflns_used 12193
_cell_oxdiff_volume              5319.1(7)
_diffrn_oxdiff_digest_frames
;
01838ec0d80ff86cac77fc76c42d8655b00002588d9
;
_diffrn_oxdiff_digest_hkl
;
01cd56d77d5b15300589188a26b74d33a32746
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2EA-C1EA
 1.5 with sigma of 0.01
 C38-C40 \\sim C38-C37 \\sim C36-C37 \\sim C36-C35 \\sim C34-C35 \\sim C34-C33
\\sim C0AA-C33
 with sigma of 0.01
 C28-C29 \\sim C28-C27 \\sim C26-C27 \\sim C26-C25 \\sim C24-C25 \\sim C22-C23
 with sigma of 0.01
 C12-C13 \\sim C11-C10 \\sim C9-C8
 with sigma of 0.01
 C22-C23 \\sim C21-C20 \\sim C19-C18
 with sigma of 0.01
 C18-C17 \\sim C20-C19 \\sim C21-C22
 with sigma of 0.01
 C12-C13 \\sim C12-C11
 with sigma of 0.001
 C12-C13 \\sim C12-C11 \\sim C11-C10
 with sigma of 0.01
 C19-H19A \\sim C19-H19B
 with sigma of 0.01
 C6-C7 \\sim C8-C7
 with sigma of 0.01
 C9-C10 \\sim C11-C10 \\sim C12-C11 \\sim C12-C13 \\sim C5BA-C0DA \\sim
C5BA-C7EA \\sim C7EA-C2EA ~
 C3CA-C2CA \\sim C3CA-C3DA \\sim C4CA-C3DA \\sim C4CA-C0CA \\sim C5CA-C0CA
\\sim C22-C23 \\sim C21-C22
 \\sim C21-C20 \\sim C20-C19 \\sim C19-C18 \\sim C38_$1-C40_$1 \\sim
C38_$1-C37_$1 \\sim C36_$1-C37_$1
 \\sim C36_$1-C35_$1 \\sim C34_$1-C35_$1 \\sim C34_$1-C33_$1 \\sim
C02S_$1-C40_$1 \\sim C42_$1-
 C02S_$1 \\sim C43_$1-C44_$1 \\sim C04K_$1-C45_$1 \\sim C46_$1-C45_$1
 with sigma of 0.01
 C8CA-C2CA \\sim C5BA-C0DA \\sim C7EA-C2EA
 with sigma of 0.01
 C5BA-C7EA \\sim C8CA-C0DA
 with sigma of 0.01
 C7EA-C2EA \\sim C5BA-C0DA \\sim C7EA-C5BA \\sim C8CA-C0DA \\sim C8CA-C2CA
\\sim C3CA-C2CA \\sim C3DA-
 C3CA \\sim C4CA-C3DA \\sim C4CA-C0CA \\sim C5CA-C0CA \\sim C8DA-C5CA
 with sigma of 0.1
 C2EA-C1EA \\sim C7EA-C2EA
 with sigma of 0.1
 C7EA-C2EA \\sim C7EA-C5BA
 with sigma of 0.1
 C5-C6 \\sim C6-C7
 with sigma of 0.1
 C5-C6 \\sim C4-C5
 with sigma of 0.02
 N006-C40 \\sim N21-C23 \\sim N01U-C2CA \\sim N3BA-C8
 with sigma of 0.1
 C7-H7B \\sim C7-H7A \\sim C9-H9B \\sim C9-H9A \\sim C10-H10B \\sim C10-H10A
 with sigma of 0.02
 C17-C16 \\sim C17-C18 \\sim C19-C18 \\sim C19-C20 \\sim C21-C20 \\sim C21-C22
\\sim C23-C22 \\sim C23-C24
 \\sim C25-C24 \\sim C25-C26 \\sim C27-C26 \\sim C27-C28 \\sim C28-C29
 with sigma of 0.02
 C14-C15 \\sim C14-C13 \\sim C13-C12 \\sim C11-C12 \\sim C10-C11 \\sim C9-C10
\\sim C8-C9 \\sim C7-C8 \\sim C6-
 C7 \\sim C5-C6 \\sim C4-C5 \\sim C4-C3
 with sigma of 0.02
 C4-C3 \\sim C4-C5 \\sim C5-C6 \\sim C6-C7 \\sim C7-C8 \\sim C8-C9 \\sim C9-C10
\\sim C10-C11 \\sim C11-C12 ~
 C13-C12 \\sim C14-C13 \\sim C14-C15
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(C02S)=Sof(H02A)=Sof(H02B)=Sof(C04K)=Sof(H04A)=Sof(H04B)=Sof(C42)=
 Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=
 Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=Sof(H36B)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=1-FVAR(2)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(C20)=Sof(H20A)=
 Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C22)=Sof(H22A)=Sof(H22B)=FVAR(2)
 Sof(C0CA)=Sof(H0CA)=Sof(H0CB)=Sof(C3CA)=Sof(H3CA)=Sof(H3CB)=Sof(C3DA)=
 Sof(H3DA)=Sof(H3DB)=Sof(C4CA)=Sof(H4CA)=Sof(H4CB)=Sof(C5CA)=Sof(H5CA)=
 Sof(H5CB)=1-FVAR(3)
 Sof(C0DA)=Sof(H0DA)=Sof(H0DB)=Sof(C2EA)=Sof(H2EA)=Sof(H2EB)=Sof(C5BA)=
 Sof(H5BA)=Sof(H5BB)=Sof(C7EA)=Sof(H7EA)=Sof(H7EB)=Sof(C8CA)=Sof(H8CA)=
 Sof(H8CB)=FVAR(3)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C6)=Sof(H6A)=Sof(H6B)=1-FVAR(4)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=FVAR(4)
 Fixed Sof: C40(0.5) H40(0.5)
6.a Ternary CH refined with riding coordinates:
 C40(H40), C2CA(H2CA), C8(H8), C23(H23)
6.b Secondary CH2 refined with riding coordinates:
 C02S(H02A,H02B), C04K(H04A,H04B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C0CA(H0CA,H0CB), C0DA(H0DA,
 H0DB), C1EA(H1EA,H1EB), C2EA(H2EA,H2EB), C3CA(H3CA,H3CB), C3DA(H3DA,H3DB),
 C4CA(H4CA,H4CB), C5BA(H5BA,H5BB), C5CA(H5CA,H5CB), C7EA(H7EA,H7EB), C8CA(H8CA,
 H8CB), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,
 H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,
 H14B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B),
 C21(H21A,H21B), C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
  C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B)
6.c Me refined with riding coordinates:
 C8DA(H8DA,H8DB,H8DC), C9EA(H9EA,H9EB,H9EC)
6.d Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C001(H001), C01D(H01D), C01H(H01H), C013(H013), C015(H015),
 C00H(H00H), C01J(H01J), C01L(H01L), C01N(H01N), C017(H017), C034(H034),
 C1AA(H1AA), C2AA(H2AA), C4BA(H4BA), C6BA(H6BA), C1DA(H1DA), C2DA(H2DA),
 C7AA(H7AA), C8AA(H8AA), C3EA(H3EA), C4EA(H4EA), C7BA(H7BA), C9BA(H9BA)
6.e Fitted hexagon refined as free rotating group:
 C1BA(C8BA,C2BA,C3BA,C4BA,C6BA), C3AA(C4AA,C5AA,C6AA,C7AA,C8AA), C5DA(C6DA,
 C7DA,C9DA,C3EA,C4EA)
6.f Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C46(H46A,H46B,H46C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C30(H30A,H30B,H30C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              9920
_shelx_hkl_checksum              38372
_shelx_fab_checksum              9964
_olex2_exptl_crystal_mounting_method 'using paratone oil onto fiber loop '
_olex2_submission_original_sample_id TDIC15
_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 4.859
_oxdiff_exptl_absorpt_empirical_full_min 0.358